# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1973130'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C184.67 H234.02 Ca F20 N4 Na2 O17 Ti8, 14(C2 H3 N)'
_chemical_formula_sum            'C212.67 H266.02 Ca F20 N18 Na2 O17 Ti8'
_chemical_formula_weight         4195.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   20.9093(17)
_cell_length_b                   23.0191(7)
_cell_length_c                   23.6904(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.755(5)
_cell_angle_gamma                90
_cell_volume                     11237.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8729
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      22.94

_exptl_crystal_description       blade
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             4404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.373
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    0.2
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 
goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            108461
_diffrn_reflns_av_unetI/netI     0.1906
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26376
_reflns_number_gt                8680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2170P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26376
_refine_ls_number_parameters     1389
_refine_ls_number_restraints     1070
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.1153
_refine_ls_wR_factor_ref         0.3987
_refine_ls_wR_factor_gt          0.3046
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.20252(11) 0.33350(7) 0.87244(6) 0.1000(7) Uani 1 1 d . . . . .
Ti2 Ti 0.28469(7) 0.33593(4) 0.73528(5) 0.0615(4) Uani 1 1 d . . . . .
Ti3 Ti 0.42124(7) 0.33341(5) 0.64446(5) 0.0606(4) Uani 1 1 d . . . . .
Ti4 Ti 0.46823(8) 0.33506(5) 0.80897(5) 0.0669(5) Uani 1 1 d . . . . .
Ca1 Ca 0.35435(15) 0.250000 0.87124(10) 0.0891(9) Uani 1 2 d S T P . .
F1 F 0.2886(3) 0.3487(2) 0.9104(2) 0.135(2) Uani 1 1 d . . . . .
F2 F 0.1246(3) 0.3060(2) 0.8218(2) 0.1094(17) Uani 1 1 d . . . . .
F3 F 0.2446(2) 0.32586(15) 0.80259(17) 0.0754(13) Uani 1 1 d . . . . .
F4 F 0.3395(2) 0.33499(14) 0.67861(15) 0.0650(11) Uani 1 1 d . . . . .
F5 F 0.3697(2) 0.33952(13) 0.79031(15) 0.0677(12) Uani 1 1 d . . . . .
F6 F 0.4987(2) 0.32087(16) 0.62261(17) 0.0762(13) Uani 1 1 d . . . . .
F7 F 0.4638(2) 0.33684(13) 0.72584(14) 0.0617(11) Uani 1 1 d . . . . .
F8 F 0.4584(2) 0.32236(16) 0.88365(16) 0.0830(14) Uani 1 1 d . . . . .
F9 F 0.2309(4) 0.250000 0.8789(2) 0.090(2) Uani 1 2 d S T P . .
F10 F 0.2987(3) 0.250000 0.7447(2) 0.0614(15) Uani 1 2 d S T P . .
F11 F 0.4177(3) 0.250000 0.6621(2) 0.0672(16) Uani 1 2 d S T P . .
F12 F 0.4487(3) 0.250000 0.7970(2) 0.0662(16) Uani 1 2 d S T P . .
O1 O 0.1698(5) 0.3246(4) 0.9355(3) 0.165(4) Uani 1 1 d . . . . .
O2 O 0.1809(3) 0.4078(2) 0.8572(2) 0.103(2) Uani 1 1 d . . . . .
O3 O 0.2768(2) 0.41264(17) 0.7376(2) 0.0706(14) Uani 1 1 d . . . . .
O5 O 0.3715(3) 0.32104(19) 0.5756(2) 0.0667(14) Uani 1 1 d . . . . .
O4 O 0.2127(3) 0.32410(17) 0.6862(2) 0.0677(14) Uani 1 1 d . . . . .
O6 O 0.4215(2) 0.41140(17) 0.6435(2) 0.0673(14) Uani 1 1 d . . . . .
O7 O 0.4739(3) 0.41295(17) 0.8117(2) 0.0726(15) Uani 1 1 d . . . . .
O8 O 0.5530(3) 0.32072(19) 0.8165(2) 0.0687(15) Uani 1 1 d . . . . .
O9 O 0.4000(9) 0.250000 0.9883(5) 0.187(6) Uani 1 2 d S T P . .
C1 C 0.1495(7) 0.3393(6) 0.9865(4) 0.138(5) Uani 1 1 d . . . . .
C2 C 0.1706(6) 0.3048(5) 1.0340(4) 0.118(4) Uani 1 1 d . . . . .
C3 C 0.1521(7) 0.3241(5) 1.0844(4) 0.130(4) Uani 1 1 d . . . . .
H3 H 0.166100 0.302608 1.118478 0.156 Uiso 1 1 calc R U . . .
C4 C 0.1138(8) 0.3735(6) 1.0877(5) 0.137(5) Uani 1 1 d . . . . .
C5 C 0.0948(7) 0.4053(5) 1.0398(5) 0.143(5) Uani 1 1 d . . . . .
H5 H 0.068823 0.438852 1.041653 0.172 Uiso 1 1 calc R U . . .
C6 C 0.1126(7) 0.3899(6) 0.9877(4) 0.142(5) Uani 1 1 d . . . . .
C7 C 0.0966(8) 0.3893(6) 1.1467(5) 0.182(6) Uani 1 1 d D U . . .
C8 C 0.0341(15) 0.4306(14) 1.1394(15) 0.236(10) Uani 0.63(2) 1 d D U P A 1
H8A H 0.041648 0.464905 1.116898 0.354 Uiso 0.63(2) 1 calc R U P A 1
H8B H -0.003760 0.409365 1.119636 0.354 Uiso 0.63(2) 1 calc R U P A 1
H8C H 0.026196 0.442904 1.177242 0.354 Uiso 0.63(2) 1 calc R U P A 1
C9 C 0.0763(18) 0.3399(10) 1.1818(11) 0.200(9) Uani 0.63(2) 1 d D U P A 1
H9A H 0.066699 0.354999 1.218116 0.301 Uiso 0.63(2) 1 calc R U P A 1
H9B H 0.037555 0.321094 1.160510 0.301 Uiso 0.63(2) 1 calc R U P A 1
H9C H 0.111633 0.311436 1.189566 0.301 Uiso 0.63(2) 1 calc R U P A 1
C10 C 0.1632(11) 0.4070(14) 1.1865(9) 0.215(9) Uani 0.63(2) 1 d D U P A 1
H10A H 0.182875 0.439580 1.168966 0.322 Uiso 0.63(2) 1 calc R U P A 1
H10B H 0.154642 0.418615 1.224286 0.322 Uiso 0.63(2) 1 calc R U P A 1
H10C H 0.192888 0.373797 1.190508 0.322 Uiso 0.63(2) 1 calc R U P A 1
C8X C 0.068(3) 0.4536(11) 1.1414(16) 0.202(11) Uani 0.37(2) 1 d D U P A 2
H8D H 0.103978 0.481319 1.141410 0.303 Uiso 0.37(2) 1 calc R U P A 2
H8E H 0.037386 0.457416 1.105595 0.303 Uiso 0.37(2) 1 calc R U P A 2
H8F H 0.046346 0.461788 1.173901 0.303 Uiso 0.37(2) 1 calc R U P A 2
C9X C 0.0376(19) 0.3518(17) 1.146(2) 0.199(10) Uani 0.37(2) 1 d D U P A 2
H9D H 0.020780 0.357241 1.181981 0.298 Uiso 0.37(2) 1 calc R U P A 2
H9E H 0.004255 0.362663 1.113715 0.298 Uiso 0.37(2) 1 calc R U P A 2
H9F H 0.049477 0.310903 1.142535 0.298 Uiso 0.37(2) 1 calc R U P A 2
C10X C 0.141(3) 0.366(2) 1.2038(14) 0.230(12) Uani 0.37(2) 1 d D U P A 2
H10D H 0.182460 0.386902 1.209979 0.346 Uiso 0.37(2) 1 calc R U P A 2
H10E H 0.118860 0.372160 1.236489 0.346 Uiso 0.37(2) 1 calc R U P A 2
H10F H 0.149221 0.324302 1.199757 0.346 Uiso 0.37(2) 1 calc R U P A 2
C11 C 0.0972(9) 0.4291(7) 0.9363(5) 0.156(6) Uani 1 1 d . . . . .
H11A H 0.086281 0.403870 0.902184 0.187 Uiso 1 1 calc R U . . .
H11B H 0.057305 0.450804 0.940145 0.187 Uiso 1 1 calc R U . . .
C12 C 0.1872(7) 0.4582(5) 0.8874(4) 0.117(4) Uani 1 1 d . . . . .
C13 C 0.1417(9) 0.4689(5) 0.9243(5) 0.133(5) Uani 1 1 d . . . . .
C14 C 0.1516(10) 0.5227(7) 0.9551(5) 0.184(9) Uani 1 1 d . . . . .
H14 H 0.124609 0.530594 0.982588 0.220 Uiso 1 1 calc R U . . .
C15 C 0.1963(12) 0.5626(5) 0.9479(6) 0.188(10) Uani 1 1 d . . . . .
C16 C 0.2392(8) 0.5506(4) 0.9101(5) 0.152(6) Uani 1 1 d . . . . .
H16 H 0.272841 0.577090 0.905730 0.183 Uiso 1 1 calc R U . . .
C17 C 0.2314(8) 0.4973(4) 0.8782(4) 0.121(5) Uani 1 1 d . . . . .
C18 C 0.2181(9) 0.6266(11) 0.9800(10) 0.143(5) Uani 0.575(12) 1 d D U P B 1
C19 C 0.2816(11) 0.6508(9) 0.9772(10) 0.158(6) Uani 0.575(12) 1 d D U P B 1
H19A H 0.315160 0.622276 0.991503 0.238 Uiso 0.575(12) 1 calc R U P B 1
H19B H 0.284188 0.660645 0.937399 0.238 Uiso 0.575(12) 1 calc R U P B 1
H19C H 0.288168 0.686004 1.000796 0.238 Uiso 0.575(12) 1 calc R U P B 1
C20 C 0.2126(11) 0.6016(10) 1.0493(8) 0.144(6) Uani 0.575(12) 1 d D U P B 1
H20A H 0.169263 0.585627 1.049532 0.217 Uiso 0.575(12) 1 calc R U P B 1
H20B H 0.245274 0.571379 1.060577 0.217 Uiso 0.575(12) 1 calc R U P B 1
H20C H 0.220375 0.634072 1.076431 0.217 Uiso 0.575(12) 1 calc R U P B 1
C21 C 0.1568(12) 0.6582(11) 0.9617(12) 0.157(7) Uani 0.575(12) 1 d D U P B 1
H21A H 0.120222 0.633569 0.967394 0.235 Uiso 0.575(12) 1 calc R U P B 1
H21B H 0.156720 0.693755 0.984487 0.235 Uiso 0.575(12) 1 calc R U P B 1
H21C H 0.152740 0.668396 0.921090 0.235 Uiso 0.575(12) 1 calc R U P B 1
C18X C 0.1881(14) 0.6154(13) 0.9857(12) 0.151(6) Uani 0.425(12) 1 d D U P B 2
C19X C 0.2492(13) 0.6131(15) 1.0283(14) 0.155(7) Uani 0.425(12) 1 d D U P B 2
H19D H 0.247735 0.579813 1.053823 0.232 Uiso 0.425(12) 1 calc R U P B 2
H19E H 0.286242 0.609001 1.008230 0.232 Uiso 0.425(12) 1 calc R U P B 2
H19F H 0.253756 0.649010 1.050842 0.232 Uiso 0.425(12) 1 calc R U P B 2
C20X C 0.1217(13) 0.6174(11) 1.0214(12) 0.143(7) Uani 0.425(12) 1 d D U P B 2
H20D H 0.122322 0.582910 1.045760 0.214 Uiso 0.425(12) 1 calc R U P B 2
H20E H 0.124087 0.652407 1.045117 0.214 Uiso 0.425(12) 1 calc R U P B 2
H20F H 0.081530 0.617872 0.993290 0.214 Uiso 0.425(12) 1 calc R U P B 2
C21X C 0.1913(18) 0.6660(14) 0.9476(14) 0.157(8) Uani 0.425(12) 1 d D U P B 2
H21D H 0.151377 0.668021 0.919329 0.236 Uiso 0.425(12) 1 calc R U P B 2
H21E H 0.196147 0.701652 0.970509 0.236 Uiso 0.425(12) 1 calc R U P B 2
H21F H 0.228633 0.661642 0.927896 0.236 Uiso 0.425(12) 1 calc R U P B 2
C22 C 0.2736(6) 0.4885(3) 0.8347(4) 0.107(4) Uani 1 1 d . . . . .
H22A H 0.289994 0.448114 0.837084 0.129 Uiso 1 1 calc R U . . .
H22B H 0.311348 0.514962 0.842777 0.129 Uiso 1 1 calc R U . . .
C23 C 0.2390(4) 0.4619(3) 0.7274(3) 0.072(2) Uani 1 1 d . . . . .
C24 C 0.2369(4) 0.5001(3) 0.7741(3) 0.079(2) Uani 1 1 d . . . . .
C25 C 0.1989(5) 0.5488(3) 0.7639(3) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.197323 0.574772 0.794765 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1632(4) 0.5619(3) 0.7117(4) 0.082(3) Uani 1 1 d . . . . .
C27 C 0.1674(4) 0.5241(3) 0.6660(3) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.143388 0.532684 0.629197 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2063(4) 0.4735(3) 0.6731(3) 0.066(2) Uani 1 1 d . . . . .
C29 C 0.1159(5) 0.6141(3) 0.7042(3) 0.099(3) Uani 1 1 d D U . . .
C30 C 0.0541(11) 0.5867(15) 0.719(2) 0.115(8) Uani 0.40(5) 1 d D U P C 1
H30A H 0.062552 0.572358 0.758476 0.173 Uiso 0.40(5) 1 calc R U P C 1
H30B H 0.019518 0.615909 0.715010 0.173 Uiso 0.40(5) 1 calc R U P C 1
H30C H 0.040574 0.554279 0.692826 0.173 Uiso 0.40(5) 1 calc R U P C 1
C31 C 0.137(2) 0.6643(13) 0.7450(17) 0.143(10) Uani 0.40(5) 1 d D U P C 1
H31A H 0.145946 0.649768 0.784431 0.214 Uiso 0.40(5) 1 calc R U P C 1
H31B H 0.176091 0.682256 0.735282 0.214 Uiso 0.40(5) 1 calc R U P C 1
H31C H 0.102045 0.693257 0.741544 0.214 Uiso 0.40(5) 1 calc R U P C 1
C32 C 0.102(2) 0.636(2) 0.6427(8) 0.098(8) Uani 0.40(5) 1 d D U P C 1
H32A H 0.088168 0.603349 0.616868 0.148 Uiso 0.40(5) 1 calc R U P C 1
H32B H 0.066692 0.664849 0.639020 0.148 Uiso 0.40(5) 1 calc R U P C 1
H32C H 0.140738 0.653849 0.632758 0.148 Uiso 0.40(5) 1 calc R U P C 1
C30X C 0.0622(12) 0.6083(17) 0.7400(13) 0.147(7) Uani 0.60(5) 1 d D U P C 2
H30D H 0.081432 0.601995 0.780235 0.221 Uiso 0.60(5) 1 calc R U P C 2
H30E H 0.036211 0.643992 0.736721 0.221 Uiso 0.60(5) 1 calc R U P C 2
H30F H 0.034299 0.575297 0.726182 0.221 Uiso 0.60(5) 1 calc R U P C 2
C31X C 0.1597(15) 0.6656(8) 0.7250(15) 0.136(8) Uani 0.60(5) 1 d D U P C 2
H31D H 0.194003 0.668832 0.701700 0.204 Uiso 0.60(5) 1 calc R U P C 2
H31E H 0.133863 0.701344 0.721493 0.204 Uiso 0.60(5) 1 calc R U P C 2
H31F H 0.179236 0.659643 0.765208 0.204 Uiso 0.60(5) 1 calc R U P C 2
C32X C 0.0846(14) 0.6238(14) 0.6420(5) 0.086(6) Uani 0.60(5) 1 d D U P C 2
H32D H 0.118560 0.627636 0.618340 0.129 Uiso 0.60(5) 1 calc R U P C 2
H32E H 0.056673 0.590752 0.628603 0.129 Uiso 0.60(5) 1 calc R U P C 2
H32F H 0.058585 0.659447 0.639142 0.129 Uiso 0.60(5) 1 calc R U P C 2
C33 C 0.2043(4) 0.4316(3) 0.6245(3) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.200108 0.453458 0.588076 0.078 Uiso 1 1 calc R U . . .
H33B H 0.245603 0.409642 0.629363 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1544(4) 0.3398(3) 0.6546(3) 0.0600(19) Uani 1 1 d . . . . .
C35 C 0.1504(4) 0.3909(3) 0.6215(3) 0.0585(19) Uani 1 1 d . . . . .
C36 C 0.0901(4) 0.4037(3) 0.5894(3) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.086749 0.437280 0.565779 0.084 Uiso 1 1 calc R U . . .
C37 C 0.0347(5) 0.3711(3) 0.5896(3) 0.079(2) Uani 1 1 d . . . . .
C38 C 0.0431(4) 0.3207(3) 0.6246(3) 0.072(2) Uani 1 1 d . . . . .
H38 H 0.006311 0.297162 0.626962 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1014(4) 0.3049(3) 0.6549(3) 0.062(2) Uani 1 1 d . . . . .
C40 C -0.0303(6) 0.3843(4) 0.5557(5) 0.112(3) Uani 1 1 d . . . . .
C41 C -0.0296(6) 0.4360(5) 0.5145(5) 0.130(4) Uani 1 1 d . . . . .
H41A H -0.073975 0.444128 0.495188 0.195 Uiso 1 1 calc R U . . .
H41B H -0.002488 0.426407 0.485874 0.195 Uiso 1 1 calc R U . . .
H41C H -0.011961 0.470307 0.536186 0.195 Uiso 1 1 calc R U . . .
C42 C -0.0546(7) 0.3320(5) 0.5114(5) 0.153(5) Uani 1 1 d . . . . .
H42A H -0.055415 0.295558 0.532674 0.230 Uiso 1 1 calc R U . . .
H42B H -0.024832 0.328156 0.483841 0.230 Uiso 1 1 calc R U . . .
H42C H -0.098348 0.340652 0.490916 0.230 Uiso 1 1 calc R U . . .
C43 C -0.0790(7) 0.3895(7) 0.5903(6) 0.170(6) Uani 1 1 d . . . . .
H43A H -0.067828 0.421362 0.617684 0.255 Uiso 1 1 calc R U . . .
H43B H -0.081999 0.353157 0.611177 0.255 Uiso 1 1 calc R U . . .
H43C H -0.120784 0.397729 0.566014 0.255 Uiso 1 1 calc R U . . .
C44 C 0.1047(6) 0.250000 0.6913(4) 0.064(3) Uani 1 2 d S T P . .
H44A H 0.145635 0.249999 0.719255 0.076 Uiso 1 2 calc R U P . .
H44B H 0.068188 0.250000 0.712994 0.076 Uiso 1 2 calc R U P . .
C45 C 0.2087(8) 0.250000 1.0316(6) 0.112(5) Uani 1 2 d S T P . .
H45A H 0.227197 0.249999 0.995808 0.134 Uiso 1 2 calc R U P . .
H45B H 0.245451 0.250001 1.064074 0.134 Uiso 1 2 calc R U P . .
C46 C 0.3194(4) 0.3388(3) 0.5371(3) 0.065(2) Uani 1 1 d . . . . .
C47 C 0.2645(4) 0.3050(3) 0.5281(3) 0.061(2) Uani 1 1 d . . . . .
C48 C 0.2132(4) 0.3239(3) 0.4860(3) 0.072(2) Uani 1 1 d . . . . .
H48 H 0.174337 0.301686 0.479480 0.087 Uiso 1 1 calc R U . . .
C49 C 0.2167(5) 0.3742(3) 0.4529(3) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.2717(5) 0.4064(4) 0.4660(3) 0.075(2) Uani 1 1 d . . . . .
H50 H 0.274571 0.441292 0.445153 0.090 Uiso 1 1 calc R U . . .
C51 C 0.3241(4) 0.3916(3) 0.5080(3) 0.066(2) Uani 1 1 d . . . . .
C52 C 0.1607(5) 0.3918(4) 0.4076(4) 0.102(3) Uani 1 1 d D U . . .
C53 C 0.1008(7) 0.3516(7) 0.4059(7) 0.184(6) Uani 1 1 d D U . D 1
H53A H 0.089160 0.349390 0.444188 0.276 Uiso 1 1 calc R U . D 1
H53B H 0.064222 0.367356 0.378912 0.276 Uiso 1 1 calc R U . D 1
H53C H 0.111300 0.312614 0.393505 0.276 Uiso 1 1 calc R U . D 1
C54 C 0.1833(10) 0.3989(9) 0.3533(6) 0.134(5) Uani 0.622(12) 1 d D U P D 1
H54A H 0.146830 0.410387 0.323767 0.201 Uiso 0.622(12) 1 calc R U P D 1
H54B H 0.216836 0.429072 0.357162 0.201 Uiso 0.622(12) 1 calc R U P D 1
H54C H 0.201415 0.362138 0.342466 0.201 Uiso 0.622(12) 1 calc R U P D 1
C55 C 0.1388(9) 0.4556(7) 0.4247(7) 0.121(5) Uani 0.622(12) 1 d D U P D 1
H55A H 0.122995 0.453673 0.461248 0.182 Uiso 0.622(12) 1 calc R U P D 1
H55B H 0.176063 0.482066 0.428303 0.182 Uiso 0.622(12) 1 calc R U P D 1
H55C H 0.104177 0.469997 0.394843 0.182 Uiso 0.622(12) 1 calc R U P D 1
C53X C 0.1436(16) 0.3413(10) 0.3592(9) 0.122(7) Uani 0.378(12) 1 d D U P D 2
H53D H 0.182373 0.332451 0.342569 0.183 Uiso 0.378(12) 1 calc R U P D 2
H53E H 0.129335 0.306217 0.376887 0.183 Uiso 0.378(12) 1 calc R U P D 2
H53F H 0.108927 0.354880 0.328976 0.183 Uiso 0.378(12) 1 calc R U P D 2
C54X C 0.1009(11) 0.4043(13) 0.4320(10) 0.107(6) Uani 0.378(12) 1 d D U P D 2
H54D H 0.065743 0.415568 0.401157 0.160 Uiso 0.378(12) 1 calc R U P D 2
H54E H 0.088167 0.369494 0.451186 0.160 Uiso 0.378(12) 1 calc R U P D 2
H54F H 0.109551 0.436096 0.459798 0.160 Uiso 0.378(12) 1 calc R U P D 2
C55X C 0.1755(13) 0.4448(10) 0.3702(10) 0.109(6) Uani 0.378(12) 1 d D U P D 2
H55D H 0.214694 0.436839 0.354023 0.164 Uiso 0.378(12) 1 calc R U P D 2
H55E H 0.138760 0.450941 0.339107 0.164 Uiso 0.378(12) 1 calc R U P D 2
H55F H 0.182124 0.479691 0.394172 0.164 Uiso 0.378(12) 1 calc R U P D 2
C56 C 0.3817(4) 0.4322(3) 0.5236(3) 0.078(2) Uani 1 1 d . . . . .
H56A H 0.421238 0.408904 0.536629 0.093 Uiso 1 1 calc R U . . .
H56B H 0.388322 0.454093 0.489068 0.093 Uiso 1 1 calc R U . . .
C57 C 0.3903(4) 0.4632(3) 0.6275(4) 0.072(2) Uani 1 1 d . . . . .
C58 C 0.3722(4) 0.4741(3) 0.5696(4) 0.076(2) Uani 1 1 d . . . . .
C59 C 0.3401(4) 0.5277(3) 0.5538(4) 0.095(3) Uani 1 1 d . . . . .
H59 H 0.326009 0.536368 0.514506 0.114 Uiso 1 1 calc R U . . .
C60 C 0.3292(4) 0.5681(3) 0.5961(5) 0.091(3) Uani 1 1 d . . . . .
C61 C 0.3509(4) 0.5540(3) 0.6527(4) 0.091(3) Uani 1 1 d . . . . .
H61 H 0.345116 0.581566 0.681278 0.109 Uiso 1 1 calc R U . . .
C62 C 0.3806(4) 0.5021(3) 0.6698(4) 0.074(2) Uani 1 1 d . . . . .
C63 C 0.2970(6) 0.6255(4) 0.5762(6) 0.125(4) Uani 1 1 d . . . . .
C64 C 0.2338(6) 0.6150(4) 0.5403(6) 0.161(6) Uani 1 1 d . . . . .
H64A H 0.207861 0.650662 0.537756 0.241 Uiso 1 1 calc R U . . .
H64B H 0.211134 0.584018 0.557271 0.241 Uiso 1 1 calc R U . . .
H64C H 0.240186 0.603353 0.501852 0.241 Uiso 1 1 calc R U . . .
C65 C 0.3399(7) 0.6617(4) 0.5509(7) 0.183(7) Uani 1 1 d . . . . .
H65A H 0.352676 0.641628 0.518107 0.274 Uiso 1 1 calc R U . . .
H65B H 0.378563 0.670166 0.579313 0.274 Uiso 1 1 calc R U . . .
H65C H 0.317799 0.698081 0.538072 0.274 Uiso 1 1 calc R U . . .
C66 C 0.2809(8) 0.6602(4) 0.6281(7) 0.174(6) Uani 1 1 d . . . . .
H66A H 0.245816 0.687773 0.615045 0.262 Uiso 1 1 calc R U . . .
H66B H 0.319583 0.681538 0.646308 0.262 Uiso 1 1 calc R U . . .
H66C H 0.267312 0.633344 0.655899 0.262 Uiso 1 1 calc R U . . .
C67 C 0.4018(5) 0.4893(3) 0.7320(3) 0.080(3) Uani 1 1 d . . . . .
H67A H 0.374487 0.512640 0.753825 0.096 Uiso 1 1 calc R U . . .
H67B H 0.392231 0.447911 0.738365 0.096 Uiso 1 1 calc R U . . .
C68 C 0.5050(5) 0.4625(3) 0.7966(3) 0.075(2) Uani 1 1 d . . . . .
C69 C 0.4709(4) 0.5001(3) 0.7574(4) 0.074(2) Uani 1 1 d . . . . .
C70 C 0.5021(5) 0.5506(3) 0.7426(4) 0.084(3) Uani 1 1 d . . . . .
H70 H 0.478976 0.576754 0.715586 0.100 Uiso 1 1 calc R U . . .
C71 C 0.5654(5) 0.5630(3) 0.7665(4) 0.086(3) Uani 1 1 d . . . . .
C72 C 0.5976(5) 0.5236(3) 0.8056(4) 0.084(3) Uani 1 1 d . . . . .
H72 H 0.641064 0.531923 0.822816 0.101 Uiso 1 1 calc R U . . .
C73 C 0.5696(5) 0.4727(3) 0.8206(3) 0.084(3) Uani 1 1 d . . . . .
C74 C 0.6008(5) 0.6169(3) 0.7493(5) 0.103(3) Uani 1 1 d . . . . .
C75 C 0.5565(6) 0.6584(4) 0.7133(6) 0.153(5) Uani 1 1 d . . . . .
H75A H 0.582202 0.689369 0.699649 0.229 Uiso 1 1 calc R U . . .
H75B H 0.526391 0.675369 0.736263 0.229 Uiso 1 1 calc R U . . .
H75C H 0.531926 0.637756 0.680483 0.229 Uiso 1 1 calc R U . . .
C76 C 0.6365(7) 0.6478(5) 0.8022(5) 0.155(6) Uani 1 1 d . . . . .
H76A H 0.659807 0.681390 0.790429 0.232 Uiso 1 1 calc R U . . .
H76B H 0.667468 0.620956 0.824296 0.232 Uiso 1 1 calc R U . . .
H76C H 0.605140 0.660877 0.825899 0.232 Uiso 1 1 calc R U . . .
C77 C 0.6501(7) 0.5983(5) 0.7119(6) 0.154(5) Uani 1 1 d . . . . .
H77A H 0.627184 0.585392 0.674492 0.230 Uiso 1 1 calc R U . . .
H77B H 0.676560 0.566295 0.730602 0.230 Uiso 1 1 calc R U . . .
H77C H 0.678236 0.631231 0.706771 0.230 Uiso 1 1 calc R U . . .
C78 C 0.6096(5) 0.4281(3) 0.8590(3) 0.086(3) Uani 1 1 d . . . . .
H78A H 0.643852 0.447763 0.886251 0.103 Uiso 1 1 calc R U . . .
H78B H 0.581479 0.406084 0.881058 0.103 Uiso 1 1 calc R U . . .
C79 C 0.6073(5) 0.3367(3) 0.7991(3) 0.068(2) Uani 1 1 d . . . . .
C80 C 0.6388(5) 0.3887(3) 0.8218(3) 0.074(2) Uani 1 1 d . . . . .
C81 C 0.6954(6) 0.4029(4) 0.8038(4) 0.092(3) Uani 1 1 d . . . . .
H81 H 0.717467 0.436611 0.820146 0.110 Uiso 1 1 calc R U . . .
C82 C 0.7231(6) 0.3732(4) 0.7646(5) 0.104(3) Uani 1 1 d . . . . .
C83 C 0.6882(5) 0.3237(4) 0.7418(4) 0.093(3) Uani 1 1 d . . . . .
H83 H 0.704095 0.302314 0.712760 0.111 Uiso 1 1 calc R U . . .
C84 C 0.6335(5) 0.3052(3) 0.7588(3) 0.074(2) Uani 1 1 d . . . . .
C85 C 0.7871(11) 0.3936(7) 0.7513(8) 0.139(5) Uani 0.638(12) 1 d D U P E 1
C86 C 0.8130(12) 0.3529(9) 0.7069(11) 0.166(7) Uani 0.638(12) 1 d D U P E 1
H86A H 0.854657 0.367673 0.699337 0.249 Uiso 0.638(12) 1 calc R U P E 1
H86B H 0.818753 0.313500 0.722554 0.249 Uiso 0.638(12) 1 calc R U P E 1
H86C H 0.781600 0.352202 0.671121 0.249 Uiso 0.638(12) 1 calc R U P E 1
C87 C 0.7810(11) 0.4548(7) 0.7252(10) 0.159(7) Uani 0.638(12) 1 d D U P E 1
H87A H 0.823205 0.467278 0.716773 0.238 Uiso 0.638(12) 1 calc R U P E 1
H87B H 0.749171 0.454326 0.689648 0.238 Uiso 0.638(12) 1 calc R U P E 1
H87C H 0.766652 0.481925 0.752370 0.238 Uiso 0.638(12) 1 calc R U P E 1
C88 C 0.8379(10) 0.3953(9) 0.8083(9) 0.164(7) Uani 0.638(12) 1 d D U P E 1
H88A H 0.879838 0.408554 0.800009 0.246 Uiso 0.638(12) 1 calc R U P E 1
H88B H 0.822765 0.422030 0.835374 0.246 Uiso 0.638(12) 1 calc R U P E 1
H88C H 0.842650 0.356245 0.825000 0.246 Uiso 0.638(12) 1 calc R U P E 1
C85X C 0.7823(16) 0.3909(12) 0.7315(14) 0.141(7) Uani 0.362(12) 1 d D U P E 2
C86X C 0.7668(16) 0.3971(16) 0.6646(13) 0.148(9) Uani 0.362(12) 1 d D U P E 2
H86D H 0.747881 0.360774 0.647787 0.222 Uiso 0.362(12) 1 calc R U P E 2
H86E H 0.735904 0.428922 0.654367 0.222 Uiso 0.362(12) 1 calc R U P E 2
H86F H 0.806910 0.405422 0.649918 0.222 Uiso 0.362(12) 1 calc R U P E 2
C87X C 0.812(2) 0.4485(13) 0.7553(17) 0.160(9) Uani 0.362(12) 1 d D U P E 2
H87D H 0.781023 0.480049 0.742875 0.240 Uiso 0.362(12) 1 calc R U P E 2
H87E H 0.820202 0.446753 0.797264 0.240 Uiso 0.362(12) 1 calc R U P E 2
H87F H 0.852267 0.455501 0.741124 0.240 Uiso 0.362(12) 1 calc R U P E 2
C88X C 0.8340(19) 0.3430(13) 0.7533(19) 0.162(9) Uani 0.362(12) 1 d D U P E 2
H88D H 0.817468 0.304892 0.739095 0.243 Uiso 0.362(12) 1 calc R U P E 2
H88E H 0.874374 0.351388 0.739120 0.243 Uiso 0.362(12) 1 calc R U P E 2
H88F H 0.842310 0.342640 0.795260 0.243 Uiso 0.362(12) 1 calc R U P E 2
C89 C 0.5976(6) 0.250000 0.7333(5) 0.076(3) Uani 1 2 d S T P . .
H89A H 0.552810 0.250001 0.741740 0.091 Uiso 1 2 calc R U P . .
H89B H 0.594997 0.250000 0.691213 0.091 Uiso 1 2 calc R U P . .
C90 C 0.2570(5) 0.250000 0.5616(4) 0.058(3) Uani 1 2 d S T P . .
H90A H 0.213603 0.250000 0.573063 0.070 Uiso 1 2 calc R U P . .
H90B H 0.289864 0.250001 0.597006 0.070 Uiso 1 2 calc R U P . .
Na1 Na 0.5253(2) 0.250000 0.55656(18) 0.0829(13) Uani 1 2 d S T P . .
N1 N 0.4934(7) 0.1743(5) 0.4777(6) 0.176(4) Uani 1 1 d D U . . .
C91 C 0.4975(7) 0.1284(5) 0.4565(6) 0.152(4) Uani 1 1 d D U . . .
C92 C 0.5030(7) 0.0722(5) 0.4338(6) 0.155(5) Uani 1 1 d D U . . .
H92A H 0.537094 0.072183 0.410030 0.233 Uiso 1 1 calc R U . . .
H92B H 0.461620 0.061076 0.410441 0.233 Uiso 1 1 calc R U . . .
H92C H 0.514254 0.044407 0.465268 0.233 Uiso 1 1 calc R U . . .
N2 N 0.6508(10) 0.250000 0.5865(6) 0.138(5) Uani 1 2 d DS TU P . .
C93 C 0.7083(11) 0.250000 0.5864(7) 0.144(7) Uani 1 2 d DS TU P . .
C94 C 0.7751(11) 0.250000 0.5848(10) 0.198(9) Uani 1 2 d DS TU P . .
N3 N 0.3322(9) 0.250000 0.4061(6) 0.172(6) Uani 1 2 d DS TU P . .
C95 C 0.3084(10) 0.250000 0.3541(7) 0.141(6) Uani 1 2 d DS TU P . .
C96 C 0.2763(8) 0.250000 0.3001(7) 0.120(5) Uani 1 2 d DS TU P . .
H96A H 0.271046 0.290053 0.286107 0.180 Uiso 0.5 1 calc R U P . .
H96B H 0.233522 0.232242 0.299004 0.180 Uiso 0.5 1 calc R U P . .
H96C H 0.300932 0.227705 0.275835 0.180 Uiso 0.5 1 calc R U P . .
Na2 Na 0.5329(4) 0.250000 0.9568(2) 0.143(2) Uani 1 2 d S TU P . .
N4 N 0.6638(11) 0.250000 0.9208(8) 0.206(6) Uani 1 2 d DS TU P . .
C97 C 0.7097(11) 0.250000 0.8930(9) 0.184(6) Uani 1 2 d DS TU P . .
C98 C 0.7672(12) 0.250000 0.8718(7) 0.189(7) Uani 1 2 d DS TU P . .
N5 N 0.5433(13) 0.3386(10) 1.0361(10) 0.198(8) Uani 0.5 1 d D U P . .
C99 C 0.5322(14) 0.3766(11) 1.0689(10) 0.165(8) Uani 0.5 1 d D U P . .
C100 C 0.5302(11) 0.4160(9) 1.1108(8) 0.124(7) Uani 0.5 1 d D U P . .
H10G H 0.556098 0.402070 1.146610 0.186 Uiso 0.5 1 calc R U P . .
H10H H 0.485118 0.421558 1.116180 0.186 Uiso 0.5 1 calc R U P . .
H10I H 0.547814 0.453082 1.100045 0.186 Uiso 0.5 1 calc R U P . .
N6 N 0.6027(11) 0.4513(7) 0.5732(5) 0.280(8) Uani 1 1 d D U . . .
C101 C 0.5932(7) 0.4429(4) 0.6191(4) 0.141(4) Uani 1 1 d D U . . .
C102 C 0.5804(5) 0.4340(3) 0.6727(3) 0.092(3) Uani 1 1 d D U . . .
H10J H 0.582849 0.392343 0.681365 0.139 Uiso 1 1 calc R U . . .
H10K H 0.536839 0.448348 0.674970 0.139 Uiso 1 1 calc R U . . .
H10L H 0.612439 0.454842 0.700381 0.139 Uiso 1 1 calc R U . . .
N7 N 0.5909(11) 0.4838(7) 0.9918(8) 0.146(7) Uani 0.5 1 d D U P . .
C103 C 0.5860(11) 0.5235(7) 1.0238(8) 0.106(6) Uani 0.5 1 d D U P . .
C104 C 0.5842(9) 0.5689(6) 1.0633(5) 0.087(5) Uani 0.5 1 d D U P . .
H10M H 0.570368 0.553578 1.097869 0.130 Uiso 0.5 1 calc R U P . .
H10N H 0.553523 0.598680 1.046075 0.130 Uiso 0.5 1 calc R U P . .
H10O H 0.627576 0.586011 1.073351 0.130 Uiso 0.5 1 calc R U P . .
N8 N 0.6350(9) 0.6511(6) 0.9506(6) 0.215(6) Uani 1 1 d D U . . .
C105 C 0.6752(9) 0.6119(7) 0.9547(6) 0.179(6) Uani 1 1 d D U . . .
C106 C 0.7177(8) 0.5645(5) 0.9593(6) 0.176(6) Uani 1 1 d D U . . .
H10P H 0.693166 0.528490 0.961280 0.264 Uiso 1 1 calc R U . . .
H10Q H 0.750273 0.568485 0.994016 0.264 Uiso 1 1 calc R U . . .
H10R H 0.739366 0.563276 0.925695 0.264 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.757(7) . ?
Ti1 O2 1.790(6) . ?
Ti1 F1 1.903(7) . ?
Ti1 F2 1.957(6) . ?
Ti1 F3 2.009(4) . ?
Ti1 F9 2.010(3) . ?
Ti1 Ca1 3.716(3) . ?
Ti2 O4 1.760(6) . ?
Ti2 O3 1.775(4) . ?
Ti2 F4 1.907(4) . ?
Ti2 F3 1.938(4) . ?
Ti2 F10 2.0063(14) . ?
Ti2 F5 2.020(4) . ?
Ti2 Ca1 3.850(2) . ?
Ti3 O6 1.796(4) . ?
Ti3 O5 1.802(5) . ?
Ti3 F6 1.806(5) . ?
Ti3 F11 1.9688(15) . ?
Ti3 F7 1.983(4) . ?
Ti3 F4 2.012(5) . ?
Ti3 Na1 3.781(4) . ?
Ti4 O8 1.782(6) . ?
Ti4 O7 1.797(4) . ?
Ti4 F8 1.839(4) . ?
Ti4 F7 1.956(4) . ?
Ti4 F12 2.0104(16) . ?
Ti4 F5 2.036(5) . ?
Ti4 Ca1 3.587(3) . ?
Ca1 F9 2.618(8) . ?
Ca1 F8 2.716(5) . ?
Ca1 F8 2.716(5) 4_565 ?
Ca1 O9 2.776(11) . ?
Ca1 F12 2.858(7) . ?
Ca1 F5 2.869(4) 4_565 ?
Ca1 F5 2.869(4) . ?
Ca1 F1 2.889(6) . ?
Ca1 F1 2.889(6) 4_565 ?
Ca1 F10 3.027(5) . ?
F6 Na1 2.391(5) . ?
F8 Na2 2.700(6) . ?
O1 C1 1.389(12) . ?
O2 C12 1.357(11) . ?
O3 C23 1.379(8) . ?
O5 C46 1.360(8) . ?
O4 C34 1.367(9) . ?
O6 C57 1.381(8) . ?
O7 C68 1.390(9) . ?
O8 C79 1.325(10) . ?
O9 Na2 3.00(2) . ?
C1 C2 1.386(15) . ?
C1 C6 1.400(15) . ?
C2 C3 1.390(13) . ?
C2 C45 1.498(14) . ?
C3 C4 1.401(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(16) . ?
C4 C7 1.545(15) . ?
C5 C6 1.394(14) . ?
C5 H5 0.9500 . ?
C6 C11 1.507(16) . ?
C7 C9X 1.50(2) . ?
C7 C9 1.51(2) . ?
C7 C8X 1.591(19) . ?
C7 C10 1.595(18) . ?
C7 C10X 1.60(2) . ?
C7 C8 1.602(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.367(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.335(17) . ?
C12 C13 1.419(18) . ?
C13 C14 1.434(18) . ?
C14 C15 1.34(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 C18X 1.54(3) . ?
C15 C18 1.68(3) . ?
C16 C17 1.435(12) . ?
C16 H16 0.9500 . ?
C17 C22 1.480(16) . ?
C18 C19 1.452(19) . ?
C18 C21 1.474(18) . ?
C18 C20 1.76(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18X C21X 1.48(2) . ?
C18X C19X 1.49(2) . ?
C18X C20X 1.74(3) . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.533(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.377(10) . ?
C23 C24 1.419(10) . ?
C24 C25 1.371(10) . ?
C25 C26 1.366(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(10) . ?
C26 C29 1.547(11) . ?
C27 C28 1.413(10) . ?
C27 H27 0.9500 . ?
C28 C33 1.498(9) . ?
C29 C32 1.523(9) . ?
C29 C31 1.523(12) . ?
C29 C30X 1.524(9) . ?
C29 C32X 1.524(9) . ?
C29 C31X 1.528(11) . ?
C29 C30 1.531(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.458(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.369(10) . ?
C34 C35 1.408(9) . ?
C35 C36 1.388(10) . ?
C36 C37 1.381(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.420(10) . ?
C37 C40 1.487(13) . ?
C38 C39 1.356(10) . ?
C38 H38 0.9500 . ?
C39 C44 1.526(9) . ?
C40 C43 1.415(15) . ?
C40 C41 1.541(14) . ?
C40 C42 1.621(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.372(10) . ?
C46 C51 1.411(10) . ?
C47 C48 1.406(10) . ?
C47 C90 1.515(9) . ?
C48 C49 1.407(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.360(11) . ?
C49 C52 1.504(11) . ?
C50 C51 1.392(10) . ?
C50 H50 0.9500 . ?
C51 C56 1.519(11) . ?
C52 C54 1.451(16) . ?
C52 C54X 1.493(19) . ?
C52 C53 1.552(12) . ?
C52 C55X 1.568(15) . ?
C52 C55 1.611(13) . ?
C52 C53X 1.629(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
C56 C58 1.495(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.382(10) . ?
C57 C62 1.386(11) . ?
C58 C59 1.423(10) . ?
C59 C60 1.414(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(12) . ?
C60 C63 1.520(11) . ?
C61 C62 1.375(10) . ?
C61 H61 0.9500 . ?
C62 C67 1.494(11) . ?
C63 C65 1.427(16) . ?
C63 C64 1.465(14) . ?
C63 C66 1.552(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.489(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.376(10) . ?
C68 C73 1.392(11) . ?
C69 C70 1.405(10) . ?
C70 C71 1.378(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(11) . ?
C71 C74 1.534(12) . ?
C72 C73 1.384(11) . ?
C72 H72 0.9500 . ?
C73 C78 1.522(11) . ?
C74 C75 1.493(15) . ?
C74 C76 1.523(14) . ?
C74 C77 1.530(15) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.467(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.382(11) . ?
C79 C80 1.426(11) . ?
C80 C81 1.365(12) . ?
C81 C82 1.360(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.410(13) . ?
C82 C85 1.50(2) . ?
C82 C85X 1.63(4) . ?
C83 C84 1.345(12) . ?
C83 H83 0.9500 . ?
C84 C89 1.546(10) . ?
C85 C87 1.54(2) . ?
C85 C86 1.570(17) . ?
C85 C88 1.570(18) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C85X C87X 1.53(2) . ?
C85X C88X 1.568(19) . ?
C85X C86X 1.57(2) . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88X H88D 0.9800 . ?
C88X H88E 0.9800 . ?
C88X H88F 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
Na1 N1 2.559(13) . ?
Na1 N1 2.559(13) 4_565 ?
Na1 N2 2.60(2) . ?
N1 C91 1.179(11) . ?
C91 C92 1.414(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N2 C93 1.203(14) . ?
C93 C94 1.404(14) . ?
N3 C95 1.248(13) . ?
C95 C96 1.339(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 H96A 0.980(14) 4_565 ?
C96 H96B 0.98(9) 4_565 ?
C96 H96C 0.98(10) 4_565 ?
Na2 N5 2.757(17) 4_565 ?
Na2 N5 2.757(17) . ?
Na2 N4 3.00(2) . ?
N4 C97 1.252(14) . ?
C97 C98 1.380(15) . ?
N5 C99 1.218(14) . ?
C99 C100 1.351(14) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
N6 C101 1.155(11) . ?
C101 C102 1.356(10) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
N7 C103 1.204(13) . ?
C103 C104 1.407(13) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
N8 C105 1.224(13) . ?
C105 C106 1.400(13) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 99.3(3) . . ?
O1 Ti1 F1 95.3(4) . . ?
O2 Ti1 F1 96.0(3) . . ?
O1 Ti1 F2 94.6(4) . . ?
O2 Ti1 F2 91.8(3) . . ?
F1 Ti1 F2 166.2(3) . . ?
O1 Ti1 F3 167.9(3) . . ?
O2 Ti1 F3 92.8(2) . . ?
F1 Ti1 F3 84.0(3) . . ?
F2 Ti1 F3 84.4(2) . . ?
O1 Ti1 F9 88.6(3) . . ?
O2 Ti1 F9 172.0(3) . . ?
F1 Ti1 F9 84.0(3) . . ?
F2 Ti1 F9 86.7(3) . . ?
F3 Ti1 F9 79.3(2) . . ?
O1 Ti1 Ca1 113.7(3) . . ?
O2 Ti1 Ca1 132.8(2) . . ?
F1 Ti1 Ca1 50.05(16) . . ?
F2 Ti1 Ca1 116.83(18) . . ?
F3 Ti1 Ca1 56.95(14) . . ?
F9 Ti1 Ca1 42.6(2) . . ?
O4 Ti2 O3 95.8(2) . . ?
O4 Ti2 F4 94.7(2) . . ?
O3 Ti2 F4 95.9(2) . . ?
O4 Ti2 F3 94.8(2) . . ?
O3 Ti2 F3 92.2(2) . . ?
F4 Ti2 F3 166.82(18) . . ?
O4 Ti2 F10 90.7(2) . . ?
O3 Ti2 F10 171.8(2) . . ?
F4 Ti2 F10 88.46(19) . . ?
F3 Ti2 F10 82.31(19) . . ?
O4 Ti2 F5 173.23(17) . . ?
O3 Ti2 F5 90.88(19) . . ?
F4 Ti2 F5 83.52(17) . . ?
F3 Ti2 F5 85.98(18) . . ?
F10 Ti2 F5 82.71(18) . . ?
O4 Ti2 Ca1 129.29(15) . . ?
O3 Ti2 Ca1 120.59(16) . . ?
F4 Ti2 Ca1 113.33(12) . . ?
F3 Ti2 Ca1 53.50(14) . . ?
F10 Ti2 Ca1 51.20(14) . . ?
F5 Ti2 Ca1 46.69(11) . . ?
O6 Ti3 O5 98.6(2) . . ?
O6 Ti3 F6 98.7(2) . . ?
O5 Ti3 F6 97.1(2) . . ?
O6 Ti3 F11 168.0(2) . . ?
O5 Ti3 F11 90.1(2) . . ?
F6 Ti3 F11 88.4(2) . . ?
O6 Ti3 F7 88.33(18) . . ?
O5 Ti3 F7 168.9(2) . . ?
F6 Ti3 F7 90.46(18) . . ?
F11 Ti3 F7 81.92(16) . . ?
O6 Ti3 F4 89.5(2) . . ?
O5 Ti3 F4 88.2(2) . . ?
F6 Ti3 F4 169.45(16) . . ?
F11 Ti3 F4 82.4(2) . . ?
F7 Ti3 F4 83.15(17) . . ?
O6 Ti3 Na1 119.84(18) . . ?
O5 Ti3 Na1 73.66(19) . . ?
F6 Ti3 Na1 29.86(14) . . ?
F11 Ti3 Na1 70.56(17) . . ?
F7 Ti3 Na1 110.49(14) . . ?
F4 Ti3 Na1 146.97(12) . . ?
O8 Ti4 O7 97.0(2) . . ?
O8 Ti4 F8 98.3(2) . . ?
O7 Ti4 F8 98.1(2) . . ?
O8 Ti4 F7 88.9(2) . . ?
O7 Ti4 F7 90.39(18) . . ?
F8 Ti4 F7 167.99(19) . . ?
O8 Ti4 F12 90.5(2) . . ?
O7 Ti4 F12 170.8(2) . . ?
F8 Ti4 F12 85.88(19) . . ?
F7 Ti4 F12 84.51(17) . . ?
O8 Ti4 F5 169.83(17) . . ?
O7 Ti4 F5 90.9(2) . . ?
F8 Ti4 F5 86.7(2) . . ?
F7 Ti4 F5 84.68(17) . . ?
F12 Ti4 F5 81.07(19) . . ?
O8 Ti4 Ca1 125.15(17) . . ?
O7 Ti4 Ca1 125.05(19) . . ?
F8 Ti4 Ca1 47.74(15) . . ?
F7 Ti4 Ca1 120.27(13) . . ?
F12 Ti4 Ca1 52.68(18) . . ?
F5 Ti4 Ca1 53.04(11) . . ?
F9 Ca1 F8 140.67(11) . . ?
F9 Ca1 F8 140.67(11) . 4_565 ?
F8 Ca1 F8 75.6(2) . 4_565 ?
F9 Ca1 O9 96.1(4) . . ?
F8 Ca1 O9 76.0(3) . . ?
F8 Ca1 O9 76.0(3) 4_565 . ?
F9 Ca1 F12 146.58(18) . . ?
F8 Ca1 F12 56.13(13) . . ?
F8 Ca1 F12 56.12(13) 4_565 . ?
O9 Ca1 F12 117.3(4) . . ?
F9 Ca1 F5 105.64(14) . 4_565 ?
F8 Ca1 F5 109.55(16) . 4_565 ?
F8 Ca1 F5 56.90(12) 4_565 4_565 ?
O9 Ca1 F5 127.54(18) . 4_565 ?
F12 Ca1 F5 54.67(11) . 4_565 ?
F9 Ca1 F5 105.64(14) . . ?
F8 Ca1 F5 56.90(12) . . ?
F8 Ca1 F5 109.55(16) 4_565 . ?
O9 Ca1 F5 127.54(18) . . ?
F12 Ca1 F5 54.67(11) . . ?
F5 Ca1 F5 91.81(15) 4_565 . ?
F9 Ca1 F1 56.57(15) . . ?
F8 Ca1 F1 84.21(17) . . ?
F8 Ca1 F1 149.73(16) 4_565 . ?
O9 Ca1 F1 77.3(2) . . ?
F12 Ca1 F1 127.85(15) . . ?
F5 Ca1 F1 153.19(16) 4_565 . ?
F5 Ca1 F1 76.28(16) . . ?
F9 Ca1 F1 56.57(15) . 4_565 ?
F8 Ca1 F1 149.73(16) . 4_565 ?
F8 Ca1 F1 84.21(17) 4_565 4_565 ?
O9 Ca1 F1 77.3(3) . 4_565 ?
F12 Ca1 F1 127.85(15) . 4_565 ?
F5 Ca1 F1 76.28(16) 4_565 4_565 ?
F5 Ca1 F1 153.18(16) . 4_565 ?
F1 Ca1 F1 103.7(3) . 4_565 ?
F9 Ca1 F10 81.43(18) . . ?
F8 Ca1 F10 105.89(14) . . ?
F8 Ca1 F10 105.89(14) 4_565 . ?
O9 Ca1 F10 177.5(4) . . ?
F12 Ca1 F10 65.16(16) . . ?
F5 Ca1 F10 53.55(9) 4_565 . ?
F5 Ca1 F10 53.55(9) . . ?
F1 Ca1 F10 101.19(14) . . ?
F1 Ca1 F10 101.19(14) 4_565 . ?
F9 Ca1 Ti4 139.42(9) . . ?
F8 Ca1 Ti4 30.06(9) . . ?
F8 Ca1 Ti4 78.69(12) 4_565 . ?
O9 Ca1 Ti4 105.7(3) . . ?
F12 Ca1 Ti4 34.02(4) . . ?
F5 Ca1 Ti4 87.72(11) 4_565 . ?
F5 Ca1 Ti4 34.54(10) . . ?
F1 Ca1 Ti4 95.05(15) . . ?
F1 Ca1 Ti4 161.17(17) 4_565 . ?
F10 Ca1 Ti4 76.31(11) . . ?
F9 Ca1 Ti4 139.42(9) . 4_565 ?
F8 Ca1 Ti4 78.69(12) . 4_565 ?
F8 Ca1 Ti4 30.06(9) 4_565 4_565 ?
O9 Ca1 Ti4 105.7(3) . 4_565 ?
F12 Ca1 Ti4 34.02(4) . 4_565 ?
F5 Ca1 Ti4 34.54(10) 4_565 4_565 ?
F5 Ca1 Ti4 87.72(11) . 4_565 ?
F1 Ca1 Ti4 161.17(17) . 4_565 ?
F1 Ca1 Ti4 95.05(15) 4_565 4_565 ?
F10 Ca1 Ti4 76.31(11) . 4_565 ?
Ti4 Ca1 Ti4 66.16(7) . 4_565 ?
Ti1 F1 Ca1 99.61(19) . . ?
Ti2 F3 Ti1 168.1(2) . . ?
Ti2 F4 Ti3 159.4(2) . . ?
Ti2 F5 Ti4 152.3(2) . . ?
Ti2 F5 Ca1 102.50(16) . . ?
Ti4 F5 Ca1 92.42(14) . . ?
Ti3 F6 Na1 128.1(2) . . ?
Ti4 F7 Ti3 156.1(2) . . ?
Ti4 F8 Na2 124.7(3) . . ?
Ti4 F8 Ca1 102.19(17) . . ?
Na2 F8 Ca1 93.18(19) . . ?
Ti1 F9 Ti1 146.0(4) . 4_565 ?
Ti1 F9 Ca1 106.1(2) . . ?
Ti1 F9 Ca1 106.1(2) 4_565 . ?
Ti2 F10 Ti2 160.7(3) . 4_565 ?
Ti2 F10 Ca1 97.70(14) . . ?
Ti2 F10 Ca1 97.71(14) 4_565 . ?
Ti3 F11 Ti3 154.4(3) 4_565 . ?
Ti4 F12 Ti4 153.8(3) 4_565 . ?
Ti4 F12 Ca1 93.31(17) 4_565 . ?
Ti4 F12 Ca1 93.30(17) . . ?
C1 O1 Ti1 158.7(9) . . ?
C12 O2 Ti1 135.5(6) . . ?
C23 O3 Ti2 149.9(5) . . ?
C46 O5 Ti3 146.4(5) . . ?
C34 O4 Ti2 154.8(4) . . ?
C57 O6 Ti3 149.8(5) . . ?
C68 O7 Ti4 147.3(5) . . ?
C79 O8 Ti4 143.9(5) . . ?
Ca1 O9 Na2 85.8(4) . . ?
C2 C1 O1 117.7(11) . . ?
C2 C1 C6 124.1(10) . . ?
O1 C1 C6 118.1(9) . . ?
C1 C2 C3 114.7(12) . . ?
C1 C2 C45 123.4(10) . . ?
C3 C2 C45 121.9(11) . . ?
C2 C3 C4 123.6(11) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 118.8(10) . . ?
C5 C4 C7 123.6(13) . . ?
C3 C4 C7 117.7(12) . . ?
C4 C5 C6 121.4(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.4(11) . . ?
C5 C6 C11 120.7(11) . . ?
C1 C6 C11 121.7(9) . . ?
C9X C7 C4 100.0(18) . . ?
C9 C7 C4 116.8(13) . . ?
C9X C7 C8X 104.0(18) . . ?
C4 C7 C8X 106.7(16) . . ?
C9 C7 C10 99.6(13) . . ?
C4 C7 C10 106.3(12) . . ?
C9X C7 C10X 99.9(17) . . ?
C4 C7 C10X 120(2) . . ?
C8X C7 C10X 122(2) . . ?
C9 C7 C8 101.9(15) . . ?
C4 C7 C8 110.6(17) . . ?
C10 C7 C8 121.7(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 120.6(15) . . ?
C13 C11 H11A 107.2 . . ?
C6 C11 H11A 107.2 . . ?
C13 C11 H11B 107.2 . . ?
C6 C11 H11B 107.2 . . ?
H11A C11 H11B 106.8 . . ?
C17 C12 O2 120.0(11) . . ?
C17 C12 C13 122.6(11) . . ?
O2 C12 C13 117.2(13) . . ?
C11 C13 C12 124.2(12) . . ?
C11 C13 C14 121.2(15) . . ?
C12 C13 C14 114.1(16) . . ?
C15 C14 C13 124.9(17) . . ?
C15 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C14 C15 C16 118.8(11) . . ?
C14 C15 C18X 109(2) . . ?
C16 C15 C18X 133(2) . . ?
C14 C15 C18 133.0(19) . . ?
C16 C15 C18 107.9(18) . . ?
C15 C16 C17 118.5(15) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 120.8(13) . . ?
C12 C17 C22 122.1(9) . . ?
C16 C17 C22 117.2(14) . . ?
C19 C18 C21 124(3) . . ?
C19 C18 C15 119.7(18) . . ?
C21 C18 C15 98.3(17) . . ?
C19 C18 C20 111.8(16) . . ?
C21 C18 C20 104.2(17) . . ?
C15 C18 C20 94.7(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21X C18X C19X 109(3) . . ?
C21X C18X C15 104(2) . . ?
C19X C18X C15 102(2) . . ?
C21X C18X C20X 113(2) . . ?
C19X C18X C20X 110(2) . . ?
C15 C18X C20X 119(2) . . ?
C18X C19X H19D 109.5 . . ?
C18X C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18X C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18X C20X H20D 109.5 . . ?
C18X C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18X C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18X C21X H21D 109.5 . . ?
C18X C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18X C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 111.5(9) . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C24 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 O3 120.2(6) . . ?
C28 C23 C24 122.0(6) . . ?
O3 C23 C24 117.8(6) . . ?
C25 C24 C23 117.6(7) . . ?
C25 C24 C22 119.3(7) . . ?
C23 C24 C22 123.0(7) . . ?
C26 C25 C24 123.5(7) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 117.7(7) . . ?
C25 C26 C29 121.0(7) . . ?
C27 C26 C29 121.1(7) . . ?
C26 C27 C28 121.9(7) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 117.2(6) . . ?
C23 C28 C33 122.5(6) . . ?
C27 C28 C33 119.9(6) . . ?
C32 C29 C31 110.1(10) . . ?
C30X C29 C32X 108.4(10) . . ?
C30X C29 C31X 110.2(9) . . ?
C32X C29 C31X 109.4(9) . . ?
C32 C29 C30 108.5(11) . . ?
C31 C29 C30 109.4(10) . . ?
C32 C29 C26 112.6(19) . . ?
C31 C29 C26 114.0(17) . . ?
C30X C29 C26 112.8(13) . . ?
C32X C29 C26 112.7(14) . . ?
C31X C29 C26 103.2(14) . . ?
C30 C29 C26 101.7(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30X H30D 109.5 . . ?
C29 C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29 C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29 C31X H31D 109.5 . . ?
C29 C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29 C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29 C32X H32D 109.5 . . ?
C29 C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29 C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C35 C33 C28 111.8(6) . . ?
C35 C33 H33A 109.3 . . ?
C28 C33 H33A 109.3 . . ?
C35 C33 H33B 109.3 . . ?
C28 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C39 119.3(6) . . ?
O4 C34 C35 119.3(7) . . ?
C39 C34 C35 121.3(7) . . ?
C36 C35 C34 116.4(7) . . ?
C36 C35 C33 120.9(6) . . ?
C34 C35 C33 122.4(7) . . ?
C37 C36 C35 124.6(7) . . ?
C37 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
C36 C37 C38 115.1(8) . . ?
C36 C37 C40 125.4(8) . . ?
C38 C37 C40 119.5(8) . . ?
C39 C38 C37 122.6(8) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C34 119.8(7) . . ?
C38 C39 C44 118.1(8) . . ?
C34 C39 C44 122.0(8) . . ?
C43 C40 C37 112.7(10) . . ?
C43 C40 C41 112.7(10) . . ?
C37 C40 C41 113.1(10) . . ?
C43 C40 C42 105.1(12) . . ?
C37 C40 C42 110.8(9) . . ?
C41 C40 C42 101.5(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C39 112.0(8) 4_565 . ?
C39 C44 H44A 109.2 4_565 . ?
C39 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 4_565 . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C2 C45 C2 114.6(15) 4_565 . ?
C2 C45 H45A 108.6 4_565 . ?
C2 C45 H45A 108.6 . . ?
C2 C45 H45B 108.6 4_565 . ?
C2 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
O5 C46 C47 119.2(6) . . ?
O5 C46 C51 118.1(7) . . ?
C47 C46 C51 122.7(7) . . ?
C46 C47 C48 116.8(7) . . ?
C46 C47 C90 123.4(7) . . ?
C48 C47 C90 119.8(8) . . ?
C47 C48 C49 123.0(8) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C50 C49 C48 116.3(7) . . ?
C50 C49 C52 122.8(7) . . ?
C48 C49 C52 120.8(8) . . ?
C49 C50 C51 124.3(7) . . ?
C49 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C46 116.6(8) . . ?
C50 C51 C56 121.3(7) . . ?
C46 C51 C56 122.0(7) . . ?
C54 C52 C49 109.4(10) . . ?
C54X C52 C49 112.1(11) . . ?
C54 C52 C53 115.3(11) . . ?
C49 C52 C53 112.6(8) . . ?
C54X C52 C55X 109.1(13) . . ?
C49 C52 C55X 114.2(12) . . ?
C54 C52 C55 105.6(10) . . ?
C49 C52 C55 106.6(8) . . ?
C53 C52 C55 106.7(10) . . ?
C54X C52 C53X 108.2(14) . . ?
C49 C52 C53X 111.2(11) . . ?
C55X C52 C53X 101.5(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53X H53D 109.5 . . ?
C52 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C52 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C52 C54X H54D 109.5 . . ?
C52 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C52 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C52 C55X H55D 109.5 . . ?
C52 C55X H55E 109.5 . . ?
H55D C55X H55E 109.5 . . ?
C52 C55X H55F 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C58 C56 C51 112.1(7) . . ?
C58 C56 H56A 109.2 . . ?
C51 C56 H56A 109.2 . . ?
C58 C56 H56B 109.2 . . ?
C51 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
O6 C57 C58 117.8(7) . . ?
O6 C57 C62 118.7(7) . . ?
C58 C57 C62 123.5(7) . . ?
C57 C58 C59 117.1(8) . . ?
C57 C58 C56 124.0(6) . . ?
C59 C58 C56 118.8(8) . . ?
C60 C59 C58 120.7(8) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 117.8(7) . . ?
C61 C60 C63 124.2(10) . . ?
C59 C60 C63 117.9(10) . . ?
C62 C61 C60 123.3(9) . . ?
C62 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C61 C62 C57 117.5(8) . . ?
C61 C62 C67 120.4(8) . . ?
C57 C62 C67 122.0(6) . . ?
C65 C63 C64 114.9(12) . . ?
C65 C63 C60 111.1(10) . . ?
C64 C63 C60 110.2(8) . . ?
C65 C63 C66 105.5(11) . . ?
C64 C63 C66 104.5(12) . . ?
C60 C63 C66 110.2(10) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C62 118.0(7) . . ?
C69 C67 H67A 107.8 . . ?
C62 C67 H67A 107.8 . . ?
C69 C67 H67B 107.8 . . ?
C62 C67 H67B 107.8 . . ?
H67A C67 H67B 107.1 . . ?
C69 C68 O7 118.5(8) . . ?
C69 C68 C73 121.8(7) . . ?
O7 C68 C73 119.7(7) . . ?
C68 C69 C70 118.6(8) . . ?
C68 C69 C67 121.6(7) . . ?
C70 C69 C67 119.8(7) . . ?
C71 C70 C69 121.6(8) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 117.5(7) . . ?
C70 C71 C74 122.1(8) . . ?
C72 C71 C74 120.3(9) . . ?
C73 C72 C71 123.1(9) . . ?
C73 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C72 C73 C68 117.4(8) . . ?
C72 C73 C78 120.7(9) . . ?
C68 C73 C78 121.8(7) . . ?
C75 C74 C76 109.9(9) . . ?
C75 C74 C77 105.2(10) . . ?
C76 C74 C77 108.8(11) . . ?
C75 C74 C71 112.9(9) . . ?
C76 C74 C71 110.5(9) . . ?
C77 C74 C71 109.3(8) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C73 107.5(6) . . ?
C80 C78 H78A 110.2 . . ?
C73 C78 H78A 110.2 . . ?
C80 C78 H78B 110.2 . . ?
C73 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O8 C79 C84 122.0(7) . . ?
O8 C79 C80 118.7(8) . . ?
C84 C79 C80 119.3(9) . . ?
C81 C80 C79 116.9(8) . . ?
C81 C80 C78 120.7(8) . . ?
C79 C80 C78 122.2(9) . . ?
C82 C81 C80 125.8(9) . . ?
C82 C81 H81 117.1 . . ?
C80 C81 H81 117.1 . . ?
C81 C82 C83 114.6(10) . . ?
C81 C82 C85 118.9(11) . . ?
C83 C82 C85 126.4(12) . . ?
C81 C82 C85X 130.5(14) . . ?
C83 C82 C85X 113.8(14) . . ?
C84 C83 C82 123.4(10) . . ?
C84 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C83 C84 C79 119.9(8) . . ?
C83 C84 C89 121.5(9) . . ?
C79 C84 C89 118.6(9) . . ?
C82 C85 C87 110.8(17) . . ?
C82 C85 C86 112.0(14) . . ?
C87 C85 C86 107.0(15) . . ?
C82 C85 C88 108.8(15) . . ?
C87 C85 C88 108.8(14) . . ?
C86 C85 C88 109.4(18) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87X C85X C88X 106(2) . . ?
C87X C85X C86X 107(2) . . ?
C88X C85X C86X 114(3) . . ?
C87X C85X C82 109(3) . . ?
C88X C85X C82 102(2) . . ?
C86X C85X C82 118(2) . . ?
C85X C86X H86D 109.5 . . ?
C85X C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C85X C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C85X C87X H87D 109.5 . . ?
C85X C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C85X C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C85X C88X H88D 109.5 . . ?
C85X C88X H88E 109.5 . . ?
H88D C88X H88E 109.5 . . ?
C85X C88X H88F 109.5 . . ?
H88D C88X H88F 109.5 . . ?
H88E C88X H88F 109.5 . . ?
C84 C89 C84 110.6(9) 4_565 . ?
C84 C89 H89A 109.5 4_565 . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 4_565 . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C47 C90 C47 113.2(8) . 4_565 ?
C47 C90 H90A 108.9 . . ?
C47 C90 H90A 108.9 4_565 . ?
C47 C90 H90B 108.9 . . ?
C47 C90 H90B 108.9 4_565 . ?
H90A C90 H90B 107.8 . . ?
F6 Na1 F6 86.1(2) . 4_565 ?
F6 Na1 N1 151.8(4) . . ?
F6 Na1 N1 87.3(3) 4_565 . ?
F6 Na1 N1 87.3(3) . 4_565 ?
F6 Na1 N1 151.8(4) 4_565 4_565 ?
N1 Na1 N1 85.8(6) . 4_565 ?
F6 Na1 N2 99.1(3) . . ?
F6 Na1 N2 99.1(3) 4_565 . ?
N1 Na1 N2 109.0(4) . . ?
N1 Na1 N2 109.0(4) 4_565 . ?
F6 Na1 Ti3 76.49(15) . 4_565 ?
F6 Na1 Ti3 22.09(13) 4_565 4_565 ?
N1 Na1 Ti3 87.3(3) . 4_565 ?
N1 Na1 Ti3 130.1(3) 4_565 4_565 ?
N2 Na1 Ti3 119.9(3) . 4_565 ?
F6 Na1 Ti3 22.09(13) . . ?
F6 Na1 Ti3 76.49(15) 4_565 . ?
N1 Na1 Ti3 130.1(3) . . ?
N1 Na1 Ti3 87.3(3) 4_565 . ?
N2 Na1 Ti3 119.9(3) . . ?
Ti3 Na1 Ti3 61.03(8) 4_565 . ?
C91 N1 Na1 153.1(14) . . ?
N1 C91 C92 177.2(16) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 N2 Na1 164.3(15) . . ?
N2 C93 C94 179(2) . . ?
N3 C95 C96 174(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C96 H96A 109.5(3) . 4_565 ?
H96A C96 H96A 140.4 . 4_565 ?
H96B C96 H96A 63.2 . 4_565 ?
H96C C96 H96A 49.3 . 4_565 ?
C95 C96 H96B 109(2) . 4_565 ?
H96A C96 H96B 63.2 . 4_565 ?
H96B C96 H96B 49.3 . 4_565 ?
H96C C96 H96B 140.4 . 4_565 ?
H96A C96 H96B 109.5 4_565 4_565 ?
C95 C96 H96C 109(2) . 4_565 ?
H96A C96 H96C 49.3 . 4_565 ?
H96B C96 H96C 140.4 . 4_565 ?
H96C C96 H96C 63.2 . 4_565 ?
H96A C96 H96C 109.5 4_565 4_565 ?
H96B C96 H96C 109.5 4_565 4_565 ?
F8 Na2 F8 76.2(2) . 4_565 ?
F8 Na2 N5 149.8(7) . 4_565 ?
F8 Na2 N5 87.2(5) 4_565 4_565 ?
F8 Na2 N5 87.2(5) . . ?
F8 Na2 N5 149.8(7) 4_565 . ?
N5 Na2 N5 95.4(12) 4_565 . ?
F8 Na2 O9 72.6(3) . . ?
F8 Na2 O9 72.6(3) 4_565 . ?
N5 Na2 O9 78.4(7) 4_565 . ?
N5 Na2 O9 78.4(7) . . ?
F8 Na2 N4 105.8(4) . . ?
F8 Na2 N4 105.8(3) 4_565 . ?
N5 Na2 N4 102.9(7) 4_565 . ?
N5 Na2 N4 102.9(7) . . ?
O9 Na2 N4 177.9(5) . . ?
F8 Na2 Ca1 43.58(15) . . ?
F8 Na2 Ca1 43.58(15) 4_565 . ?
N5 Na2 Ca1 108.0(6) 4_565 . ?
N5 Na2 Ca1 108.0(6) . . ?
O9 Na2 Ca1 44.7(2) . . ?
N4 Na2 Ca1 133.2(4) . . ?
C97 N4 Na2 165.0(17) . . ?
N4 C97 C98 170(2) . . ?
C99 N5 Na2 165(2) . . ?
N5 C99 C100 170(3) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
N6 C101 C102 178.4(19) . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
N7 C103 C104 176(3) . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
N8 C105 C106 176(2) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Ti3 F6 Na1 -138.1(3) . . . . ?
O5 Ti3 F6 Na1 -38.2(3) . . . . ?
F11 Ti3 F6 Na1 51.6(3) . . . . ?
F7 Ti3 F6 Na1 133.5(2) . . . . ?
F4 Ti3 F6 Na1 81.0(10) . . . . ?
O8 Ti4 F8 Na2 -28.1(3) . . . . ?
O7 Ti4 F8 Na2 -126.5(3) . . . . ?
F7 Ti4 F8 Na2 98.6(10) . . . . ?
F12 Ti4 F8 Na2 61.7(3) . . . . ?
F5 Ti4 F8 Na2 143.0(3) . . . . ?
Ca1 Ti4 F8 Na2 102.6(3) . . . . ?
O8 Ti4 F8 Ca1 -130.77(19) . . . . ?
O7 Ti4 F8 Ca1 130.8(2) . . . . ?
F7 Ti4 F8 Ca1 -4.0(10) . . . . ?
F12 Ti4 F8 Ca1 -40.9(2) . . . . ?
F5 Ti4 F8 Ca1 40.37(16) . . . . ?
O2 Ti1 O1 C1 -30(3) . . . . ?
F1 Ti1 O1 C1 67(3) . . . . ?
F2 Ti1 O1 C1 -122(3) . . . . ?
F3 Ti1 O1 C1 153.5(19) . . . . ?
F9 Ti1 O1 C1 151(3) . . . . ?
Ca1 Ti1 O1 C1 116(2) . . . . ?
O1 Ti1 O2 C12 49.9(13) . . . . ?
F1 Ti1 O2 C12 -46.5(12) . . . . ?
F2 Ti1 O2 C12 144.8(12) . . . . ?
F3 Ti1 O2 C12 -130.7(12) . . . . ?
Ca1 Ti1 O2 C12 -85.1(12) . . . . ?
O4 Ti2 O3 C23 17.2(10) . . . . ?
F4 Ti2 O3 C23 112.5(10) . . . . ?
F3 Ti2 O3 C23 -77.9(10) . . . . ?
F5 Ti2 O3 C23 -163.9(10) . . . . ?
Ca1 Ti2 O3 C23 -125.9(9) . . . . ?
O6 Ti3 O5 C46 -38.4(9) . . . . ?
F6 Ti3 O5 C46 -138.3(9) . . . . ?
F11 Ti3 O5 C46 133.2(9) . . . . ?
F7 Ti3 O5 C46 89.4(13) . . . . ?
F4 Ti3 O5 C46 50.9(9) . . . . ?
Na1 Ti3 O5 C46 -157.1(9) . . . . ?
O3 Ti2 O4 C34 -11.3(12) . . . . ?
F4 Ti2 O4 C34 -107.8(11) . . . . ?
F3 Ti2 O4 C34 81.4(11) . . . . ?
F10 Ti2 O4 C34 163.7(11) . . . . ?
Ca1 Ti2 O4 C34 126.8(11) . . . . ?
O5 Ti3 O6 C57 33.6(10) . . . . ?
F6 Ti3 O6 C57 132.2(10) . . . . ?
F11 Ti3 O6 C57 -101.9(14) . . . . ?
F7 Ti3 O6 C57 -137.6(10) . . . . ?
F4 Ti3 O6 C57 -54.4(10) . . . . ?
Na1 Ti3 O6 C57 109.6(10) . . . . ?
O8 Ti4 O7 C68 37.5(9) . . . . ?
F8 Ti4 O7 C68 137.0(9) . . . . ?
F7 Ti4 O7 C68 -51.5(9) . . . . ?
F5 Ti4 O7 C68 -136.1(9) . . . . ?
Ca1 Ti4 O7 C68 -179.8(8) . . . . ?
O7 Ti4 O8 C79 -44.1(8) . . . . ?
F8 Ti4 O8 C79 -143.4(8) . . . . ?
F7 Ti4 O8 C79 46.2(8) . . . . ?
F12 Ti4 O8 C79 130.7(8) . . . . ?
F5 Ti4 O8 C79 97.1(13) . . . . ?
Ca1 Ti4 O8 C79 173.3(7) . . . . ?
Ti1 O1 C1 C2 -130(2) . . . . ?
Ti1 O1 C1 C6 46(3) . . . . ?
O1 C1 C2 C3 176.0(12) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
O1 C1 C2 C45 -6(2) . . . . ?
C6 C1 C2 C45 178.5(14) . . . . ?
C1 C2 C3 C4 1.5(19) . . . . ?
C45 C2 C3 C4 -176.9(13) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C4 C7 179.4(12) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C7 C4 C5 C6 178.8(14) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C11 -173.3(15) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
O1 C1 C6 C5 -177.5(13) . . . . ?
C2 C1 C6 C11 173.3(15) . . . . ?
O1 C1 C6 C11 -3(2) . . . . ?
C5 C4 C7 C9X 96(3) . . . . ?
C3 C4 C7 C9X -85(2) . . . . ?
C5 C4 C7 C9 138(2) . . . . ?
C3 C4 C7 C9 -43(2) . . . . ?
C5 C4 C7 C8X -12(3) . . . . ?
C3 C4 C7 C8X 167(2) . . . . ?
C5 C4 C7 C10 -112.4(19) . . . . ?
C3 C4 C7 C10 66.5(19) . . . . ?
C5 C4 C7 C10X -157(3) . . . . ?
C3 C4 C7 C10X 22(3) . . . . ?
C5 C4 C7 C8 22(2) . . . . ?
C3 C4 C7 C8 -159.4(19) . . . . ?
C5 C6 C11 C13 93.5(18) . . . . ?
C1 C6 C11 C13 -81.2(19) . . . . ?
Ti1 O2 C12 C17 105.6(11) . . . . ?
Ti1 O2 C12 C13 -79.6(14) . . . . ?
C6 C11 C13 C12 92.8(14) . . . . ?
C6 C11 C13 C14 -78.3(17) . . . . ?
C17 C12 C13 C11 -177.6(12) . . . . ?
O2 C12 C13 C11 7.8(17) . . . . ?
C17 C12 C13 C14 -5.9(16) . . . . ?
O2 C12 C13 C14 179.5(9) . . . . ?
C11 C13 C14 C15 176.7(16) . . . . ?
C12 C13 C14 C15 5(2) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C13 C14 C15 C18X 176.2(13) . . . . ?
C13 C14 C15 C18 -177.6(14) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C18X C15 C16 C17 -176.5(16) . . . . ?
C18 C15 C16 C17 178.8(11) . . . . ?
O2 C12 C17 C16 -179.3(8) . . . . ?
C13 C12 C17 C16 6.3(16) . . . . ?
O2 C12 C17 C22 1.7(15) . . . . ?
C13 C12 C17 C22 -172.8(9) . . . . ?
C15 C16 C17 C12 -4.8(16) . . . . ?
C15 C16 C17 C22 174.3(10) . . . . ?
C14 C15 C18 C19 159(2) . . . . ?
C16 C15 C18 C19 -15(2) . . . . ?
C14 C15 C18 C21 -65(3) . . . . ?
C16 C15 C18 C21 121.1(18) . . . . ?
C14 C15 C18 C20 41(2) . . . . ?
C16 C15 C18 C20 -133.8(13) . . . . ?
C14 C15 C18X C21X -134(2) . . . . ?
C16 C15 C18X C21X 46(3) . . . . ?
C14 C15 C18X C19X 113(2) . . . . ?
C16 C15 C18X C19X -67(3) . . . . ?
C14 C15 C18X C20X -7(2) . . . . ?
C16 C15 C18X C20X 172.8(17) . . . . ?
C12 C17 C22 C24 77.1(11) . . . . ?
C16 C17 C22 C24 -102.0(10) . . . . ?
Ti2 O3 C23 C28 -56.8(14) . . . . ?
Ti2 O3 C23 C24 124.9(9) . . . . ?
C28 C23 C24 C25 2.2(13) . . . . ?
O3 C23 C24 C25 -179.5(8) . . . . ?
C28 C23 C24 C22 -179.2(9) . . . . ?
O3 C23 C24 C22 -0.9(13) . . . . ?
C17 C22 C24 C25 45.9(12) . . . . ?
C17 C22 C24 C23 -132.7(9) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C22 C24 C25 C26 -178.3(9) . . . . ?
C24 C25 C26 C27 -1.8(15) . . . . ?
C24 C25 C26 C29 173.7(9) . . . . ?
C25 C26 C27 C28 0.8(13) . . . . ?
C29 C26 C27 C28 -174.6(8) . . . . ?
O3 C23 C28 C27 178.7(7) . . . . ?
C24 C23 C28 C27 -3.0(12) . . . . ?
O3 C23 C28 C33 6.2(12) . . . . ?
C24 C23 C28 C33 -175.6(8) . . . . ?
C26 C27 C28 C23 1.5(12) . . . . ?
C26 C27 C28 C33 174.3(8) . . . . ?
C25 C26 C29 C32 157(2) . . . . ?
C27 C26 C29 C32 -27(2) . . . . ?
C25 C26 C29 C31 31(2) . . . . ?
C27 C26 C29 C31 -154(2) . . . . ?
C25 C26 C29 C30X -61(2) . . . . ?
C27 C26 C29 C30X 114.2(19) . . . . ?
C25 C26 C29 C32X 175.8(15) . . . . ?
C27 C26 C29 C32X -8.9(17) . . . . ?
C25 C26 C29 C31X 57.9(18) . . . . ?
C27 C26 C29 C31X -126.9(17) . . . . ?
C25 C26 C29 C30 -87(2) . . . . ?
C27 C26 C29 C30 89(2) . . . . ?
C23 C28 C33 C35 88.5(9) . . . . ?
C27 C28 C33 C35 -83.9(8) . . . . ?
Ti2 O4 C34 C39 -131.5(10) . . . . ?
Ti2 O4 C34 C35 49.7(14) . . . . ?
O4 C34 C35 C36 178.7(6) . . . . ?
C39 C34 C35 C36 0.0(10) . . . . ?
O4 C34 C35 C33 -7.2(10) . . . . ?
C39 C34 C35 C33 174.0(7) . . . . ?
C28 C33 C35 C36 89.7(8) . . . . ?
C28 C33 C35 C34 -84.1(8) . . . . ?
C34 C35 C36 C37 2.2(11) . . . . ?
C33 C35 C36 C37 -172.0(7) . . . . ?
C35 C36 C37 C38 -1.5(11) . . . . ?
C35 C36 C37 C40 179.8(9) . . . . ?
C36 C37 C38 C39 -1.3(12) . . . . ?
C40 C37 C38 C39 177.4(9) . . . . ?
C37 C38 C39 C34 3.4(12) . . . . ?
C37 C38 C39 C44 179.8(7) . . . . ?
O4 C34 C39 C38 178.6(6) . . . . ?
C35 C34 C39 C38 -2.6(10) . . . . ?
O4 C34 C39 C44 2.3(10) . . . . ?
C35 C34 C39 C44 -178.9(7) . . . . ?
C36 C37 C40 C43 -123.7(12) . . . . ?
C38 C37 C40 C43 57.7(13) . . . . ?
C36 C37 C40 C41 5.6(15) . . . . ?
C38 C37 C40 C41 -173.0(9) . . . . ?
C36 C37 C40 C42 118.8(10) . . . . ?
C38 C37 C40 C42 -59.8(13) . . . . ?
C38 C39 C44 C39 75.6(11) . . . 4_565 ?
C34 C39 C44 C39 -108.0(9) . . . 4_565 ?
C1 C2 C45 C2 -104.1(14) . . . 4_565 ?
C3 C2 C45 C2 74.2(17) . . . 4_565 ?
Ti3 O5 C46 C47 -109.6(9) . . . . ?
Ti3 O5 C46 C51 70.4(11) . . . . ?
O5 C46 C47 C48 -177.1(6) . . . . ?
C51 C46 C47 C48 3.0(11) . . . . ?
O5 C46 C47 C90 3.8(11) . . . . ?
C51 C46 C47 C90 -176.1(7) . . . . ?
C46 C47 C48 C49 1.3(11) . . . . ?
C90 C47 C48 C49 -179.6(7) . . . . ?
C47 C48 C49 C50 -3.7(12) . . . . ?
C47 C48 C49 C52 178.8(7) . . . . ?
C48 C49 C50 C51 2.1(12) . . . . ?
C52 C49 C50 C51 179.5(7) . . . . ?
C49 C50 C51 C46 1.8(12) . . . . ?
C49 C50 C51 C56 -174.9(8) . . . . ?
O5 C46 C51 C50 175.6(6) . . . . ?
C47 C46 C51 C50 -4.5(11) . . . . ?
O5 C46 C51 C56 -7.7(11) . . . . ?
C47 C46 C51 C56 172.2(7) . . . . ?
C50 C49 C52 C54 57.2(13) . . . . ?
C48 C49 C52 C54 -125.5(11) . . . . ?
C50 C49 C52 C54X -115.5(15) . . . . ?
C48 C49 C52 C54X 61.9(15) . . . . ?
C50 C49 C52 C53 -173.3(11) . . . . ?
C48 C49 C52 C53 4.0(13) . . . . ?
C50 C49 C52 C55X 9.2(15) . . . . ?
C48 C49 C52 C55X -173.5(13) . . . . ?
C50 C49 C52 C55 -56.5(12) . . . . ?
C48 C49 C52 C55 120.8(10) . . . . ?
C50 C49 C52 C53X 123.2(15) . . . . ?
C48 C49 C52 C53X -59.5(15) . . . . ?
C50 C51 C56 C58 88.7(8) . . . . ?
C46 C51 C56 C58 -87.9(9) . . . . ?
Ti3 O6 C57 C58 -61.9(13) . . . . ?
Ti3 O6 C57 C62 120.2(9) . . . . ?
O6 C57 C58 C59 -179.9(7) . . . . ?
C62 C57 C58 C59 -2.0(12) . . . . ?
O6 C57 C58 C56 2.8(12) . . . . ?
C62 C57 C58 C56 -179.3(8) . . . . ?
C51 C56 C58 C57 89.4(10) . . . . ?
C51 C56 C58 C59 -87.9(8) . . . . ?
C57 C58 C59 C60 1.5(12) . . . . ?
C56 C58 C59 C60 178.9(8) . . . . ?
C58 C59 C60 C61 0.5(13) . . . . ?
C58 C59 C60 C63 177.7(8) . . . . ?
C59 C60 C61 C62 -2.2(14) . . . . ?
C63 C60 C61 C62 -179.3(9) . . . . ?
C60 C61 C62 C57 1.8(13) . . . . ?
C60 C61 C62 C67 -178.8(8) . . . . ?
O6 C57 C62 C61 178.3(7) . . . . ?
C58 C57 C62 C61 0.4(13) . . . . ?
O6 C57 C62 C67 -1.1(12) . . . . ?
C58 C57 C62 C67 -179.0(8) . . . . ?
C61 C60 C63 C65 106.2(14) . . . . ?
C59 C60 C63 C65 -70.9(14) . . . . ?
C61 C60 C63 C64 -125.2(12) . . . . ?
C59 C60 C63 C64 57.7(15) . . . . ?
C61 C60 C63 C66 -10.4(15) . . . . ?
C59 C60 C63 C66 172.6(10) . . . . ?
C61 C62 C67 C69 -97.2(9) . . . . ?
C57 C62 C67 C69 82.2(9) . . . . ?
Ti4 O7 C68 C69 111.8(10) . . . . ?
Ti4 O7 C68 C73 -67.2(11) . . . . ?
O7 C68 C69 C70 179.2(7) . . . . ?
C73 C68 C69 C70 -1.7(12) . . . . ?
O7 C68 C69 C67 1.4(11) . . . . ?
C73 C68 C69 C67 -179.6(7) . . . . ?
C62 C67 C69 C68 -140.2(8) . . . . ?
C62 C67 C69 C70 42.0(10) . . . . ?
C68 C69 C70 C71 0.1(13) . . . . ?
C67 C69 C70 C71 178.0(8) . . . . ?
C69 C70 C71 C72 0.3(13) . . . . ?
C69 C70 C71 C74 177.9(8) . . . . ?
C70 C71 C72 C73 1.1(13) . . . . ?
C74 C71 C72 C73 -176.6(9) . . . . ?
C71 C72 C73 C68 -2.6(13) . . . . ?
C71 C72 C73 C78 173.5(8) . . . . ?
C69 C68 C73 C72 3.0(12) . . . . ?
O7 C68 C73 C72 -178.0(7) . . . . ?
C69 C68 C73 C78 -173.2(8) . . . . ?
O7 C68 C73 C78 5.8(12) . . . . ?
C70 C71 C74 C75 10.4(14) . . . . ?
C72 C71 C74 C75 -172.0(10) . . . . ?
C70 C71 C74 C76 134.0(11) . . . . ?
C72 C71 C74 C76 -48.4(13) . . . . ?
C70 C71 C74 C77 -106.3(11) . . . . ?
C72 C71 C74 C77 71.2(12) . . . . ?
C72 C73 C78 C80 -88.4(9) . . . . ?
C68 C73 C78 C80 87.6(10) . . . . ?
Ti4 O8 C79 C84 -101.9(9) . . . . ?
Ti4 O8 C79 C80 76.8(10) . . . . ?
O8 C79 C80 C81 178.4(7) . . . . ?
C84 C79 C80 C81 -2.8(11) . . . . ?
O8 C79 C80 C78 -6.6(10) . . . . ?
C84 C79 C80 C78 172.1(7) . . . . ?
C73 C78 C80 C81 84.2(10) . . . . ?
C73 C78 C80 C79 -90.6(9) . . . . ?
C79 C80 C81 C82 2.7(14) . . . . ?
C78 C80 C81 C82 -172.4(9) . . . . ?
C80 C81 C82 C83 0.2(15) . . . . ?
C80 C81 C82 C85 -177.8(12) . . . . ?
C80 C81 C82 C85X 167.9(15) . . . . ?
C81 C82 C83 C84 -3.1(14) . . . . ?
C85 C82 C83 C84 174.7(12) . . . . ?
C85X C82 C83 C84 -172.9(13) . . . . ?
C82 C83 C84 C79 2.9(14) . . . . ?
C82 C83 C84 C89 -178.7(8) . . . . ?
O8 C79 C84 C83 178.9(7) . . . . ?
C80 C79 C84 C83 0.2(11) . . . . ?
O8 C79 C84 C89 0.6(11) . . . . ?
C80 C79 C84 C89 -178.2(7) . . . . ?
C81 C82 C85 C87 -62.6(18) . . . . ?
C83 C82 C85 C87 119.7(15) . . . . ?
C81 C82 C85 C86 178.0(15) . . . . ?
C83 C82 C85 C86 0(2) . . . . ?
C81 C82 C85 C88 56.9(17) . . . . ?
C83 C82 C85 C88 -120.7(14) . . . . ?
C81 C82 C85X C87X 6(3) . . . . ?
C83 C82 C85X C87X 173.6(16) . . . . ?
C81 C82 C85X C88X 118(2) . . . . ?
C83 C82 C85X C88X -74(2) . . . . ?
C81 C82 C85X C86X -117(2) . . . . ?
C83 C82 C85X C86X 51(2) . . . . ?
C83 C84 C89 C84 76.4(12) . . . 4_565 ?
C79 C84 C89 C84 -105.2(10) . . . 4_565 ?
C46 C47 C90 C47 -103.5(9) . . . 4_565 ?
C48 C47 C90 C47 77.4(11) . . . 4_565 ?
Na2 N4 C97 C98 180.00(4) . . . . ?
Na2 N5 C99 C100 149(14) . . . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.098



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1973132'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H110 Br4 N2 O10 Ti4, 6(C2 H3 N)'
_chemical_formula_sum            'C104 H128 Br4 N8 O10 Ti4'
_chemical_formula_weight         2161.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.02305(10)
_cell_length_b                   17.27686(8)
_cell_length_c                   29.70228(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.5511(5)
_cell_angle_gamma                90
_cell_volume                     10530.42(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58399
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      70.40

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             4464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.735
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018) 
Numerical absorption correction based on gaussian integration over 
 a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_collimation    0.3
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            100958
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19224
_reflns_number_gt                18352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+16.0128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19224
_refine_ls_number_parameters     1278
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.63822(2) 0.70409(2) 0.66844(2) 0.01444(9) Uani 1 1 d . . . . .
Ti2 Ti 0.48961(2) 0.75774(2) 0.63135(2) 0.01286(8) Uani 1 1 d . . . . .
Ti3 Ti 0.51487(2) 0.75260(2) 0.73555(2) 0.01375(9) Uani 1 1 d . . . . .
Ti4 Ti 0.36626(2) 0.70116(2) 0.69507(2) 0.01447(9) Uani 1 1 d . . . . .
Br1 Br 0.60901(2) 0.56718(2) 0.67069(2) 0.02536(7) Uani 1 1 d . . . . .
Br2 Br 0.48531(2) 0.89255(2) 0.61332(2) 0.02140(6) Uani 1 1 d . . . . .
Br3 Br 0.52072(2) 0.88571(2) 0.75603(2) 0.02182(6) Uani 1 1 d . . . . .
Br4 Br 0.40086(2) 0.56776(2) 0.68646(2) 0.02471(7) Uani 1 1 d . . . . .
O1 O 0.68830(7) 0.70418(9) 0.62577(5) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.70293(7) 0.70352(9) 0.71848(5) 0.0177(3) Uani 1 1 d . . . . .
O3 O 0.57718(7) 0.71064(9) 0.77815(5) 0.0161(3) Uani 1 1 d . . . . .
O4 O 0.44170(7) 0.71340(9) 0.75917(5) 0.0154(3) Uani 1 1 d . . . . .
O5 O 0.31606(7) 0.69146(9) 0.73761(5) 0.0164(3) Uani 1 1 d . . . . .
O6 O 0.30267(7) 0.70455(9) 0.64422(5) 0.0172(3) Uani 1 1 d . . . . .
O7 O 0.42956(7) 0.71779(9) 0.58665(5) 0.0157(3) Uani 1 1 d . . . . .
O8 O 0.56402(7) 0.72386(9) 0.60709(5) 0.0151(3) Uani 1 1 d . . . . .
O9 O 0.55985(7) 0.74284(9) 0.68712(5) 0.0175(3) Uani 1 1 d . . . . .
O10 O 0.44386(7) 0.74708(9) 0.67903(5) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.73538(11) 0.75364(13) 0.61891(7) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.71684(11) 0.81586(14) 0.58883(7) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.76476(11) 0.86919(14) 0.58464(8) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.753235 0.912090 0.564513 0.025 Uiso 1 1 calc R U . . .
C4 C 0.82953(12) 0.86186(15) 0.60910(8) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.84568(11) 0.79770(15) 0.63789(8) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.889574 0.790985 0.654025 0.026 Uiso 1 1 calc R U . . .
C6 C 0.79897(11) 0.74301(14) 0.64362(8) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.87999(12) 0.92434(17) 0.60330(9) 0.0300(6) Uani 1 1 d D U . . .
C8 C 0.94611(15) 0.9107(2) 0.63600(12) 0.0399(8) Uani 0.920(5) 1 d D U P A 1
H8A H 0.962462 0.859349 0.630267 0.060 Uiso 0.920(5) 1 calc R U P A 1
H8B H 0.977054 0.950287 0.630674 0.060 Uiso 0.920(5) 1 calc R U P A 1
H8C H 0.941122 0.913805 0.668000 0.060 Uiso 0.920(5) 1 calc R U P A 1
C9 C 0.85525(17) 1.00307(19) 0.61227(14) 0.0454(9) Uani 0.920(5) 1 d D U P A 1
H9A H 0.812922 1.012045 0.591399 0.068 Uiso 0.920(5) 1 calc R U P A 1
H9B H 0.850373 1.006044 0.644290 0.068 Uiso 0.920(5) 1 calc R U P A 1
H9C H 0.886305 1.042526 0.606964 0.068 Uiso 0.920(5) 1 calc R U P A 1
C10 C 0.88981(16) 0.9196(2) 0.55333(11) 0.0429(9) Uani 0.920(5) 1 d D U P A 1
H10A H 0.905962 0.868009 0.547793 0.064 Uiso 0.920(5) 1 calc R U P A 1
H10B H 0.848166 0.928966 0.531731 0.064 Uiso 0.920(5) 1 calc R U P A 1
H10C H 0.921544 0.958737 0.548769 0.064 Uiso 0.920(5) 1 calc R U P A 1
C8X C 0.9089(17) 0.957(2) 0.6526(7) 0.045(7) Uani 0.080(5) 1 d D U P A 2
H8D H 0.873276 0.972927 0.666919 0.067 Uiso 0.080(5) 1 calc R U P A 2
H8E H 0.934352 0.915959 0.671375 0.067 Uiso 0.080(5) 1 calc R U P A 2
H8F H 0.937068 1.000867 0.650340 0.067 Uiso 0.080(5) 1 calc R U P A 2
C9X C 0.8485(14) 0.9994(13) 0.5788(10) 0.029(5) Uani 0.080(5) 1 d D U P A 2
H9D H 0.813300 1.016764 0.593284 0.044 Uiso 0.080(5) 1 calc R U P A 2
H9E H 0.881590 1.040039 0.581567 0.044 Uiso 0.080(5) 1 calc R U P A 2
H9F H 0.830678 0.988429 0.546085 0.044 Uiso 0.080(5) 1 calc R U P A 2
C10X C 0.9337(15) 0.899(2) 0.5805(12) 0.048(7) Uani 0.080(5) 1 d D U P A 2
H10D H 0.962628 0.942570 0.578638 0.072 Uiso 0.080(5) 1 calc R U P A 2
H10E H 0.958730 0.857123 0.598665 0.072 Uiso 0.080(5) 1 calc R U P A 2
H10F H 0.914871 0.879791 0.549364 0.072 Uiso 0.080(5) 1 calc R U P A 2
C11 C 0.81498(11) 0.67435(14) 0.67607(8) 0.0194(5) Uani 1 1 d . . . . .
H11A H 0.857123 0.652063 0.672793 0.023 Uiso 1 1 calc R U . . .
H11B H 0.781134 0.634175 0.666613 0.023 Uiso 1 1 calc R U . . .
C12 C 0.76432(11) 0.71058(13) 0.74463(8) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.81927(11) 0.69394(13) 0.72652(8) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.88024(11) 0.69546(14) 0.75653(8) 0.0203(5) Uani 1 1 d . . . . .
H14 H 0.917596 0.683052 0.744826 0.024 Uiso 1 1 calc R U . . .
C15 C 0.88856(11) 0.71443(15) 0.80296(8) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.83300(11) 0.73607(15) 0.81889(8) 0.0216(5) Uani 1 1 d . . . . .
H16 H 0.837955 0.752642 0.849955 0.026 Uiso 1 1 calc R U . . .
C17 C 0.77115(11) 0.73402(13) 0.79073(8) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.95525(12) 0.71306(19) 0.83649(9) 0.0324(6) Uani 1 1 d . . . . .
C19 C 0.95177(14) 0.6582(2) 0.87689(10) 0.0484(9) Uani 1 1 d . . . . .
H19A H 0.919842 0.678033 0.893631 0.073 Uiso 1 1 calc R U . . .
H19B H 0.994695 0.655264 0.897852 0.073 Uiso 1 1 calc R U . . .
H19C H 0.938576 0.606490 0.864831 0.073 Uiso 1 1 calc R U . . .
C20 C 0.97194(14) 0.7950(2) 0.85506(11) 0.0446(8) Uani 1 1 d . . . . .
H20A H 0.972300 0.830253 0.829274 0.067 Uiso 1 1 calc R U . . .
H20B H 1.015000 0.794832 0.875943 0.067 Uiso 1 1 calc R U . . .
H20C H 0.939191 0.812268 0.871828 0.067 Uiso 1 1 calc R U . . .
C21 C 1.00945(13) 0.6837(2) 0.81378(10) 0.0386(7) Uani 1 1 d . . . . .
H21A H 0.999318 0.630881 0.802422 0.058 Uiso 1 1 calc R U . . .
H21B H 1.050972 0.683824 0.836464 0.058 Uiso 1 1 calc R U . . .
H21C H 1.012739 0.717571 0.787923 0.058 Uiso 1 1 calc R U . . .
C22 C 0.71191(11) 0.75529(13) 0.80934(8) 0.0174(4) Uani 1 1 d . . . . .
H22A H 0.679349 0.780590 0.784624 0.021 Uiso 1 1 calc R U . . .
H22B H 0.724826 0.792980 0.834794 0.021 Uiso 1 1 calc R U . . .
C23 C 0.61613(11) 0.66488(13) 0.81001(7) 0.0153(4) Uani 1 1 d . . . . .
C24 C 0.68090(11) 0.68524(13) 0.82696(7) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.71742(11) 0.63988(13) 0.86233(8) 0.0181(4) Uani 1 1 d . . . . .
H25 H 0.761748 0.652936 0.874368 0.022 Uiso 1 1 calc R U . . .
C26 C 0.69103(11) 0.57632(13) 0.88045(8) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.62576(11) 0.55712(13) 0.86143(8) 0.0174(4) Uani 1 1 d . . . . .
H27 H 0.607097 0.513518 0.873172 0.021 Uiso 1 1 calc R U . . .
C28 C 0.58776(11) 0.59989(13) 0.82603(7) 0.0163(4) Uani 1 1 d . . . . .
C29 C 0.73147(12) 0.52804(14) 0.91991(8) 0.0242(5) Uani 1 1 d . . . . .
C30 C 0.80381(15) 0.5506(2) 0.93030(12) 0.0466(8) Uani 1 1 d . . . . .
H30A H 0.808684 0.604069 0.941499 0.070 Uiso 1 1 calc R U . . .
H30B H 0.820593 0.546147 0.902098 0.070 Uiso 1 1 calc R U . . .
H30C H 0.828351 0.515906 0.953935 0.070 Uiso 1 1 calc R U . . .
C31 C 0.7308(2) 0.44304(19) 0.90586(15) 0.0667(12) Uani 1 1 d . . . . .
H31A H 0.758919 0.413250 0.930434 0.100 Uiso 1 1 calc R U . . .
H31B H 0.746752 0.438208 0.877361 0.100 Uiso 1 1 calc R U . . .
H31C H 0.686128 0.423065 0.900765 0.100 Uiso 1 1 calc R U . . .
C32 C 0.70428(19) 0.5379(3) 0.96208(11) 0.0717(14) Uani 1 1 d . . . . .
H32A H 0.703930 0.592957 0.969916 0.108 Uiso 1 1 calc R U . . .
H32B H 0.731402 0.509519 0.987824 0.108 Uiso 1 1 calc R U . . .
H32C H 0.659696 0.517617 0.956141 0.108 Uiso 1 1 calc R U . . .
C33 C 0.51759(10) 0.57950(13) 0.80455(8) 0.0162(4) Uani 1 1 d . . . . .
H33A H 0.510521 0.523761 0.809452 0.019 Uiso 1 1 calc R U . . .
H33B H 0.509382 0.588744 0.770889 0.019 Uiso 1 1 calc R U . . .
C34 C 0.43522(10) 0.69085(13) 0.80304(7) 0.0142(4) Uani 1 1 d . . . . .
C35 C 0.46931(10) 0.62657(13) 0.82477(7) 0.0152(4) Uani 1 1 d . . . . .
C36 C 0.46029(11) 0.60484(13) 0.86814(8) 0.0173(4) Uani 1 1 d . . . . .
H36 H 0.483194 0.560940 0.882633 0.021 Uiso 1 1 calc R U . . .
C37 C 0.41925(11) 0.64452(13) 0.89123(7) 0.0174(4) Uani 1 1 d . . . . .
C38 C 0.38626(11) 0.70791(13) 0.86869(8) 0.0172(4) Uani 1 1 d . . . . .
H38 H 0.357698 0.735946 0.883480 0.021 Uiso 1 1 calc R U . . .
C39 C 0.39327(11) 0.73218(13) 0.82527(7) 0.0160(4) Uani 1 1 d . . . . .
C40 C 0.41276(12) 0.61961(14) 0.93977(8) 0.0233(5) Uani 1 1 d D U . . .
C41 C 0.4825(2) 0.6075(4) 0.97012(14) 0.0431(13) Uani 0.690(7) 1 d D U P B 1
H41A H 0.506087 0.569739 0.955274 0.065 Uiso 0.690(7) 1 calc R U P B 1
H41B H 0.506022 0.656838 0.973602 0.065 Uiso 0.690(7) 1 calc R U P B 1
H41C H 0.479222 0.588208 1.000570 0.065 Uiso 0.690(7) 1 calc R U P B 1
C42 C 0.3792(3) 0.5410(3) 0.93611(15) 0.0443(14) Uani 0.690(7) 1 d D U P B 1
H42A H 0.403126 0.504347 0.920755 0.066 Uiso 0.690(7) 1 calc R U P B 1
H42B H 0.378555 0.521939 0.967077 0.066 Uiso 0.690(7) 1 calc R U P B 1
H42C H 0.334465 0.546096 0.918133 0.066 Uiso 0.690(7) 1 calc R U P B 1
C43 C 0.3778(4) 0.6772(3) 0.96300(17) 0.0503(16) Uani 0.690(7) 1 d D U P B 1
H43A H 0.400331 0.727114 0.964904 0.075 Uiso 0.690(7) 1 calc R U P B 1
H43B H 0.333023 0.683175 0.945204 0.075 Uiso 0.690(7) 1 calc R U P B 1
H43C H 0.377113 0.659019 0.994147 0.075 Uiso 0.690(7) 1 calc R U P B 1
C41X C 0.4558(6) 0.5584(7) 0.9619(3) 0.046(3) Uani 0.310(7) 1 d D U P B 2
H41D H 0.447200 0.547714 0.992421 0.070 Uiso 0.310(7) 1 calc R U P B 2
H41E H 0.448127 0.511487 0.942980 0.070 Uiso 0.310(7) 1 calc R U P B 2
H41F H 0.501257 0.574819 0.965244 0.070 Uiso 0.310(7) 1 calc R U P B 2
C42X C 0.3396(5) 0.5952(8) 0.9360(3) 0.052(3) Uani 0.310(7) 1 d D U P B 2
H42D H 0.310835 0.636739 0.921078 0.078 Uiso 0.310(7) 1 calc R U P B 2
H42E H 0.330469 0.547772 0.917697 0.078 Uiso 0.310(7) 1 calc R U P B 2
H42F H 0.331986 0.586032 0.966987 0.078 Uiso 0.310(7) 1 calc R U P B 2
C43X C 0.4201(6) 0.6929(5) 0.9713(3) 0.033(2) Uani 0.310(7) 1 d D U P B 2
H43D H 0.390783 0.733642 0.955941 0.049 Uiso 0.310(7) 1 calc R U P B 2
H43E H 0.408854 0.679666 1.000689 0.049 Uiso 0.310(7) 1 calc R U P B 2
H43F H 0.465197 0.711388 0.976994 0.049 Uiso 0.310(7) 1 calc R U P B 2
C44 C 0.35791(11) 0.80554(13) 0.80574(7) 0.0166(4) Uani 1 1 d . . . . .
H44A H 0.382231 0.829147 0.784188 0.020 Uiso 1 1 calc R U . . .
H44B H 0.359465 0.842470 0.831445 0.020 Uiso 1 1 calc R U . . .
C45 C 0.26895(11) 0.73889(13) 0.74685(7) 0.0162(4) Uani 1 1 d . . . . .
C46 C 0.28700(11) 0.79632(13) 0.78048(7) 0.0166(4) Uani 1 1 d . . . . .
C47 C 0.23973(11) 0.84944(14) 0.78608(8) 0.0212(5) Uani 1 1 d . . . . .
H47 H 0.250981 0.888830 0.808729 0.025 Uiso 1 1 calc R U . . .
C48 C 0.17573(12) 0.84680(16) 0.75932(9) 0.0280(6) Uani 1 1 d . . . . .
C49 C 0.16003(12) 0.78715(15) 0.72713(8) 0.0236(5) Uani 1 1 d . . . . .
H49 H 0.116718 0.783539 0.709372 0.028 Uiso 1 1 calc R U . . .
C50 C 0.20581(11) 0.73280(13) 0.72022(8) 0.0181(5) Uani 1 1 d . . . . .
C51 C 0.12568(14) 0.9088(2) 0.76413(13) 0.0550(9) Uani 1 1 d D U . . .
C52 C 0.1528(4) 0.9780(4) 0.7925(3) 0.0455(18) Uani 0.513(6) 1 d D U P C 1
H52A H 0.197380 0.987784 0.789028 0.068 Uiso 0.513(6) 1 calc R U P C 1
H52B H 0.125600 1.023345 0.781962 0.068 Uiso 0.513(6) 1 calc R U P C 1
H52C H 0.153041 0.968018 0.825015 0.068 Uiso 0.513(6) 1 calc R U P C 1
C53 C 0.0611(4) 0.8822(6) 0.7631(3) 0.050(2) Uani 0.513(6) 1 d D U P C 1
H53A H 0.051757 0.836795 0.742963 0.075 Uiso 0.513(6) 1 calc R U P C 1
H53B H 0.057272 0.868036 0.794390 0.075 Uiso 0.513(6) 1 calc R U P C 1
H53C H 0.029831 0.923362 0.751338 0.075 Uiso 0.513(6) 1 calc R U P C 1
C54 C 0.1136(3) 0.9558(4) 0.7109(2) 0.0485(16) Uani 0.513(6) 1 d D U P C 1
H54A H 0.155042 0.977574 0.706766 0.073 Uiso 0.513(6) 1 calc R U P C 1
H54B H 0.097301 0.918681 0.686133 0.073 Uiso 0.513(6) 1 calc R U P C 1
H54C H 0.081793 0.997561 0.709881 0.073 Uiso 0.513(6) 1 calc R U P C 1
C52X C 0.1490(4) 0.9848(4) 0.7659(3) 0.0461(18) Uani 0.487(6) 1 d D U P C 2
H52D H 0.194428 0.985982 0.783024 0.069 Uiso 0.487(6) 1 calc R U P C 2
H52E H 0.146477 1.003793 0.734440 0.069 Uiso 0.487(6) 1 calc R U P C 2
H52F H 0.122472 1.017834 0.781356 0.069 Uiso 0.487(6) 1 calc R U P C 2
C53X C 0.1170(3) 0.8915(4) 0.8206(2) 0.0418(15) Uani 0.487(6) 1 d D U P C 2
H53D H 0.100597 0.838793 0.822752 0.063 Uiso 0.487(6) 1 calc R U P C 2
H53E H 0.159350 0.897145 0.841951 0.063 Uiso 0.487(6) 1 calc R U P C 2
H53F H 0.086099 0.928734 0.828628 0.063 Uiso 0.487(6) 1 calc R U P C 2
C54X C 0.0578(3) 0.8898(6) 0.7401(3) 0.0394(18) Uani 0.487(6) 1 d D U P C 2
H54D H 0.050352 0.834091 0.742502 0.059 Uiso 0.487(6) 1 calc R U P C 2
H54E H 0.027097 0.918393 0.754427 0.059 Uiso 0.487(6) 1 calc R U P C 2
H54F H 0.051102 0.904352 0.707511 0.059 Uiso 0.487(6) 1 calc R U P C 2
C55 C 0.18939(11) 0.67039(14) 0.68372(8) 0.0190(5) Uani 1 1 d . . . . .
H55A H 0.146837 0.647208 0.685222 0.023 Uiso 1 1 calc R U . . .
H55B H 0.222708 0.629060 0.690676 0.023 Uiso 1 1 calc R U . . .
C56 C 0.24193(11) 0.71636(13) 0.61802(8) 0.0173(4) Uani 1 1 d . . . . .
C57 C 0.18611(11) 0.69976(13) 0.63506(8) 0.0183(5) Uani 1 1 d . . . . .
C58 C 0.12540(11) 0.71031(15) 0.60548(8) 0.0239(5) Uani 1 1 d . . . . .
H58 H 0.087295 0.699271 0.616614 0.029 Uiso 1 1 calc R U . . .
C59 C 0.11841(12) 0.73636(17) 0.56029(9) 0.0285(6) Uani 1 1 d . . . . .
C60 C 0.17501(12) 0.75316(15) 0.54487(8) 0.0240(5) Uani 1 1 d . . . . .
H60 H 0.171237 0.771765 0.514302 0.029 Uiso 1 1 calc R U . . .
C61 C 0.23653(11) 0.74358(13) 0.57270(8) 0.0178(5) Uani 1 1 d . . . . .
C62 C 0.05201(14) 0.7480(2) 0.52744(10) 0.0418(8) Uani 1 1 d . . . . .
C63 C 0.04386(16) 0.8335(3) 0.51270(13) 0.0595(11) Uani 1 1 d . . . . .
H63A H 0.046651 0.866180 0.540049 0.089 Uiso 1 1 calc R U . . .
H63B H 0.001299 0.840833 0.491796 0.089 Uiso 1 1 calc R U . . .
H63C H 0.078426 0.848050 0.496876 0.089 Uiso 1 1 calc R U . . .
C64 C -0.00420(14) 0.7248(3) 0.55009(11) 0.0572(11) Uani 1 1 d . . . . .
H64A H -0.001394 0.669351 0.557151 0.086 Uiso 1 1 calc R U . . .
H64B H -0.045862 0.735961 0.528912 0.086 Uiso 1 1 calc R U . . .
H64C H -0.001231 0.754303 0.578653 0.086 Uiso 1 1 calc R U . . .
C65 C 0.04892(16) 0.6967(3) 0.48478(11) 0.0594(11) Uani 1 1 d . . . . .
H65A H 0.082959 0.712623 0.468795 0.089 Uiso 1 1 calc R U . . .
H65B H 0.006118 0.702261 0.463925 0.089 Uiso 1 1 calc R U . . .
H65C H 0.055728 0.642548 0.494399 0.089 Uiso 1 1 calc R U . . .
C66 C 0.29649(11) 0.76113(13) 0.55443(8) 0.0186(5) Uani 1 1 d . . . . .
H66A H 0.329259 0.786227 0.579105 0.022 Uiso 1 1 calc R U . . .
H66B H 0.284820 0.798363 0.528617 0.022 Uiso 1 1 calc R U . . .
C67 C 0.39160(11) 0.67132(13) 0.55441(7) 0.0152(4) Uani 1 1 d . . . . .
C68 C 0.32673(11) 0.69009(13) 0.53771(7) 0.0158(4) Uani 1 1 d . . . . .
C69 C 0.29040(11) 0.64285(14) 0.50313(7) 0.0188(5) Uani 1 1 d . . . . .
H69 H 0.245875 0.654933 0.491064 0.023 Uiso 1 1 calc R U . . .
C70 C 0.31744(11) 0.57888(14) 0.48591(7) 0.0180(5) Uani 1 1 d . . . . .
C71 C 0.38321(11) 0.56199(13) 0.50439(8) 0.0179(4) Uani 1 1 d . . . . .
H71 H 0.402361 0.518183 0.493235 0.021 Uiso 1 1 calc R U . . .
C72 C 0.42101(11) 0.60730(13) 0.53840(7) 0.0162(4) Uani 1 1 d . . . . .
C73 C 0.27869(11) 0.53115(14) 0.44537(8) 0.0217(5) Uani 1 1 d . . . . .
C74 C 0.20530(14) 0.5399(2) 0.44072(13) 0.0550(10) Uani 1 1 d . . . . .
H74A H 0.182304 0.505263 0.416449 0.083 Uiso 1 1 calc R U . . .
H74B H 0.192559 0.593574 0.432660 0.083 Uiso 1 1 calc R U . . .
H74C H 0.193918 0.526561 0.470054 0.083 Uiso 1 1 calc R U . . .
C75 C 0.29553(19) 0.44585(17) 0.45100(12) 0.0519(10) Uani 1 1 d . . . . .
H75A H 0.267491 0.416428 0.426180 0.078 Uiso 1 1 calc R U . . .
H75B H 0.288733 0.427751 0.480870 0.078 Uiso 1 1 calc R U . . .
H75C H 0.341248 0.438236 0.449584 0.078 Uiso 1 1 calc R U . . .
C76 C 0.29691(17) 0.5608(2) 0.40166(9) 0.0457(8) Uani 1 1 d . . . . .
H76A H 0.343834 0.554180 0.404116 0.069 Uiso 1 1 calc R U . . .
H76B H 0.285706 0.615791 0.397598 0.069 Uiso 1 1 calc R U . . .
H76C H 0.272918 0.531528 0.375072 0.069 Uiso 1 1 calc R U . . .
C77 C 0.49269(10) 0.59263(13) 0.55733(8) 0.0161(4) Uani 1 1 d . . . . .
H77A H 0.503252 0.538867 0.550020 0.019 Uiso 1 1 calc R U . . .
H77B H 0.502258 0.598073 0.591317 0.019 Uiso 1 1 calc R U . . .
C78 C 0.56918(10) 0.71005(13) 0.56174(7) 0.0141(4) Uani 1 1 d . . . . .
C79 C 0.53547(10) 0.64829(13) 0.53750(7) 0.0147(4) Uani 1 1 d . . . . .
C80 C 0.54148(11) 0.63576(13) 0.49207(8) 0.0172(4) Uani 1 1 d . . . . .
H80 H 0.517184 0.594915 0.475038 0.021 Uiso 1 1 calc R U . . .
C81 C 0.58129(11) 0.68028(13) 0.47080(7) 0.0173(4) Uani 1 1 d . . . . .
C82 C 0.61494(11) 0.74088(13) 0.49667(8) 0.0164(4) Uani 1 1 d . . . . .
H82 H 0.642746 0.772222 0.483006 0.020 Uiso 1 1 calc R U . . .
C83 C 0.60960(10) 0.75741(13) 0.54149(7) 0.0153(4) Uani 1 1 d . . . . .
C84 C 0.58803(13) 0.66542(14) 0.42105(8) 0.0220(5) Uani 1 1 d . . . . .
C85 C 0.56519(14) 0.73570(15) 0.39174(8) 0.0292(6) Uani 1 1 d . . . . .
H85A H 0.568264 0.725485 0.359822 0.044 Uiso 1 1 calc R U . . .
H85B H 0.592664 0.780172 0.403662 0.044 Uiso 1 1 calc R U . . .
H85C H 0.519836 0.747045 0.392700 0.044 Uiso 1 1 calc R U . . .
C86 C 0.5507(3) 0.5955(2) 0.39974(11) 0.0743(15) Uani 1 1 d . . . . .
H86A H 0.503935 0.604701 0.396366 0.111 Uiso 1 1 calc R U . . .
H86B H 0.563764 0.550416 0.419618 0.111 Uiso 1 1 calc R U . . .
H86C H 0.560186 0.585846 0.369347 0.111 Uiso 1 1 calc R U . . .
C87 C 0.66076(18) 0.6542(3) 0.42066(11) 0.0701(14) Uani 1 1 d . . . . .
H87A H 0.677970 0.609849 0.440127 0.105 Uiso 1 1 calc R U . . .
H87B H 0.685088 0.700895 0.432607 0.105 Uiso 1 1 calc R U . . .
H87C H 0.665386 0.644604 0.389011 0.105 Uiso 1 1 calc R U . . .
C88 C 0.64542(11) 0.82770(13) 0.56564(7) 0.0172(4) Uani 1 1 d . . . . .
H88A H 0.622088 0.845580 0.589307 0.021 Uiso 1 1 calc R U . . .
H88B H 0.642776 0.869748 0.542662 0.021 Uiso 1 1 calc R U . . .
N1 N 0.65577(9) 0.83685(12) 0.67619(6) 0.0197(4) Uani 1 1 d . . . . .
C89 C 0.65939(12) 0.89869(15) 0.69014(8) 0.0227(5) Uani 1 1 d . . . . .
C90 C 0.66354(15) 0.97769(16) 0.70800(11) 0.0376(7) Uani 1 1 d . . . . .
H90A H 0.631724 1.010348 0.687468 0.056 Uiso 1 1 calc R U . . .
H90B H 0.707506 0.997976 0.709613 0.056 Uiso 1 1 calc R U . . .
H90C H 0.654163 0.977762 0.738913 0.056 Uiso 1 1 calc R U . . .
N2 N 0.34617(9) 0.82969(12) 0.69780(6) 0.0187(4) Uani 1 1 d . . . . .
C91 C 0.33319(12) 0.89166(15) 0.70644(8) 0.0234(5) Uani 1 1 d . . . . .
C92 C 0.31727(18) 0.96834(16) 0.72140(10) 0.0405(7) Uani 1 1 d . . . . .
H92A H 0.292570 0.963098 0.745669 0.061 Uiso 1 1 calc R U . . .
H92B H 0.290967 0.996358 0.695149 0.061 Uiso 1 1 calc R U . . .
H92C H 0.357577 0.997074 0.733412 0.061 Uiso 1 1 calc R U . . .
N3 N 0.17826(18) 0.7239(2) 0.92044(12) 0.0692(10) Uani 1 1 d . . . . .
C93 C 0.18655(16) 0.70318(19) 0.88604(12) 0.0428(7) Uani 1 1 d . . . . .
C94 C 0.19696(16) 0.6773(2) 0.84172(11) 0.0456(8) Uani 1 1 d . . . . .
H94A H 0.190788 0.720870 0.820086 0.068 Uiso 1 1 calc R U . . .
H94B H 0.165713 0.636252 0.829656 0.068 Uiso 1 1 calc R U . . .
H94C H 0.241424 0.657264 0.845490 0.068 Uiso 1 1 calc R U . . .
N4 N 0.2246(3) 0.4580(2) 0.66377(15) 0.0952(14) Uani 1 1 d . . . . .
C95 C 0.2354(2) 0.4863(2) 0.63164(15) 0.0637(11) Uani 1 1 d . . . . .
C96 C 0.2493(2) 0.52278(19) 0.59146(11) 0.0528(9) Uani 1 1 d . . . . .
H96A H 0.244314 0.485010 0.566321 0.079 Uiso 1 1 calc R U . . .
H96B H 0.294151 0.542380 0.598560 0.079 Uiso 1 1 calc R U . . .
H96C H 0.219054 0.565878 0.582077 0.079 Uiso 1 1 calc R U . . .
N5 N 0.84017(17) 0.7151(3) 0.44036(12) 0.0924(15) Uani 1 1 d . . . . .
C97 C 0.82728(15) 0.7117(2) 0.47505(11) 0.0423(7) Uani 1 1 d . . . . .
C98 C 0.81239(16) 0.7056(2) 0.52014(12) 0.0480(8) Uani 1 1 d . . . . .
H98A H 0.834033 0.659854 0.535993 0.072 Uiso 1 1 calc R U . . .
H98B H 0.765159 0.700748 0.516856 0.072 Uiso 1 1 calc R U . . .
H98C H 0.827869 0.752038 0.538159 0.072 Uiso 1 1 calc R U . . .
N6 N 0.1114(4) 0.5375(3) 0.7529(2) 0.142(3) Uani 1 1 d . U . . .
C99 C 0.1335(2) 0.4774(2) 0.75389(15) 0.0647(11) Uani 1 1 d . U . . .
C100 C 0.1595(2) 0.4021(2) 0.75462(14) 0.0605(10) Uani 1 1 d . U . . .
H10G H 0.123925 0.364535 0.746794 0.091 Uiso 1 1 calc R U . . .
H10H H 0.185578 0.390860 0.785503 0.091 Uiso 1 1 calc R U . . .
H10I H 0.187237 0.398562 0.732078 0.091 Uiso 1 1 calc R U . . .
N7 N -0.0011(2) 0.6946(5) 0.6803(2) 0.118(2) Uani 1 1 d . U . . .
C101 C -0.0055(3) 0.6323(6) 0.6669(2) 0.106(2) Uani 1 1 d . U . . .
C102 C 0.0014(5) 0.5538(5) 0.6503(3) 0.177(4) Uani 1 1 d . U . . .
H10J H 0.045827 0.546411 0.645814 0.266 Uiso 1 1 calc R U . . .
H10K H -0.029752 0.545957 0.620910 0.266 Uiso 1 1 calc R U . . .
H10L H -0.007294 0.516333 0.672998 0.266 Uiso 1 1 calc R U . . .
N8 N 0.0745(3) 0.4583(4) 0.4750(3) 0.146(2) Uani 1 1 d . . . . .
C103 C 0.0776(3) 0.4630(4) 0.5161(3) 0.1036(19) Uani 1 1 d . . . . .
C104 C 0.0773(4) 0.4691(5) 0.5652(3) 0.138(3) Uani 1 1 d . . . . .
H10M H 0.032589 0.463579 0.569411 0.207 Uiso 1 1 calc R U . . .
H10N H 0.094604 0.519624 0.576801 0.207 Uiso 1 1 calc R U . . .
H10O H 0.104548 0.427987 0.582156 0.207 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.7834(16) . ?
Ti1 O1 1.8153(15) . ?
Ti1 O9 1.9668(16) . ?
Ti1 O8 2.1529(15) . ?
Ti1 N1 2.327(2) . ?
Ti1 Br1 2.4484(5) . ?
Ti2 O7 1.7620(15) . ?
Ti2 O10 1.8859(15) . ?
Ti2 O8 1.9490(15) . ?
Ti2 O9 1.9819(16) . ?
Ti2 Br2 2.3871(4) . ?
Ti2 Ti3 3.0257(5) . ?
Ti3 O3 1.7670(15) . ?
Ti3 O9 1.8928(15) . ?
Ti3 O4 1.9458(15) . ?
Ti3 O10 1.9916(16) . ?
Ti3 Br3 2.3752(4) . ?
Ti4 O6 1.7872(16) . ?
Ti4 O5 1.8215(15) . ?
Ti4 O10 1.9636(16) . ?
Ti4 O4 2.2073(15) . ?
Ti4 N2 2.265(2) . ?
Ti4 Br4 2.4468(5) . ?
O1 C1 1.356(3) . ?
O2 C12 1.360(3) . ?
O3 C23 1.362(3) . ?
O4 C34 1.395(2) . ?
O5 C45 1.359(3) . ?
O6 C56 1.359(3) . ?
O7 C67 1.366(3) . ?
O8 C78 1.395(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.391(3) . ?
C2 C88 1.523(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C7 1.549(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(3) . ?
C7 C9 1.501(5) . ?
C7 C10X 1.504(15) . ?
C7 C8 1.531(4) . ?
C7 C10 1.544(4) . ?
C7 C8X 1.560(15) . ?
C7 C9X 1.562(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.405(3) . ?
C12 C13 1.406(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(3) . ?
C15 C18 1.533(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.514(3) . ?
C18 C21 1.531(4) . ?
C18 C20 1.532(5) . ?
C18 C19 1.543(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.390(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(3) . ?
C26 C29 1.536(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.516(3) . ?
C29 C32 1.495(4) . ?
C29 C31 1.526(4) . ?
C29 C30 1.535(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.401(3) . ?
C34 C39 1.406(3) . ?
C35 C36 1.394(3) . ?
C36 C37 1.394(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 C40 1.539(3) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(3) . ?
C40 C41X 1.453(8) . ?
C40 C43 1.492(5) . ?
C40 C42 1.523(5) . ?
C40 C41 1.559(5) . ?
C40 C43X 1.562(8) . ?
C40 C42X 1.575(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.525(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.394(3) . ?
C45 C46 1.400(3) . ?
C46 C47 1.389(3) . ?
C47 C48 1.407(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 C51 1.530(4) . ?
C49 C50 1.391(3) . ?
C49 H49 0.9500 . ?
C50 C55 1.515(3) . ?
C51 C52X 1.398(7) . ?
C51 C53 1.429(8) . ?
C51 C54X 1.488(7) . ?
C51 C52 1.501(6) . ?
C51 C54 1.746(7) . ?
C51 C53X 1.752(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.519(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.405(3) . ?
C56 C61 1.407(3) . ?
C57 C58 1.395(3) . ?
C58 C59 1.393(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(4) . ?
C59 C62 1.533(4) . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C61 C66 1.508(3) . ?
C62 C64 1.535(4) . ?
C62 C65 1.536(5) . ?
C62 C63 1.540(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.515(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.384(3) . ?
C67 C72 1.400(3) . ?
C68 C69 1.401(3) . ?
C69 C70 1.390(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.403(3) . ?
C70 C73 1.539(3) . ?
C71 C72 1.384(3) . ?
C71 H71 0.9500 . ?
C72 C77 1.511(3) . ?
C73 C75 1.516(4) . ?
C73 C76 1.520(4) . ?
C73 C74 1.526(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.520(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.392(3) . ?
C78 C83 1.405(3) . ?
C79 C80 1.399(3) . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.397(3) . ?
C81 C84 1.536(3) . ?
C82 C83 1.390(3) . ?
C82 H82 0.9500 . ?
C83 C88 1.524(3) . ?
C84 C86 1.503(4) . ?
C84 C85 1.510(3) . ?
C84 C87 1.544(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.143(3) . ?
C89 C90 1.460(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.148(3) . ?
C91 C92 1.459(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N3 C93 1.131(4) . ?
C93 C94 1.451(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N4 C95 1.138(5) . ?
C95 C96 1.435(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C97 1.123(5) . ?
C97 C98 1.444(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N6 C99 1.136(6) . ?
C99 C100 1.410(5) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
N7 C101 1.143(10) . ?
C101 C102 1.462(12) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
N8 C103 1.212(9) . ?
C103 C104 1.462(10) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O1 97.40(7) . . ?
O2 Ti1 O9 107.51(7) . . ?
O1 Ti1 O9 147.70(7) . . ?
O2 Ti1 O8 170.88(7) . . ?
O1 Ti1 O8 80.35(6) . . ?
O9 Ti1 O8 71.79(6) . . ?
O2 Ti1 N1 81.21(7) . . ?
O1 Ti1 N1 87.97(7) . . ?
O9 Ti1 N1 76.18(7) . . ?
O8 Ti1 N1 89.85(6) . . ?
O2 Ti1 Br1 97.03(5) . . ?
O1 Ti1 Br1 101.94(5) . . ?
O9 Ti1 Br1 95.20(5) . . ?
O8 Ti1 Br1 92.09(4) . . ?
N1 Ti1 Br1 170.09(5) . . ?
O7 Ti2 O10 97.39(7) . . ?
O7 Ti2 O8 96.03(7) . . ?
O10 Ti2 O8 146.05(7) . . ?
O7 Ti2 O9 149.38(7) . . ?
O10 Ti2 O9 76.61(6) . . ?
O8 Ti2 O9 75.99(6) . . ?
O7 Ti2 Br2 103.13(5) . . ?
O10 Ti2 Br2 105.26(5) . . ?
O8 Ti2 Br2 101.80(5) . . ?
O9 Ti2 Br2 107.42(5) . . ?
O7 Ti2 Ti3 134.18(5) . . ?
O10 Ti2 Ti3 39.98(5) . . ?
O8 Ti2 Ti3 113.13(5) . . ?
O9 Ti2 Ti3 37.62(4) . . ?
Br2 Ti2 Ti3 104.350(15) . . ?
O3 Ti3 O9 95.31(7) . . ?
O3 Ti3 O4 96.90(7) . . ?
O9 Ti3 O4 143.86(7) . . ?
O3 Ti3 O10 152.52(7) . . ?
O9 Ti3 O10 76.22(6) . . ?
O4 Ti3 O10 77.34(6) . . ?
O3 Ti3 Br3 102.98(5) . . ?
O9 Ti3 Br3 105.92(5) . . ?
O4 Ti3 Br3 104.23(5) . . ?
O10 Ti3 Br3 104.47(5) . . ?
O3 Ti3 Ti2 133.04(5) . . ?
O9 Ti3 Ti2 39.73(5) . . ?
O4 Ti3 Ti2 113.72(5) . . ?
O10 Ti3 Ti2 37.48(4) . . ?
Br3 Ti3 Ti2 102.788(16) . . ?
O6 Ti4 O5 98.60(7) . . ?
O6 Ti4 O10 106.86(7) . . ?
O5 Ti4 O10 147.42(7) . . ?
O6 Ti4 O4 172.33(7) . . ?
O5 Ti4 O4 80.01(6) . . ?
O10 Ti4 O4 72.03(6) . . ?
O6 Ti4 N2 83.52(7) . . ?
O5 Ti4 N2 85.68(7) . . ?
O10 Ti4 N2 77.52(7) . . ?
O4 Ti4 N2 88.85(6) . . ?
O6 Ti4 Br4 97.31(5) . . ?
O5 Ti4 Br4 102.48(5) . . ?
O10 Ti4 Br4 94.22(5) . . ?
O4 Ti4 Br4 90.36(4) . . ?
N2 Ti4 Br4 171.54(5) . . ?
C1 O1 Ti1 131.18(14) . . ?
C12 O2 Ti1 158.93(14) . . ?
C23 O3 Ti3 167.45(15) . . ?
C34 O4 Ti3 132.79(13) . . ?
C34 O4 Ti4 125.55(12) . . ?
Ti3 O4 Ti4 101.45(6) . . ?
C45 O5 Ti4 129.96(14) . . ?
C56 O6 Ti4 157.86(14) . . ?
C67 O7 Ti2 166.45(15) . . ?
C78 O8 Ti2 130.18(13) . . ?
C78 O8 Ti1 126.59(12) . . ?
Ti2 O8 Ti1 103.12(6) . . ?
Ti3 O9 Ti1 146.33(9) . . ?
Ti3 O9 Ti2 102.66(7) . . ?
Ti1 O9 Ti2 109.03(7) . . ?
Ti2 O10 Ti4 143.89(9) . . ?
Ti2 O10 Ti3 102.54(7) . . ?
Ti4 O10 Ti3 108.95(7) . . ?
O1 C1 C6 119.1(2) . . ?
O1 C1 C2 118.0(2) . . ?
C6 C1 C2 122.8(2) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C88 122.2(2) . . ?
C1 C2 C88 120.2(2) . . ?
C2 C3 C4 122.3(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C7 122.7(2) . . ?
C3 C4 C7 119.4(2) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 C11 119.5(2) . . ?
C5 C6 C11 122.7(2) . . ?
C9 C7 C8 109.2(3) . . ?
C9 C7 C10 110.0(3) . . ?
C8 C7 C10 108.0(2) . . ?
C9 C7 C4 109.9(2) . . ?
C10X C7 C4 116.4(16) . . ?
C8 C7 C4 111.8(2) . . ?
C10 C7 C4 107.9(2) . . ?
C10X C7 C8X 110.5(18) . . ?
C4 C7 C8X 106.3(14) . . ?
C10X C7 C9X 108.6(15) . . ?
C4 C7 C9X 113.5(11) . . ?
C8X C7 C9X 100.4(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C6 C11 C13 114.15(19) . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C13 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 117.77(19) . . ?
O2 C12 C13 121.3(2) . . ?
C17 C12 C13 120.9(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C11 119.0(2) . . ?
C12 C13 C11 123.0(2) . . ?
C15 C14 C13 122.6(2) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C18 122.7(2) . . ?
C16 C15 C18 119.7(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 118.6(2) . . ?
C16 C17 C22 120.8(2) . . ?
C12 C17 C22 120.5(2) . . ?
C21 C18 C20 109.3(2) . . ?
C21 C18 C15 112.4(2) . . ?
C20 C18 C15 109.0(2) . . ?
C21 C18 C19 107.7(3) . . ?
C20 C18 C19 109.5(3) . . ?
C15 C18 C19 108.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 112.38(19) . . ?
C17 C22 H22A 109.1 . . ?
C24 C22 H22A 109.1 . . ?
C17 C22 H22B 109.1 . . ?
C24 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C24 119.9(2) . . ?
O3 C23 C28 117.70(19) . . ?
C24 C23 C28 122.4(2) . . ?
C23 C24 C25 117.7(2) . . ?
C23 C24 C22 122.4(2) . . ?
C25 C24 C22 119.9(2) . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 117.9(2) . . ?
C25 C26 C29 121.5(2) . . ?
C27 C26 C29 120.6(2) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 117.8(2) . . ?
C27 C28 C33 122.9(2) . . ?
C23 C28 C33 119.3(2) . . ?
C32 C29 C31 110.8(3) . . ?
C32 C29 C30 110.2(3) . . ?
C31 C29 C30 104.5(3) . . ?
C32 C29 C26 109.2(2) . . ?
C31 C29 C26 110.1(2) . . ?
C30 C29 C26 112.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 112.41(18) . . ?
C28 C33 H33A 109.1 . . ?
C35 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C35 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 120.51(19) . . ?
O4 C34 C39 119.70(19) . . ?
C35 C34 C39 119.77(19) . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 C33 117.2(2) . . ?
C34 C35 C33 124.06(19) . . ?
C37 C36 C35 123.1(2) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C36 116.7(2) . . ?
C38 C37 C40 122.4(2) . . ?
C36 C37 C40 120.9(2) . . ?
C37 C38 C39 122.8(2) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C44 117.55(19) . . ?
C34 C39 C44 123.32(19) . . ?
C43 C40 C42 111.1(4) . . ?
C41X C40 C37 117.0(4) . . ?
C43 C40 C37 113.6(3) . . ?
C42 C40 C37 108.4(2) . . ?
C43 C40 C41 108.5(4) . . ?
C42 C40 C41 106.5(3) . . ?
C37 C40 C41 108.4(2) . . ?
C41X C40 C43X 110.4(6) . . ?
C37 C40 C43X 108.5(4) . . ?
C41X C40 C42X 109.9(7) . . ?
C37 C40 C42X 107.0(4) . . ?
C43X C40 C42X 103.1(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C46 116.48(19) . . ?
C39 C44 H44A 108.2 . . ?
C46 C44 H44A 108.2 . . ?
C39 C44 H44B 108.2 . . ?
C46 C44 H44B 108.2 . . ?
H44A C44 H44B 107.3 . . ?
O5 C45 C50 119.1(2) . . ?
O5 C45 C46 118.4(2) . . ?
C50 C45 C46 122.4(2) . . ?
C47 C46 C45 117.6(2) . . ?
C47 C46 C44 121.4(2) . . ?
C45 C46 C44 120.6(2) . . ?
C46 C47 C48 122.2(2) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C49 C48 C47 117.8(2) . . ?
C49 C48 C51 121.1(2) . . ?
C47 C48 C51 121.1(2) . . ?
C50 C49 C48 122.1(2) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C45 118.0(2) . . ?
C49 C50 C55 121.9(2) . . ?
C45 C50 C55 120.0(2) . . ?
C52X C51 C54X 121.2(6) . . ?
C53 C51 C52 120.8(5) . . ?
C52X C51 C48 114.7(4) . . ?
C53 C51 C48 116.2(5) . . ?
C54X C51 C48 114.1(4) . . ?
C52 C51 C48 115.2(4) . . ?
C53 C51 C54 100.4(5) . . ?
C52 C51 C54 95.8(5) . . ?
C48 C51 C54 102.0(3) . . ?
C52X C51 C53X 103.5(5) . . ?
C54X C51 C53X 97.6(4) . . ?
C48 C51 C53X 100.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C50 C55 C57 113.53(19) . . ?
C50 C55 H55A 108.9 . . ?
C57 C55 H55A 108.9 . . ?
C50 C55 H55B 108.9 . . ?
C57 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
O6 C56 C57 121.2(2) . . ?
O6 C56 C61 117.9(2) . . ?
C57 C56 C61 120.8(2) . . ?
C58 C57 C56 117.9(2) . . ?
C58 C57 C55 119.3(2) . . ?
C56 C57 C55 122.8(2) . . ?
C59 C58 C57 122.7(2) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C58 C59 C60 117.7(2) . . ?
C58 C59 C62 123.1(2) . . ?
C60 C59 C62 119.2(2) . . ?
C61 C60 C59 122.1(2) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C60 C61 C56 118.8(2) . . ?
C60 C61 C66 120.4(2) . . ?
C56 C61 C66 120.8(2) . . ?
C59 C62 C64 111.6(2) . . ?
C59 C62 C65 108.6(3) . . ?
C64 C62 C65 108.2(3) . . ?
C59 C62 C63 109.7(3) . . ?
C64 C62 C63 109.1(3) . . ?
C65 C62 C63 109.7(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 113.48(19) . . ?
C61 C66 H66A 108.9 . . ?
C68 C66 H66A 108.9 . . ?
C61 C66 H66B 108.9 . . ?
C68 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O7 C67 C68 119.56(19) . . ?
O7 C67 C72 117.94(19) . . ?
C68 C67 C72 122.5(2) . . ?
C67 C68 C69 117.6(2) . . ?
C67 C68 C66 121.5(2) . . ?
C69 C68 C66 120.8(2) . . ?
C70 C69 C68 122.1(2) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 117.9(2) . . ?
C69 C70 C73 121.6(2) . . ?
C71 C70 C73 120.3(2) . . ?
C72 C71 C70 121.9(2) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C71 C72 C67 118.0(2) . . ?
C71 C72 C77 123.0(2) . . ?
C67 C72 C77 119.0(2) . . ?
C75 C73 C76 109.0(3) . . ?
C75 C73 C74 108.3(3) . . ?
C76 C73 C74 109.0(3) . . ?
C75 C73 C70 111.3(2) . . ?
C76 C73 C70 107.4(2) . . ?
C74 C73 C70 111.8(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 C79 112.08(18) . . ?
C72 C77 H77A 109.2 . . ?
C79 C77 H77A 109.2 . . ?
C72 C77 H77B 109.2 . . ?
C79 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C79 C78 O8 119.53(19) . . ?
C79 C78 C83 120.82(19) . . ?
O8 C78 C83 119.63(19) . . ?
C78 C79 C80 118.3(2) . . ?
C78 C79 C77 124.21(19) . . ?
C80 C79 C77 117.44(19) . . ?
C81 C80 C79 122.9(2) . . ?
C81 C80 H80 118.5 . . ?
C79 C80 H80 118.5 . . ?
C80 C81 C82 116.7(2) . . ?
C80 C81 C84 122.5(2) . . ?
C82 C81 C84 120.8(2) . . ?
C83 C82 C81 123.0(2) . . ?
C83 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C82 C83 C78 118.2(2) . . ?
C82 C83 C88 118.69(19) . . ?
C78 C83 C88 123.07(19) . . ?
C86 C84 C85 109.4(3) . . ?
C86 C84 C81 113.0(2) . . ?
C85 C84 C81 109.63(19) . . ?
C86 C84 C87 108.8(3) . . ?
C85 C84 C87 106.8(2) . . ?
C81 C84 C87 109.1(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 C2 116.33(19) . . ?
C83 C88 H88A 108.2 . . ?
C2 C88 H88A 108.2 . . ?
C83 C88 H88B 108.2 . . ?
C2 C88 H88B 108.2 . . ?
H88A C88 H88B 107.4 . . ?
C89 N1 Ti1 162.62(18) . . ?
N1 C89 C90 179.6(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Ti4 167.93(18) . . ?
N2 C91 C92 175.2(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N3 C93 C94 179.5(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N4 C95 C96 179.2(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 178.1(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 178.7(7) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
N7 C101 C102 169.8(8) . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
N8 C103 C104 176.8(8) . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -57.09(19) . . . . ?
O9 Ti1 O1 C1 83.5(2) . . . . ?
O8 Ti1 O1 C1 113.97(19) . . . . ?
N1 Ti1 O1 C1 23.77(19) . . . . ?
Br1 Ti1 O1 C1 -155.93(17) . . . . ?
O1 Ti1 O2 C12 15.3(4) . . . . ?
O9 Ti1 O2 C12 -143.9(4) . . . . ?
N1 Ti1 O2 C12 -71.5(4) . . . . ?
Br1 Ti1 O2 C12 118.4(4) . . . . ?
O9 Ti3 O3 C23 -106.6(6) . . . . ?
O4 Ti3 O3 C23 39.4(6) . . . . ?
O10 Ti3 O3 C23 -36.4(7) . . . . ?
Br3 Ti3 O3 C23 145.7(6) . . . . ?
Ti2 Ti3 O3 C23 -92.5(6) . . . . ?
O6 Ti4 O5 C45 -59.09(19) . . . . ?
O10 Ti4 O5 C45 82.3(2) . . . . ?
O4 Ti4 O5 C45 113.26(18) . . . . ?
N2 Ti4 O5 C45 23.68(18) . . . . ?
Br4 Ti4 O5 C45 -158.60(17) . . . . ?
O5 Ti4 O6 C56 23.6(4) . . . . ?
O10 Ti4 O6 C56 -135.8(4) . . . . ?
N2 Ti4 O6 C56 -61.0(4) . . . . ?
Br4 Ti4 O6 C56 127.5(4) . . . . ?
O10 Ti2 O7 C67 -97.0(6) . . . . ?
O8 Ti2 O7 C67 51.7(6) . . . . ?
O9 Ti2 O7 C67 -20.9(7) . . . . ?
Br2 Ti2 O7 C67 155.3(6) . . . . ?
Ti3 Ti2 O7 C67 -79.1(6) . . . . ?
O3 Ti3 O9 Ti1 3.86(17) . . . . ?
O4 Ti3 O9 Ti1 -105.52(17) . . . . ?
O10 Ti3 O9 Ti1 -149.60(17) . . . . ?
Br3 Ti3 O9 Ti1 109.00(15) . . . . ?
Ti2 Ti3 O9 Ti1 -160.0(2) . . . . ?
O3 Ti3 O9 Ti2 163.89(8) . . . . ?
O4 Ti3 O9 Ti2 54.51(14) . . . . ?
O10 Ti3 O9 Ti2 10.43(7) . . . . ?
Br3 Ti3 O9 Ti2 -90.97(6) . . . . ?
O7 Ti2 O10 Ti4 9.47(16) . . . . ?
O8 Ti2 O10 Ti4 -103.01(17) . . . . ?
O9 Ti2 O10 Ti4 -139.97(16) . . . . ?
Br2 Ti2 O10 Ti4 115.31(14) . . . . ?
Ti3 Ti2 O10 Ti4 -150.4(2) . . . . ?
O7 Ti2 O10 Ti3 159.89(7) . . . . ?
O8 Ti2 O10 Ti3 47.41(15) . . . . ?
O9 Ti2 O10 Ti3 10.45(7) . . . . ?
Br2 Ti2 O10 Ti3 -94.27(6) . . . . ?
Ti1 O1 C1 C6 85.4(2) . . . . ?
Ti1 O1 C1 C2 -91.2(2) . . . . ?
O1 C1 C2 C3 175.52(19) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
O1 C1 C2 C88 1.3(3) . . . . ?
C6 C1 C2 C88 -175.2(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C88 C2 C3 C4 174.4(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C2 C3 C4 C7 -179.0(2) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C7 C4 C5 C6 178.2(2) . . . . ?
O1 C1 C6 C5 -176.2(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C11 2.8(3) . . . . ?
C2 C1 C6 C11 179.3(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C11 -177.8(2) . . . . ?
C5 C4 C7 C9 -126.9(3) . . . . ?
C3 C4 C7 C9 53.2(3) . . . . ?
C5 C4 C7 C10X 66.2(17) . . . . ?
C3 C4 C7 C10X -113.8(17) . . . . ?
C5 C4 C7 C8 -5.5(4) . . . . ?
C3 C4 C7 C8 174.5(3) . . . . ?
C5 C4 C7 C10 113.1(3) . . . . ?
C3 C4 C7 C10 -66.8(3) . . . . ?
C5 C4 C7 C8X -57.3(15) . . . . ?
C3 C4 C7 C8X 122.7(15) . . . . ?
C5 C4 C7 C9X -166.7(13) . . . . ?
C3 C4 C7 C9X 13.3(13) . . . . ?
C1 C6 C11 C13 -99.7(2) . . . . ?
C5 C6 C11 C13 79.2(3) . . . . ?
Ti1 O2 C12 C17 149.3(3) . . . . ?
Ti1 O2 C12 C13 -31.6(5) . . . . ?
O2 C12 C13 C14 -174.1(2) . . . . ?
C17 C12 C13 C14 5.0(3) . . . . ?
O2 C12 C13 C11 5.8(3) . . . . ?
C17 C12 C13 C11 -175.2(2) . . . . ?
C6 C11 C13 C14 -107.4(2) . . . . ?
C6 C11 C13 C12 72.7(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C11 C13 C14 C15 178.6(2) . . . . ?
C13 C14 C15 C16 -2.9(4) . . . . ?
C13 C14 C15 C18 177.5(2) . . . . ?
C14 C15 C16 C17 4.2(4) . . . . ?
C18 C15 C16 C17 -176.2(2) . . . . ?
C15 C16 C17 C12 -1.0(4) . . . . ?
C15 C16 C17 C22 178.0(2) . . . . ?
O2 C12 C17 C16 175.3(2) . . . . ?
C13 C12 C17 C16 -3.8(3) . . . . ?
O2 C12 C17 C22 -3.7(3) . . . . ?
C13 C12 C17 C22 177.2(2) . . . . ?
C14 C15 C18 C21 -3.8(4) . . . . ?
C16 C15 C18 C21 176.7(3) . . . . ?
C14 C15 C18 C20 117.6(3) . . . . ?
C16 C15 C18 C20 -61.9(3) . . . . ?
C14 C15 C18 C19 -123.1(3) . . . . ?
C16 C15 C18 C19 57.4(3) . . . . ?
C16 C17 C22 C24 -92.4(3) . . . . ?
C12 C17 C22 C24 86.6(3) . . . . ?
Ti3 O3 C23 C24 168.0(5) . . . . ?
Ti3 O3 C23 C28 -14.8(8) . . . . ?
O3 C23 C24 C25 174.89(19) . . . . ?
C28 C23 C24 C25 -2.2(3) . . . . ?
O3 C23 C24 C22 -3.5(3) . . . . ?
C28 C23 C24 C22 179.5(2) . . . . ?
C17 C22 C24 C23 -122.6(2) . . . . ?
C17 C22 C24 C25 59.0(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C22 C24 C25 C26 178.5(2) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C24 C25 C26 C29 -178.8(2) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C29 C26 C27 C28 179.5(2) . . . . ?
C26 C27 C28 C23 -1.3(3) . . . . ?
C26 C27 C28 C33 179.1(2) . . . . ?
O3 C23 C28 C27 -174.34(19) . . . . ?
C24 C23 C28 C27 2.8(3) . . . . ?
O3 C23 C28 C33 5.3(3) . . . . ?
C24 C23 C28 C33 -177.58(19) . . . . ?
C25 C26 C29 C32 113.4(3) . . . . ?
C27 C26 C29 C32 -66.7(3) . . . . ?
C25 C26 C29 C31 -124.7(3) . . . . ?
C27 C26 C29 C31 55.1(3) . . . . ?
C25 C26 C29 C30 -8.9(3) . . . . ?
C27 C26 C29 C30 170.9(2) . . . . ?
C27 C28 C33 C35 97.6(3) . . . . ?
C23 C28 C33 C35 -82.0(2) . . . . ?
Ti3 O4 C34 C35 -64.9(3) . . . . ?
Ti4 O4 C34 C35 108.8(2) . . . . ?
Ti3 O4 C34 C39 116.2(2) . . . . ?
Ti4 O4 C34 C39 -70.1(2) . . . . ?
O4 C34 C35 C36 -178.48(19) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
O4 C34 C35 C33 3.3(3) . . . . ?
C39 C34 C35 C33 -177.8(2) . . . . ?
C28 C33 C35 C36 -77.0(3) . . . . ?
C28 C33 C35 C34 101.3(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C33 C35 C36 C37 177.8(2) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C35 C36 C37 C40 -178.0(2) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C40 C37 C38 C39 178.1(2) . . . . ?
C37 C38 C39 C34 0.3(3) . . . . ?
C37 C38 C39 C44 -176.0(2) . . . . ?
O4 C34 C39 C38 178.63(19) . . . . ?
C35 C34 C39 C38 -0.3(3) . . . . ?
O4 C34 C39 C44 -5.3(3) . . . . ?
C35 C34 C39 C44 175.8(2) . . . . ?
C38 C37 C40 C41X -172.5(7) . . . . ?
C36 C37 C40 C41X 5.9(8) . . . . ?
C38 C37 C40 C43 -10.1(5) . . . . ?
C36 C37 C40 C43 168.3(4) . . . . ?
C38 C37 C40 C42 113.9(3) . . . . ?
C36 C37 C40 C42 -67.6(3) . . . . ?
C38 C37 C40 C41 -130.9(3) . . . . ?
C36 C37 C40 C41 47.6(4) . . . . ?
C38 C37 C40 C43X -46.9(6) . . . . ?
C36 C37 C40 C43X 131.5(6) . . . . ?
C38 C37 C40 C42X 63.7(6) . . . . ?
C36 C37 C40 C42X -117.8(6) . . . . ?
C38 C39 C44 C46 -84.9(2) . . . . ?
C34 C39 C44 C46 99.0(2) . . . . ?
Ti4 O5 C45 C50 83.6(2) . . . . ?
Ti4 O5 C45 C46 -91.4(2) . . . . ?
O5 C45 C46 C47 173.3(2) . . . . ?
C50 C45 C46 C47 -1.5(3) . . . . ?
O5 C45 C46 C44 0.4(3) . . . . ?
C50 C45 C46 C44 -174.4(2) . . . . ?
C39 C44 C46 C47 139.0(2) . . . . ?
C39 C44 C46 C45 -48.4(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C44 C46 C47 C48 172.8(2) . . . . ?
C46 C47 C48 C49 1.6(4) . . . . ?
C46 C47 C48 C51 -176.3(3) . . . . ?
C47 C48 C49 C50 -1.8(4) . . . . ?
C51 C48 C49 C50 176.1(3) . . . . ?
C48 C49 C50 C45 0.4(4) . . . . ?
C48 C49 C50 C55 -177.1(2) . . . . ?
O5 C45 C50 C49 -173.5(2) . . . . ?
C46 C45 C50 C49 1.3(3) . . . . ?
O5 C45 C50 C55 4.1(3) . . . . ?
C46 C45 C50 C55 178.9(2) . . . . ?
C49 C48 C51 C52X -133.1(5) . . . . ?
C47 C48 C51 C52X 44.8(6) . . . . ?
C49 C48 C51 C53 42.9(6) . . . . ?
C47 C48 C51 C53 -139.3(5) . . . . ?
C49 C48 C51 C54X 13.0(6) . . . . ?
C47 C48 C51 C54X -169.2(5) . . . . ?
C49 C48 C51 C52 -167.6(5) . . . . ?
C47 C48 C51 C52 10.2(6) . . . . ?
C49 C48 C51 C54 -65.2(4) . . . . ?
C47 C48 C51 C54 112.6(3) . . . . ?
C49 C48 C51 C53X 116.4(3) . . . . ?
C47 C48 C51 C53X -65.7(4) . . . . ?
C49 C50 C55 C57 76.2(3) . . . . ?
C45 C50 C55 C57 -101.3(2) . . . . ?
Ti4 O6 C56 C57 -36.0(5) . . . . ?
Ti4 O6 C56 C61 145.8(3) . . . . ?
O6 C56 C57 C58 -177.4(2) . . . . ?
C61 C56 C57 C58 0.7(3) . . . . ?
O6 C56 C57 C55 2.0(3) . . . . ?
C61 C56 C57 C55 -179.9(2) . . . . ?
C50 C55 C57 C58 -104.3(3) . . . . ?
C50 C55 C57 C56 76.3(3) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C55 C57 C58 C59 -179.4(2) . . . . ?
C57 C58 C59 C60 -0.8(4) . . . . ?
C57 C58 C59 C62 179.9(3) . . . . ?
C58 C59 C60 C61 1.0(4) . . . . ?
C62 C59 C60 C61 -179.7(3) . . . . ?
C59 C60 C61 C56 -0.3(4) . . . . ?
C59 C60 C61 C66 179.0(2) . . . . ?
O6 C56 C61 C60 177.6(2) . . . . ?
C57 C56 C61 C60 -0.6(3) . . . . ?
O6 C56 C61 C66 -1.7(3) . . . . ?
C57 C56 C61 C66 -179.8(2) . . . . ?
C58 C59 C62 C64 -2.0(5) . . . . ?
C60 C59 C62 C64 178.7(3) . . . . ?
C58 C59 C62 C65 -121.2(3) . . . . ?
C60 C59 C62 C65 59.5(4) . . . . ?
C58 C59 C62 C63 119.0(3) . . . . ?
C60 C59 C62 C63 -60.3(4) . . . . ?
C60 C61 C66 C68 -97.5(3) . . . . ?
C56 C61 C66 C68 81.7(3) . . . . ?
Ti2 O7 C67 C68 156.8(5) . . . . ?
Ti2 O7 C67 C72 -25.2(7) . . . . ?
O7 C67 C68 C69 177.09(19) . . . . ?
C72 C67 C68 C69 -0.7(3) . . . . ?
O7 C67 C68 C66 -0.2(3) . . . . ?
C72 C67 C68 C66 -178.0(2) . . . . ?
C61 C66 C68 C67 -125.2(2) . . . . ?
C61 C66 C68 C69 57.6(3) . . . . ?
C67 C68 C69 C70 0.4(3) . . . . ?
C66 C68 C69 C70 177.7(2) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C68 C69 C70 C73 -175.2(2) . . . . ?
C69 C70 C71 C72 -0.6(3) . . . . ?
C73 C70 C71 C72 174.9(2) . . . . ?
C70 C71 C72 C67 0.3(3) . . . . ?
C70 C71 C72 C77 -177.1(2) . . . . ?
O7 C67 C72 C71 -177.46(19) . . . . ?
C68 C67 C72 C71 0.4(3) . . . . ?
O7 C67 C72 C77 0.0(3) . . . . ?
C68 C67 C72 C77 177.9(2) . . . . ?
C69 C70 C73 C75 -144.5(3) . . . . ?
C71 C70 C73 C75 40.2(3) . . . . ?
C69 C70 C73 C76 96.2(3) . . . . ?
C71 C70 C73 C76 -79.1(3) . . . . ?
C69 C70 C73 C74 -23.3(3) . . . . ?
C71 C70 C73 C74 161.4(3) . . . . ?
C71 C72 C77 C79 102.2(2) . . . . ?
C67 C72 C77 C79 -75.1(2) . . . . ?
Ti2 O8 C78 C79 -67.4(3) . . . . ?
Ti1 O8 C78 C79 108.0(2) . . . . ?
Ti2 O8 C78 C83 114.2(2) . . . . ?
Ti1 O8 C78 C83 -70.4(2) . . . . ?
O8 C78 C79 C80 179.98(19) . . . . ?
C83 C78 C79 C80 -1.6(3) . . . . ?
O8 C78 C79 C77 -0.6(3) . . . . ?
C83 C78 C79 C77 177.8(2) . . . . ?
C72 C77 C79 C78 105.7(2) . . . . ?
C72 C77 C79 C80 -74.9(2) . . . . ?
C78 C79 C80 C81 2.4(3) . . . . ?
C77 C79 C80 C81 -177.0(2) . . . . ?
C79 C80 C81 C82 -1.5(3) . . . . ?
C79 C80 C81 C84 179.3(2) . . . . ?
C80 C81 C82 C83 -0.3(3) . . . . ?
C84 C81 C82 C83 178.9(2) . . . . ?
C81 C82 C83 C78 1.0(3) . . . . ?
C81 C82 C83 C88 -176.5(2) . . . . ?
C79 C78 C83 C82 0.0(3) . . . . ?
O8 C78 C83 C82 178.39(19) . . . . ?
C79 C78 C83 C88 177.4(2) . . . . ?
O8 C78 C83 C88 -4.2(3) . . . . ?
C80 C81 C84 C86 -3.7(4) . . . . ?
C82 C81 C84 C86 177.2(3) . . . . ?
C80 C81 C84 C85 118.6(3) . . . . ?
C82 C81 C84 C85 -60.5(3) . . . . ?
C80 C81 C84 C87 -124.8(3) . . . . ?
C82 C81 C84 C87 56.1(3) . . . . ?
C82 C83 C88 C2 -83.8(3) . . . . ?
C78 C83 C88 C2 98.8(2) . . . . ?
C3 C2 C88 C83 135.7(2) . . . . ?
C1 C2 C88 C83 -50.3(3) . . . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.069


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1973133'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H110 Cl4 N2 O10 Ti4, 1.5(C2 H3 N)'
_chemical_formula_sum            'C95 H114.50 Cl4 N3.50 O10 Ti4'
_chemical_formula_weight         1798.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.7623(3)
_cell_length_b                   19.3331(3)
_cell_length_c                   26.9512(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9776.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33046
_cell_measurement_theta_min      2.8520
_cell_measurement_theta_max      69.9290

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             3780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.125
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_detector                 'hybrid pixel detector'
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            94785
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.279
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17801
_reflns_number_gt                15039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1117P)²+11.1740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5884 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17801
_refine_ls_number_parameters     1175
_refine_ls_number_restraints     546
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.65113(7) 0.84269(6) 0.38229(4) 0.0351(3) Uani 1 1 d . . . . .
Ti2 Ti 0.69772(7) 0.69130(6) 0.42161(4) 0.0331(3) Uani 1 1 d . . . . .
Ti3 Ti 0.68945(7) 0.78938(6) 0.50851(4) 0.0358(3) Uani 1 1 d . . . . .
Ti4 Ti 0.62799(7) 0.64134(7) 0.54405(4) 0.0378(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53555(11) 0.82005(10) 0.40602(7) 0.0510(5) Uani 1 1 d . . . . .
Cl2 Cl 0.81472(10) 0.67306(10) 0.41200(7) 0.0490(4) Uani 1 1 d . . . . .
Cl3 Cl 0.80224(12) 0.79954(11) 0.53310(7) 0.0556(5) Uani 1 1 d . . . . .
Cl4 Cl 0.51602(11) 0.65957(11) 0.51272(7) 0.0503(4) Uani 1 1 d . . . . .
O1 O 0.6492(3) 0.9321(2) 0.39884(17) 0.0435(12) Uani 1 1 d . . . . .
O2 O 0.6434(3) 0.8522(2) 0.31584(16) 0.0369(10) Uani 1 1 d . . . . .
O3 O 0.6621(3) 0.7331(2) 0.36130(15) 0.0346(10) Uani 1 1 d . . . . .
O4 O 0.6610(3) 0.6079(2) 0.40961(15) 0.0380(11) Uani 1 1 d . . . . .
O5 O 0.6325(3) 0.5506(2) 0.52994(16) 0.0399(11) Uani 1 1 d . . . . .
O6 O 0.6126(3) 0.6324(3) 0.60995(16) 0.0410(11) Uani 1 1 d . . . . .
O7 O 0.6384(3) 0.7492(2) 0.56407(16) 0.0395(11) Uani 1 1 d . . . . .
O8 O 0.6516(3) 0.8729(3) 0.51593(16) 0.0416(11) Uani 1 1 d . . . . .
O9 O 0.6924(3) 0.7914(2) 0.43880(15) 0.0371(10) Uani 1 1 d . . . . .
O10 O 0.6781(3) 0.6903(2) 0.48941(17) 0.0421(11) Uani 1 1 d . . . . .
C1 C 0.6704(4) 0.9999(4) 0.3901(2) 0.0417(17) Uani 1 1 d . . . . .
C2 C 0.6972(4) 1.0372(4) 0.4305(2) 0.0390(15) Uani 1 1 d . . . . .
C3 C 0.7235(4) 1.1021(4) 0.4217(3) 0.0439(17) Uani 1 1 d . . . . .
H3 H 0.742444 1.127763 0.448681 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7234(4) 1.1322(4) 0.3742(3) 0.0440(17) Uani 1 1 d . . . . .
C5 C 0.6915(5) 1.0950(4) 0.3366(3) 0.0470(18) Uani 1 1 d . . . . .
H5 H 0.688707 1.115498 0.304621 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6634(4) 1.0293(4) 0.3430(3) 0.0432(17) Uani 1 1 d . . . . .
C7 C 0.7556(5) 1.2038(4) 0.3657(3) 0.058(2) Uani 1 1 d D . . . .
C8 C 0.7071(8) 1.2580(5) 0.3874(5) 0.095(4) Uani 1 1 d D . . . .
H8A H 0.728846 1.303790 0.383280 0.143 Uiso 1 1 calc R U . . .
H8B H 0.699984 1.248744 0.422815 0.143 Uiso 1 1 calc R U . . .
H8C H 0.661074 1.256899 0.370299 0.143 Uiso 1 1 calc R U . . .
C9 C 0.8304(7) 1.2092(7) 0.3925(4) 0.095(4) Uani 1 1 d D . . . .
H9A H 0.865107 1.180134 0.375049 0.142 Uiso 1 1 calc R U . . .
H9B H 0.825823 1.193425 0.426886 0.142 Uiso 1 1 calc R U . . .
H9C H 0.846635 1.257379 0.392083 0.142 Uiso 1 1 calc R U . . .
C10 C 0.7701(6) 1.2185(5) 0.3120(3) 0.062(2) Uani 1 1 d D . . . .
H10A H 0.724871 1.223420 0.294172 0.093 Uiso 1 1 calc R U . . .
H10B H 0.797480 1.180254 0.297635 0.093 Uiso 1 1 calc R U . . .
H10C H 0.797527 1.261479 0.309078 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6266(5) 0.9941(4) 0.3000(3) 0.0471(18) Uani 1 1 d . . . . .
H11A H 0.604724 1.029749 0.278507 0.057 Uiso 1 1 calc R U . . .
H11B H 0.587869 0.964406 0.312990 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6848(4) 0.8803(3) 0.2789(2) 0.0382(16) Uani 1 1 d . . . . .
C13 C 0.6773(5) 0.9500(4) 0.2690(2) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.7216(6) 0.9784(4) 0.2332(3) 0.064(3) Uani 1 1 d . . . . .
H14 H 0.716473 1.026091 0.225338 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7734(6) 0.9399(4) 0.2081(3) 0.063(3) Uani 1 1 d D . . . .
C16 C 0.7777(5) 0.8693(4) 0.2203(3) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.812226 0.841449 0.203918 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7334(4) 0.8385(4) 0.2554(2) 0.0396(16) Uani 1 1 d . . . . .
C18 C 0.8124(7) 0.9772(6) 0.1658(4) 0.053(3) Uani 0.671(16) 1 d D U P A 1
C19 C 0.8332(15) 1.0505(8) 0.1808(11) 0.061(5) Uani 0.671(16) 1 d D U P A 1
H19A H 0.790004 1.077822 0.186626 0.092 Uiso 0.671(16) 1 calc R U P A 1
H19B H 0.861729 1.048926 0.211183 0.092 Uiso 0.671(16) 1 calc R U P A 1
H19C H 0.861108 1.071789 0.154115 0.092 Uiso 0.671(16) 1 calc R U P A 1
C20 C 0.7698(9) 0.9800(9) 0.1168(4) 0.085(5) Uani 0.671(16) 1 d D U P A 1
H20A H 0.756270 0.933035 0.106934 0.128 Uiso 0.671(16) 1 calc R U P A 1
H20B H 0.726755 1.007959 0.121599 0.128 Uiso 0.671(16) 1 calc R U P A 1
H20C H 0.799298 1.000868 0.090783 0.128 Uiso 0.671(16) 1 calc R U P A 1
C21 C 0.8812(8) 0.9370(7) 0.1571(7) 0.079(5) Uani 0.671(16) 1 d D U P A 1
H21A H 0.869649 0.889433 0.147369 0.118 Uiso 0.671(16) 1 calc R U P A 1
H21B H 0.908701 0.959242 0.130663 0.118 Uiso 0.671(16) 1 calc R U P A 1
H21C H 0.909321 0.936379 0.187730 0.118 Uiso 0.671(16) 1 calc R U P A 1
C18X C 0.8446(14) 0.9661(15) 0.1798(9) 0.067(6) Uani 0.329(16) 1 d D U P A 2
C19X C 0.829(4) 1.0421(17) 0.171(2) 0.084(10) Uani 0.329(16) 1 d D U P A 2
H19D H 0.780928 1.047126 0.157143 0.125 Uiso 0.329(16) 1 calc R U P A 2
H19E H 0.831090 1.066887 0.203029 0.125 Uiso 0.329(16) 1 calc R U P A 2
H19F H 0.863973 1.061524 0.148375 0.125 Uiso 0.329(16) 1 calc R U P A 2
C20X C 0.844(2) 0.9316(18) 0.1276(10) 0.094(9) Uani 0.329(16) 1 d D U P A 2
H20D H 0.854001 0.882049 0.130938 0.140 Uiso 0.329(16) 1 calc R U P A 2
H20E H 0.797051 0.937897 0.112256 0.140 Uiso 0.329(16) 1 calc R U P A 2
H20F H 0.880513 0.953057 0.106635 0.140 Uiso 0.329(16) 1 calc R U P A 2
C21X C 0.9189(15) 0.9571(19) 0.2019(11) 0.086(8) Uani 0.329(16) 1 d D U P A 2
H21D H 0.928403 0.907840 0.207180 0.129 Uiso 0.329(16) 1 calc R U P A 2
H21E H 0.954437 0.976230 0.179061 0.129 Uiso 0.329(16) 1 calc R U P A 2
H21F H 0.921553 0.981593 0.233715 0.129 Uiso 0.329(16) 1 calc R U P A 2
C22 C 0.7426(4) 0.7634(4) 0.2711(2) 0.0384(15) Uani 1 1 d . . . . .
H22A H 0.776270 0.740902 0.247892 0.046 Uiso 1 1 calc R U . . .
H22B H 0.764813 0.762670 0.304459 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6383(4) 0.7044(4) 0.3167(2) 0.0368(15) Uani 1 1 d . . . . .
C24 C 0.6755(4) 0.7210(4) 0.2729(2) 0.0366(15) Uani 1 1 d . . . . .
C25 C 0.6501(4) 0.6929(4) 0.2288(2) 0.0412(16) Uani 1 1 d . . . . .
H25 H 0.674155 0.704379 0.198911 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5920(5) 0.6491(4) 0.2260(3) 0.0488(19) Uani 1 1 d . . . . .
C27 C 0.5568(4) 0.6349(4) 0.2710(3) 0.0465(18) Uani 1 1 d . . . . .
H27 H 0.516443 0.605243 0.270583 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5790(4) 0.6625(4) 0.3160(3) 0.0402(16) Uani 1 1 d . . . . .
C29 C 0.5652(6) 0.6156(5) 0.1771(3) 0.064(3) Uani 1 1 d . . . . .
C30 C 0.5635(6) 0.5362(6) 0.1827(3) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.529664 0.523466 0.208794 0.110 Uiso 1 1 calc R U . . .
H30B H 0.611160 0.519496 0.191504 0.110 Uiso 1 1 calc R U . . .
H30C H 0.548665 0.515292 0.151205 0.110 Uiso 1 1 calc R U . . .
C31 C 0.4917(6) 0.6438(6) 0.1654(4) 0.077(3) Uani 1 1 d . . . . .
H31A H 0.475486 0.625273 0.133526 0.116 Uiso 1 1 calc R U . . .
H31B H 0.493813 0.694413 0.163579 0.116 Uiso 1 1 calc R U . . .
H31C H 0.458340 0.630056 0.191592 0.116 Uiso 1 1 calc R U . . .
C32 C 0.6169(7) 0.6329(7) 0.1338(3) 0.085(4) Uani 1 1 d . . . . .
H32A H 0.665859 0.622214 0.143735 0.128 Uiso 1 1 calc R U . . .
H32B H 0.613148 0.682217 0.125661 0.128 Uiso 1 1 calc R U . . .
H32C H 0.604109 0.605317 0.104608 0.128 Uiso 1 1 calc R U . . .
C33 C 0.5356(4) 0.6430(4) 0.3613(3) 0.0426(17) Uani 1 1 d . . . . .
H33A H 0.484343 0.647722 0.353353 0.051 Uiso 1 1 calc R U . . .
H33B H 0.546719 0.675642 0.388494 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6132(4) 0.5568(4) 0.4043(2) 0.0394(16) Uani 1 1 d . . . . .
C35 C 0.5498(4) 0.5697(4) 0.3791(3) 0.0446(17) Uani 1 1 d . . . . .
C36 C 0.5031(5) 0.5160(5) 0.3718(3) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.459639 0.524594 0.354740 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5175(6) 0.4485(5) 0.3888(4) 0.074(3) Uani 1 1 d . . . . .
C38 C 0.5785(5) 0.4387(5) 0.4158(3) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.587375 0.394309 0.429619 0.069 Uiso 1 1 calc R U . . .
C39 C 0.6276(5) 0.4908(4) 0.4239(2) 0.0440(17) Uani 1 1 d . . . . .
C40 C 0.4700(7) 0.3849(7) 0.3742(4) 0.102(5) Uani 1 1 d D . . . .
C41 C 0.4895(10) 0.3607(10) 0.3198(5) 0.162(9) Uani 1 1 d D . . . .
H41A H 0.467827 0.315431 0.313369 0.243 Uiso 1 1 calc R U . . .
H41B H 0.541376 0.357107 0.316614 0.243 Uiso 1 1 calc R U . . .
H41C H 0.471337 0.394453 0.295857 0.243 Uiso 1 1 calc R U . . .
C42 C 0.3929(7) 0.4057(7) 0.3738(6) 0.118(6) Uani 1 1 d D . . . .
H42A H 0.363061 0.364537 0.369347 0.177 Uiso 1 1 calc R U . . .
H42B H 0.384370 0.438063 0.346456 0.177 Uiso 1 1 calc R U . . .
H42C H 0.380862 0.428056 0.405349 0.177 Uiso 1 1 calc R U . . .
C43 C 0.4797(7) 0.3256(6) 0.4108(5) 0.100(4) Uani 1 1 d D . . . .
H43A H 0.470277 0.342161 0.444524 0.151 Uiso 1 1 calc R U . . .
H43B H 0.528684 0.308279 0.408720 0.151 Uiso 1 1 calc R U . . .
H43C H 0.446383 0.288257 0.402643 0.151 Uiso 1 1 calc R U . . .
C44 C 0.6952(5) 0.4764(4) 0.4524(2) 0.0440(17) Uani 1 1 d . . . . .
H44A H 0.721834 0.520219 0.456670 0.053 Uiso 1 1 calc R U . . .
H44B H 0.725472 0.444535 0.432814 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6507(4) 0.4836(4) 0.5404(2) 0.0403(16) Uani 1 1 d . . . . .
C46 C 0.6816(4) 0.4449(4) 0.5028(2) 0.0401(16) Uani 1 1 d . . . . .
C47 C 0.6996(5) 0.3761(4) 0.5118(3) 0.0448(17) Uani 1 1 d . . . . .
H47 H 0.720752 0.349697 0.485984 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6877(5) 0.3451(4) 0.5575(3) 0.0471(18) Uani 1 1 d . . . . .
C49 C 0.6557(5) 0.3847(4) 0.5937(3) 0.0491(19) Uani 1 1 d . . . . .
H49 H 0.647199 0.363987 0.625131 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6346(4) 0.4545(4) 0.5869(2) 0.0432(17) Uani 1 1 d . . . . .
C51 C 0.7069(5) 0.2684(4) 0.5653(3) 0.051(2) Uani 1 1 d . . . . .
C52 C 0.6490(6) 0.2252(5) 0.5414(3) 0.069(3) Uani 1 1 d . . . . .
H52A H 0.642522 0.239821 0.506902 0.104 Uiso 1 1 calc R U . . .
H52B H 0.604282 0.231442 0.559638 0.104 Uiso 1 1 calc R U . . .
H52C H 0.662792 0.176297 0.542261 0.104 Uiso 1 1 calc R U . . .
C53 C 0.7100(6) 0.2499(5) 0.6200(3) 0.061(2) Uani 1 1 d . . . . .
H53A H 0.662008 0.252171 0.634254 0.091 Uiso 1 1 calc R U . . .
H53B H 0.741162 0.282708 0.637343 0.091 Uiso 1 1 calc R U . . .
H53C H 0.728955 0.202972 0.623851 0.091 Uiso 1 1 calc R U . . .
C54 C 0.7782(6) 0.2504(4) 0.5424(3) 0.060(2) Uani 1 1 d . . . . .
H54A H 0.790058 0.202147 0.550081 0.090 Uiso 1 1 calc R U . . .
H54B H 0.815104 0.280837 0.556045 0.090 Uiso 1 1 calc R U . . .
H54C H 0.775727 0.256419 0.506370 0.090 Uiso 1 1 calc R U . . .
C55 C 0.5970(5) 0.4915(4) 0.6282(3) 0.0474(19) Uani 1 1 d . . . . .
H55A H 0.573210 0.456472 0.649307 0.057 Uiso 1 1 calc R U . . .
H55B H 0.559205 0.520769 0.613511 0.057 Uiso 1 1 calc R U . . .
C56 C 0.6485(4) 0.6074(4) 0.6499(2) 0.0392(16) Uani 1 1 d . . . . .
C57 C 0.6430(4) 0.5367(4) 0.6613(2) 0.0422(17) Uani 1 1 d . . . . .
C58 C 0.6799(4) 0.5133(4) 0.7021(2) 0.0408(16) Uani 1 1 d . . . . .
H58 H 0.677848 0.465363 0.709820 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7197(4) 0.5559(4) 0.7325(2) 0.0386(16) Uani 1 1 d . . . . .
C60 C 0.7253(4) 0.6258(4) 0.7191(2) 0.0398(16) Uani 1 1 d . . . . .
H60 H 0.753209 0.655972 0.738918 0.048 Uiso 1 1 calc R U . . .
C61 C 0.6910(4) 0.6518(4) 0.6774(2) 0.0377(15) Uani 1 1 d . . . . .
C62 C 0.7538(5) 0.5306(4) 0.7813(3) 0.0440(17) Uani 1 1 d . . . . .
C63 C 0.7590(6) 0.4514(4) 0.7836(3) 0.062(2) Uani 1 1 d . . . . .
H63A H 0.711250 0.431298 0.780602 0.092 Uiso 1 1 calc R U . . .
H63B H 0.780113 0.437493 0.815357 0.092 Uiso 1 1 calc R U . . .
H63C H 0.789016 0.434752 0.756335 0.092 Uiso 1 1 calc R U . . .
C64 C 0.7027(5) 0.5548(5) 0.8238(3) 0.057(2) Uani 1 1 d . . . . .
H64A H 0.698993 0.605389 0.823446 0.086 Uiso 1 1 calc R U . . .
H64B H 0.721668 0.539685 0.855931 0.086 Uiso 1 1 calc R U . . .
H64C H 0.655356 0.534565 0.818765 0.086 Uiso 1 1 calc R U . . .
C65 C 0.8271(5) 0.5619(5) 0.7896(3) 0.061(2) Uani 1 1 d . . . . .
H65A H 0.858975 0.547850 0.762557 0.091 Uiso 1 1 calc R U . . .
H65B H 0.846427 0.545515 0.821266 0.091 Uiso 1 1 calc R U . . .
H65C H 0.823335 0.612419 0.790216 0.091 Uiso 1 1 calc R U . . .
C66 C 0.6999(4) 0.7264(3) 0.6611(2) 0.0378(15) Uani 1 1 d . . . . .
H66A H 0.728046 0.751207 0.686632 0.045 Uiso 1 1 calc R U . . .
H66B H 0.727732 0.727180 0.629920 0.045 Uiso 1 1 calc R U . . .
C67 C 0.6043(4) 0.7782(4) 0.6048(2) 0.0368(15) Uani 1 1 d . . . . .
C68 C 0.6313(4) 0.7648(4) 0.6530(2) 0.0375(15) Uani 1 1 d . . . . .
C69 C 0.5919(4) 0.7880(4) 0.6933(3) 0.0428(17) Uani 1 1 d . . . . .
H69 H 0.609106 0.778212 0.725675 0.051 Uiso 1 1 calc R U . . .
C70 C 0.5295(4) 0.8240(5) 0.6888(3) 0.0475(19) Uani 1 1 d . . . . .
C71 C 0.5057(4) 0.8380(4) 0.6408(3) 0.0462(18) Uani 1 1 d . . . . .
H71 H 0.462496 0.862959 0.636609 0.055 Uiso 1 1 calc R U . . .
C72 C 0.5426(4) 0.8170(4) 0.5990(2) 0.0402(16) Uani 1 1 d . . . . .
C73 C 0.4852(5) 0.8506(6) 0.7334(3) 0.067(2) Uani 1 1 d D U . . .
C74 C 0.4147(6) 0.8194(9) 0.7345(5) 0.068(4) Uani 0.746(16) 1 d D U P B 1
H74A H 0.391835 0.825003 0.702079 0.102 Uiso 0.746(16) 1 calc R U P B 1
H74B H 0.418976 0.770077 0.742284 0.102 Uiso 0.746(16) 1 calc R U P B 1
H74C H 0.385747 0.842199 0.760008 0.102 Uiso 0.746(16) 1 calc R U P B 1
C75 C 0.5267(11) 0.8453(9) 0.7821(6) 0.057(3) Uani 0.746(16) 1 d D U P B 1
H75A H 0.573380 0.867395 0.778269 0.086 Uiso 0.746(16) 1 calc R U P B 1
H75B H 0.500029 0.868602 0.808561 0.086 Uiso 0.746(16) 1 calc R U P B 1
H75C H 0.533258 0.796480 0.790837 0.086 Uiso 0.746(16) 1 calc R U P B 1
C76 C 0.4732(8) 0.9311(7) 0.7274(4) 0.070(3) Uani 0.746(16) 1 d D U P B 1
H76A H 0.519402 0.954660 0.726422 0.105 Uiso 0.746(16) 1 calc R U P B 1
H76B H 0.447231 0.940188 0.696526 0.105 Uiso 0.746(16) 1 calc R U P B 1
H76C H 0.445392 0.948409 0.755597 0.105 Uiso 0.746(16) 1 calc R U P B 1
C74X C 0.4125(12) 0.8720(18) 0.7254(11) 0.049(6) Uani 0.254(16) 1 d D U P B 2
H74D H 0.394467 0.850979 0.694828 0.074 Uiso 0.254(16) 1 calc R U P B 2
H74E H 0.383159 0.857060 0.753521 0.074 Uiso 0.254(16) 1 calc R U P B 2
H74F H 0.410581 0.922486 0.722557 0.074 Uiso 0.254(16) 1 calc R U P B 2
C75X C 0.4674(19) 0.7696(14) 0.7541(11) 0.072(7) Uani 0.254(16) 1 d D U P B 2
H75D H 0.512231 0.745822 0.761817 0.108 Uiso 0.254(16) 1 calc R U P B 2
H75E H 0.438068 0.772313 0.784159 0.108 Uiso 0.254(16) 1 calc R U P B 2
H75F H 0.441686 0.743796 0.728472 0.108 Uiso 0.254(16) 1 calc R U P B 2
C76X C 0.531(3) 0.871(2) 0.7755(17) 0.067(10) Uani 0.254(16) 1 d D U P B 2
H76D H 0.577541 0.849853 0.772180 0.100 Uiso 0.254(16) 1 calc R U P B 2
H76E H 0.535769 0.921864 0.775613 0.100 Uiso 0.254(16) 1 calc R U P B 2
H76F H 0.508346 0.856438 0.806576 0.100 Uiso 0.254(16) 1 calc R U P B 2
C77 C 0.5133(4) 0.8370(4) 0.5481(2) 0.0417(16) Uani 1 1 d . . . . .
H77A H 0.532053 0.804483 0.522868 0.050 Uiso 1 1 calc R U . . .
H77B H 0.460711 0.832633 0.548427 0.050 Uiso 1 1 calc R U . . .
C78 C 0.6033(4) 0.9238(4) 0.5168(2) 0.0397(16) Uani 1 1 d . . . . .
C79 C 0.5333(4) 0.9100(4) 0.5337(2) 0.0423(17) Uani 1 1 d . . . . .
C80 C 0.4858(5) 0.9631(5) 0.5364(3) 0.053(2) Uani 1 1 d . . . . .
H80 H 0.439138 0.954075 0.548386 0.063 Uiso 1 1 calc R U . . .
C81 C 0.5034(5) 1.0309(5) 0.5220(3) 0.0498(19) Uani 1 1 d . . . . .
C82 C 0.5710(4) 1.0425(4) 0.5040(2) 0.0421(16) Uani 1 1 d . . . . .
H82 H 0.583254 1.087713 0.493096 0.050 Uiso 1 1 calc R U . . .
C83 C 0.6222(4) 0.9905(4) 0.5010(2) 0.0400(16) Uani 1 1 d . . . . .
C84 C 0.4483(6) 1.0885(6) 0.5280(4) 0.076(3) Uani 1 1 d D U . . .
C85 C 0.4553(18) 1.1134(15) 0.5838(5) 0.112(8) Uani 0.64(4) 1 d D U P C 1
H85A H 0.504961 1.125721 0.590728 0.167 Uiso 0.64(4) 1 calc R U P C 1
H85B H 0.424822 1.153969 0.589071 0.167 Uiso 0.64(4) 1 calc R U P C 1
H85C H 0.440346 1.076106 0.606082 0.167 Uiso 0.64(4) 1 calc R U P C 1
C86 C 0.3714(9) 1.0697(12) 0.5178(13) 0.105(7) Uani 0.64(4) 1 d D U P C 1
H86A H 0.341180 1.110440 0.522909 0.158 Uiso 0.64(4) 1 calc R U P C 1
H86B H 0.366659 1.053677 0.483497 0.158 Uiso 0.64(4) 1 calc R U P C 1
H86C H 0.356485 1.032795 0.540518 0.158 Uiso 0.64(4) 1 calc R U P C 1
C87 C 0.4695(15) 1.1528(10) 0.4973(9) 0.050(5) Uani 0.64(4) 1 d D U P C 1
H87A H 0.519316 1.164649 0.504107 0.076 Uiso 0.64(4) 1 calc R U P C 1
H87B H 0.463709 1.142752 0.461911 0.076 Uiso 0.64(4) 1 calc R U P C 1
H87C H 0.438815 1.191807 0.506490 0.076 Uiso 0.64(4) 1 calc R U P C 1
C85X C 0.411(2) 1.087(2) 0.5776(11) 0.095(10) Uani 0.36(4) 1 d D U P C 2
H85D H 0.401884 1.039018 0.587212 0.143 Uiso 0.36(4) 1 calc R U P C 2
H85E H 0.441725 1.108977 0.602641 0.143 Uiso 0.36(4) 1 calc R U P C 2
H85F H 0.366077 1.112293 0.575314 0.143 Uiso 0.36(4) 1 calc R U P C 2
C86X C 0.3858(14) 1.0587(16) 0.4916(13) 0.070(7) Uani 0.36(4) 1 d D U P C 2
H86D H 0.403525 1.057016 0.457378 0.106 Uiso 0.36(4) 1 calc R U P C 2
H86E H 0.372214 1.012092 0.502236 0.106 Uiso 0.36(4) 1 calc R U P C 2
H86F H 0.344140 1.089233 0.493192 0.106 Uiso 0.36(4) 1 calc R U P C 2
C87X C 0.466(3) 1.1593(17) 0.5081(15) 0.065(9) Uani 0.36(4) 1 d D U P C 2
H87D H 0.490201 1.154608 0.475946 0.097 Uiso 0.36(4) 1 calc R U P C 2
H87E H 0.422584 1.186274 0.504125 0.097 Uiso 0.36(4) 1 calc R U P C 2
H87F H 0.498232 1.182958 0.531453 0.097 Uiso 0.36(4) 1 calc R U P C 2
C88 C 0.6969(4) 1.0052(4) 0.4817(2) 0.0399(15) Uani 1 1 d . . . . .
H88A H 0.721420 1.036822 0.505044 0.048 Uiso 1 1 calc R U . . .
H88B H 0.724196 0.961344 0.480817 0.048 Uiso 1 1 calc R U . . .
N1 N 0.7661(4) 0.8569(3) 0.3707(2) 0.0451(14) Uani 1 1 d . U . . .
C89 C 0.8305(7) 0.8509(7) 0.3726(5) 0.086(3) Uani 1 1 d . U . . .
C90 C 0.9093(8) 0.8460(11) 0.3699(9) 0.154(7) Uani 1 1 d . U . . .
H90A H 0.924314 0.799140 0.379016 0.231 Uiso 1 1 calc R U . . .
H90B H 0.930637 0.879406 0.392845 0.231 Uiso 1 1 calc R U . . .
H90C H 0.925010 0.856178 0.335987 0.231 Uiso 1 1 calc R U . . .
N2 N 0.7430(3) 0.6268(3) 0.5644(2) 0.0410(13) Uani 1 1 d . U . . .
C91 C 0.8017(5) 0.6180(5) 0.5679(3) 0.060(2) Uani 1 1 d . U . . .
C92 C 0.8779(7) 0.6117(10) 0.5716(8) 0.132(6) Uani 1 1 d . U . . .
H92A H 0.900341 0.635823 0.543683 0.198 Uiso 1 1 calc R U . . .
H92B H 0.891200 0.562654 0.570711 0.198 Uiso 1 1 calc R U . . .
H92C H 0.894186 0.632197 0.602850 0.198 Uiso 1 1 calc R U . . .
N3 N 0.6363(9) 0.1684(10) 0.2159(6) 0.145(6) Uani 1 1 d D U . . .
C93 C 0.6098(11) 0.2190(11) 0.2125(6) 0.129(6) Uani 1 1 d D U . . .
C94 C 0.5638(12) 0.2811(9) 0.2124(7) 0.156(7) Uani 1 1 d D U . . .
H94A H 0.524018 0.274196 0.235457 0.234 Uiso 1 1 calc R U . . .
H94B H 0.545123 0.288851 0.178893 0.234 Uiso 1 1 calc R U . . .
H94C H 0.591659 0.321446 0.222821 0.234 Uiso 1 1 calc R U . . .
N4 N 0.9021(15) 1.0135(17) 0.4050(11) 0.125(9) Uani 0.5 1 d D U P . .
C95 C 0.918(2) 1.0124(18) 0.4430(12) 0.126(10) Uani 0.5 1 d D U P . .
C96 C 0.940(3) 1.008(2) 0.4955(12) 0.184(16) Uani 0.5 1 d D U P . .
H96A H 0.988350 0.988622 0.497407 0.275 Uiso 0.5 1 calc R U P . .
H96B H 0.907030 0.977406 0.513414 0.275 Uiso 0.5 1 calc R U P . .
H96C H 0.939324 1.053903 0.510375 0.275 Uiso 0.5 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.786(5) . ?
Ti1 O2 1.806(4) . ?
Ti1 O9 1.976(5) . ?
Ti1 N1 2.197(7) . ?
Ti1 O3 2.202(5) . ?
Ti1 Cl1 2.303(2) . ?
Ti1 Ti2 3.2333(17) . ?
Ti2 O4 1.782(5) . ?
Ti2 O10 1.864(5) . ?
Ti2 O3 1.934(5) . ?
Ti2 O9 1.992(5) . ?
Ti2 Cl2 2.238(2) . ?
Ti2 Ti3 3.0174(16) . ?
Ti3 O8 1.775(5) . ?
Ti3 O9 1.880(4) . ?
Ti3 O7 1.940(5) . ?
Ti3 O10 1.995(5) . ?
Ti3 Cl3 2.226(2) . ?
Ti3 Ti4 3.2308(17) . ?
Ti4 O5 1.796(5) . ?
Ti4 O6 1.808(5) . ?
Ti4 O10 1.987(5) . ?
Ti4 O7 2.163(5) . ?
Ti4 N2 2.243(7) . ?
Ti4 Cl4 2.291(2) . ?
O1 C1 1.388(9) . ?
O2 C12 1.375(8) . ?
O3 C23 1.398(8) . ?
O4 C34 1.342(9) . ?
O5 C45 1.370(9) . ?
O6 C56 1.360(8) . ?
O7 C67 1.388(8) . ?
O8 C78 1.339(9) . ?
C1 C6 1.397(10) . ?
C1 C2 1.399(10) . ?
C2 C3 1.369(10) . ?
C2 C88 1.513(9) . ?
C3 C4 1.405(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(11) . ?
C4 C7 1.527(11) . ?
C5 C6 1.387(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.511(11) . ?
C7 C10 1.500(10) . ?
C7 C8 1.506(12) . ?
C7 C9 1.582(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.527(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.374(11) . ?
C12 C13 1.380(10) . ?
C13 C14 1.387(11) . ?
C14 C15 1.400(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(12) . ?
C15 C18 1.536(13) . ?
C15 C18X 1.62(2) . ?
C16 C17 1.393(10) . ?
C16 H16 0.9500 . ?
C17 C22 1.522(10) . ?
C18 C19 1.523(12) . ?
C18 C21 1.524(13) . ?
C18 C20 1.544(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18X C19X 1.517(17) . ?
C18X C21X 1.526(17) . ?
C18X C20X 1.558(18) . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.504(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.378(10) . ?
C23 C24 1.406(9) . ?
C24 C25 1.391(10) . ?
C25 C26 1.383(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(11) . ?
C26 C29 1.552(11) . ?
C27 C28 1.389(10) . ?
C27 H27 0.9500 . ?
C28 C33 1.514(10) . ?
C29 C31 1.516(16) . ?
C29 C30 1.542(14) . ?
C29 C32 1.555(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.519(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.394(11) . ?
C34 C39 1.406(10) . ?
C35 C36 1.372(11) . ?
C36 C37 1.410(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(14) . ?
C37 C40 1.569(15) . ?
C38 C39 1.383(11) . ?
C38 H38 0.9500 . ?
C39 C44 1.508(12) . ?
C40 C42 1.501(16) . ?
C40 C43 1.523(14) . ?
C40 C41 1.581(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.510(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.386(10) . ?
C45 C50 1.407(9) . ?
C46 C47 1.395(10) . ?
C47 C48 1.387(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(12) . ?
C48 C51 1.541(11) . ?
C49 C50 1.418(11) . ?
C49 H49 0.9500 . ?
C50 C55 1.500(11) . ?
C51 C52 1.513(12) . ?
C51 C54 1.514(14) . ?
C51 C53 1.520(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.519(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.386(10) . ?
C56 C57 1.403(10) . ?
C57 C58 1.377(10) . ?
C58 C59 1.381(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(10) . ?
C59 C62 1.544(10) . ?
C60 C61 1.389(10) . ?
C60 H60 0.9500 . ?
C61 C66 1.516(9) . ?
C62 C65 1.519(12) . ?
C62 C63 1.536(11) . ?
C62 C64 1.566(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.503(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.388(11) . ?
C67 C68 1.418(10) . ?
C68 C69 1.389(9) . ?
C69 C70 1.367(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.396(10) . ?
C70 C73 1.548(11) . ?
C71 C72 1.382(10) . ?
C71 H71 0.9500 . ?
C72 C77 1.528(9) . ?
C73 C74X 1.44(2) . ?
C73 C74 1.454(14) . ?
C73 C76X 1.47(2) . ?
C73 C75 1.531(16) . ?
C73 C76 1.581(15) . ?
C73 C75X 1.70(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C74X H74D 0.9800 . ?
C74X H74E 0.9800 . ?
C74X H74F 0.9800 . ?
C75X H75D 0.9800 . ?
C75X H75E 0.9800 . ?
C75X H75F 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77 C79 1.512(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.404(10) . ?
C78 C79 1.415(11) . ?
C79 C80 1.361(12) . ?
C80 C81 1.407(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.377(12) . ?
C81 C84 1.527(13) . ?
C82 C83 1.392(11) . ?
C82 H82 0.9500 . ?
C83 C88 1.522(11) . ?
C84 C85X 1.51(2) . ?
C84 C87X 1.51(2) . ?
C84 C86 1.51(2) . ?
C84 C87 1.546(16) . ?
C84 C85 1.584(18) . ?
C84 C86X 1.63(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.215(14) . ?
C89 C90 1.484(19) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.119(11) . ?
C91 C92 1.439(16) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N3 C93 1.10(2) . ?
C93 C94 1.48(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N4 C95 1.07(3) . ?
C95 C96 1.48(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 98.5(2) . . ?
O1 Ti1 O9 107.6(2) . . ?
O2 Ti1 O9 147.9(2) . . ?
O1 Ti1 N1 86.2(3) . . ?
O2 Ti1 N1 85.7(2) . . ?
O9 Ti1 N1 77.8(2) . . ?
O1 Ti1 O3 175.8(2) . . ?
O2 Ti1 O3 81.39(19) . . ?
O9 Ti1 O3 71.23(17) . . ?
N1 Ti1 O3 89.5(2) . . ?
O1 Ti1 Cl1 95.49(19) . . ?
O2 Ti1 Cl1 102.65(17) . . ?
O9 Ti1 Cl1 93.40(16) . . ?
N1 Ti1 Cl1 171.11(18) . . ?
O3 Ti1 Cl1 88.66(14) . . ?
O1 Ti1 Ti2 143.14(16) . . ?
O2 Ti1 Ti2 116.01(15) . . ?
O9 Ti1 Ti2 35.58(13) . . ?
N1 Ti1 Ti2 83.96(18) . . ?
O3 Ti1 Ti2 35.72(11) . . ?
Cl1 Ti1 Ti2 89.51(7) . . ?
O4 Ti2 O10 95.3(2) . . ?
O4 Ti2 O3 95.3(2) . . ?
O10 Ti2 O3 139.4(2) . . ?
O4 Ti2 O9 154.3(2) . . ?
O10 Ti2 O9 76.83(19) . . ?
O3 Ti2 O9 76.82(18) . . ?
O4 Ti2 Cl2 102.48(18) . . ?
O10 Ti2 Cl2 107.80(18) . . ?
O3 Ti2 Cl2 107.89(16) . . ?
O9 Ti2 Cl2 103.25(16) . . ?
O4 Ti2 Ti3 133.56(15) . . ?
O10 Ti2 Ti3 40.14(15) . . ?
O3 Ti2 Ti3 111.83(14) . . ?
O9 Ti2 Ti3 37.49(12) . . ?
Cl2 Ti2 Ti3 103.84(7) . . ?
O4 Ti2 Ti1 130.87(16) . . ?
O10 Ti2 Ti1 106.09(16) . . ?
O3 Ti2 Ti1 41.66(14) . . ?
O9 Ti2 Ti1 35.25(13) . . ?
Cl2 Ti2 Ti1 111.70(7) . . ?
Ti3 Ti2 Ti1 70.83(4) . . ?
O8 Ti3 O9 96.1(2) . . ?
O8 Ti3 O7 94.5(2) . . ?
O9 Ti3 O7 142.6(2) . . ?
O8 Ti3 O10 149.2(2) . . ?
O9 Ti3 O10 76.40(19) . . ?
O7 Ti3 O10 76.23(19) . . ?
O8 Ti3 Cl3 105.49(19) . . ?
O9 Ti3 Cl3 105.54(17) . . ?
O7 Ti3 Cl3 105.97(17) . . ?
O10 Ti3 Cl3 105.26(17) . . ?
O8 Ti3 Ti2 132.80(16) . . ?
O9 Ti3 Ti2 40.15(14) . . ?
O7 Ti3 Ti2 111.90(15) . . ?
O10 Ti3 Ti2 37.05(13) . . ?
Cl3 Ti3 Ti2 103.74(7) . . ?
O8 Ti3 Ti4 128.99(17) . . ?
O9 Ti3 Ti4 108.95(15) . . ?
O7 Ti3 Ti4 40.56(14) . . ?
O10 Ti3 Ti4 35.68(13) . . ?
Cl3 Ti3 Ti4 109.22(7) . . ?
Ti2 Ti3 Ti4 72.05(4) . . ?
O5 Ti4 O6 97.0(2) . . ?
O5 Ti4 O10 106.6(2) . . ?
O6 Ti4 O10 148.2(2) . . ?
O5 Ti4 O7 171.8(2) . . ?
O6 Ti4 O7 82.1(2) . . ?
O10 Ti4 O7 71.52(19) . . ?
O5 Ti4 N2 83.4(2) . . ?
O6 Ti4 N2 84.3(2) . . ?
O10 Ti4 N2 77.7(2) . . ?
O7 Ti4 N2 88.4(2) . . ?
O5 Ti4 Cl4 96.62(18) . . ?
O6 Ti4 Cl4 103.32(18) . . ?
O10 Ti4 Cl4 95.00(17) . . ?
O7 Ti4 Cl4 91.50(16) . . ?
N2 Ti4 Cl4 172.29(16) . . ?
O5 Ti4 Ti3 141.73(15) . . ?
O6 Ti4 Ti3 115.69(17) . . ?
O10 Ti4 Ti3 35.85(14) . . ?
O7 Ti4 Ti3 35.68(12) . . ?
N2 Ti4 Ti3 80.80(16) . . ?
Cl4 Ti4 Ti3 94.69(7) . . ?
C1 O1 Ti1 149.9(4) . . ?
C12 O2 Ti1 135.5(4) . . ?
C23 O3 Ti2 131.9(4) . . ?
C23 O3 Ti1 125.0(4) . . ?
Ti2 O3 Ti1 102.62(19) . . ?
C34 O4 Ti2 160.7(5) . . ?
C45 O5 Ti4 153.1(4) . . ?
C56 O6 Ti4 137.2(5) . . ?
C67 O7 Ti3 132.5(4) . . ?
C67 O7 Ti4 123.0(4) . . ?
Ti3 O7 Ti4 103.8(2) . . ?
C78 O8 Ti3 160.5(5) . . ?
Ti3 O9 Ti1 140.3(3) . . ?
Ti3 O9 Ti2 102.4(2) . . ?
Ti1 O9 Ti2 109.2(2) . . ?
Ti2 O10 Ti4 145.6(3) . . ?
Ti2 O10 Ti3 102.8(2) . . ?
Ti4 O10 Ti3 108.5(2) . . ?
O1 C1 C6 120.7(6) . . ?
O1 C1 C2 117.3(6) . . ?
C6 C1 C2 122.0(7) . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 C88 122.3(6) . . ?
C1 C2 C88 119.8(6) . . ?
C2 C3 C4 122.5(7) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C7 122.2(7) . . ?
C3 C4 C7 120.9(7) . . ?
C4 C5 C6 123.4(7) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 116.8(7) . . ?
C5 C6 C11 119.3(6) . . ?
C1 C6 C11 123.8(7) . . ?
C10 C7 C8 110.7(8) . . ?
C10 C7 C4 112.9(7) . . ?
C8 C7 C4 109.5(7) . . ?
C10 C7 C9 105.4(8) . . ?
C8 C7 C9 108.2(9) . . ?
C4 C7 C9 109.9(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 112.8(7) . . ?
C6 C11 H11A 109.0 . . ?
C13 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
C13 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 O2 118.4(6) . . ?
C17 C12 C13 123.6(7) . . ?
O2 C12 C13 117.9(7) . . ?
C12 C13 C14 117.4(8) . . ?
C12 C13 C11 120.2(7) . . ?
C14 C13 C11 122.1(7) . . ?
C13 C14 C15 122.7(8) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.4(7) . . ?
C14 C15 C18 116.0(8) . . ?
C16 C15 C18 127.0(8) . . ?
C14 C15 C18X 129.3(12) . . ?
C16 C15 C18X 111.5(13) . . ?
C17 C16 C15 122.6(8) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C12 C17 C16 117.3(7) . . ?
C12 C17 C22 120.5(6) . . ?
C16 C17 C22 121.9(7) . . ?
C19 C18 C21 107.4(13) . . ?
C19 C18 C15 111.2(15) . . ?
C21 C18 C15 106.1(10) . . ?
C19 C18 C20 109.0(13) . . ?
C21 C18 C20 109.0(12) . . ?
C15 C18 C20 113.9(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19X C18X C21X 110(2) . . ?
C19X C18X C20X 106(2) . . ?
C21X C18X C20X 108(2) . . ?
C19X C18X C15 102(3) . . ?
C21X C18X C15 122(2) . . ?
C20X C18X C15 106.6(19) . . ?
C18X C19X H19D 109.5 . . ?
C18X C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18X C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18X C20X H20D 109.5 . . ?
C18X C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18X C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18X C21X H21D 109.5 . . ?
C18X C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18X C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C24 C22 C17 115.7(6) . . ?
C24 C22 H22A 108.4 . . ?
C17 C22 H22A 108.4 . . ?
C24 C22 H22B 108.4 . . ?
C17 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C28 C23 O3 120.2(6) . . ?
C28 C23 C24 121.6(6) . . ?
O3 C23 C24 118.2(6) . . ?
C25 C24 C23 117.2(7) . . ?
C25 C24 C22 118.1(6) . . ?
C23 C24 C22 124.5(6) . . ?
C26 C25 C24 123.7(7) . . ?
C26 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C25 C26 C27 116.3(7) . . ?
C25 C26 C29 123.9(7) . . ?
C27 C26 C29 119.9(7) . . ?
C28 C27 C26 122.5(7) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C23 C28 C27 118.6(7) . . ?
C23 C28 C33 124.8(7) . . ?
C27 C28 C33 116.6(7) . . ?
C31 C29 C30 111.1(8) . . ?
C31 C29 C26 108.7(9) . . ?
C30 C29 C26 109.9(7) . . ?
C31 C29 C32 109.4(8) . . ?
C30 C29 C32 107.5(9) . . ?
C26 C29 C32 110.3(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 113.2(6) . . ?
C28 C33 H33A 108.9 . . ?
C35 C33 H33A 108.9 . . ?
C28 C33 H33B 108.9 . . ?
C35 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C35 119.3(6) . . ?
O4 C34 C39 120.0(7) . . ?
C35 C34 C39 120.6(7) . . ?
C36 C35 C34 118.7(7) . . ?
C36 C35 C33 123.3(8) . . ?
C34 C35 C33 118.0(7) . . ?
C35 C36 C37 122.0(9) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.5(8) . . ?
C38 C37 C40 120.1(9) . . ?
C36 C37 C40 122.3(9) . . ?
C37 C38 C39 122.7(8) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 118.3(8) . . ?
C38 C39 C44 120.4(7) . . ?
C34 C39 C44 121.3(7) . . ?
C42 C40 C43 108.8(10) . . ?
C42 C40 C37 109.9(11) . . ?
C43 C40 C37 111.0(9) . . ?
C42 C40 C41 107.2(12) . . ?
C43 C40 C41 110.4(12) . . ?
C37 C40 C41 109.4(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C46 112.9(7) . . ?
C39 C44 H44A 109.0 . . ?
C46 C44 H44A 109.0 . . ?
C39 C44 H44B 109.0 . . ?
C46 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O5 C45 C46 117.7(6) . . ?
O5 C45 C50 120.5(7) . . ?
C46 C45 C50 121.7(7) . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 C44 120.7(6) . . ?
C47 C46 C44 120.0(6) . . ?
C48 C47 C46 121.9(7) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C47 117.3(7) . . ?
C49 C48 C51 122.7(6) . . ?
C47 C48 C51 120.0(7) . . ?
C48 C49 C50 123.9(7) . . ?
C48 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C45 C50 C49 115.8(7) . . ?
C45 C50 C55 124.9(7) . . ?
C49 C50 C55 119.2(6) . . ?
C52 C51 C54 109.5(7) . . ?
C52 C51 C53 108.1(7) . . ?
C54 C51 C53 107.9(8) . . ?
C52 C51 C48 107.8(7) . . ?
C54 C51 C48 111.9(7) . . ?
C53 C51 C48 111.6(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 116.3(7) . . ?
C50 C55 H55A 108.2 . . ?
C57 C55 H55A 108.2 . . ?
C50 C55 H55B 108.2 . . ?
C57 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
O6 C56 C61 119.2(6) . . ?
O6 C56 C57 118.8(6) . . ?
C61 C56 C57 122.0(7) . . ?
C58 C57 C56 117.3(7) . . ?
C58 C57 C55 124.4(7) . . ?
C56 C57 C55 118.3(7) . . ?
C57 C58 C59 123.3(7) . . ?
C57 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C60 117.5(6) . . ?
C58 C59 C62 122.7(6) . . ?
C60 C59 C62 119.7(6) . . ?
C61 C60 C59 121.6(7) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C56 C61 C60 118.2(6) . . ?
C56 C61 C66 119.9(6) . . ?
C60 C61 C66 121.8(6) . . ?
C65 C62 C63 109.5(7) . . ?
C65 C62 C59 111.9(6) . . ?
C63 C62 C59 112.1(6) . . ?
C65 C62 C64 109.2(7) . . ?
C63 C62 C64 107.9(7) . . ?
C59 C62 C64 106.0(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C61 114.6(6) . . ?
C68 C66 H66A 108.6 . . ?
C61 C66 H66A 108.6 . . ?
C68 C66 H66B 108.6 . . ?
C61 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
O7 C67 C72 121.0(6) . . ?
O7 C67 C68 119.0(6) . . ?
C72 C67 C68 119.9(6) . . ?
C69 C68 C67 117.9(7) . . ?
C69 C68 C66 120.1(6) . . ?
C67 C68 C66 122.1(6) . . ?
C70 C69 C68 123.5(7) . . ?
C70 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C69 C70 C71 117.0(7) . . ?
C69 C70 C73 124.1(7) . . ?
C71 C70 C73 118.9(7) . . ?
C72 C71 C70 122.5(8) . . ?
C72 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C71 C72 C67 119.1(7) . . ?
C71 C72 C77 118.5(7) . . ?
C67 C72 C77 122.4(6) . . ?
C74X C73 C76X 126(3) . . ?
C74 C73 C75 114.6(11) . . ?
C74X C73 C70 119.2(13) . . ?
C74 C73 C70 111.6(8) . . ?
C76X C73 C70 112(3) . . ?
C75 C73 C70 111.8(10) . . ?
C74 C73 C76 106.3(10) . . ?
C75 C73 C76 103.0(10) . . ?
C70 C73 C76 108.9(8) . . ?
C74X C73 C75X 97.3(17) . . ?
C76X C73 C75X 96.4(19) . . ?
C70 C73 C75X 93.2(13) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C74X H74D 109.5 . . ?
C73 C74X H74E 109.5 . . ?
H74D C74X H74E 109.5 . . ?
C73 C74X H74F 109.5 . . ?
H74D C74X H74F 109.5 . . ?
H74E C74X H74F 109.5 . . ?
C73 C75X H75D 109.5 . . ?
C73 C75X H75E 109.5 . . ?
H75D C75X H75E 109.5 . . ?
C73 C75X H75F 109.5 . . ?
H75D C75X H75F 109.5 . . ?
H75E C75X H75F 109.5 . . ?
C73 C76X H76D 109.5 . . ?
C73 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C73 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C79 C77 C72 112.1(6) . . ?
C79 C77 H77A 109.2 . . ?
C72 C77 H77A 109.2 . . ?
C79 C77 H77B 109.2 . . ?
C72 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
O8 C78 C83 120.0(7) . . ?
O8 C78 C79 119.6(7) . . ?
C83 C78 C79 120.4(7) . . ?
C80 C79 C78 118.8(7) . . ?
C80 C79 C77 121.9(7) . . ?
C78 C79 C77 119.3(7) . . ?
C79 C80 C81 122.3(8) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C82 C81 C80 117.7(8) . . ?
C82 C81 C84 122.9(8) . . ?
C80 C81 C84 119.4(8) . . ?
C81 C82 C83 122.6(7) . . ?
C81 C82 H82 118.7 . . ?
C83 C82 H82 118.7 . . ?
C82 C83 C78 118.1(7) . . ?
C82 C83 C88 121.4(7) . . ?
C78 C83 C88 120.5(7) . . ?
C85X C84 C87X 116(2) . . ?
C85X C84 C81 113.2(15) . . ?
C87X C84 C81 118(3) . . ?
C86 C84 C81 116.8(14) . . ?
C86 C84 C87 109.9(13) . . ?
C81 C84 C87 110.8(13) . . ?
C86 C84 C85 108.9(14) . . ?
C81 C84 C85 105.5(10) . . ?
C87 C84 C85 104.0(15) . . ?
C85X C84 C86X 101.3(19) . . ?
C87X C84 C86X 105(2) . . ?
C81 C84 C86X 99.5(15) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85X H85D 109.5 . . ?
C84 C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84 C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84 C86X H86D 109.5 . . ?
C84 C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84 C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84 C87X H87D 109.5 . . ?
C84 C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84 C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C2 C88 C83 113.1(6) . . ?
C2 C88 H88A 109.0 . . ?
C83 C88 H88A 109.0 . . ?
C2 C88 H88B 109.0 . . ?
C83 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C89 N1 Ti1 163.4(8) . . ?
N1 C89 C90 174.3(15) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Ti4 170.6(7) . . ?
N2 C91 C92 176.0(13) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N3 C93 C94 169.9(19) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N4 C95 C96 178(4) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -42.1(10) . . . . ?
O9 Ti1 O1 C1 118.9(10) . . . . ?
N1 Ti1 O1 C1 42.9(10) . . . . ?
Cl1 Ti1 O1 C1 -145.8(10) . . . . ?
Ti2 Ti1 O1 C1 117.7(9) . . . . ?
O1 Ti1 O2 C12 64.7(6) . . . . ?
O9 Ti1 O2 C12 -79.5(7) . . . . ?
N1 Ti1 O2 C12 -20.8(6) . . . . ?
O3 Ti1 O2 C12 -111.0(6) . . . . ?
Cl1 Ti1 O2 C12 162.3(6) . . . . ?
Ti2 Ti1 O2 C12 -101.9(6) . . . . ?
O10 Ti2 O4 C34 68.2(13) . . . . ?
O3 Ti2 O4 C34 -72.6(13) . . . . ?
O9 Ti2 O4 C34 -2.2(15) . . . . ?
Cl2 Ti2 O4 C34 177.8(12) . . . . ?
Ti3 Ti2 O4 C34 54.5(13) . . . . ?
Ti1 Ti2 O4 C34 -48.4(13) . . . . ?
O6 Ti4 O5 C45 -36.3(11) . . . . ?
O10 Ti4 O5 C45 122.1(11) . . . . ?
N2 Ti4 O5 C45 47.1(11) . . . . ?
Cl4 Ti4 O5 C45 -140.7(11) . . . . ?
Ti3 Ti4 O5 C45 113.1(10) . . . . ?
O5 Ti4 O6 C56 64.4(7) . . . . ?
O10 Ti4 O6 C56 -73.6(8) . . . . ?
O7 Ti4 O6 C56 -107.4(7) . . . . ?
N2 Ti4 O6 C56 -18.2(7) . . . . ?
Cl4 Ti4 O6 C56 162.9(6) . . . . ?
Ti3 Ti4 O6 C56 -95.1(7) . . . . ?
O9 Ti3 O8 C78 76.7(13) . . . . ?
O7 Ti3 O8 C78 -67.4(13) . . . . ?
O10 Ti3 O8 C78 3.2(15) . . . . ?
Cl3 Ti3 O8 C78 -175.3(13) . . . . ?
Ti2 Ti3 O8 C78 58.3(13) . . . . ?
Ti4 Ti3 O8 C78 -43.7(14) . . . . ?
O8 Ti3 O9 Ti1 -16.9(5) . . . . ?
O7 Ti3 O9 Ti1 88.8(5) . . . . ?
O10 Ti3 O9 Ti1 132.8(4) . . . . ?
Cl3 Ti3 O9 Ti1 -124.8(4) . . . . ?
Ti2 Ti3 O9 Ti1 142.2(6) . . . . ?
Ti4 Ti3 O9 Ti1 118.0(4) . . . . ?
O8 Ti3 O9 Ti2 -159.0(2) . . . . ?
O7 Ti3 O9 Ti2 -53.4(4) . . . . ?
O10 Ti3 O9 Ti2 -9.3(2) . . . . ?
Cl3 Ti3 O9 Ti2 93.0(2) . . . . ?
Ti4 Ti3 O9 Ti2 -24.1(2) . . . . ?
O4 Ti2 O10 Ti4 -9.5(6) . . . . ?
O3 Ti2 O10 Ti4 95.0(6) . . . . ?
O9 Ti2 O10 Ti4 145.7(6) . . . . ?
Cl2 Ti2 O10 Ti4 -114.4(5) . . . . ?
Ti3 Ti2 O10 Ti4 155.1(7) . . . . ?
Ti1 Ti2 O10 Ti4 125.8(5) . . . . ?
O4 Ti2 O10 Ti3 -164.6(2) . . . . ?
O3 Ti2 O10 Ti3 -60.1(4) . . . . ?
O9 Ti2 O10 Ti3 -9.4(2) . . . . ?
Cl2 Ti2 O10 Ti3 90.5(2) . . . . ?
Ti1 Ti2 O10 Ti3 -29.3(2) . . . . ?
Ti1 O1 C1 C6 50.8(14) . . . . ?
Ti1 O1 C1 C2 -130.5(8) . . . . ?
O1 C1 C2 C3 175.0(7) . . . . ?
C6 C1 C2 C3 -6.3(12) . . . . ?
O1 C1 C2 C88 -4.7(11) . . . . ?
C6 C1 C2 C88 174.0(7) . . . . ?
C1 C2 C3 C4 0.8(12) . . . . ?
C88 C2 C3 C4 -179.5(7) . . . . ?
C2 C3 C4 C5 3.8(12) . . . . ?
C2 C3 C4 C7 -177.9(8) . . . . ?
C3 C4 C5 C6 -3.2(12) . . . . ?
C7 C4 C5 C6 178.4(8) . . . . ?
C4 C5 C6 C1 -1.8(12) . . . . ?
C4 C5 C6 C11 177.2(8) . . . . ?
O1 C1 C6 C5 -174.6(7) . . . . ?
C2 C1 C6 C5 6.8(12) . . . . ?
O1 C1 C6 C11 6.4(12) . . . . ?
C2 C1 C6 C11 -172.3(7) . . . . ?
C5 C4 C7 C10 -18.6(12) . . . . ?
C3 C4 C7 C10 163.1(8) . . . . ?
C5 C4 C7 C8 105.2(10) . . . . ?
C3 C4 C7 C8 -73.0(11) . . . . ?
C5 C4 C7 C9 -136.0(9) . . . . ?
C3 C4 C7 C9 45.7(11) . . . . ?
C5 C6 C11 C13 91.2(9) . . . . ?
C1 C6 C11 C13 -89.8(9) . . . . ?
Ti1 O2 C12 C17 90.4(7) . . . . ?
Ti1 O2 C12 C13 -86.7(9) . . . . ?
C17 C12 C13 C14 0.2(12) . . . . ?
O2 C12 C13 C14 177.1(7) . . . . ?
C17 C12 C13 C11 -174.5(7) . . . . ?
O2 C12 C13 C11 2.5(11) . . . . ?
C6 C11 C13 C12 93.6(9) . . . . ?
C6 C11 C13 C14 -80.8(10) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C11 C13 C14 C15 173.1(8) . . . . ?
C13 C14 C15 C16 1.4(14) . . . . ?
C13 C14 C15 C18 173.7(9) . . . . ?
C13 C14 C15 C18X -158.0(15) . . . . ?
C14 C15 C16 C17 -0.2(13) . . . . ?
C18 C15 C16 C17 -171.5(9) . . . . ?
C18X C15 C16 C17 162.8(12) . . . . ?
O2 C12 C17 C16 -176.0(6) . . . . ?
C13 C12 C17 C16 0.9(11) . . . . ?
O2 C12 C17 C22 -1.9(10) . . . . ?
C13 C12 C17 C22 175.1(7) . . . . ?
C15 C16 C17 C12 -0.9(12) . . . . ?
C15 C16 C17 C22 -175.0(8) . . . . ?
C14 C15 C18 C19 43.8(16) . . . . ?
C16 C15 C18 C19 -144.8(13) . . . . ?
C14 C15 C18 C21 160.3(11) . . . . ?
C16 C15 C18 C21 -28.4(15) . . . . ?
C14 C15 C18 C20 -79.9(13) . . . . ?
C16 C15 C18 C20 91.5(15) . . . . ?
C14 C15 C18X C19X -19(3) . . . . ?
C16 C15 C18X C19X -179(2) . . . . ?
C14 C15 C18X C21X 105(3) . . . . ?
C16 C15 C18X C21X -55(3) . . . . ?
C14 C15 C18X C20X -130(2) . . . . ?
C16 C15 C18X C20X 70(2) . . . . ?
C12 C17 C22 C24 52.7(9) . . . . ?
C16 C17 C22 C24 -133.4(7) . . . . ?
Ti2 O3 C23 C28 63.1(9) . . . . ?
Ti1 O3 C23 C28 -106.9(6) . . . . ?
Ti2 O3 C23 C24 -118.5(6) . . . . ?
Ti1 O3 C23 C24 71.5(8) . . . . ?
C28 C23 C24 C25 -0.5(11) . . . . ?
O3 C23 C24 C25 -178.9(6) . . . . ?
C28 C23 C24 C22 -176.8(7) . . . . ?
O3 C23 C24 C22 4.8(10) . . . . ?
C17 C22 C24 C25 82.1(8) . . . . ?
C17 C22 C24 C23 -101.6(8) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C22 C24 C25 C26 175.3(7) . . . . ?
C24 C25 C26 C27 1.7(12) . . . . ?
C24 C25 C26 C29 -177.8(8) . . . . ?
C25 C26 C27 C28 -0.4(13) . . . . ?
C29 C26 C27 C28 179.0(8) . . . . ?
O3 C23 C28 C27 180.0(7) . . . . ?
C24 C23 C28 C27 1.6(11) . . . . ?
O3 C23 C28 C33 -0.9(11) . . . . ?
C24 C23 C28 C33 -179.2(7) . . . . ?
C26 C27 C28 C23 -1.2(12) . . . . ?
C26 C27 C28 C33 179.6(8) . . . . ?
C25 C26 C29 C31 -114.8(10) . . . . ?
C27 C26 C29 C31 65.8(10) . . . . ?
C25 C26 C29 C30 123.5(9) . . . . ?
C27 C26 C29 C30 -56.0(12) . . . . ?
C25 C26 C29 C32 5.2(13) . . . . ?
C27 C26 C29 C32 -174.2(9) . . . . ?
C23 C28 C33 C35 -103.7(9) . . . . ?
C27 C28 C33 C35 75.5(9) . . . . ?
Ti2 O4 C34 C35 44.4(16) . . . . ?
Ti2 O4 C34 C39 -135.8(11) . . . . ?
O4 C34 C35 C36 176.8(7) . . . . ?
C39 C34 C35 C36 -2.9(11) . . . . ?
O4 C34 C35 C33 -3.5(10) . . . . ?
C39 C34 C35 C33 176.7(7) . . . . ?
C28 C33 C35 C36 -105.1(9) . . . . ?
C28 C33 C35 C34 75.3(9) . . . . ?
C34 C35 C36 C37 -0.2(14) . . . . ?
C33 C35 C36 C37 -179.9(9) . . . . ?
C35 C36 C37 C38 3.8(16) . . . . ?
C35 C36 C37 C40 -171.1(10) . . . . ?
C36 C37 C38 C39 -4.4(15) . . . . ?
C40 C37 C38 C39 170.7(9) . . . . ?
C37 C38 C39 C34 1.4(13) . . . . ?
C37 C38 C39 C44 -177.7(9) . . . . ?
O4 C34 C39 C38 -177.3(7) . . . . ?
C35 C34 C39 C38 2.4(11) . . . . ?
O4 C34 C39 C44 1.8(10) . . . . ?
C35 C34 C39 C44 -178.4(7) . . . . ?
C38 C37 C40 C42 146.1(11) . . . . ?
C36 C37 C40 C42 -39.1(15) . . . . ?
C38 C37 C40 C43 25.7(16) . . . . ?
C36 C37 C40 C43 -159.5(11) . . . . ?
C38 C37 C40 C41 -96.5(14) . . . . ?
C36 C37 C40 C41 78.4(16) . . . . ?
C38 C39 C44 C46 -54.4(9) . . . . ?
C34 C39 C44 C46 126.5(7) . . . . ?
Ti4 O5 C45 C46 -135.8(9) . . . . ?
Ti4 O5 C45 C50 47.8(15) . . . . ?
O5 C45 C46 C47 -178.9(7) . . . . ?
C50 C45 C46 C47 -2.5(12) . . . . ?
O5 C45 C46 C44 0.8(11) . . . . ?
C50 C45 C46 C44 177.1(7) . . . . ?
C39 C44 C46 C45 -69.5(9) . . . . ?
C39 C44 C46 C47 110.1(8) . . . . ?
C45 C46 C47 C48 0.0(12) . . . . ?
C44 C46 C47 C48 -179.7(7) . . . . ?
C46 C47 C48 C49 1.2(12) . . . . ?
C46 C47 C48 C51 178.5(7) . . . . ?
C47 C48 C49 C50 0.0(12) . . . . ?
C51 C48 C49 C50 -177.2(8) . . . . ?
O5 C45 C50 C49 179.8(7) . . . . ?
C46 C45 C50 C49 3.5(11) . . . . ?
O5 C45 C50 C55 0.5(12) . . . . ?
C46 C45 C50 C55 -175.7(7) . . . . ?
C48 C49 C50 C45 -2.3(12) . . . . ?
C48 C49 C50 C55 177.0(8) . . . . ?
C49 C48 C51 C52 99.4(9) . . . . ?
C47 C48 C51 C52 -77.8(10) . . . . ?
C49 C48 C51 C54 -140.2(8) . . . . ?
C47 C48 C51 C54 42.7(10) . . . . ?
C49 C48 C51 C53 -19.2(12) . . . . ?
C47 C48 C51 C53 163.7(8) . . . . ?
C45 C50 C55 C57 -83.6(10) . . . . ?
C49 C50 C55 C57 97.2(8) . . . . ?
Ti4 O6 C56 C61 91.5(8) . . . . ?
Ti4 O6 C56 C57 -86.8(9) . . . . ?
O6 C56 C57 C58 -179.8(7) . . . . ?
C61 C56 C57 C58 2.0(11) . . . . ?
O6 C56 C57 C55 0.1(10) . . . . ?
C61 C56 C57 C55 -178.2(7) . . . . ?
C50 C55 C57 C58 -86.0(9) . . . . ?
C50 C55 C57 C56 94.1(9) . . . . ?
C56 C57 C58 C59 1.8(11) . . . . ?
C55 C57 C58 C59 -178.1(7) . . . . ?
C57 C58 C59 C60 -3.4(11) . . . . ?
C57 C58 C59 C62 172.9(7) . . . . ?
C58 C59 C60 C61 1.3(11) . . . . ?
C62 C59 C60 C61 -175.1(7) . . . . ?
O6 C56 C61 C60 177.9(6) . . . . ?
C57 C56 C61 C60 -3.9(11) . . . . ?
O6 C56 C61 C66 -3.2(10) . . . . ?
C57 C56 C61 C66 175.0(7) . . . . ?
C59 C60 C61 C56 2.2(11) . . . . ?
C59 C60 C61 C66 -176.6(7) . . . . ?
C58 C59 C62 C65 141.7(8) . . . . ?
C60 C59 C62 C65 -42.1(10) . . . . ?
C58 C59 C62 C63 18.2(11) . . . . ?
C60 C59 C62 C63 -165.6(8) . . . . ?
C58 C59 C62 C64 -99.3(8) . . . . ?
C60 C59 C62 C64 76.8(9) . . . . ?
C56 C61 C66 C68 53.2(8) . . . . ?
C60 C61 C66 C68 -128.0(7) . . . . ?
Ti3 O7 C67 C72 67.8(9) . . . . ?
Ti4 O7 C67 C72 -101.1(7) . . . . ?
Ti3 O7 C67 C68 -115.3(7) . . . . ?
Ti4 O7 C67 C68 75.8(7) . . . . ?
O7 C67 C68 C69 -173.1(6) . . . . ?
C72 C67 C68 C69 3.8(10) . . . . ?
O7 C67 C68 C66 6.5(10) . . . . ?
C72 C67 C68 C66 -176.6(6) . . . . ?
C61 C66 C68 C69 76.2(8) . . . . ?
C61 C66 C68 C67 -103.4(7) . . . . ?
C67 C68 C69 C70 -1.4(11) . . . . ?
C66 C68 C69 C70 179.0(7) . . . . ?
C68 C69 C70 C71 -0.4(12) . . . . ?
C68 C69 C70 C73 -179.6(8) . . . . ?
C69 C70 C71 C72 -0.1(13) . . . . ?
C73 C70 C71 C72 179.1(8) . . . . ?
C70 C71 C72 C67 2.5(12) . . . . ?
C70 C71 C72 C77 -178.0(8) . . . . ?
O7 C67 C72 C71 172.5(7) . . . . ?
C68 C67 C72 C71 -4.3(11) . . . . ?
O7 C67 C72 C77 -7.0(10) . . . . ?
C68 C67 C72 C77 176.2(7) . . . . ?
C69 C70 C73 C74X -164.2(18) . . . . ?
C71 C70 C73 C74X 17(2) . . . . ?
C69 C70 C73 C74 -117.8(11) . . . . ?
C71 C70 C73 C74 63.1(13) . . . . ?
C69 C70 C73 C76X 34(2) . . . . ?
C71 C70 C73 C76X -145(2) . . . . ?
C69 C70 C73 C75 12.0(14) . . . . ?
C71 C70 C73 C75 -167.2(10) . . . . ?
C69 C70 C73 C76 125.2(10) . . . . ?
C71 C70 C73 C76 -53.9(11) . . . . ?
C69 C70 C73 C75X -64.0(15) . . . . ?
C71 C70 C73 C75X 116.9(14) . . . . ?
C71 C72 C77 C79 81.4(9) . . . . ?
C67 C72 C77 C79 -99.2(8) . . . . ?
Ti3 O8 C78 C83 -142.3(11) . . . . ?
Ti3 O8 C78 C79 37.7(16) . . . . ?
O8 C78 C79 C80 177.3(6) . . . . ?
C83 C78 C79 C80 -2.8(10) . . . . ?
O8 C78 C79 C77 -3.0(10) . . . . ?
C83 C78 C79 C77 176.9(6) . . . . ?
C72 C77 C79 C80 -103.2(8) . . . . ?
C72 C77 C79 C78 77.1(8) . . . . ?
C78 C79 C80 C81 1.3(11) . . . . ?
C77 C79 C80 C81 -178.4(7) . . . . ?
C79 C80 C81 C82 1.0(11) . . . . ?
C79 C80 C81 C84 -177.4(8) . . . . ?
C80 C81 C82 C83 -1.9(11) . . . . ?
C84 C81 C82 C83 176.4(8) . . . . ?
C81 C82 C83 C78 0.5(10) . . . . ?
C81 C82 C83 C88 -179.0(6) . . . . ?
O8 C78 C83 C82 -178.2(6) . . . . ?
C79 C78 C83 C82 1.9(10) . . . . ?
O8 C78 C83 C88 1.4(9) . . . . ?
C79 C78 C83 C88 -178.6(6) . . . . ?
C82 C81 C84 C85X -133(3) . . . . ?
C80 C81 C84 C85X 45(3) . . . . ?
C82 C81 C84 C87X 7(2) . . . . ?
C80 C81 C84 C87X -175(2) . . . . ?
C82 C81 C84 C86 144.4(16) . . . . ?
C80 C81 C84 C86 -37.3(17) . . . . ?
C82 C81 C84 C87 17.4(15) . . . . ?
C80 C81 C84 C87 -164.2(12) . . . . ?
C82 C81 C84 C85 -94.5(16) . . . . ?
C80 C81 C84 C85 83.9(17) . . . . ?
C82 C81 C84 C86X 120.2(14) . . . . ?
C80 C81 C84 C86X -61.4(14) . . . . ?
C3 C2 C88 C83 116.9(8) . . . . ?
C1 C2 C88 C83 -63.4(9) . . . . ?
C82 C83 C88 C2 -55.5(8) . . . . ?
C78 C83 C88 C2 125.0(7) . . . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.081


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1973136'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H87 Cl3 N3 O6 Ti2, C70 H88 Cl3 N2 O7 Ti2, 4.5(C2 H3 N)'
_chemical_formula_sum            'C151 H188.50 Cl6 N9.50 O13 Ti4'
_chemical_formula_weight         2748.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7071(4)
_cell_length_b                   24.5925(4)
_cell_length_c                   25.2999(7)
_cell_angle_alpha                104.399(2)
_cell_angle_beta                 96.177(2)
_cell_angle_gamma                91.761(2)
_cell_volume                     7599.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15642
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      68.48

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             2910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.167
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017) 
Numerical absorption correction based on gaussian integration over 
 a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_collimation    0.3
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            102365
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             27528
_reflns_number_gt                14620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2032P)²+15.4700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27528
_refine_ls_number_parameters     1964
_refine_ls_number_restraints     1438
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.1257
_refine_ls_wR_factor_ref         0.3796
_refine_ls_wR_factor_gt          0.3231
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.24636(11) 1.02996(6) 0.76552(6) 0.0565(4) Uani 1 1 d . . . . .
Ti2 Ti 0.28843(11) 0.75018(5) 0.73232(6) 0.0500(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2751(3) 1.10981(12) 0.83814(12) 0.1045(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1318(2) 0.99186(12) 0.81437(11) 0.0924(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3004(3) 0.68700(9) 0.64647(10) 0.0981(9) Uani 1 1 d . . . . .
O1 O 0.3654(4) 1.0033(2) 0.7896(2) 0.0612(14) Uani 1 1 d . . . . .
O2 O 0.3279(4) 1.07854(19) 0.72496(19) 0.0509(12) Uani 1 1 d . . . . .
H2 H 0.314347 1.117035 0.728857 0.061 Uiso 1 1 calc R U . . .
O3 O 0.2184(4) 0.97775(19) 0.7012(2) 0.0563(13) Uani 1 1 d . . . . .
O4 O 0.1124(5) 1.0736(3) 0.7392(3) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.1623(4) 0.77474(19) 0.7142(2) 0.0582(13) Uani 1 1 d . . . . .
O6 O 0.2392(4) 0.68830(18) 0.7584(2) 0.0517(12) Uani 1 1 d . . . . .
O7 O 0.3143(4) 0.79614(19) 0.8012(2) 0.0573(13) Uani 1 1 d . . . . .
C1 C 0.4623(6) 0.9888(3) 0.8061(3) 0.0510(17) Uani 1 1 d . . . . .
C2 C 0.4706(6) 0.9431(3) 0.8295(3) 0.0519(18) Uani 1 1 d . . . . .
C3 C 0.5695(7) 0.9281(4) 0.8446(5) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.576285 0.895654 0.858478 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6614(8) 0.9588(5) 0.8405(7) 0.119(5) Uani 1 1 d . . . . .
C5 C 0.6490(7) 1.0043(4) 0.8181(5) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.710531 1.025571 0.814752 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5523(6) 1.0201(3) 0.8005(3) 0.0535(18) Uani 1 1 d . . . . .
C7 C 0.7704(13) 0.9552(7) 0.8754(10) 0.124(6) Uani 0.683(15) 1 d D U P A 1
C8 C 0.7755(14) 0.8991(10) 0.8887(12) 0.146(7) Uani 0.683(15) 1 d D U P A 1
H8A H 0.757285 0.869096 0.854886 0.219 Uiso 0.683(15) 1 calc R U P A 1
H8B H 0.847437 0.894926 0.904910 0.219 Uiso 0.683(15) 1 calc R U P A 1
H8C H 0.725158 0.896515 0.914804 0.219 Uiso 0.683(15) 1 calc R U P A 1
C9 C 0.8589(12) 0.9606(9) 0.8391(12) 0.134(6) Uani 0.683(15) 1 d D U P A 1
H9A H 0.856780 0.997038 0.830070 0.201 Uiso 0.683(15) 1 calc R U P A 1
H9B H 0.928084 0.957760 0.859194 0.201 Uiso 0.683(15) 1 calc R U P A 1
H9C H 0.847800 0.930313 0.805210 0.201 Uiso 0.683(15) 1 calc R U P A 1
C10 C 0.7988(17) 1.0012(11) 0.9280(10) 0.166(8) Uani 0.683(15) 1 d D U P A 1
H10A H 0.795666 1.038002 0.919771 0.249 Uiso 0.683(15) 1 calc R U P A 1
H10B H 0.748387 0.998389 0.954095 0.249 Uiso 0.683(15) 1 calc R U P A 1
H10C H 0.870666 0.996800 0.944201 0.249 Uiso 0.683(15) 1 calc R U P A 1
C7X C 0.766(2) 0.9217(13) 0.8320(17) 0.121(7) Uani 0.317(15) 1 d D U P A 2
C8X C 0.754(3) 0.8599(15) 0.829(2) 0.134(10) Uani 0.317(15) 1 d D U P A 2
H8D H 0.720849 0.839706 0.792162 0.201 Uiso 0.317(15) 1 calc R U P A 2
H8E H 0.824415 0.845646 0.835663 0.201 Uiso 0.317(15) 1 calc R U P A 2
H8F H 0.710075 0.853921 0.856534 0.201 Uiso 0.317(15) 1 calc R U P A 2
C9X C 0.840(2) 0.9276(18) 0.789(2) 0.129(9) Uani 0.317(15) 1 d D U P A 2
H9D H 0.807318 0.906332 0.752423 0.193 Uiso 0.317(15) 1 calc R U P A 2
H9E H 0.849910 0.967346 0.789341 0.193 Uiso 0.317(15) 1 calc R U P A 2
H9F H 0.908312 0.912807 0.797623 0.193 Uiso 0.317(15) 1 calc R U P A 2
C10X C 0.817(4) 0.955(2) 0.8875(19) 0.150(10) Uani 0.317(15) 1 d D U P A 2
H10D H 0.823880 0.994560 0.888197 0.225 Uiso 0.317(15) 1 calc R U P A 2
H10E H 0.773595 0.949446 0.915730 0.225 Uiso 0.317(15) 1 calc R U P A 2
H10F H 0.887935 0.941171 0.894860 0.225 Uiso 0.317(15) 1 calc R U P A 2
C11 C 0.5409(6) 1.0698(3) 0.7758(3) 0.0542(18) Uani 1 1 d . . . . .
H11A H 0.609611 1.091865 0.782335 0.065 Uiso 1 1 calc R U . . .
H11B H 0.488110 1.094484 0.793938 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4034(6) 1.0531(3) 0.6916(3) 0.0476(16) Uani 1 1 d . . . . .
C13 C 0.5057(6) 1.0506(3) 0.7148(3) 0.0472(16) Uani 1 1 d . . . . .
C14 C 0.5810(6) 1.0282(3) 0.6805(3) 0.0531(18) Uani 1 1 d . . . . .
H14 H 0.652207 1.027399 0.696047 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5543(6) 1.0067(3) 0.6238(3) 0.0553(19) Uani 1 1 d . . . . .
C16 C 0.4488(7) 1.0070(3) 0.6033(3) 0.0563(19) Uani 1 1 d . . . . .
H16 H 0.428726 0.991522 0.565076 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3700(6) 1.0288(3) 0.6359(3) 0.0498(17) Uani 1 1 d . . . . .
C18 C 0.6388(7) 0.9865(4) 0.5854(4) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.7448(8) 0.9789(5) 0.6174(5) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.796008 0.965285 0.591522 0.136 Uiso 1 1 calc R U . . .
H19B H 0.733946 0.951510 0.638880 0.136 Uiso 1 1 calc R U . . .
H19C H 0.771985 1.015037 0.642199 0.136 Uiso 1 1 calc R U . . .
C20 C 0.6569(9) 1.0318(4) 0.5559(4) 0.087(3) Uani 1 1 d . . . . .
H20A H 0.679508 1.067391 0.582987 0.130 Uiso 1 1 calc R U . . .
H20B H 0.590817 1.036417 0.534052 0.130 Uiso 1 1 calc R U . . .
H20C H 0.711992 1.021081 0.531685 0.130 Uiso 1 1 calc R U . . .
C21 C 0.6007(8) 0.9319(4) 0.5426(4) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.654606 0.921051 0.517681 0.134 Uiso 1 1 calc R U . . .
H21B H 0.534338 0.937566 0.521597 0.134 Uiso 1 1 calc R U . . .
H21C H 0.588620 0.902142 0.561202 0.134 Uiso 1 1 calc R U . . .
C22 C 0.2551(6) 1.0303(3) 0.6127(3) 0.0528(18) Uani 1 1 d . . . . .
H22A H 0.253466 1.038850 0.576379 0.063 Uiso 1 1 calc R U . . .
H22B H 0.222398 1.061365 0.637221 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1734(6) 0.9520(3) 0.6498(3) 0.0498(17) Uani 1 1 d . . . . .
C24 C 0.1873(6) 0.9754(3) 0.6058(3) 0.0546(18) Uani 1 1 d . . . . .
C25 C 0.1369(6) 0.9487(3) 0.5536(3) 0.0595(19) Uani 1 1 d . . . . .
H25 H 0.145472 0.964615 0.523629 0.071 Uiso 1 1 calc R U . . .
C26 C 0.0736(7) 0.8985(3) 0.5446(4) 0.064(2) Uani 1 1 d . . . . .
C27 C 0.0645(7) 0.8762(3) 0.5895(4) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.023792 0.841738 0.583644 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1112(6) 0.9015(3) 0.6421(3) 0.0564(19) Uani 1 1 d . . . . .
C29 C 0.0164(7) 0.8711(4) 0.4868(4) 0.079(3) Uani 1 1 d . . . . .
C30 C 0.0274(10) 0.9054(6) 0.4452(4) 0.114(4) Uani 1 1 d . . . . .
H30A H 0.000545 0.942641 0.458706 0.171 Uiso 1 1 calc R U . . .
H30B H -0.013444 0.886169 0.410097 0.171 Uiso 1 1 calc R U . . .
H30C H 0.102317 0.909576 0.440073 0.171 Uiso 1 1 calc R U . . .
C31 C -0.1014(9) 0.8600(6) 0.4910(5) 0.109(4) Uani 1 1 d . . . . .
H31A H -0.108532 0.844462 0.522592 0.163 Uiso 1 1 calc R U . . .
H31B H -0.133839 0.833085 0.457295 0.163 Uiso 1 1 calc R U . . .
H31C H -0.137157 0.895337 0.495650 0.163 Uiso 1 1 calc R U . . .
C32 C 0.0636(11) 0.8114(6) 0.4666(6) 0.133(5) Uani 1 1 d . . . . .
H32A H 0.139142 0.816521 0.463193 0.200 Uiso 1 1 calc R U . . .
H32B H 0.025860 0.791510 0.430878 0.200 Uiso 1 1 calc R U . . .
H32C H 0.054978 0.789378 0.493436 0.200 Uiso 1 1 calc R U . . .
C33 C 0.1009(7) 0.8791(3) 0.6927(4) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.172032 0.868762 0.705566 0.080 Uiso 1 1 calc R U . . .
H33B H 0.080872 0.910522 0.722049 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0586(7) 0.7802(3) 0.7008(3) 0.0569(19) Uani 1 1 d . . . . .
C35 C 0.0246(7) 0.8299(3) 0.6877(4) 0.065(2) Uani 1 1 d . . . . .
C36 C -0.0823(8) 0.8334(5) 0.6743(6) 0.110(4) Uani 1 1 d . . . . .
H36 H -0.105634 0.866397 0.664803 0.132 Uiso 1 1 calc R U . . .
C37 C -0.1575(8) 0.7916(6) 0.6740(7) 0.136(6) Uani 1 1 d D . . . .
C38 C -0.1213(7) 0.7442(5) 0.6891(6) 0.102(4) Uani 1 1 d . . . . .
H38 H -0.171909 0.715465 0.690471 0.123 Uiso 1 1 calc R U . . .
C39 C -0.0152(7) 0.7370(3) 0.7021(4) 0.064(2) Uani 1 1 d . . . . .
C40 C -0.2745(12) 0.8030(9) 0.6700(8) 0.128(6) Uani 0.714(17) 1 d D U P B 1
C41 C -0.2962(13) 0.8194(9) 0.6143(10) 0.124(6) Uani 0.714(17) 1 d D U P B 1
H41A H -0.250569 0.852603 0.615141 0.185 Uiso 0.714(17) 1 calc R U P B 1
H41B H -0.280869 0.788037 0.584234 0.185 Uiso 0.714(17) 1 calc R U P B 1
H41C H -0.370685 0.827980 0.608374 0.185 Uiso 0.714(17) 1 calc R U P B 1
C42 C -0.3430(13) 0.7543(10) 0.6669(10) 0.141(6) Uani 0.714(17) 1 d D U P B 1
H42A H -0.417020 0.764331 0.664388 0.212 Uiso 0.714(17) 1 calc R U P B 1
H42B H -0.332361 0.724630 0.634303 0.212 Uiso 0.714(17) 1 calc R U P B 1
H42C H -0.326053 0.740653 0.699912 0.212 Uiso 0.714(17) 1 calc R U P B 1
C43 C -0.3031(19) 0.8544(11) 0.7157(12) 0.183(9) Uani 0.714(17) 1 d D U P B 1
H43A H -0.255813 0.887176 0.717199 0.275 Uiso 0.714(17) 1 calc R U P B 1
H43B H -0.376747 0.863123 0.707072 0.275 Uiso 0.714(17) 1 calc R U P B 1
H43C H -0.294630 0.845161 0.751337 0.275 Uiso 0.714(17) 1 calc R U P B 1
C40X C -0.266(2) 0.7789(17) 0.6337(14) 0.126(8) Uani 0.286(17) 1 d D U P B 2
C41X C -0.270(4) 0.794(2) 0.5763(19) 0.137(10) Uani 0.286(17) 1 d D U P B 2
H41D H -0.231844 0.830071 0.580948 0.205 Uiso 0.286(17) 1 calc R U P B 2
H41E H -0.235954 0.764478 0.550789 0.205 Uiso 0.286(17) 1 calc R U P B 2
H41F H -0.343683 0.795212 0.561572 0.205 Uiso 0.286(17) 1 calc R U P B 2
C42X C -0.324(3) 0.7241(18) 0.623(2) 0.146(11) Uani 0.286(17) 1 d D U P B 2
H42D H -0.282651 0.694992 0.601650 0.219 Uiso 0.286(17) 1 calc R U P B 2
H42E H -0.334400 0.715505 0.657671 0.219 Uiso 0.286(17) 1 calc R U P B 2
H42F H -0.392530 0.725095 0.601659 0.219 Uiso 0.286(17) 1 calc R U P B 2
C43X C -0.339(4) 0.821(2) 0.667(2) 0.141(9) Uani 0.286(17) 1 d D U P B 2
H43D H -0.305669 0.859182 0.676397 0.212 Uiso 0.286(17) 1 calc R U P B 2
H43E H -0.407748 0.819912 0.645235 0.212 Uiso 0.286(17) 1 calc R U P B 2
H43F H -0.349619 0.810321 0.701247 0.212 Uiso 0.286(17) 1 calc R U P B 2
C44 C 0.0197(6) 0.6848(3) 0.7192(3) 0.0568(19) Uani 1 1 d . . . . .
H44A H -0.041119 0.656624 0.710841 0.068 Uiso 1 1 calc R U . . .
H44B H 0.076113 0.668404 0.697145 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1690(6) 0.6989(3) 0.7964(3) 0.0543(19) Uani 1 1 d . . . . .
C46 C 0.0603(6) 0.6961(3) 0.7790(4) 0.0574(19) Uani 1 1 d . . . . .
C47 C -0.0074(7) 0.7036(3) 0.8188(4) 0.068(2) Uani 1 1 d . . . . .
H47 H -0.081649 0.699977 0.807675 0.081 Uiso 1 1 calc R U . . .
C48 C 0.0295(9) 0.7166(3) 0.8766(4) 0.074(3) Uani 1 1 d . . . . .
C49 C 0.1357(8) 0.7199(3) 0.8906(4) 0.068(2) Uani 1 1 d . . . . .
H49 H 0.161452 0.727653 0.928507 0.081 Uiso 1 1 calc R U . . .
C50 C 0.2092(7) 0.7128(3) 0.8532(3) 0.060(2) Uani 1 1 d . . . . .
C51 C -0.0495(15) 0.7187(7) 0.9181(8) 0.088(7) Uani 0.63(2) 1 d D . P C 1
C52 C -0.1174(17) 0.7690(9) 0.9169(9) 0.113(8) Uani 0.63(2) 1 d D . P C 1
H52A H -0.169177 0.771422 0.943384 0.169 Uiso 0.63(2) 1 calc R U P C 1
H52B H -0.071656 0.803714 0.926757 0.169 Uiso 0.63(2) 1 calc R U P C 1
H52C H -0.154851 0.764122 0.879969 0.169 Uiso 0.63(2) 1 calc R U P C 1
C53 C 0.0077(17) 0.7290(11) 0.9766(7) 0.124(8) Uani 0.63(2) 1 d D . P C 1
H53A H -0.044709 0.730231 1.002565 0.186 Uiso 0.63(2) 1 calc R U P C 1
H53B H 0.054665 0.698531 0.978563 0.186 Uiso 0.63(2) 1 calc R U P C 1
H53C H 0.049724 0.764944 0.986168 0.186 Uiso 0.63(2) 1 calc R U P C 1
C54 C -0.1182(19) 0.6633(8) 0.9063(9) 0.130(9) Uani 0.63(2) 1 d D . P C 1
H54A H -0.167868 0.666280 0.933788 0.195 Uiso 0.63(2) 1 calc R U P C 1
H54B H -0.157934 0.656034 0.869577 0.195 Uiso 0.63(2) 1 calc R U P C 1
H54C H -0.072383 0.632245 0.907951 0.195 Uiso 0.63(2) 1 calc R U P C 1
C51X C -0.043(3) 0.7306(12) 0.9229(14) 0.101(14) Uani 0.37(2) 1 d D . P C 2
C52X C -0.023(3) 0.7898(10) 0.9621(14) 0.108(12) Uani 0.37(2) 1 d D . P C 2
H52D H -0.038635 0.818069 0.941522 0.161 Uiso 0.37(2) 1 calc R U P C 2
H52E H -0.069927 0.793746 0.991181 0.161 Uiso 0.37(2) 1 calc R U P C 2
H52F H 0.050744 0.795131 0.978594 0.161 Uiso 0.37(2) 1 calc R U P C 2
C53X C -0.019(3) 0.6870(12) 0.9560(15) 0.110(12) Uani 0.37(2) 1 d D . P C 2
H53D H -0.031026 0.649094 0.931605 0.165 Uiso 0.37(2) 1 calc R U P C 2
H53E H 0.055329 0.692787 0.972550 0.165 Uiso 0.37(2) 1 calc R U P C 2
H53F H -0.065342 0.691401 0.985137 0.165 Uiso 0.37(2) 1 calc R U P C 2
C54X C -0.160(2) 0.7196(15) 0.8981(12) 0.109(11) Uani 0.37(2) 1 d D . P C 2
H54D H -0.178652 0.746758 0.876608 0.163 Uiso 0.37(2) 1 calc R U P C 2
H54E H -0.171181 0.681372 0.874243 0.163 Uiso 0.37(2) 1 calc R U P C 2
H54F H -0.205336 0.723714 0.927796 0.163 Uiso 0.37(2) 1 calc R U P C 2
C55 C 0.3265(7) 0.7198(3) 0.8701(3) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.364000 0.701817 0.838485 0.077 Uiso 1 1 calc R U . . .
H55B H 0.344920 0.700952 0.899890 0.077 Uiso 1 1 calc R U . . .
C56 C 0.3537(6) 0.8167(3) 0.8543(3) 0.0521(18) Uani 1 1 d . . . . .
C57 C 0.3618(7) 0.7814(3) 0.8898(3) 0.059(2) Uani 1 1 d . . . . .
C58 C 0.3995(10) 0.8043(4) 0.9439(4) 0.100(4) Uani 1 1 d . . . . .
H58 H 0.405126 0.780344 0.968211 0.120 Uiso 1 1 calc R U . . .
C59 C 0.4298(14) 0.8610(5) 0.9645(4) 0.130(6) Uani 1 1 d . . . . .
C60 C 0.4185(9) 0.8941(4) 0.9281(4) 0.088(3) Uani 1 1 d . . . . .
H60 H 0.437084 0.933179 0.941681 0.105 Uiso 1 1 calc R U . . .
C61 C 0.3823(7) 0.8745(3) 0.8734(3) 0.0579(19) Uani 1 1 d . . . . .
C62 C 0.512(2) 0.8752(6) 1.0176(7) 0.135(7) Uani 0.631(14) 1 d D U P D 1
C63 C 0.545(2) 0.9351(7) 1.0371(7) 0.132(7) Uani 0.631(14) 1 d D U P D 1
H63A H 0.482557 0.957342 1.034580 0.198 Uiso 0.631(14) 1 calc R U P D 1
H63B H 0.577085 0.943368 1.075373 0.198 Uiso 0.631(14) 1 calc R U P D 1
H63C H 0.596418 0.944830 1.014260 0.198 Uiso 0.631(14) 1 calc R U P D 1
C64 C 0.444(3) 0.8610(10) 1.0594(9) 0.167(8) Uani 0.631(14) 1 d D U P D 1
H64A H 0.420180 0.821070 1.047842 0.250 Uiso 0.631(14) 1 calc R U P D 1
H64B H 0.485244 0.869160 1.095712 0.250 Uiso 0.631(14) 1 calc R U P D 1
H64C H 0.381554 0.883842 1.061350 0.250 Uiso 0.631(14) 1 calc R U P D 1
C65 C 0.603(2) 0.8399(10) 1.0205(9) 0.180(9) Uani 0.631(14) 1 d D U P D 1
H65A H 0.578662 0.800132 1.007226 0.270 Uiso 0.631(14) 1 calc R U P D 1
H65B H 0.655343 0.848700 0.997555 0.270 Uiso 0.631(14) 1 calc R U P D 1
H65C H 0.636010 0.847238 1.058668 0.270 Uiso 0.631(14) 1 calc R U P D 1
C62X C 0.422(3) 0.8915(11) 1.0317(10) 0.136(8) Uani 0.369(14) 1 d D U P D 2
C63X C 0.419(4) 0.9526(11) 1.0454(11) 0.143(10) Uani 0.369(14) 1 d D U P D 2
H63D H 0.357358 0.962990 1.023842 0.214 Uiso 0.369(14) 1 calc R U P D 2
H63E H 0.412213 0.966557 1.084682 0.214 Uiso 0.369(14) 1 calc R U P D 2
H63F H 0.483824 0.969225 1.036977 0.214 Uiso 0.369(14) 1 calc R U P D 2
C64X C 0.325(4) 0.8723(14) 1.0560(12) 0.148(9) Uani 0.369(14) 1 d D U P D 2
H64D H 0.320908 0.831168 1.048764 0.223 Uiso 0.369(14) 1 calc R U P D 2
H64E H 0.332818 0.888905 1.095759 0.223 Uiso 0.369(14) 1 calc R U P D 2
H64F H 0.260468 0.884565 1.038869 0.223 Uiso 0.369(14) 1 calc R U P D 2
C65X C 0.510(3) 0.8683(16) 1.0604(17) 0.158(10) Uani 0.369(14) 1 d D U P D 2
H65D H 0.503867 0.827149 1.047887 0.237 Uiso 0.369(14) 1 calc R U P D 2
H65E H 0.577536 0.882457 1.052387 0.237 Uiso 0.369(14) 1 calc R U P D 2
H65F H 0.505925 0.879789 1.100092 0.237 Uiso 0.369(14) 1 calc R U P D 2
C66 C 0.3690(7) 0.9128(3) 0.8369(3) 0.059(2) Uani 1 1 d . . . . .
H66A H 0.319321 0.941395 0.851794 0.071 Uiso 1 1 calc R U . . .
H66B H 0.335604 0.890911 0.800341 0.071 Uiso 1 1 calc R U . . .
N1 N 0.3658(5) 0.8162(2) 0.6995(3) 0.0552(15) Uani 1 1 d D U . . .
C67 C 0.3925(7) 0.8513(3) 0.6847(3) 0.061(2) Uani 1 1 d D U . . .
C68 C 0.4273(9) 0.8994(3) 0.6645(5) 0.093(3) Uani 1 1 d D U . . .
H68A H 0.504368 0.906082 0.673032 0.139 Uiso 1 1 calc R U . . .
H68B H 0.392615 0.932951 0.682354 0.139 Uiso 1 1 calc R U . . .
H68C H 0.408000 0.890999 0.624612 0.139 Uiso 1 1 calc R U . . .
Ti1A Ti 0.37759(12) 0.52808(6) 0.73199(8) 0.0686(5) Uani 1 1 d D . . . .
Ti2A Ti 0.29254(10) 0.24551(5) 0.73443(6) 0.0544(4) Uani 1 1 d . . . . .
Cl1A Cl 0.4754(3) 0.60563(12) 0.79091(19) 0.1323(13) Uani 1 1 d . . . . .
Cl2A Cl 0.5295(6) 0.4783(3) 0.7322(11) 0.094(4) Uani 0.73(5) 1 d D . P E 1
Cl2Y Cl 0.5137(14) 0.4741(5) 0.7010(19) 0.074(7) Uani 0.27(5) 1 d D . P E 2
Cl4A Cl 0.15013(16) 0.17849(8) 0.68945(10) 0.0728(6) Uani 1 1 d . . . . .
O1A O 0.2973(5) 0.4779(2) 0.6781(3) 0.0775(17) Uani 1 1 d . . . . .
O2A O 0.2558(4) 0.58228(19) 0.7297(2) 0.0603(14) Uani 1 1 d . . . . .
H2A H 0.272071 0.621026 0.733042 0.072 Uiso 1 1 calc R U . . .
O3A O 0.3327(5) 0.5079(2) 0.7892(3) 0.0712(16) Uani 1 1 d . . . . .
O5A O 0.3899(4) 0.29376(19) 0.7821(2) 0.0620(14) Uani 1 1 d . . . . .
O6A O 0.3780(4) 0.18231(18) 0.7355(2) 0.0573(13) Uani 1 1 d . . . . .
O7A O 0.3325(5) 0.2581(2) 0.6728(3) 0.0690(15) Uani 1 1 d . . . . .
C1A C 0.2487(8) 0.4484(3) 0.6284(4) 0.069(2) Uani 1 1 d . . . . .
C2A C 0.2629(8) 0.3912(3) 0.6101(4) 0.072(3) Uani 1 1 d . . . . .
C3A C 0.2062(11) 0.3620(4) 0.5614(4) 0.100(4) Uani 1 1 d . . . . .
H3A H 0.216202 0.323035 0.548564 0.120 Uiso 1 1 calc R U . . .
C4A C 0.1355(11) 0.3864(4) 0.5304(5) 0.108(4) Uani 1 1 d D . . . .
C5A C 0.1234(10) 0.4446(4) 0.5506(4) 0.093(3) Uani 1 1 d . . . . .
H5A H 0.074817 0.462502 0.530144 0.111 Uiso 1 1 calc R U . . .
C6A C 0.1790(8) 0.4765(3) 0.5985(4) 0.074(2) Uani 1 1 d . . . . .
C7A C 0.088(2) 0.3531(7) 0.4729(7) 0.138(9) Uani 0.68(4) 1 d D U P F 1
C8A C 0.110(3) 0.3831(13) 0.4289(12) 0.170(11) Uani 0.68(4) 1 d D U P F 1
H8G H 0.078723 0.360421 0.392810 0.255 Uiso 0.68(4) 1 calc R U P F 1
H8H H 0.079236 0.419867 0.436707 0.255 Uiso 0.68(4) 1 calc R U P F 1
H8I H 0.187046 0.388426 0.428895 0.255 Uiso 0.68(4) 1 calc R U P F 1
C9A C -0.033(2) 0.3517(12) 0.4754(13) 0.172(10) Uani 0.68(4) 1 d D U P F 1
H9G H -0.049957 0.332671 0.503389 0.258 Uiso 0.68(4) 1 calc R U P F 1
H9H H -0.055752 0.390296 0.484903 0.258 Uiso 0.68(4) 1 calc R U P F 1
H9I H -0.069455 0.331392 0.439526 0.258 Uiso 0.68(4) 1 calc R U P F 1
C10A C 0.114(3) 0.2909(7) 0.4572(9) 0.128(10) Uani 0.68(4) 1 d D U P F 1
H10G H 0.098443 0.273384 0.486542 0.193 Uiso 0.68(4) 1 calc R U P F 1
H10H H 0.070061 0.271575 0.422925 0.193 Uiso 0.68(4) 1 calc R U P F 1
H10I H 0.188880 0.288083 0.452030 0.193 Uiso 0.68(4) 1 calc R U P F 1
C7Y C 0.040(4) 0.3616(14) 0.4852(19) 0.144(13) Uani 0.32(4) 1 d D U P F 2
C8Y C 0.062(5) 0.3775(16) 0.432(2) 0.130(14) Uani 0.32(4) 1 d D U P F 2
H8J H 0.069088 0.418553 0.438995 0.195 Uiso 0.32(4) 1 calc R U P F 2
H8K H 0.127099 0.361293 0.419970 0.195 Uiso 0.32(4) 1 calc R U P F 2
H8L H 0.002343 0.362853 0.403246 0.195 Uiso 0.32(4) 1 calc R U P F 2
C9Y C -0.076(4) 0.3785(19) 0.490(2) 0.143(13) Uani 0.32(4) 1 d D U P F 2
H9J H -0.099564 0.370173 0.523441 0.214 Uiso 0.32(4) 1 calc R U P F 2
H9K H -0.080094 0.418872 0.493166 0.214 Uiso 0.32(4) 1 calc R U P F 2
H9L H -0.122936 0.357235 0.457948 0.214 Uiso 0.32(4) 1 calc R U P F 2
C10Y C 0.029(6) 0.2966(14) 0.471(2) 0.147(15) Uani 0.32(4) 1 d D U P F 2
H10J H 0.014635 0.284659 0.504308 0.221 Uiso 0.32(4) 1 calc R U P F 2
H10K H -0.030203 0.282791 0.442260 0.221 Uiso 0.32(4) 1 calc R U P F 2
H10L H 0.094552 0.281231 0.458984 0.221 Uiso 0.32(4) 1 calc R U P F 2
C11A C 0.1593(8) 0.5372(3) 0.6212(4) 0.083(3) Uani 1 1 d . . . . .
H11C H 0.118237 0.551479 0.592489 0.099 Uiso 1 1 calc R U . . .
H11D H 0.227865 0.559532 0.632153 0.099 Uiso 1 1 calc R U . . .
C12A C 0.1514(6) 0.5622(3) 0.7235(4) 0.064(2) Uani 1 1 d . . . . .
C13A C 0.0988(7) 0.5439(3) 0.6703(5) 0.076(3) Uani 1 1 d . . . . .
C14A C -0.0076(8) 0.5271(4) 0.6651(5) 0.086(3) Uani 1 1 d . . . . .
H14A H -0.044861 0.514543 0.629234 0.103 Uiso 1 1 calc R U . . .
C15A C -0.0619(8) 0.5277(4) 0.7095(7) 0.094(4) Uani 1 1 d . . . . .
C16A C -0.0049(8) 0.5443(4) 0.7619(6) 0.085(3) Uani 1 1 d . . . . .
H16A H -0.040853 0.545172 0.793120 0.102 Uiso 1 1 calc R U . . .
C17A C 0.1016(7) 0.5594(3) 0.7696(5) 0.072(3) Uani 1 1 d . . . . .
C18A C -0.1810(10) 0.5150(5) 0.7064(8) 0.080(5) Uani 0.68(2) 1 d D U P G 1
C19A C -0.2336(15) 0.4949(9) 0.6461(9) 0.127(6) Uani 0.68(2) 1 d D U P G 1
H19D H -0.199999 0.461370 0.627207 0.191 Uiso 0.68(2) 1 calc R U P G 1
H19E H -0.309354 0.485751 0.645704 0.191 Uiso 0.68(2) 1 calc R U P G 1
H19F H -0.224697 0.524829 0.627380 0.191 Uiso 0.68(2) 1 calc R U P G 1
C20A C -0.2378(14) 0.5640(7) 0.7290(11) 0.103(6) Uani 0.68(2) 1 d D U P G 1
H20D H -0.218210 0.594711 0.712891 0.155 Uiso 0.68(2) 1 calc R U P G 1
H20E H -0.314292 0.554749 0.720380 0.155 Uiso 0.68(2) 1 calc R U P G 1
H20F H -0.219312 0.575789 0.768959 0.155 Uiso 0.68(2) 1 calc R U P G 1
C21A C -0.2006(16) 0.4644(8) 0.7261(13) 0.125(7) Uani 0.68(2) 1 d D U P G 1
H21D H -0.157968 0.434334 0.707948 0.187 Uiso 0.68(2) 1 calc R U P G 1
H21E H -0.180985 0.473151 0.765919 0.187 Uiso 0.68(2) 1 calc R U P G 1
H21F H -0.275965 0.452110 0.717340 0.187 Uiso 0.68(2) 1 calc R U P G 1
C18Y C -0.176(3) 0.5086(13) 0.6671(17) 0.104(7) Uani 0.32(2) 1 d D U P G 2
C19Y C -0.213(3) 0.4865(17) 0.6061(17) 0.117(9) Uani 0.32(2) 1 d D U P G 2
H19G H -0.172450 0.454510 0.590488 0.175 Uiso 0.32(2) 1 calc R U P G 2
H19H H -0.288835 0.474252 0.601183 0.175 Uiso 0.32(2) 1 calc R U P G 2
H19I H -0.203468 0.516307 0.587366 0.175 Uiso 0.32(2) 1 calc R U P G 2
C20Y C -0.239(3) 0.5561(13) 0.689(2) 0.098(8) Uani 0.32(2) 1 d D U P G 2
H20G H -0.213901 0.589176 0.677545 0.147 Uiso 0.32(2) 1 calc R U P G 2
H20H H -0.313535 0.546581 0.674347 0.147 Uiso 0.32(2) 1 calc R U P G 2
H20I H -0.231040 0.564389 0.728997 0.147 Uiso 0.32(2) 1 calc R U P G 2
C21Y C -0.213(3) 0.4574(12) 0.6840(19) 0.086(7) Uani 0.32(2) 1 d D U P G 2
H21G H -0.170282 0.425905 0.669286 0.129 Uiso 0.32(2) 1 calc R U P G 2
H21H H -0.205200 0.465444 0.724220 0.129 Uiso 0.32(2) 1 calc R U P G 2
H21I H -0.287695 0.447636 0.669570 0.129 Uiso 0.32(2) 1 calc R U P G 2
C22A C 0.1600(8) 0.5724(3) 0.8267(4) 0.075(3) Uani 1 1 d . . . . .
H22C H 0.115784 0.594407 0.853304 0.090 Uiso 1 1 calc R U . . .
H22D H 0.226585 0.595099 0.828342 0.090 Uiso 1 1 calc R U . . .
C23A C 0.2733(6) 0.4888(3) 0.8230(3) 0.0586(19) Uani 1 1 d . . . . .
C24A C 0.1847(7) 0.5176(3) 0.8411(4) 0.068(2) Uani 1 1 d . . . . .
C25A C 0.1232(8) 0.4934(4) 0.8719(4) 0.078(3) Uani 1 1 d . . . . .
H25A H 0.063741 0.512505 0.885155 0.094 Uiso 1 1 calc R U . . .
C26A C 0.1438(8) 0.4425(3) 0.8844(4) 0.071(2) Uani 1 1 d . . . . .
C27A C 0.2344(7) 0.4182(3) 0.8682(4) 0.066(2) Uani 1 1 d . . . . .
H27A H 0.252594 0.384817 0.878673 0.079 Uiso 1 1 calc R U . . .
C28A C 0.3006(6) 0.4392(3) 0.8376(4) 0.060(2) Uani 1 1 d . . . . .
C29A C 0.0712(10) 0.4157(4) 0.9174(5) 0.088(3) Uani 1 1 d . . . . .
C30A C -0.0277(12) 0.4470(5) 0.9294(6) 0.127(5) Uani 1 1 d . . . . .
H30D H -0.069321 0.428412 0.951064 0.190 Uiso 1 1 calc R U . . .
H30E H -0.070260 0.447062 0.894763 0.190 Uiso 1 1 calc R U . . .
H30F H -0.007559 0.485840 0.950238 0.190 Uiso 1 1 calc R U . . .
C31A C 0.1332(15) 0.4149(6) 0.9717(6) 0.146(6) Uani 1 1 d . . . . .
H31D H 0.149324 0.453553 0.994046 0.218 Uiso 1 1 calc R U . . .
H31E H 0.199518 0.396459 0.964998 0.218 Uiso 1 1 calc R U . . .
H31F H 0.090999 0.394151 0.991349 0.218 Uiso 1 1 calc R U . . .
C32A C 0.0377(11) 0.3567(4) 0.8866(6) 0.120(5) Uani 1 1 d . . . . .
H32D H 0.100453 0.334787 0.881038 0.180 Uiso 1 1 calc R U . . .
H32E H -0.000867 0.356590 0.850899 0.180 Uiso 1 1 calc R U . . .
H32F H -0.008594 0.340016 0.907711 0.180 Uiso 1 1 calc R U . . .
C33A C 0.3998(6) 0.4127(3) 0.8191(4) 0.060(2) Uani 1 1 d . . . . .
H33C H 0.382637 0.389825 0.780804 0.072 Uiso 1 1 calc R U . . .
H33D H 0.452192 0.443152 0.818729 0.072 Uiso 1 1 calc R U . . .
C34A C 0.4470(6) 0.3171(3) 0.8318(3) 0.059(2) Uani 1 1 d . . . . .
C35A C 0.4513(7) 0.3763(3) 0.8523(4) 0.066(2) Uani 1 1 d . . . . .
C36A C 0.5075(8) 0.3994(3) 0.9032(4) 0.077(3) Uani 1 1 d . . . . .
H36A H 0.507682 0.438903 0.918145 0.092 Uiso 1 1 calc R U . . .
C37A C 0.5637(8) 0.3678(4) 0.9335(4) 0.080(3) Uani 1 1 d . . . . .
C38A C 0.5597(8) 0.3102(3) 0.9115(4) 0.073(2) Uani 1 1 d . . . . .
H38A H 0.596580 0.287545 0.931869 0.088 Uiso 1 1 calc R U . . .
C39A C 0.5031(7) 0.2841(3) 0.8601(4) 0.064(2) Uani 1 1 d . . . . .
C40A C 0.6222(13) 0.3945(6) 0.9919(7) 0.102(4) Uani 0.743(14) 1 d D U P H 1
C41A C 0.6632(19) 0.4547(6) 0.9966(9) 0.138(6) Uani 0.743(14) 1 d D U P H 1
H41G H 0.603719 0.476997 0.988729 0.207 Uiso 0.743(14) 1 calc R U P H 1
H41H H 0.698112 0.471144 1.033865 0.207 Uiso 0.743(14) 1 calc R U P H 1
H41I H 0.714203 0.454461 0.970082 0.207 Uiso 0.743(14) 1 calc R U P H 1
C42A C 0.7180(13) 0.3632(6) 1.0045(7) 0.100(5) Uani 0.743(14) 1 d D U P H 1
H42G H 0.768943 0.365050 0.978414 0.150 Uiso 0.743(14) 1 calc R U P H 1
H42H H 0.751099 0.380399 1.041967 0.150 Uiso 0.743(14) 1 calc R U P H 1
H42I H 0.696199 0.323801 1.001143 0.150 Uiso 0.743(14) 1 calc R U P H 1
C43A C 0.5467(15) 0.3901(9) 1.0334(7) 0.139(6) Uani 0.743(14) 1 d D U P H 1
H43G H 0.482989 0.409974 1.026579 0.208 Uiso 0.743(14) 1 calc R U P H 1
H43H H 0.526670 0.350390 1.029776 0.208 Uiso 0.743(14) 1 calc R U P H 1
H43I H 0.581570 0.406988 1.070600 0.208 Uiso 0.743(14) 1 calc R U P H 1
C40Y C 0.635(3) 0.3982(15) 0.9883(17) 0.108(7) Uani 0.257(14) 1 d D U P H 2
C41Y C 0.593(4) 0.4547(17) 1.0147(19) 0.109(9) Uani 0.257(14) 1 d D U P H 2
H41J H 0.520341 0.448990 1.022518 0.163 Uiso 0.257(14) 1 calc R U P H 2
H41K H 0.638175 0.472256 1.049108 0.163 Uiso 0.257(14) 1 calc R U P H 2
H41L H 0.594241 0.479202 0.989591 0.163 Uiso 0.257(14) 1 calc R U P H 2
C42Y C 0.747(3) 0.4075(19) 0.9765(19) 0.119(8) Uani 0.257(14) 1 d D U P H 2
H42J H 0.748360 0.432837 0.952176 0.179 Uiso 0.257(14) 1 calc R U P H 2
H42K H 0.792412 0.424240 1.011049 0.179 Uiso 0.257(14) 1 calc R U P H 2
H42L H 0.774026 0.371356 0.958642 0.179 Uiso 0.257(14) 1 calc R U P H 2
C43Y C 0.640(4) 0.3588(17) 1.0259(17) 0.112(8) Uani 0.257(14) 1 d D U P H 2
H43J H 0.568647 0.351453 1.034887 0.168 Uiso 0.257(14) 1 calc R U P H 2
H43K H 0.668094 0.323368 1.007411 0.168 Uiso 0.257(14) 1 calc R U P H 2
H43L H 0.686480 0.376252 1.059818 0.168 Uiso 0.257(14) 1 calc R U P H 2
C44A C 0.5073(7) 0.2205(3) 0.8364(4) 0.071(3) Uani 1 1 d . . . . .
H44C H 0.551273 0.204737 0.863113 0.085 Uiso 1 1 calc R U . . .
H44D H 0.434761 0.202674 0.831331 0.085 Uiso 1 1 calc R U . . .
C45A C 0.4854(6) 0.1884(3) 0.7338(4) 0.061(2) Uani 1 1 d . . . . .
C46A C 0.5513(6) 0.2065(3) 0.7836(4) 0.062(2) Uani 1 1 d . . . . .
C47A C 0.6630(7) 0.2103(3) 0.7796(5) 0.074(3) Uani 1 1 d . . . . .
H47A H 0.709967 0.221400 0.812775 0.089 Uiso 1 1 calc R U . . .
C48A C 0.7064(7) 0.1988(3) 0.7308(5) 0.073(3) Uani 1 1 d . . . . .
C49A C 0.6351(6) 0.1828(3) 0.6832(5) 0.075(3) Uani 1 1 d . . . . .
H49A H 0.662716 0.173705 0.648826 0.090 Uiso 1 1 calc R U . . .
C50A C 0.5262(6) 0.1794(3) 0.6830(4) 0.065(2) Uani 1 1 d . . . . .
C51A C 0.8262(7) 0.2002(4) 0.7276(5) 0.094(3) Uani 1 1 d . . . . .
C52A C 0.8896(7) 0.2250(5) 0.7829(5) 0.098(4) Uani 1 1 d . . . . .
H52G H 0.865311 0.206683 0.810020 0.147 Uiso 1 1 calc R U . . .
H52H H 0.879804 0.265399 0.794328 0.147 Uiso 1 1 calc R U . . .
H52I H 0.964891 0.218906 0.780088 0.147 Uiso 1 1 calc R U . . .
C53A C 0.8566(8) 0.1415(5) 0.7027(6) 0.117(5) Uani 1 1 d . . . . .
H53G H 0.930248 0.142707 0.694630 0.176 Uiso 1 1 calc R U . . .
H53H H 0.809832 0.125237 0.668626 0.176 Uiso 1 1 calc R U . . .
H53I H 0.849633 0.118251 0.728647 0.176 Uiso 1 1 calc R U . . .
C54A C 0.8544(9) 0.2375(6) 0.6879(7) 0.127(5) Uani 1 1 d . . . . .
H54G H 0.931514 0.240799 0.688173 0.191 Uiso 1 1 calc R U . . .
H54H H 0.828008 0.275017 0.700499 0.191 Uiso 1 1 calc R U . . .
H54I H 0.821201 0.219872 0.650539 0.191 Uiso 1 1 calc R U . . .
C55A C 0.4537(6) 0.1678(3) 0.6291(4) 0.064(2) Uani 1 1 d . . . . .
H55C H 0.480601 0.137030 0.601456 0.077 Uiso 1 1 calc R U . . .
H55D H 0.381483 0.155873 0.634625 0.077 Uiso 1 1 calc R U . . .
C56A C 0.3912(6) 0.2651(3) 0.6325(3) 0.059(2) Uani 1 1 d . . . . .
C57A C 0.4503(6) 0.2201(3) 0.6090(4) 0.065(2) Uani 1 1 d . . . . .
C58A C 0.5128(7) 0.2282(4) 0.5698(4) 0.078(3) Uani 1 1 d . . . . .
H58A H 0.552638 0.197925 0.553061 0.093 Uiso 1 1 calc R U . . .
C59A C 0.5208(8) 0.2780(5) 0.5535(4) 0.089(3) Uani 1 1 d . . . . .
C60A C 0.4578(9) 0.3200(4) 0.5777(4) 0.083(3) Uani 1 1 d . . . . .
H60A H 0.458678 0.354230 0.566823 0.100 Uiso 1 1 calc R U . . .
C61A C 0.3932(8) 0.3141(4) 0.6174(4) 0.074(2) Uani 1 1 d . . . . .
C62A C 0.603(2) 0.2938(11) 0.5167(10) 0.109(6) Uani 0.59(2) 1 d D U P I 1
C63A C 0.710(2) 0.3053(14) 0.5557(11) 0.138(9) Uani 0.59(2) 1 d D U P I 1
H63H H 0.704081 0.337026 0.587243 0.207 Uiso 0.59(2) 1 calc R U P I 1
H63I H 0.726552 0.271755 0.568628 0.207 Uiso 0.59(2) 1 calc R U P I 1
H63J H 0.767550 0.314325 0.535597 0.207 Uiso 0.59(2) 1 calc R U P I 1
C64A C 0.612(2) 0.2437(11) 0.4664(7) 0.114(7) Uani 0.59(2) 1 d D U P I 1
H64H H 0.623871 0.209498 0.478973 0.171 Uiso 0.59(2) 1 calc R U P I 1
H64I H 0.545961 0.238244 0.441345 0.171 Uiso 0.59(2) 1 calc R U P I 1
H64J H 0.671337 0.251648 0.447265 0.171 Uiso 0.59(2) 1 calc R U P I 1
C65A C 0.585(2) 0.3486(10) 0.4978(11) 0.136(9) Uani 0.59(2) 1 d D U P I 1
H65H H 0.579360 0.379869 0.529972 0.204 Uiso 0.59(2) 1 calc R U P I 1
H65I H 0.643821 0.356953 0.478757 0.204 Uiso 0.59(2) 1 calc R U P I 1
H65J H 0.518446 0.343549 0.472837 0.204 Uiso 0.59(2) 1 calc R U P I 1
C62Y C 0.589(3) 0.2756(14) 0.5078(13) 0.113(9) Uani 0.41(2) 1 d D U P I 2
C63Y C 0.687(3) 0.3180(17) 0.530(2) 0.152(13) Uani 0.41(2) 1 d D U P I 2
H63K H 0.731910 0.316941 0.500830 0.228 Uiso 0.41(2) 1 calc R U P I 2
H63L H 0.662592 0.356067 0.542511 0.228 Uiso 0.41(2) 1 calc R U P I 2
H63M H 0.727449 0.307802 0.561025 0.228 Uiso 0.41(2) 1 calc R U P I 2
C64Y C 0.625(3) 0.2162(13) 0.4803(14) 0.128(10) Uani 0.41(2) 1 d D U P I 2
H64K H 0.668580 0.219035 0.451312 0.192 Uiso 0.41(2) 1 calc R U P I 2
H64L H 0.666328 0.201365 0.507954 0.192 Uiso 0.41(2) 1 calc R U P I 2
H64M H 0.562278 0.190871 0.464223 0.192 Uiso 0.41(2) 1 calc R U P I 2
C65Y C 0.517(3) 0.2993(19) 0.4659(13) 0.136(11) Uani 0.41(2) 1 d D U P I 2
H65K H 0.554634 0.299601 0.434093 0.205 Uiso 0.41(2) 1 calc R U P I 2
H65L H 0.451464 0.275472 0.453843 0.205 Uiso 0.41(2) 1 calc R U P I 2
H65M H 0.500290 0.337711 0.483508 0.205 Uiso 0.41(2) 1 calc R U P I 2
C66A C 0.3345(11) 0.3641(4) 0.6454(4) 0.096(4) Uani 1 1 d . . . . .
H66C H 0.291694 0.351837 0.671261 0.115 Uiso 1 1 calc R U . . .
H66D H 0.388023 0.393247 0.667650 0.115 Uiso 1 1 calc R U . . .
N1A N 0.1788(5) 0.3115(3) 0.7381(3) 0.0629(17) Uani 1 1 d D U . . .
C67A C 0.1207(7) 0.3424(3) 0.7358(4) 0.071(2) Uani 1 1 d D U . . .
C68A C 0.0556(9) 0.3915(4) 0.7347(5) 0.110(4) Uani 1 1 d D U . . .
H68D H 0.091551 0.425387 0.759943 0.165 Uiso 1 1 calc R U . . .
H68E H -0.013959 0.384757 0.746069 0.165 Uiso 1 1 calc R U . . .
H68F H 0.046220 0.396724 0.697335 0.165 Uiso 1 1 calc R U . . .
N2 N 0.7764(13) 0.3716(6) 0.7976(8) 0.210(8) Uani 1 1 d D U . . .
C69 C 0.7001(11) 0.3556(5) 0.7661(7) 0.136(5) Uani 1 1 d D U . . .
C70 C 0.6095(8) 0.3352(4) 0.7265(5) 0.089(3) Uani 1 1 d D U . . .
H70A H 0.573691 0.303361 0.735462 0.134 Uiso 1 1 calc R U . . .
H70B H 0.632187 0.323055 0.689823 0.134 Uiso 1 1 calc R U . . .
H70C H 0.560525 0.365348 0.727237 0.134 Uiso 1 1 calc R U . . .
N3 N 0.0877(12) 0.9087(8) 0.9444(5) 0.188(7) Uani 1 1 d D U . . .
C71 C 0.0904(10) 0.8830(6) 0.8990(5) 0.118(4) Uani 1 1 d D U . . .
C72 C 0.0893(8) 0.8536(4) 0.8432(4) 0.082(3) Uani 1 1 d D U . . .
H72A H 0.016876 0.850414 0.824518 0.123 Uiso 1 1 calc R U . . .
H72B H 0.114406 0.815897 0.841049 0.123 Uiso 1 1 calc R U . . .
H72C H 0.135947 0.874078 0.825369 0.123 Uiso 1 1 calc R U . . .
N4 N 0.4255(9) 0.5666(5) 0.6697(5) 0.115(3) Uani 1 1 d D U . . .
C73 C 0.4719(16) 0.5833(9) 0.6483(8) 0.169(6) Uani 1 1 d D U . . .
C74 C 0.5339(19) 0.5951(14) 0.6032(10) 0.295(12) Uani 1 1 d D U . . .
H74A H 0.575319 0.631025 0.617202 0.442 Uiso 1 1 calc R U . . .
H74B H 0.581833 0.564870 0.592241 0.442 Uiso 1 1 calc R U . . .
H74C H 0.484220 0.596806 0.571313 0.442 Uiso 1 1 calc R U . . .
N5 N 0.2196(4) 0.23430(18) 0.8102(2) 0.0327(11) Uani 1 1 d D U . . .
C75 C 0.2055(11) 0.2362(5) 0.8475(4) 0.104(4) Uani 1 1 d D U . . .
C76 C 0.180(2) 0.2330(9) 0.9047(6) 0.218(9) Uani 1 1 d D U . . .
H76A H 0.114402 0.251826 0.912605 0.327 Uiso 1 1 calc R U . . .
H76B H 0.238305 0.251684 0.932391 0.327 Uiso 1 1 calc R U . . .
H76C H 0.170698 0.193539 0.905451 0.327 Uiso 1 1 calc R U . . .
N6 N -0.0169(16) 1.1098(8) 0.8438(8) 0.203(7) Uani 1 1 d D U . . .
C77 C 0.016(2) 1.0953(12) 0.8853(9) 0.219(9) Uani 1 1 d D U . . .
C78 C 0.070(2) 1.0818(11) 0.9352(8) 0.250(11) Uani 1 1 d D U . . .
H78A H 0.019884 1.059820 0.949960 0.375 Uiso 1 1 calc R U . . .
H78B H 0.130988 1.059896 0.925591 0.375 Uiso 1 1 calc R U . . .
H78C H 0.093134 1.116766 0.962906 0.375 Uiso 1 1 calc R U . . .
N7 N -0.1433(17) 0.5540(15) 0.8741(14) 0.186(11) Uani 0.5 1 d D U P . .
C79 C -0.2340(18) 0.5362(14) 0.8733(11) 0.134(9) Uani 0.5 1 d D U P . .
C80 C -0.3465(16) 0.5312(15) 0.8736(11) 0.146(10) Uani 0.5 1 d D U P . .
H80A H -0.362397 0.530572 0.910467 0.219 Uiso 0.5 1 calc R U P . .
H80B H -0.375446 0.496215 0.847258 0.219 Uiso 0.5 1 calc R U P . .
H80C H -0.378554 0.563280 0.863112 0.219 Uiso 0.5 1 calc R U P . .
N8 N 0.4593(5) 0.7243(3) 0.7474(4) 0.074(2) Uani 1 1 d D U . . .
C81 C 0.5279(11) 0.7270(7) 0.7733(8) 0.147(5) Uani 1 1 d D U . . .
C82 C 0.6287(15) 0.7252(11) 0.8111(11) 0.258(11) Uani 1 1 d D U . . .
H82A H 0.628098 0.689530 0.821848 0.387 Uiso 1 1 calc R U . . .
H82B H 0.632261 0.756528 0.844058 0.387 Uiso 1 1 calc R U . . .
H82C H 0.690581 0.728346 0.791850 0.387 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.775(5) . ?
Ti1 O3 1.797(5) . ?
Ti1 O2 2.077(5) . ?
Ti1 O4 2.173(6) . ?
Ti1 Cl1 2.320(3) . ?
Ti1 Cl2 2.325(3) . ?
Ti2 O5 1.783(5) . ?
Ti2 O7 1.815(5) . ?
Ti2 O6 1.917(5) . ?
Ti2 N1 2.244(6) . ?
Ti2 N8 2.300(7) . ?
Ti2 Cl3 2.358(2) . ?
O1 C1 1.344(9) . ?
O2 C12 1.405(8) . ?
O2 H2 0.9500 . ?
O3 C23 1.351(8) . ?
O5 C34 1.344(9) . ?
O6 C45 1.363(9) . ?
O7 C56 1.348(8) . ?
C1 C2 1.395(10) . ?
C1 C6 1.398(10) . ?
C2 C3 1.365(11) . ?
C2 C66 1.524(11) . ?
C3 C4 1.398(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(13) . ?
C4 C7 1.579(19) . ?
C4 C7X 1.64(3) . ?
C5 C6 1.362(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.509(10) . ?
C7 C8 1.501(19) . ?
C7 C10 1.52(2) . ?
C7 C9 1.55(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7X C10X 1.50(2) . ?
C7X C8X 1.51(2) . ?
C7X C9X 1.54(3) . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.511(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.377(10) . ?
C12 C17 1.400(10) . ?
C13 C14 1.394(10) . ?
C14 C15 1.401(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(11) . ?
C15 C18 1.536(11) . ?
C16 C17 1.401(11) . ?
C16 H16 0.9500 . ?
C17 C22 1.519(11) . ?
C18 C20 1.511(13) . ?
C18 C21 1.526(12) . ?
C18 C19 1.537(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.541(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.398(10) . ?
C23 C28 1.412(10) . ?
C24 C25 1.396(10) . ?
C25 C26 1.409(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(12) . ?
C26 C29 1.540(12) . ?
C27 C28 1.380(11) . ?
C27 H27 0.9500 . ?
C28 C33 1.531(11) . ?
C29 C30 1.517(16) . ?
C29 C31 1.533(15) . ?
C29 C32 1.588(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.498(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.406(11) . ?
C34 C35 1.413(11) . ?
C35 C36 1.374(13) . ?
C36 C37 1.379(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(15) . ?
C37 C40 1.519(14) . ?
C37 C40X 1.594(19) . ?
C38 C39 1.380(12) . ?
C38 H38 0.9500 . ?
C39 C44 1.516(11) . ?
C40 C42 1.44(2) . ?
C40 C41 1.560(19) . ?
C40 C43 1.57(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40X C42X 1.46(3) . ?
C40X C43X 1.57(2) . ?
C40X C41X 1.58(2) . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.499(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.398(11) . ?
C45 C50 1.425(11) . ?
C46 C47 1.376(11) . ?
C47 C48 1.439(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.352(14) . ?
C48 C51 1.52(2) . ?
C48 C51X 1.55(4) . ?
C49 C50 1.385(12) . ?
C49 H49 0.9500 . ?
C50 C55 1.498(12) . ?
C51 C53 1.54(2) . ?
C51 C52 1.535(16) . ?
C51 C54 1.542(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51X C53X 1.54(3) . ?
C51X C52X 1.54(2) . ?
C51X C54X 1.540(19) . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.511(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.393(10) . ?
C56 C61 1.406(10) . ?
C57 C58 1.371(12) . ?
C58 C59 1.390(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(13) . ?
C59 C62 1.57(2) . ?
C59 C62X 1.69(3) . ?
C60 C61 1.370(11) . ?
C60 H60 0.9500 . ?
C61 C66 1.474(11) . ?
C62 C63 1.463(18) . ?
C62 C65 1.47(2) . ?
C62 C64 1.54(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C62X C63X 1.46(2) . ?
C62X C65X 1.47(2) . ?
C62X C64X 1.55(4) . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N1 C67 1.084(8) . ?
C67 C68 1.472(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Ti1A O3A 1.785(7) . ?
Ti1A O1A 1.792(6) . ?
Ti1A O2A 2.079(5) . ?
Ti1A N4 2.160(11) . ?
Ti1A Cl2Y 2.298(11) . ?
Ti1A Cl2A 2.317(6) . ?
Ti1A Cl1A 2.334(3) . ?
Ti2A O7A 1.784(6) . ?
Ti2A O5A 1.808(5) . ?
Ti2A O6A 1.927(5) . ?
Ti2A N1A 2.197(6) . ?
Ti2A N5 2.289(6) . ?
Ti2A Cl4A 2.393(2) . ?
O1A C1A 1.357(10) . ?
O2A C12A 1.379(9) . ?
O2A H2A 0.9500 . ?
O3A C23A 1.355(10) . ?
O5A C34A 1.362(9) . ?
O6A C45A 1.375(9) . ?
O7A C56A 1.367(10) . ?
C1A C2A 1.392(11) . ?
C1A C6A 1.408(13) . ?
C2A C3A 1.374(13) . ?
C2A C66A 1.493(14) . ?
C3A C4A 1.378(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.415(14) . ?
C4A C7A 1.527(16) . ?
C4A C7Y 1.572(19) . ?
C5A C6A 1.377(13) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.498(12) . ?
C7A C8A 1.526(13) . ?
C7A C10A 1.536(12) . ?
C7A C9A 1.546(15) . ?
C8A H8G 0.9800 . ?
C8A H8H 0.9800 . ?
C8A H8I 0.9800 . ?
C9A H9G 0.9800 . ?
C9A H9H 0.9800 . ?
C9A H9I 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
C7Y C8Y 1.543(14) . ?
C7Y C10Y 1.546(13) . ?
C7Y C9Y 1.556(16) . ?
C8Y H8J 0.9800 . ?
C8Y H8K 0.9800 . ?
C8Y H8L 0.9800 . ?
C9Y H9J 0.9800 . ?
C9Y H9K 0.9800 . ?
C9Y H9L 0.9800 . ?
C10Y H10J 0.9800 . ?
C10Y H10K 0.9800 . ?
C10Y H10L 0.9800 . ?
C11A C13A 1.509(15) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.395(14) . ?
C12A C17A 1.401(13) . ?
C13A C14A 1.383(13) . ?
C14A C15A 1.377(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.400(17) . ?
C15A C18A 1.525(16) . ?
C15A C18Y 1.68(4) . ?
C16A C17A 1.372(13) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.505(14) . ?
C18A C20A 1.449(18) . ?
C18A C21A 1.473(15) . ?
C18A C19A 1.551(17) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C18Y C20Y 1.46(2) . ?
C18Y C21Y 1.506(19) . ?
C18Y C19Y 1.52(2) . ?
C19Y H19G 0.9800 . ?
C19Y H19H 0.9800 . ?
C19Y H19I 0.9800 . ?
C20Y H20G 0.9800 . ?
C20Y H20H 0.9800 . ?
C20Y H20I 0.9800 . ?
C21Y H21G 0.9800 . ?
C21Y H21H 0.9800 . ?
C21Y H21I 0.9800 . ?
C22A C24A 1.517(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C28A 1.403(11) . ?
C23A C24A 1.405(12) . ?
C24A C25A 1.379(13) . ?
C25A C26A 1.393(12) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.369(12) . ?
C26A C29A 1.545(14) . ?
C27A C28A 1.374(12) . ?
C27A H27A 0.9500 . ?
C28A C33A 1.501(11) . ?
C29A C32A 1.490(14) . ?
C29A C30A 1.513(16) . ?
C29A C31A 1.514(18) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C35A 1.492(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C39A 1.378(11) . ?
C34A C35A 1.416(10) . ?
C35A C36A 1.381(12) . ?
C36A C37A 1.385(12) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.383(12) . ?
C37A C40A 1.55(2) . ?
C37A C40Y 1.57(4) . ?
C38A C39A 1.405(12) . ?
C38A H38A 0.9500 . ?
C39A C44A 1.533(10) . ?
C40A C42A 1.51(2) . ?
C40A C43A 1.517(16) . ?
C40A C41A 1.526(16) . ?
C41A H41G 0.9800 . ?
C41A H41H 0.9800 . ?
C41A H41I 0.9800 . ?
C42A H42G 0.9800 . ?
C42A H42H 0.9800 . ?
C42A H42I 0.9800 . ?
C43A H43G 0.9800 . ?
C43A H43H 0.9800 . ?
C43A H43I 0.9800 . ?
C40Y C42Y 1.51(3) . ?
C40Y C43Y 1.51(2) . ?
C40Y C41Y 1.522(19) . ?
C41Y H41J 0.9800 . ?
C41Y H41K 0.9800 . ?
C41Y H41L 0.9800 . ?
C42Y H42J 0.9800 . ?
C42Y H42K 0.9800 . ?
C42Y H42L 0.9800 . ?
C43Y H43J 0.9800 . ?
C43Y H43K 0.9800 . ?
C43Y H43L 0.9800 . ?
C44A C46A 1.470(13) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.401(12) . ?
C45A C50A 1.406(13) . ?
C46A C47A 1.436(12) . ?
C47A C48A 1.376(14) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.390(13) . ?
C48A C51A 1.533(13) . ?
C49A C50A 1.382(11) . ?
C49A H49A 0.9500 . ?
C50A C55A 1.520(12) . ?
C51A C53A 1.505(14) . ?
C51A C52A 1.509(15) . ?
C51A C54A 1.580(18) . ?
C52A H52G 0.9800 . ?
C52A H52H 0.9800 . ?
C52A H52I 0.9800 . ?
C53A H53G 0.9800 . ?
C53A H53H 0.9800 . ?
C53A H53I 0.9800 . ?
C54A H54G 0.9800 . ?
C54A H54H 0.9800 . ?
C54A H54I 0.9800 . ?
C55A C57A 1.497(12) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C61A 1.352(12) . ?
C56A C57A 1.401(11) . ?
C57A C58A 1.381(13) . ?
C58A C59A 1.390(15) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.387(15) . ?
C59A C62Y 1.51(4) . ?
C59A C62A 1.58(3) . ?
C60A C61A 1.394(14) . ?
C60A H60A 0.9500 . ?
C61A C66A 1.520(13) . ?
C62A C64A 1.55(3) . ?
C62A C65A 1.55(2) . ?
C62A C63A 1.56(2) . ?
C63A H63H 0.9800 . ?
C63A H63I 0.9800 . ?
C63A H63J 0.9800 . ?
C64A H64H 0.9800 . ?
C64A H64I 0.9800 . ?
C64A H64J 0.9800 . ?
C65A H65H 0.9800 . ?
C65A H65I 0.9800 . ?
C65A H65J 0.9800 . ?
C62Y C63Y 1.56(2) . ?
C62Y C65Y 1.56(2) . ?
C62Y C64Y 1.56(3) . ?
C63Y H63K 0.9800 . ?
C63Y H63L 0.9800 . ?
C63Y H63M 0.9800 . ?
C64Y H64K 0.9800 . ?
C64Y H64L 0.9800 . ?
C64Y H64M 0.9800 . ?
C65Y H65K 0.9800 . ?
C65Y H65L 0.9800 . ?
C65Y H65M 0.9800 . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
N1A C67A 1.084(8) . ?
C67A C68A 1.489(10) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
N2 C69 1.177(12) . ?
C69 C70 1.430(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N3 C71 1.171(12) . ?
C71 C72 1.416(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N4 C73 0.986(11) . ?
C73 C74 1.533(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N5 C75 0.968(9) . ?
C75 C76 1.537(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N6 C77 1.225(15) . ?
C77 C78 1.486(16) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N7 C79 1.216(16) . ?
C79 C80 1.432(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N8 C81 1.023(10) . ?
C81 C82 1.522(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O3 97.5(3) . . ?
O1 Ti1 O2 91.9(2) . . ?
O3 Ti1 O2 88.2(2) . . ?
O1 Ti1 O4 172.3(3) . . ?
O3 Ti1 O4 87.7(2) . . ?
O2 Ti1 O4 82.5(2) . . ?
O1 Ti1 Cl1 90.3(2) . . ?
O3 Ti1 Cl1 168.72(18) . . ?
O2 Ti1 Cl1 83.39(15) . . ?
O4 Ti1 Cl1 83.7(2) . . ?
O1 Ti1 Cl2 98.14(18) . . ?
O3 Ti1 Cl2 97.57(19) . . ?
O2 Ti1 Cl2 167.62(16) . . ?
O4 Ti1 Cl2 86.8(2) . . ?
Cl1 Ti1 Cl2 89.36(11) . . ?
O5 Ti2 O7 97.3(2) . . ?
O5 Ti2 O6 97.9(2) . . ?
O7 Ti2 O6 92.8(2) . . ?
O5 Ti2 N1 89.1(2) . . ?
O7 Ti2 N1 89.4(2) . . ?
O6 Ti2 N1 172.2(2) . . ?
O5 Ti2 N8 172.4(2) . . ?
O7 Ti2 N8 85.3(3) . . ?
O6 Ti2 N8 89.1(2) . . ?
N1 Ti2 N8 83.7(2) . . ?
O5 Ti2 Cl3 96.6(2) . . ?
O7 Ti2 Cl3 165.6(2) . . ?
O6 Ti2 Cl3 88.89(16) . . ?
N1 Ti2 Cl3 87.10(17) . . ?
N8 Ti2 Cl3 80.4(2) . . ?
C1 O1 Ti1 172.4(5) . . ?
C12 O2 Ti1 118.4(4) . . ?
C12 O2 H2 120.8 . . ?
Ti1 O2 H2 120.8 . . ?
C23 O3 Ti1 159.9(4) . . ?
C34 O5 Ti2 165.5(5) . . ?
C45 O6 Ti2 117.5(4) . . ?
C56 O7 Ti2 161.3(5) . . ?
O1 C1 C2 118.9(7) . . ?
O1 C1 C6 119.8(7) . . ?
C2 C1 C6 121.3(7) . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 C66 123.4(7) . . ?
C1 C2 C66 118.5(7) . . ?
C2 C3 C4 122.2(8) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.5(9) . . ?
C5 C4 C7 118.1(10) . . ?
C3 C4 C7 121.8(11) . . ?
C5 C4 C7X 120.5(15) . . ?
C3 C4 C7X 114.4(13) . . ?
C6 C5 C4 122.8(9) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 118.0(7) . . ?
C5 C6 C11 121.8(7) . . ?
C1 C6 C11 120.2(7) . . ?
C8 C7 C10 109(2) . . ?
C8 C7 C9 108.3(14) . . ?
C10 C7 C9 105.3(15) . . ?
C8 C7 C4 110.3(12) . . ?
C10 C7 C4 116.7(14) . . ?
C9 C7 C4 107.0(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10X C7X C8X 112(3) . . ?
C10X C7X C9X 108(2) . . ?
C8X C7X C9X 106(2) . . ?
C10X C7X C4 90(2) . . ?
C8X C7X C4 118(2) . . ?
C9X C7X C4 121(2) . . ?
C7X C8X H8D 109.5 . . ?
C7X C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7X C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7X C9X H9D 109.5 . . ?
C7X C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7X C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7X C10X H10D 109.5 . . ?
C7X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C6 C11 C13 110.7(6) . . ?
C6 C11 H11A 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C17 122.3(7) . . ?
C13 C12 O2 119.6(6) . . ?
C17 C12 O2 118.1(6) . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 C11 123.5(7) . . ?
C14 C13 C11 117.8(7) . . ?
C13 C14 C15 121.7(7) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.0(7) . . ?
C16 C15 C18 121.2(7) . . ?
C14 C15 C18 121.7(7) . . ?
C15 C16 C17 123.5(7) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C12 C17 C16 116.4(7) . . ?
C12 C17 C22 120.5(7) . . ?
C16 C17 C22 123.0(7) . . ?
C20 C18 C21 108.6(8) . . ?
C20 C18 C15 106.8(7) . . ?
C21 C18 C15 111.3(7) . . ?
C20 C18 C19 108.0(8) . . ?
C21 C18 C19 110.1(8) . . ?
C15 C18 C19 111.9(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 114.6(6) . . ?
C17 C22 H22A 108.6 . . ?
C24 C22 H22A 108.6 . . ?
C17 C22 H22B 108.6 . . ?
C24 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 C24 120.6(6) . . ?
O3 C23 C28 118.2(7) . . ?
C24 C23 C28 121.2(7) . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 C22 118.2(7) . . ?
C23 C24 C22 122.6(7) . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 117.5(8) . . ?
C27 C26 C29 122.9(8) . . ?
C25 C26 C29 119.6(8) . . ?
C28 C27 C26 123.7(7) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C23 117.4(7) . . ?
C27 C28 C33 125.2(7) . . ?
C23 C28 C33 117.4(7) . . ?
C30 C29 C31 109.5(10) . . ?
C30 C29 C26 114.3(8) . . ?
C31 C29 C26 109.0(8) . . ?
C30 C29 C32 110.2(10) . . ?
C31 C29 C32 106.7(9) . . ?
C26 C29 C32 106.9(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 118.9(8) . . ?
C35 C33 H33A 107.6 . . ?
C28 C33 H33A 107.6 . . ?
C35 C33 H33B 107.6 . . ?
C28 C33 H33B 107.6 . . ?
H33A C33 H33B 107.0 . . ?
O5 C34 C39 119.3(7) . . ?
O5 C34 C35 120.0(7) . . ?
C39 C34 C35 120.7(8) . . ?
C36 C35 C34 117.7(8) . . ?
C36 C35 C33 120.8(7) . . ?
C34 C35 C33 121.3(8) . . ?
C35 C36 C37 123.7(9) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C36 C37 C38 117.0(9) . . ?
C36 C37 C40 120.3(12) . . ?
C38 C37 C40 121.3(12) . . ?
C36 C37 C40X 123.8(17) . . ?
C38 C37 C40X 112.8(18) . . ?
C39 C38 C37 122.9(9) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C34 118.0(8) . . ?
C38 C39 C44 120.7(8) . . ?
C34 C39 C44 121.3(8) . . ?
C42 C40 C37 113.4(15) . . ?
C42 C40 C41 107.6(14) . . ?
C37 C40 C41 103.9(12) . . ?
C42 C40 C43 110.6(15) . . ?
C37 C40 C43 114.1(16) . . ?
C41 C40 C43 106.6(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42X C40X C43X 104(2) . . ?
C42X C40X C41X 106(2) . . ?
C43X C40X C41X 105(2) . . ?
C42X C40X C37 120(3) . . ?
C43X C40X C37 101(3) . . ?
C41X C40X C37 119(3) . . ?
C40X C41X H41D 109.5 . . ?
C40X C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40X C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40X C42X H42D 109.5 . . ?
C40X C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40X C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40X C43X H43D 109.5 . . ?
C40X C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40X C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C46 C44 C39 113.2(6) . . ?
C46 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C46 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
O6 C45 C46 119.8(7) . . ?
O6 C45 C50 118.6(7) . . ?
C46 C45 C50 121.7(7) . . ?
C47 C46 C45 117.4(8) . . ?
C47 C46 C44 121.6(8) . . ?
C45 C46 C44 121.0(7) . . ?
C46 C47 C48 122.8(9) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C49 C48 C47 116.7(8) . . ?
C49 C48 C51 122.9(11) . . ?
C47 C48 C51 119.9(12) . . ?
C49 C48 C51X 118.6(14) . . ?
C47 C48 C51X 124.5(14) . . ?
C48 C49 C50 124.2(9) . . ?
C48 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
C49 C50 C45 117.1(8) . . ?
C49 C50 C55 123.0(8) . . ?
C45 C50 C55 119.9(7) . . ?
C48 C51 C53 111.0(15) . . ?
C48 C51 C52 107.7(13) . . ?
C53 C51 C52 107.1(15) . . ?
C48 C51 C54 111.9(14) . . ?
C53 C51 C54 107.3(15) . . ?
C52 C51 C54 111.8(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53X C51X C52X 109(2) . . ?
C53X C51X C54X 107(2) . . ?
C52X C51X C54X 111(3) . . ?
C53X C51X C48 104(2) . . ?
C52X C51X C48 116(2) . . ?
C54X C51X C48 110(2) . . ?
C51X C52X H52D 109.5 . . ?
C51X C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51X C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51X C53X H53D 109.5 . . ?
C51X C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51X C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51X C54X H54D 109.5 . . ?
C51X C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51X C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C50 C55 C57 110.3(7) . . ?
C50 C55 H55A 109.6 . . ?
C57 C55 H55A 109.6 . . ?
C50 C55 H55B 109.6 . . ?
C57 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O7 C56 C57 120.3(6) . . ?
O7 C56 C61 118.6(6) . . ?
C57 C56 C61 121.1(7) . . ?
C58 C57 C56 118.5(7) . . ?
C58 C57 C55 120.2(7) . . ?
C56 C57 C55 121.3(7) . . ?
C57 C58 C59 122.5(8) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C60 C59 C58 116.6(9) . . ?
C60 C59 C62 123.7(12) . . ?
C58 C59 C62 114.8(11) . . ?
C60 C59 C62X 118.2(13) . . ?
C58 C59 C62X 119.0(14) . . ?
C61 C60 C59 124.5(8) . . ?
C61 C60 H60 117.8 . . ?
C59 C60 H60 117.8 . . ?
C60 C61 C56 116.8(7) . . ?
C60 C61 C66 121.5(7) . . ?
C56 C61 C66 121.7(7) . . ?
C63 C62 C65 112(2) . . ?
C63 C62 C64 106.9(16) . . ?
C65 C62 C64 103.5(16) . . ?
C63 C62 C59 113.2(13) . . ?
C65 C62 C59 119.3(15) . . ?
C64 C62 C59 100(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63X C62X C65X 117(2) . . ?
C63X C62X C64X 103(2) . . ?
C65X C62X C64X 102(2) . . ?
C63X C62X C59 115(2) . . ?
C65X C62X C59 104(2) . . ?
C64X C62X C59 116(2) . . ?
C62X C63X H63D 109.5 . . ?
C62X C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
C62X C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
C62X C64X H64D 109.5 . . ?
C62X C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C62X C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C62X C65X H65D 109.5 . . ?
C62X C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
C62X C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C61 C66 C2 115.4(7) . . ?
C61 C66 H66A 108.4 . . ?
C2 C66 H66A 108.4 . . ?
C61 C66 H66B 108.4 . . ?
C2 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C67 N1 Ti2 171.5(7) . . ?
N1 C67 C68 179.2(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3A Ti1A O1A 98.4(3) . . ?
O3A Ti1A O2A 91.7(2) . . ?
O1A Ti1A O2A 87.0(2) . . ?
O3A Ti1A N4 170.3(3) . . ?
O1A Ti1A N4 87.6(4) . . ?
O2A Ti1A N4 80.9(3) . . ?
O3A Ti1A Cl2Y 109.9(10) . . ?
O1A Ti1A Cl2Y 83.8(9) . . ?
O2A Ti1A Cl2Y 157.5(11) . . ?
N4 Ti1A Cl2Y 78.2(9) . . ?
O3A Ti1A Cl2A 94.7(6) . . ?
O1A Ti1A Cl2A 97.7(5) . . ?
O2A Ti1A Cl2A 171.4(2) . . ?
N4 Ti1A Cl2A 92.0(5) . . ?
O3A Ti1A Cl1A 90.7(2) . . ?
O1A Ti1A Cl1A 168.6(2) . . ?
O2A Ti1A Cl1A 85.71(17) . . ?
N4 Ti1A Cl1A 82.6(4) . . ?
Cl2Y Ti1A Cl1A 99.8(7) . . ?
Cl2A Ti1A Cl1A 88.5(4) . . ?
O7A Ti2A O5A 97.2(3) . . ?
O7A Ti2A O6A 96.4(2) . . ?
O5A Ti2A O6A 92.2(2) . . ?
O7A Ti2A N1A 90.2(3) . . ?
O5A Ti2A N1A 91.4(2) . . ?
O6A Ti2A N1A 172.0(3) . . ?
O7A Ti2A N5 172.1(2) . . ?
O5A Ti2A N5 86.3(2) . . ?
O6A Ti2A N5 90.5(2) . . ?
N1A Ti2A N5 82.6(2) . . ?
O7A Ti2A Cl4A 95.4(2) . . ?
O5A Ti2A Cl4A 167.3(2) . . ?
O6A Ti2A Cl4A 86.99(15) . . ?
N1A Ti2A Cl4A 87.93(18) . . ?
N5 Ti2A Cl4A 81.03(14) . . ?
C1A O1A Ti1A 163.6(6) . . ?
C12A O2A Ti1A 120.3(4) . . ?
C12A O2A H2A 119.9 . . ?
Ti1A O2A H2A 119.9 . . ?
C23A O3A Ti1A 164.1(6) . . ?
C34A O5A Ti2A 155.6(5) . . ?
C45A O6A Ti2A 119.2(4) . . ?
C56A O7A Ti2A 163.4(6) . . ?
O1A C1A C2A 119.7(8) . . ?
O1A C1A C6A 118.1(7) . . ?
C2A C1A C6A 122.0(9) . . ?
C3A C2A C1A 118.0(9) . . ?
C3A C2A C66A 123.3(8) . . ?
C1A C2A C66A 118.7(8) . . ?
C2A C3A C4A 123.3(9) . . ?
C2A C3A H3A 118.3 . . ?
C4A C3A H3A 118.3 . . ?
C3A C4A C5A 116.7(9) . . ?
C3A C4A C7A 119.7(12) . . ?
C5A C4A C7A 122.8(12) . . ?
C3A C4A C7Y 132.7(15) . . ?
C5A C4A C7Y 108.0(17) . . ?
C6A C5A C4A 122.9(10) . . ?
C6A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?
C5A C6A C1A 117.0(8) . . ?
C5A C6A C11A 121.9(9) . . ?
C1A C6A C11A 120.8(8) . . ?
C8A C7A C4A 112.2(18) . . ?
C8A C7A C10A 112.3(16) . . ?
C4A C7A C10A 115.5(14) . . ?
C8A C7A C9A 107.2(17) . . ?
C4A C7A C9A 104.3(18) . . ?
C10A C7A C9A 104.4(15) . . ?
C7A C8A H8G 109.5 . . ?
C7A C8A H8H 109.5 . . ?
H8G C8A H8H 109.5 . . ?
C7A C8A H8I 109.5 . . ?
H8G C8A H8I 109.5 . . ?
H8H C8A H8I 109.5 . . ?
C7A C9A H9G 109.5 . . ?
C7A C9A H9H 109.5 . . ?
H9G C9A H9H 109.5 . . ?
C7A C9A H9I 109.5 . . ?
H9G C9A H9I 109.5 . . ?
H9H C9A H9I 109.5 . . ?
C7A C10A H10G 109.5 . . ?
C7A C10A H10H 109.5 . . ?
H10G C10A H10H 109.5 . . ?
C7A C10A H10I 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
C8Y C7Y C10Y 107(2) . . ?
C8Y C7Y C9Y 102(2) . . ?
C10Y C7Y C9Y 103(2) . . ?
C8Y C7Y C4A 108(4) . . ?
C10Y C7Y C4A 112(3) . . ?
C9Y C7Y C4A 124(3) . . ?
C7Y C8Y H8J 109.5 . . ?
C7Y C8Y H8K 109.5 . . ?
H8J C8Y H8K 109.5 . . ?
C7Y C8Y H8L 109.5 . . ?
H8J C8Y H8L 109.5 . . ?
H8K C8Y H8L 109.5 . . ?
C7Y C9Y H9J 109.5 . . ?
C7Y C9Y H9K 109.5 . . ?
H9J C9Y H9K 109.5 . . ?
C7Y C9Y H9L 109.5 . . ?
H9J C9Y H9L 109.5 . . ?
H9K C9Y H9L 109.5 . . ?
C7Y C10Y H10J 109.5 . . ?
C7Y C10Y H10K 109.5 . . ?
H10J C10Y H10K 109.5 . . ?
C7Y C10Y H10L 109.5 . . ?
H10J C10Y H10L 109.5 . . ?
H10K C10Y H10L 109.5 . . ?
C6A C11A C13A 110.3(8) . . ?
C6A C11A H11C 109.6 . . ?
C13A C11A H11C 109.6 . . ?
C6A C11A H11D 109.6 . . ?
C13A C11A H11D 109.6 . . ?
H11C C11A H11D 108.1 . . ?
O2A C12A C13A 118.2(9) . . ?
O2A C12A C17A 120.3(8) . . ?
C13A C12A C17A 121.6(8) . . ?
C14A C13A C12A 117.2(10) . . ?
C14A C13A C11A 122.1(11) . . ?
C12A C13A C11A 120.4(8) . . ?
C15A C14A C13A 123.1(11) . . ?
C15A C14A H14A 118.5 . . ?
C13A C14A H14A 118.5 . . ?
C14A C15A C16A 117.7(10) . . ?
C14A C15A C18A 125.3(14) . . ?
C16A C15A C18A 117.0(13) . . ?
C14A C15A C18Y 90.2(17) . . ?
C16A C15A C18Y 152.0(17) . . ?
C17A C16A C15A 121.9(11) . . ?
C17A C16A H16A 119.1 . . ?
C15A C16A H16A 119.1 . . ?
C16A C17A C12A 118.2(11) . . ?
C16A C17A C22A 119.2(10) . . ?
C12A C17A C22A 122.6(8) . . ?
C20A C18A C21A 117.1(14) . . ?
C20A C18A C15A 113.3(12) . . ?
C21A C18A C15A 109.8(11) . . ?
C20A C18A C19A 103.4(12) . . ?
C21A C18A C19A 100.6(15) . . ?
C15A C18A C19A 111.6(14) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20Y C18Y C21Y 110(2) . . ?
C20Y C18Y C19Y 108(2) . . ?
C21Y C18Y C19Y 96(2) . . ?
C20Y C18Y C15A 100(2) . . ?
C21Y C18Y C15A 101(2) . . ?
C19Y C18Y C15A 140(3) . . ?
C18Y C19Y H19G 109.5 . . ?
C18Y C19Y H19H 109.5 . . ?
H19G C19Y H19H 109.5 . . ?
C18Y C19Y H19I 109.5 . . ?
H19G C19Y H19I 109.5 . . ?
H19H C19Y H19I 109.5 . . ?
C18Y C20Y H20G 109.5 . . ?
C18Y C20Y H20H 109.5 . . ?
H20G C20Y H20H 109.5 . . ?
C18Y C20Y H20I 109.5 . . ?
H20G C20Y H20I 109.5 . . ?
H20H C20Y H20I 109.5 . . ?
C18Y C21Y H21G 109.5 . . ?
C18Y C21Y H21H 109.5 . . ?
H21G C21Y H21H 109.5 . . ?
C18Y C21Y H21I 109.5 . . ?
H21G C21Y H21I 109.5 . . ?
H21H C21Y H21I 109.5 . . ?
C17A C22A C24A 108.7(7) . . ?
C17A C22A H22C 109.9 . . ?
C24A C22A H22C 109.9 . . ?
C17A C22A H22D 109.9 . . ?
C24A C22A H22D 109.9 . . ?
H22C C22A H22D 108.3 . . ?
O3A C23A C28A 118.4(7) . . ?
O3A C23A C24A 120.0(7) . . ?
C28A C23A C24A 121.6(8) . . ?
C25A C24A C23A 116.9(8) . . ?
C25A C24A C22A 122.8(8) . . ?
C23A C24A C22A 120.3(8) . . ?
C24A C25A C26A 123.3(9) . . ?
C24A C25A H25A 118.3 . . ?
C26A C25A H25A 118.3 . . ?
C27A C26A C25A 116.8(9) . . ?
C27A C26A C29A 121.2(8) . . ?
C25A C26A C29A 121.9(9) . . ?
C26A C27A C28A 123.8(8) . . ?
C26A C27A H27A 118.1 . . ?
C28A C27A H27A 118.1 . . ?
C27A C28A C23A 117.3(8) . . ?
C27A C28A C33A 124.3(7) . . ?
C23A C28A C33A 118.4(8) . . ?
C32A C29A C30A 108.0(11) . . ?
C32A C29A C31A 108.7(11) . . ?
C30A C29A C31A 108.1(11) . . ?
C32A C29A C26A 109.8(9) . . ?
C30A C29A C26A 113.6(9) . . ?
C31A C29A C26A 108.5(10) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C35A C33A C28A 117.0(8) . . ?
C35A C33A H33C 108.0 . . ?
C28A C33A H33C 108.0 . . ?
C35A C33A H33D 108.0 . . ?
C28A C33A H33D 108.0 . . ?
H33C C33A H33D 107.3 . . ?
O5A C34A C39A 120.7(6) . . ?
O5A C34A C35A 118.4(7) . . ?
C39A C34A C35A 120.8(7) . . ?
C36A C35A C34A 117.9(7) . . ?
C36A C35A C33A 121.0(7) . . ?
C34A C35A C33A 121.1(7) . . ?
C35A C36A C37A 123.0(8) . . ?
C35A C36A H36A 118.5 . . ?
C37A C36A H36A 118.5 . . ?
C38A C37A C36A 117.3(8) . . ?
C38A C37A C40A 120.6(9) . . ?
C36A C37A C40A 122.0(9) . . ?
C38A C37A C40Y 123.0(14) . . ?
C36A C37A C40Y 119.6(14) . . ?
C37A C38A C39A 122.4(8) . . ?
C37A C38A H38A 118.8 . . ?
C39A C38A H38A 118.8 . . ?
C34A C39A C38A 118.3(7) . . ?
C34A C39A C44A 121.8(7) . . ?
C38A C39A C44A 119.9(7) . . ?
C42A C40A C43A 106.9(13) . . ?
C42A C40A C41A 106.1(13) . . ?
C43A C40A C41A 113.4(17) . . ?
C42A C40A C37A 111.9(12) . . ?
C43A C40A C37A 107.9(12) . . ?
C41A C40A C37A 110.6(12) . . ?
C40A C41A H41G 109.5 . . ?
C40A C41A H41H 109.5 . . ?
H41G C41A H41H 109.5 . . ?
C40A C41A H41I 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C40A C42A H42G 109.5 . . ?
C40A C42A H42H 109.5 . . ?
H42G C42A H42H 109.5 . . ?
C40A C42A H42I 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C40A C43A H43G 109.5 . . ?
C40A C43A H43H 109.5 . . ?
H43G C43A H43H 109.5 . . ?
C40A C43A H43I 109.5 . . ?
H43G C43A H43I 109.5 . . ?
H43H C43A H43I 109.5 . . ?
C42Y C40Y C43Y 106(2) . . ?
C42Y C40Y C41Y 109(2) . . ?
C43Y C40Y C41Y 112(3) . . ?
C42Y C40Y C37A 110(3) . . ?
C43Y C40Y C37A 108(3) . . ?
C41Y C40Y C37A 111(3) . . ?
C40Y C41Y H41J 109.5 . . ?
C40Y C41Y H41K 109.5 . . ?
H41J C41Y H41K 109.5 . . ?
C40Y C41Y H41L 109.5 . . ?
H41J C41Y H41L 109.5 . . ?
H41K C41Y H41L 109.5 . . ?
C40Y C42Y H42J 109.5 . . ?
C40Y C42Y H42K 109.5 . . ?
H42J C42Y H42K 109.5 . . ?
C40Y C42Y H42L 109.5 . . ?
H42J C42Y H42L 109.5 . . ?
H42K C42Y H42L 109.5 . . ?
C40Y C43Y H43J 109.5 . . ?
C40Y C43Y H43K 109.5 . . ?
H43J C43Y H43K 109.5 . . ?
C40Y C43Y H43L 109.5 . . ?
H43J C43Y H43L 109.5 . . ?
H43K C43Y H43L 109.5 . . ?
C46A C44A C39A 112.7(7) . . ?
C46A C44A H44C 109.1 . . ?
C39A C44A H44C 109.1 . . ?
C46A C44A H44D 109.1 . . ?
C39A C44A H44D 109.1 . . ?
H44C C44A H44D 107.8 . . ?
O6A C45A C46A 118.1(8) . . ?
O6A C45A C50A 120.3(7) . . ?
C46A C45A C50A 121.5(8) . . ?
C45A C46A C47A 115.9(9) . . ?
C45A C46A C44A 121.3(8) . . ?
C47A C46A C44A 122.8(8) . . ?
C48A C47A C46A 124.1(9) . . ?
C48A C47A H47A 117.9 . . ?
C46A C47A H47A 117.9 . . ?
C47A C48A C49A 116.2(8) . . ?
C47A C48A C51A 123.1(9) . . ?
C49A C48A C51A 120.6(10) . . ?
C50A C49A C48A 123.7(10) . . ?
C50A C49A H49A 118.1 . . ?
C48A C49A H49A 118.1 . . ?
C49A C50A C45A 118.2(9) . . ?
C49A C50A C55A 120.2(9) . . ?
C45A C50A C55A 121.6(7) . . ?
C53A C51A C52A 111.3(10) . . ?
C53A C51A C48A 108.7(8) . . ?
C52A C51A C48A 112.5(10) . . ?
C53A C51A C54A 107.1(11) . . ?
C52A C51A C54A 107.5(9) . . ?
C48A C51A C54A 109.5(9) . . ?
C51A C52A H52G 109.5 . . ?
C51A C52A H52H 109.5 . . ?
H52G C52A H52H 109.5 . . ?
C51A C52A H52I 109.5 . . ?
H52G C52A H52I 109.5 . . ?
H52H C52A H52I 109.5 . . ?
C51A C53A H53G 109.5 . . ?
C51A C53A H53H 109.5 . . ?
H53G C53A H53H 109.5 . . ?
C51A C53A H53I 109.5 . . ?
H53G C53A H53I 109.5 . . ?
H53H C53A H53I 109.5 . . ?
C51A C54A H54G 109.5 . . ?
C51A C54A H54H 109.5 . . ?
H54G C54A H54H 109.5 . . ?
C51A C54A H54I 109.5 . . ?
H54G C54A H54I 109.5 . . ?
H54H C54A H54I 109.5 . . ?
C57A C55A C50A 109.1(6) . . ?
C57A C55A H55C 109.9 . . ?
C50A C55A H55C 109.9 . . ?
C57A C55A H55D 109.9 . . ?
C50A C55A H55D 109.9 . . ?
H55C C55A H55D 108.3 . . ?
C61A C56A O7A 120.7(7) . . ?
C61A C56A C57A 122.1(9) . . ?
O7A C56A C57A 117.2(7) . . ?
C58A C57A C56A 116.9(9) . . ?
C58A C57A C55A 121.3(8) . . ?
C56A C57A C55A 121.5(8) . . ?
C57A C58A C59A 123.9(9) . . ?
C57A C58A H58A 118.1 . . ?
C59A C58A H58A 118.1 . . ?
C60A C59A C58A 115.6(10) . . ?
C60A C59A C62Y 129.9(16) . . ?
C58A C59A C62Y 114.2(15) . . ?
C60A C59A C62A 117.3(13) . . ?
C58A C59A C62A 126.6(12) . . ?
C59A C60A C61A 122.9(10) . . ?
C59A C60A H60A 118.6 . . ?
C61A C60A H60A 118.6 . . ?
C56A C61A C60A 118.5(9) . . ?
C56A C61A C66A 122.1(9) . . ?
C60A C61A C66A 119.2(9) . . ?
C64A C62A C65A 110.4(16) . . ?
C64A C62A C63A 110.2(16) . . ?
C65A C62A C63A 106(2) . . ?
C64A C62A C59A 110.3(18) . . ?
C65A C62A C59A 115.7(16) . . ?
C63A C62A C59A 103.8(16) . . ?
C62A C63A H63H 109.5 . . ?
C62A C63A H63I 109.5 . . ?
H63H C63A H63I 109.5 . . ?
C62A C63A H63J 109.5 . . ?
H63H C63A H63J 109.5 . . ?
H63I C63A H63J 109.5 . . ?
C62A C64A H64H 109.5 . . ?
C62A C64A H64I 109.5 . . ?
H64H C64A H64I 109.5 . . ?
C62A C64A H64J 109.5 . . ?
H64H C64A H64J 109.5 . . ?
H64I C64A H64J 109.5 . . ?
C62A C65A H65H 109.5 . . ?
C62A C65A H65I 109.5 . . ?
H65H C65A H65I 109.5 . . ?
C62A C65A H65J 109.5 . . ?
H65H C65A H65J 109.5 . . ?
H65I C65A H65J 109.5 . . ?
C59A C62Y C63Y 109(3) . . ?
C59A C62Y C65Y 103(2) . . ?
C63Y C62Y C65Y 107(3) . . ?
C59A C62Y C64Y 116(2) . . ?
C63Y C62Y C64Y 111(2) . . ?
C65Y C62Y C64Y 111(2) . . ?
C62Y C63Y H63K 109.5 . . ?
C62Y C63Y H63L 109.5 . . ?
H63K C63Y H63L 109.5 . . ?
C62Y C63Y H63M 109.5 . . ?
H63K C63Y H63M 109.5 . . ?
H63L C63Y H63M 109.5 . . ?
C62Y C64Y H64K 109.5 . . ?
C62Y C64Y H64L 109.5 . . ?
H64K C64Y H64L 109.5 . . ?
C62Y C64Y H64M 109.5 . . ?
H64K C64Y H64M 109.5 . . ?
H64L C64Y H64M 109.5 . . ?
C62Y C65Y H65K 109.5 . . ?
C62Y C65Y H65L 109.5 . . ?
H65K C65Y H65L 109.5 . . ?
C62Y C65Y H65M 109.5 . . ?
H65K C65Y H65M 109.5 . . ?
H65L C65Y H65M 109.5 . . ?
C2A C66A C61A 118.1(8) . . ?
C2A C66A H66C 107.8 . . ?
C61A C66A H66C 107.8 . . ?
C2A C66A H66D 107.8 . . ?
C61A C66A H66D 107.8 . . ?
H66C C66A H66D 107.1 . . ?
C67A N1A Ti2A 174.5(7) . . ?
N1A C67A C68A 170.8(11) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
N2 C69 C70 178(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 C72 177.0(16) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 N4 Ti1A 159.8(18) . . ?
N4 C73 C74 165(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 N5 Ti2A 164.3(10) . . ?
N5 C75 C76 174.3(16) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N6 C77 C78 172(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N7 C79 C80 164(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 N8 Ti2 149.3(14) . . ?
N8 C81 C82 174.9(18) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 O3 C23 -166.7(14) . . . . ?
O2 Ti1 O3 C23 -75.0(14) . . . . ?
O4 Ti1 O3 C23 7.5(15) . . . . ?
Cl1 Ti1 O3 C23 -34(2) . . . . ?
Cl2 Ti1 O3 C23 94.0(14) . . . . ?
O7 Ti2 O5 C34 -113(2) . . . . ?
O6 Ti2 O5 C34 -19(2) . . . . ?
N1 Ti2 O5 C34 158(2) . . . . ?
Cl3 Ti2 O5 C34 71(2) . . . . ?
O5 Ti2 O7 C56 156.1(16) . . . . ?
O6 Ti2 O7 C56 57.7(16) . . . . ?
N1 Ti2 O7 C56 -114.9(16) . . . . ?
N8 Ti2 O7 C56 -31.1(16) . . . . ?
Cl3 Ti2 O7 C56 -39(2) . . . . ?
O1 C1 C2 C3 178.3(8) . . . . ?
C6 C1 C2 C3 -2.8(11) . . . . ?
O1 C1 C2 C66 -2.0(10) . . . . ?
C6 C1 C2 C66 177.0(7) . . . . ?
C1 C2 C3 C4 3.8(16) . . . . ?
C66 C2 C3 C4 -175.9(11) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C3 C4 C7 158.6(14) . . . . ?
C2 C3 C4 C7X -152.5(18) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C7 C4 C5 C6 -161.7(14) . . . . ?
C7X C4 C5 C6 148.2(18) . . . . ?
C4 C5 C6 C1 0.7(16) . . . . ?
C4 C5 C6 C11 -179.7(11) . . . . ?
O1 C1 C6 C5 179.5(8) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
O1 C1 C6 C11 -0.1(10) . . . . ?
C2 C1 C6 C11 -179.1(7) . . . . ?
C5 C4 C7 C8 -171.0(17) . . . . ?
C3 C4 C7 C8 28(3) . . . . ?
C5 C4 C7 C10 64(2) . . . . ?
C3 C4 C7 C10 -97(2) . . . . ?
C5 C4 C7 C9 -53.5(19) . . . . ?
C3 C4 C7 C9 145.4(15) . . . . ?
C5 C4 C7X C10X 97(3) . . . . ?
C3 C4 C7X C10X -114(2) . . . . ?
C5 C4 C7X C8X -148(3) . . . . ?
C3 C4 C7X C8X 1(3) . . . . ?
C5 C4 C7X C9X -14(3) . . . . ?
C3 C4 C7X C9X 135(2) . . . . ?
C5 C6 C11 C13 108.8(9) . . . . ?
C1 C6 C11 C13 -71.5(9) . . . . ?
Ti1 O2 C12 C13 -85.9(6) . . . . ?
Ti1 O2 C12 C17 91.4(6) . . . . ?
C17 C12 C13 C14 6.6(10) . . . . ?
O2 C12 C13 C14 -176.3(6) . . . . ?
C17 C12 C13 C11 -172.1(6) . . . . ?
O2 C12 C13 C11 5.1(10) . . . . ?
C6 C11 C13 C12 103.0(8) . . . . ?
C6 C11 C13 C14 -75.7(8) . . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C11 C13 C14 C15 176.8(6) . . . . ?
C13 C14 C15 C16 -2.2(10) . . . . ?
C13 C14 C15 C18 174.9(7) . . . . ?
C14 C15 C16 C17 2.0(10) . . . . ?
C18 C15 C16 C17 -175.1(7) . . . . ?
C13 C12 C17 C16 -6.7(9) . . . . ?
O2 C12 C17 C16 176.1(6) . . . . ?
C13 C12 C17 C22 177.2(6) . . . . ?
O2 C12 C17 C22 0.0(9) . . . . ?
C15 C16 C17 C12 2.3(10) . . . . ?
C15 C16 C17 C22 178.3(6) . . . . ?
C16 C15 C18 C20 73.3(9) . . . . ?
C14 C15 C18 C20 -103.7(9) . . . . ?
C16 C15 C18 C21 -45.1(11) . . . . ?
C14 C15 C18 C21 138.0(8) . . . . ?
C16 C15 C18 C19 -168.7(7) . . . . ?
C14 C15 C18 C19 14.3(10) . . . . ?
C12 C17 C22 C24 -99.9(7) . . . . ?
C16 C17 C22 C24 84.3(8) . . . . ?
Ti1 O3 C23 C24 65.0(17) . . . . ?
Ti1 O3 C23 C28 -114.1(13) . . . . ?
O3 C23 C24 C25 -177.9(7) . . . . ?
C28 C23 C24 C25 1.2(11) . . . . ?
O3 C23 C24 C22 1.2(11) . . . . ?
C28 C23 C24 C22 -179.7(7) . . . . ?
C17 C22 C24 C25 -122.4(7) . . . . ?
C17 C22 C24 C23 58.5(10) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
C22 C24 C25 C26 -179.8(7) . . . . ?
C24 C25 C26 C27 -0.8(12) . . . . ?
C24 C25 C26 C29 178.1(7) . . . . ?
C25 C26 C27 C28 2.0(12) . . . . ?
C29 C26 C27 C28 -176.9(8) . . . . ?
C26 C27 C28 C23 -1.5(12) . . . . ?
C26 C27 C28 C33 178.5(8) . . . . ?
O3 C23 C28 C27 179.0(7) . . . . ?
C24 C23 C28 C27 -0.1(11) . . . . ?
O3 C23 C28 C33 -1.0(10) . . . . ?
C24 C23 C28 C33 179.9(7) . . . . ?
C27 C26 C29 C30 173.7(9) . . . . ?
C25 C26 C29 C30 -5.2(13) . . . . ?
C27 C26 C29 C31 50.8(12) . . . . ?
C25 C26 C29 C31 -128.1(10) . . . . ?
C27 C26 C29 C32 -64.2(12) . . . . ?
C25 C26 C29 C32 116.9(10) . . . . ?
C27 C28 C33 C35 -7.8(12) . . . . ?
C23 C28 C33 C35 172.2(7) . . . . ?
Ti2 O5 C34 C39 7(3) . . . . ?
Ti2 O5 C34 C35 -175.5(18) . . . . ?
O5 C34 C35 C36 -179.8(10) . . . . ?
C39 C34 C35 C36 -2.5(14) . . . . ?
O5 C34 C35 C33 -4.9(12) . . . . ?
C39 C34 C35 C33 172.4(8) . . . . ?
C28 C33 C35 C36 -62.3(13) . . . . ?
C28 C33 C35 C34 123.0(9) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C33 C35 C36 C37 -173.8(14) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C35 C36 C37 C40 167.8(15) . . . . ?
C35 C36 C37 C40X -149(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C40 C37 C38 C39 -168.8(15) . . . . ?
C40X C37 C38 C39 150.8(18) . . . . ?
C37 C38 C39 C34 1.0(19) . . . . ?
C37 C38 C39 C44 179.0(13) . . . . ?
O5 C34 C39 C38 178.8(9) . . . . ?
C35 C34 C39 C38 1.5(13) . . . . ?
O5 C34 C39 C44 0.8(12) . . . . ?
C35 C34 C39 C44 -176.5(8) . . . . ?
C36 C37 C40 C42 176.5(17) . . . . ?
C38 C37 C40 C42 -17(2) . . . . ?
C36 C37 C40 C41 60(2) . . . . ?
C38 C37 C40 C41 -133.8(18) . . . . ?
C36 C37 C40 C43 -56(2) . . . . ?
C38 C37 C40 C43 111(2) . . . . ?
C36 C37 C40X C42X 160(3) . . . . ?
C38 C37 C40X C42X 9(3) . . . . ?
C36 C37 C40X C43X -87(3) . . . . ?
C38 C37 C40X C43X 122(2) . . . . ?
C36 C37 C40X C41X 27(4) . . . . ?
C38 C37 C40X C41X -123(3) . . . . ?
C38 C39 C44 C46 -108.7(11) . . . . ?
C34 C39 C44 C46 69.2(10) . . . . ?
Ti2 O6 C45 C46 87.5(7) . . . . ?
Ti2 O6 C45 C50 -92.3(6) . . . . ?
O6 C45 C46 C47 175.9(6) . . . . ?
C50 C45 C46 C47 -4.4(10) . . . . ?
O6 C45 C46 C44 -3.4(10) . . . . ?
C50 C45 C46 C44 176.4(6) . . . . ?
C39 C44 C46 C47 77.4(9) . . . . ?
C39 C44 C46 C45 -103.4(8) . . . . ?
C45 C46 C47 C48 3.1(11) . . . . ?
C44 C46 C47 C48 -177.7(7) . . . . ?
C46 C47 C48 C49 -1.6(11) . . . . ?
C46 C47 C48 C51 -174.1(9) . . . . ?
C46 C47 C48 C51X 174.1(14) . . . . ?
C47 C48 C49 C50 1.3(12) . . . . ?
C51 C48 C49 C50 173.6(10) . . . . ?
C51X C48 C49 C50 -174.7(14) . . . . ?
C48 C49 C50 C45 -2.6(11) . . . . ?
C48 C49 C50 C55 176.7(7) . . . . ?
O6 C45 C50 C49 -176.1(6) . . . . ?
C46 C45 C50 C49 4.1(10) . . . . ?
O6 C45 C50 C55 4.6(9) . . . . ?
C46 C45 C50 C55 -175.1(6) . . . . ?
C49 C48 C51 C53 3.9(18) . . . . ?
C47 C48 C51 C53 175.9(12) . . . . ?
C49 C48 C51 C52 120.8(15) . . . . ?
C47 C48 C51 C52 -67.2(18) . . . . ?
C49 C48 C51 C54 -116.0(16) . . . . ?
C47 C48 C51 C54 56.1(17) . . . . ?
C49 C48 C51X C53X -61(2) . . . . ?
C47 C48 C51X C53X 123.2(17) . . . . ?
C49 C48 C51X C52X 58(3) . . . . ?
C47 C48 C51X C52X -118(2) . . . . ?
C49 C48 C51X C54X -175.6(17) . . . . ?
C47 C48 C51X C54X 9(3) . . . . ?
C49 C50 C55 C57 -76.6(9) . . . . ?
C45 C50 C55 C57 102.6(8) . . . . ?
Ti2 O7 C56 C57 -43(2) . . . . ?
Ti2 O7 C56 C61 139.7(13) . . . . ?
O7 C56 C57 C58 -178.2(9) . . . . ?
C61 C56 C57 C58 -0.7(14) . . . . ?
O7 C56 C57 C55 -0.3(13) . . . . ?
C61 C56 C57 C55 177.2(8) . . . . ?
C50 C55 C57 C58 113.0(10) . . . . ?
C50 C55 C57 C56 -64.9(11) . . . . ?
C56 C57 C58 C59 0.0(19) . . . . ?
C55 C57 C58 C59 -177.9(13) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C57 C58 C59 C62 -155.3(16) . . . . ?
C57 C58 C59 C62X 152.8(18) . . . . ?
C58 C59 C60 C61 -2(2) . . . . ?
C62 C59 C60 C61 152.5(16) . . . . ?
C62X C59 C60 C61 -153.6(18) . . . . ?
C59 C60 C61 C56 1.0(18) . . . . ?
C59 C60 C61 C66 178.0(13) . . . . ?
O7 C56 C61 C60 177.8(9) . . . . ?
C57 C56 C61 C60 0.2(13) . . . . ?
O7 C56 C61 C66 0.8(12) . . . . ?
C57 C56 C61 C66 -176.7(8) . . . . ?
C60 C59 C62 C63 24(3) . . . . ?
C58 C59 C62 C63 178.2(19) . . . . ?
C60 C59 C62 C65 -111(2) . . . . ?
C58 C59 C62 C65 44(3) . . . . ?
C60 C59 C62 C64 137.2(18) . . . . ?
C58 C59 C62 C64 -68.3(19) . . . . ?
C60 C59 C62X C63X -8(3) . . . . ?
C58 C59 C62X C63X -159(3) . . . . ?
C60 C59 C62X C65X -137(2) . . . . ?
C58 C59 C62X C65X 72(3) . . . . ?
C60 C59 C62X C64X 113(2) . . . . ?
C58 C59 C62X C64X -39(3) . . . . ?
C60 C61 C66 C2 63.7(12) . . . . ?
C56 C61 C66 C2 -119.4(8) . . . . ?
C3 C2 C66 C61 13.9(12) . . . . ?
C1 C2 C66 C61 -165.8(7) . . . . ?
O3A Ti1A O1A C1A 173(2) . . . . ?
O2A Ti1A O1A C1A 82(2) . . . . ?
N4 Ti1A O1A C1A 1(2) . . . . ?
Cl2Y Ti1A O1A C1A -77(2) . . . . ?
Cl2A Ti1A O1A C1A -91(2) . . . . ?
Cl1A Ti1A O1A C1A 32(3) . . . . ?
O1A Ti1A O3A C23A -30.8(18) . . . . ?
O2A Ti1A O3A C23A 56.4(18) . . . . ?
Cl2Y Ti1A O3A C23A -117(2) . . . . ?
Cl2A Ti1A O3A C23A -129.4(19) . . . . ?
Cl1A Ti1A O3A C23A 142.1(18) . . . . ?
O7A Ti2A O5A C34A -166.7(11) . . . . ?
O6A Ti2A O5A C34A -69.9(12) . . . . ?
N1A Ti2A O5A C34A 102.9(12) . . . . ?
N5 Ti2A O5A C34A 20.4(11) . . . . ?
Cl4A Ti2A O5A C34A 16.2(17) . . . . ?
O5A Ti2A O7A C56A 50.3(16) . . . . ?
O6A Ti2A O7A C56A -42.8(16) . . . . ?
N1A Ti2A O7A C56A 141.7(16) . . . . ?
Cl4A Ti2A O7A C56A -130.3(16) . . . . ?
Ti1A O1A C1A C2A 121.4(18) . . . . ?
Ti1A O1A C1A C6A -63(2) . . . . ?
O1A C1A C2A C3A 175.2(9) . . . . ?
C6A C1A C2A C3A -0.2(14) . . . . ?
O1A C1A C2A C66A -1.9(13) . . . . ?
C6A C1A C2A C66A -177.3(9) . . . . ?
C1A C2A C3A C4A -0.7(17) . . . . ?
C66A C2A C3A C4A 176.2(12) . . . . ?
C2A C3A C4A C5A 0.6(19) . . . . ?
C2A C3A C4A C7A 171.0(16) . . . . ?
C2A C3A C4A C7Y -159(3) . . . . ?
C3A C4A C5A C6A 0.5(19) . . . . ?
C7A C4A C5A C6A -169.6(17) . . . . ?
C7Y C4A C5A C6A 165(2) . . . . ?
C4A C5A C6A C1A -1.3(17) . . . . ?
C4A C5A C6A C11A -175.6(11) . . . . ?
O1A C1A C6A C5A -174.3(9) . . . . ?
C2A C1A C6A C5A 1.2(14) . . . . ?
O1A C1A C6A C11A 0.0(14) . . . . ?
C2A C1A C6A C11A 175.5(9) . . . . ?
C3A C4A C7A C8A -122.8(18) . . . . ?
C5A C4A C7A C8A 47(3) . . . . ?
C3A C4A C7A C10A 8(3) . . . . ?
C5A C4A C7A C10A 177.4(17) . . . . ?
C3A C4A C7A C9A 121.5(16) . . . . ?
C5A C4A C7A C9A -68.7(19) . . . . ?
C3A C4A C7Y C8Y -122(3) . . . . ?
C5A C4A C7Y C8Y 78(3) . . . . ?
C3A C4A C7Y C10Y -4(5) . . . . ?
C5A C4A C7Y C10Y -165(3) . . . . ?
C3A C4A C7Y C9Y 120(3) . . . . ?
C5A C4A C7Y C9Y -41(4) . . . . ?
C5A C6A C11A C13A 105.5(11) . . . . ?
C1A C6A C11A C13A -68.5(12) . . . . ?
Ti1A O2A C12A C13A -91.0(7) . . . . ?
Ti1A O2A C12A C17A 87.6(8) . . . . ?
O2A C12A C13A C14A -176.2(7) . . . . ?
C17A C12A C13A C14A 5.2(11) . . . . ?
O2A C12A C13A C11A 10.0(10) . . . . ?
C17A C12A C13A C11A -168.6(7) . . . . ?
C6A C11A C13A C14A -72.8(10) . . . . ?
C6A C11A C13A C12A 100.7(9) . . . . ?
C12A C13A C14A C15A -0.2(12) . . . . ?
C11A C13A C14A C15A 173.5(8) . . . . ?
C13A C14A C15A C16A -2.3(13) . . . . ?
C13A C14A C15A C18A 173.9(9) . . . . ?
C13A C14A C15A C18Y 175.0(13) . . . . ?
C14A C15A C16A C17A -0.2(13) . . . . ?
C18A C15A C16A C17A -176.7(8) . . . . ?
C18Y C15A C16A C17A -175(3) . . . . ?
C15A C16A C17A C12A 5.0(12) . . . . ?
C15A C16A C17A C22A -175.2(8) . . . . ?
O2A C12A C17A C16A 173.9(7) . . . . ?
C13A C12A C17A C16A -7.6(11) . . . . ?
O2A C12A C17A C22A -5.9(11) . . . . ?
C13A C12A C17A C22A 172.6(7) . . . . ?
C14A C15A C18A C20A -110.2(15) . . . . ?
C16A C15A C18A C20A 66.0(15) . . . . ?
C14A C15A C18A C21A 116.7(15) . . . . ?
C16A C15A C18A C21A -67.1(16) . . . . ?
C14A C15A C18A C19A 6.0(16) . . . . ?
C16A C15A C18A C19A -177.8(11) . . . . ?
C14A C15A C18Y C20Y -121.0(17) . . . . ?
C16A C15A C18Y C20Y 54(3) . . . . ?
C14A C15A C18Y C21Y 126.1(18) . . . . ?
C16A C15A C18Y C21Y -59(4) . . . . ?
C14A C15A C18Y C19Y 12(3) . . . . ?
C16A C15A C18Y C19Y -173(3) . . . . ?
C16A C17A C22A C24A 79.7(9) . . . . ?
C12A C17A C22A C24A -100.5(9) . . . . ?
Ti1A O3A C23A C28A 112.6(18) . . . . ?
Ti1A O3A C23A C24A -65(2) . . . . ?
O3A C23A C24A C25A 175.1(8) . . . . ?
C28A C23A C24A C25A -2.7(13) . . . . ?
O3A C23A C24A C22A -4.8(12) . . . . ?
C28A C23A C24A C22A 177.4(8) . . . . ?
C17A C22A C24A C25A -97.8(10) . . . . ?
C17A C22A C24A C23A 82.1(11) . . . . ?
C23A C24A C25A C26A -1.3(14) . . . . ?
C22A C24A C25A C26A 178.6(9) . . . . ?
C24A C25A C26A C27A 4.7(14) . . . . ?
C24A C25A C26A C29A -178.0(9) . . . . ?
C25A C26A C27A C28A -4.5(13) . . . . ?
C29A C26A C27A C28A 178.3(8) . . . . ?
C26A C27A C28A C23A 0.8(12) . . . . ?
C26A C27A C28A C33A -179.5(8) . . . . ?
O3A C23A C28A C27A -174.9(7) . . . . ?
C24A C23A C28A C27A 3.0(12) . . . . ?
O3A C23A C28A C33A 5.4(11) . . . . ?
C24A C23A C28A C33A -176.7(7) . . . . ?
C27A C26A C29A C32A -56.2(13) . . . . ?
C25A C26A C29A C32A 126.7(11) . . . . ?
C27A C26A C29A C30A -177.3(10) . . . . ?
C25A C26A C29A C30A 5.5(14) . . . . ?
C27A C26A C29A C31A 62.4(12) . . . . ?
C25A C26A C29A C31A -114.7(11) . . . . ?
C27A C28A C33A C35A -24.4(11) . . . . ?
C23A C28A C33A C35A 155.3(7) . . . . ?
Ti2A O5A C34A C39A 53.6(16) . . . . ?
Ti2A O5A C34A C35A -129.3(10) . . . . ?
O5A C34A C35A C36A 178.6(8) . . . . ?
C39A C34A C35A C36A -4.3(13) . . . . ?
O5A C34A C35A C33A -3.3(12) . . . . ?
C39A C34A C35A C33A 173.8(8) . . . . ?
C28A C33A C35A C36A -74.3(11) . . . . ?
C28A C33A C35A C34A 107.7(9) . . . . ?
C34A C35A C36A C37A 3.3(15) . . . . ?
C33A C35A C36A C37A -174.7(10) . . . . ?
C35A C36A C37A C38A -1.8(16) . . . . ?
C35A C36A C37A C40A -177.2(11) . . . . ?
C35A C36A C37A C40Y 173.8(19) . . . . ?
C36A C37A C38A C39A 1.1(16) . . . . ?
C40A C37A C38A C39A 176.6(11) . . . . ?
C40Y C37A C38A C39A -174(2) . . . . ?
O5A C34A C39A C38A -179.3(8) . . . . ?
C35A C34A C39A C38A 3.7(13) . . . . ?
O5A C34A C39A C44A 2.4(13) . . . . ?
C35A C34A C39A C44A -174.7(8) . . . . ?
C37A C38A C39A C34A -2.1(15) . . . . ?
C37A C38A C39A C44A 176.3(10) . . . . ?
C38A C37A C40A C42A 34.2(17) . . . . ?
C36A C37A C40A C42A -150.5(12) . . . . ?
C38A C37A C40A C43A -83.1(16) . . . . ?
C36A C37A C40A C43A 92.2(15) . . . . ?
C38A C37A C40A C41A 152.2(15) . . . . ?
C36A C37A C40A C41A -32.4(19) . . . . ?
C38A C37A C40Y C42Y 82(2) . . . . ?
C36A C37A C40Y C42Y -93(2) . . . . ?
C38A C37A C40Y C43Y -33(3) . . . . ?
C36A C37A C40Y C43Y 151(2) . . . . ?
C38A C37A C40Y C41Y -157(2) . . . . ?
C36A C37A C40Y C41Y 28(3) . . . . ?
C34A C39A C44A C46A 58.9(11) . . . . ?
C38A C39A C44A C46A -119.5(9) . . . . ?
Ti2A O6A C45A C46A 89.7(7) . . . . ?
Ti2A O6A C45A C50A -86.9(7) . . . . ?
O6A C45A C46A C47A 177.9(6) . . . . ?
C50A C45A C46A C47A -5.6(10) . . . . ?
O6A C45A C46A C44A -1.9(10) . . . . ?
C50A C45A C46A C44A 174.7(7) . . . . ?
C39A C44A C46A C45A -101.5(8) . . . . ?
C39A C44A C46A C47A 78.8(9) . . . . ?
C45A C46A C47A C48A 1.8(11) . . . . ?
C44A C46A C47A C48A -178.4(8) . . . . ?
C46A C47A C48A C49A 0.2(12) . . . . ?
C46A C47A C48A C51A -176.8(8) . . . . ?
C47A C48A C49A C50A 1.5(12) . . . . ?
C51A C48A C49A C50A 178.6(8) . . . . ?
C48A C49A C50A C45A -5.1(11) . . . . ?
C48A C49A C50A C55A 173.4(7) . . . . ?
O6A C45A C50A C49A -176.3(6) . . . . ?
C46A C45A C50A C49A 7.2(10) . . . . ?
O6A C45A C50A C55A 5.2(10) . . . . ?
C46A C45A C50A C55A -171.2(6) . . . . ?
C47A C48A C51A C53A 114.0(11) . . . . ?
C49A C48A C51A C53A -62.9(13) . . . . ?
C47A C48A C51A C52A -9.8(13) . . . . ?
C49A C48A C51A C52A 173.3(8) . . . . ?
C47A C48A C51A C54A -129.4(11) . . . . ?
C49A C48A C51A C54A 53.8(12) . . . . ?
C49A C50A C55A C57A -75.8(8) . . . . ?
C45A C50A C55A C57A 102.7(8) . . . . ?
Ti2A O7A C56A C61A -121.0(15) . . . . ?
Ti2A O7A C56A C57A 57.4(19) . . . . ?
C61A C56A C57A C58A 0.9(13) . . . . ?
O7A C56A C57A C58A -177.5(7) . . . . ?
C61A C56A C57A C55A 175.3(8) . . . . ?
O7A C56A C57A C55A -3.1(11) . . . . ?
C50A C55A C57A C58A 97.9(9) . . . . ?
C50A C55A C57A C56A -76.2(9) . . . . ?
C56A C57A C58A C59A 0.9(14) . . . . ?
C55A C57A C58A C59A -173.5(8) . . . . ?
C57A C58A C59A C60A -2.5(15) . . . . ?
C57A C58A C59A C62Y -176.7(15) . . . . ?
C57A C58A C59A C62A 169.3(14) . . . . ?
C58A C59A C60A C61A 2.3(15) . . . . ?
C62Y C59A C60A C61A 175.4(18) . . . . ?
C62A C59A C60A C61A -170.3(13) . . . . ?
O7A C56A C61A C60A 177.3(8) . . . . ?
C57A C56A C61A C60A -1.0(13) . . . . ?
O7A C56A C61A C66A 2.2(14) . . . . ?
C57A C56A C61A C66A -176.1(9) . . . . ?
C59A C60A C61A C56A -0.7(15) . . . . ?
C59A C60A C61A C66A 174.5(10) . . . . ?
C60A C59A C62A C64A -143.0(14) . . . . ?
C58A C59A C62A C64A 45(2) . . . . ?
C60A C59A C62A C65A -17(2) . . . . ?
C58A C59A C62A C65A 171.6(17) . . . . ?
C60A C59A C62A C63A 99.0(17) . . . . ?
C58A C59A C62A C63A -73(2) . . . . ?
C60A C59A C62Y C63Y 71(3) . . . . ?
C58A C59A C62Y C63Y -116(3) . . . . ?
C60A C59A C62Y C65Y -43(3) . . . . ?
C58A C59A C62Y C65Y 130(2) . . . . ?
C60A C59A C62Y C64Y -164.1(19) . . . . ?
C58A C59A C62Y C64Y 9(3) . . . . ?
C3A C2A C66A C61A 33.2(16) . . . . ?
C1A C2A C66A C61A -149.9(10) . . . . ?
C56A C61A C66A C2A -128.8(10) . . . . ?
C60A C61A C66A C2A 56.2(15) . . . . ?
Ti1A N4 C73 C74 113(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl4A 0.95 2.85 3.599(5) 136.4 1_565 yes
O2 H2 O6A 0.95 1.74 2.552(6) 141.9 1_565 yes
C68 H68B O3 0.98 2.54 3.403(11) 146.7 . yes
O2A H2A O6 0.95 1.70 2.549(6) 146.5 . yes
C70 H70C Cl2A 0.98 2.79 3.666(11) 148.9 . yes
C70 H70C Cl2Y 0.98 2.97 3.84(2) 148.0 . yes
C72 H72C Cl2 0.98 2.98 3.687(10) 130.0 . yes
C76 H76C Cl1 0.98 2.79 3.407(19) 121.2 1_545 yes
C78 H78B Cl2 0.98 2.90 3.48(2) 119.4 . yes
C80 H80C Cl1A 0.98 2.86 3.74(3) 149.4 1_455 yes
C82 H82A Cl1A 0.98 2.69 3.37(2) 126.8 . yes

_refine_diff_density_max         1.409
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.122



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1973134'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H126 Cl4 N2 O12 Ti4, 4(C2 H3 N)'
_chemical_formula_sum            'C108 H138 Cl4 N6 O12 Ti4'
_chemical_formula_weight         2045.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1401(2)
_cell_length_b                   15.00590(15)
_cell_length_c                   16.5752(3)
_cell_angle_alpha                104.2611(12)
_cell_angle_beta                 93.0977(15)
_cell_angle_gamma                98.7122(13)
_cell_volume                     2642.36(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36082
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      70.33

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.900
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_radiation_collimation    0.3
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            99465
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.571
_diffrn_reflns_theta_max         68.254
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             19474
_reflns_number_gt                17743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component twin. Components 0.5431:0.4569(10).,Twin'
_twin_special_details            
;
Component 2 rotated by 8.1802° 
 around [-0.01 0.98 0.18] (reciprocal) or [0.20 0.92 0.33] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+1.7134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19474
_refine_ls_number_parameters     645
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.60420(5) 0.64931(3) 0.11673(3) 0.02012(16) Uani 1 1 d . . . . .
Ti2 Ti 0.48204(5) 0.44026(3) 0.06747(3) 0.02016(16) Uani 1 1 d . . . . .
Cl1 Cl 0.61984(7) 0.39691(5) 0.15389(4) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.46440(19) 0.55936(14) 0.14734(12) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.47459(19) 0.65973(14) 0.02719(12) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.70279(19) 0.74862(14) 0.09437(13) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.69117(19) 0.65039(14) 0.21368(13) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.60664(19) 0.54055(14) 0.03542(12) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.3821(3) 0.58600(19) 0.20442(18) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.4141(3) 0.59946(19) 0.28980(18) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.3288(3) 0.6283(2) 0.34532(18) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.348978 0.636953 0.403474 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2150(3) 0.6447(2) 0.31849(19) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.1903(3) 0.6344(2) 0.23297(19) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.114842 0.647321 0.213318 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2721(3) 0.60578(19) 0.17534(18) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.1214(3) 0.6760(3) 0.3795(2) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.1406(4) 0.6481(4) 0.4610(2) 0.0510(11) Uani 1 1 d . . . . .
H8A H 0.219628 0.680950 0.490463 0.076 Uiso 1 1 calc R U . . .
H8B H 0.139165 0.580577 0.448747 0.076 Uiso 1 1 calc R U . . .
H8C H 0.075354 0.664704 0.496221 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0091(4) 0.6311(3) 0.3427(3) 0.0442(9) Uani 1 1 d . . . . .
H9A H -0.066388 0.651974 0.383231 0.066 Uiso 1 1 calc R U . . .
H9B H -0.016849 0.562993 0.330013 0.066 Uiso 1 1 calc R U . . .
H9C H -0.027617 0.649465 0.291233 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1312(5) 0.7817(3) 0.3959(3) 0.0582(12) Uani 1 1 d . . . . .
H10A H 0.118998 0.798080 0.342730 0.087 Uiso 1 1 calc R U . . .
H10B H 0.212242 0.812184 0.423535 0.087 Uiso 1 1 calc R U . . .
H10C H 0.068739 0.802663 0.432048 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2426(3) 0.6026(2) 0.08350(18) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.284945 0.556261 0.048069 0.025 Uiso 1 1 calc R U . . .
H11B H 0.153695 0.582408 0.068217 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3959(3) 0.72297(19) 0.03955(17) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.2816(3) 0.69772(19) 0.06669(17) 0.0204(6) Uani 1 1 d . . . . .
C14 C 0.2047(3) 0.7636(2) 0.08322(18) 0.0224(6) Uani 1 1 d . . . . .
H14 H 0.126156 0.745921 0.099726 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2384(3) 0.8548(2) 0.07651(18) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.3539(3) 0.8779(2) 0.05142(18) 0.0222(6) Uani 1 1 d . . . . .
H16 H 0.379169 0.939687 0.046946 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4340(3) 0.8143(2) 0.03256(17) 0.0214(6) Uani 1 1 d . . . . .
C18 C 0.1510(3) 0.9245(2) 0.0997(2) 0.0259(6) Uani 1 1 d . . . . .
C19 C 0.1388(3) 0.9426(2) 0.1941(2) 0.0315(7) Uani 1 1 d . . . . .
H19A H 0.115230 0.883025 0.208204 0.047 Uiso 1 1 calc R U . . .
H19B H 0.076201 0.981586 0.209129 0.047 Uiso 1 1 calc R U . . .
H19C H 0.217051 0.974728 0.225237 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0250(3) 0.8844(3) 0.0516(2) 0.0339(8) Uani 1 1 d . . . . .
H20A H 0.032845 0.870874 -0.008665 0.051 Uiso 1 1 calc R U . . .
H20B H -0.029815 0.929896 0.066488 0.051 Uiso 1 1 calc R U . . .
H20C H -0.008486 0.826704 0.066103 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1964(3) 1.0180(2) 0.0811(3) 0.0365(8) Uani 1 1 d . . . . .
H21A H 0.274669 1.046503 0.113936 0.055 Uiso 1 1 calc R U . . .
H21B H 0.136635 1.059516 0.096021 0.055 Uiso 1 1 calc R U . . .
H21C H 0.207016 1.007906 0.021402 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5615(3) 0.8459(2) 0.01093(18) 0.0224(6) Uani 1 1 d . . . . .
H22A H 0.557427 0.889301 -0.025042 0.027 Uiso 1 1 calc R U . . .
H22B H 0.593302 0.790989 -0.021246 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7157(3) 0.8421(2) 0.12800(19) 0.0223(6) Uani 1 1 d . . . . .
C24 C 0.6491(3) 0.8942(2) 0.08853(19) 0.0231(6) Uani 1 1 d . . . . .
C25 C 0.6593(3) 0.9893(2) 0.12466(19) 0.0250(6) Uani 1 1 d . . . . .
H25 H 0.615573 1.025199 0.097645 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7320(3) 1.0341(2) 0.1998(2) 0.0273(7) Uani 1 1 d . . . . .
C27 C 0.7948(3) 0.9798(2) 0.23760(19) 0.0257(6) Uani 1 1 d . . . . .
H27 H 0.844678 1.008882 0.288364 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7875(3) 0.8835(2) 0.20375(19) 0.0238(6) Uani 1 1 d . . . . .
C29 C 0.7408(4) 1.1401(2) 0.2351(2) 0.0339(8) Uani 1 1 d . . . . .
C30 C 0.6129(4) 1.1667(3) 0.2376(3) 0.0552(11) Uani 1 1 d . . . . .
H30A H 0.566544 1.136115 0.274787 0.083 Uiso 1 1 calc R U . . .
H30B H 0.570424 1.146478 0.181112 0.083 Uiso 1 1 calc R U . . .
H30C H 0.620213 1.234540 0.258366 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8115(5) 1.1905(3) 0.1777(3) 0.0512(11) Uani 1 1 d . . . . .
H31A H 0.815703 1.258021 0.199006 0.077 Uiso 1 1 calc R U . . .
H31B H 0.769630 1.169927 0.121073 0.077 Uiso 1 1 calc R U . . .
H31C H 0.894232 1.175839 0.176415 0.077 Uiso 1 1 calc R U . . .
C32 C 0.8056(5) 1.1736(3) 0.3232(3) 0.0557(12) Uani 1 1 d . . . . .
H32A H 0.760548 1.142129 0.360376 0.084 Uiso 1 1 calc R U . . .
H32B H 0.809563 1.241216 0.343572 0.084 Uiso 1 1 calc R U . . .
H32C H 0.888516 1.159174 0.322349 0.084 Uiso 1 1 calc R U . . .
C33 C 0.8541(3) 0.8255(2) 0.24887(19) 0.0251(6) Uani 1 1 d . . . . .
H33A H 0.932564 0.863664 0.276702 0.030 Uiso 1 1 calc R U . . .
H33B H 0.872718 0.771078 0.206990 0.030 Uiso 1 1 calc R U . . .
C34 C 0.7027(3) 0.7047(2) 0.29333(18) 0.0230(6) Uani 1 1 d . . . . .
C35 C 0.7822(3) 0.7907(2) 0.31405(19) 0.0233(6) Uani 1 1 d . . . . .
C36 C 0.7930(3) 0.8442(2) 0.3965(2) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.847273 0.902173 0.411788 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7268(3) 0.8154(2) 0.45727(19) 0.0273(7) Uani 1 1 d . . . . .
C38 C 0.6446(3) 0.7312(2) 0.43325(19) 0.0259(6) Uani 1 1 d . . . . .
H38 H 0.597088 0.711695 0.473637 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6308(3) 0.6753(2) 0.35161(18) 0.0227(6) Uani 1 1 d . . . . .
C40 C 0.7474(4) 0.8738(2) 0.5488(2) 0.0354(8) Uani 1 1 d D U . . .
C41 C 0.7403(12) 0.9773(4) 0.5523(5) 0.063(3) Uani 0.670(15) 1 d D U P A 1
H41A H 0.659468 0.981428 0.528555 0.094 Uiso 0.670(15) 1 calc R U P A 1
H41B H 0.754284 1.014560 0.610505 0.094 Uiso 0.670(15) 1 calc R U P A 1
H41C H 0.802816 1.001179 0.519880 0.094 Uiso 0.670(15) 1 calc R U P A 1
C42 C 0.8718(8) 0.8678(9) 0.5853(5) 0.079(4) Uani 0.670(15) 1 d D U P A 1
H42A H 0.933486 0.886242 0.549856 0.118 Uiso 0.670(15) 1 calc R U P A 1
H42B H 0.888695 0.909735 0.641687 0.118 Uiso 0.670(15) 1 calc R U P A 1
H42C H 0.874034 0.803604 0.588069 0.118 Uiso 0.670(15) 1 calc R U P A 1
C43 C 0.6505(9) 0.8455(6) 0.6029(4) 0.053(2) Uani 0.670(15) 1 d D U P A 1
H43A H 0.570059 0.849613 0.578515 0.080 Uiso 0.670(15) 1 calc R U P A 1
H43B H 0.652124 0.781184 0.605702 0.080 Uiso 0.670(15) 1 calc R U P A 1
H43C H 0.666785 0.887315 0.659320 0.080 Uiso 0.670(15) 1 calc R U P A 1
C41X C 0.837(2) 0.9630(11) 0.5607(8) 0.075(7) Uani 0.330(15) 1 d D U P A 2
H41D H 0.913528 0.948616 0.538667 0.112 Uiso 0.330(15) 1 calc R U P A 2
H41E H 0.802910 1.003598 0.530672 0.112 Uiso 0.330(15) 1 calc R U P A 2
H41F H 0.852200 0.994729 0.620370 0.112 Uiso 0.330(15) 1 calc R U P A 2
C42X C 0.808(2) 0.8132(11) 0.5972(8) 0.061(5) Uani 0.330(15) 1 d D U P A 2
H42D H 0.886972 0.803734 0.576378 0.091 Uiso 0.330(15) 1 calc R U P A 2
H42E H 0.820256 0.845117 0.656975 0.091 Uiso 0.330(15) 1 calc R U P A 2
H42F H 0.755019 0.752664 0.588888 0.091 Uiso 0.330(15) 1 calc R U P A 2
C43X C 0.6270(14) 0.8883(18) 0.5805(13) 0.076(6) Uani 0.330(15) 1 d D U P A 2
H43D H 0.573324 0.827858 0.570957 0.115 Uiso 0.330(15) 1 calc R U P A 2
H43E H 0.639020 0.918875 0.640538 0.115 Uiso 0.330(15) 1 calc R U P A 2
H43F H 0.589730 0.927744 0.550841 0.115 Uiso 0.330(15) 1 calc R U P A 2
C44 C 0.5375(3) 0.5854(2) 0.32444(18) 0.0233(6) Uani 1 1 d . . . . .
H44A H 0.570184 0.539754 0.281107 0.028 Uiso 1 1 calc R U . . .
H44B H 0.525728 0.558713 0.373007 0.028 Uiso 1 1 calc R U . . .
N1 N 0.5170(2) 0.75691(17) 0.19871(15) 0.0225(5) Uani 1 1 d . . . . .
C45 C 0.4947(3) 0.8176(2) 0.2470(2) 0.0282(7) Uani 1 1 d . . . . .
C46 C 0.4674(5) 0.8960(3) 0.3102(3) 0.0666(14) Uani 1 1 d . . . . .
H46A H 0.511909 0.899613 0.363894 0.100 Uiso 1 1 calc R U . . .
H46B H 0.379542 0.887334 0.315847 0.100 Uiso 1 1 calc R U . . .
H46C H 0.492272 0.953874 0.293626 0.100 Uiso 1 1 calc R U . . .
O6 O 0.3463(2) 0.37945(15) 0.09292(13) 0.0270(5) Uani 1 1 d . . . . .
C47 C 0.2222(3) 0.3566(3) 0.0985(2) 0.0404(8) Uani 1 1 d . . . . .
H47A H 0.178019 0.343023 0.042190 0.048 Uiso 1 1 calc R U . . .
H47B H 0.193305 0.410447 0.134843 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1945(4) 0.2749(3) 0.1327(3) 0.0517(10) Uani 1 1 d . . . . .
H48A H 0.211360 0.219197 0.091558 0.062 Uiso 1 1 calc R U . . .
H48B H 0.106390 0.264501 0.140353 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2683(5) 0.2850(4) 0.2168(4) 0.0696(15) Uani 1 1 d . . . . .
H49A H 0.243866 0.227504 0.235375 0.084 Uiso 1 1 calc R U . . .
H49B H 0.355718 0.289189 0.207461 0.084 Uiso 1 1 calc R U . . .
C50 C 0.2544(6) 0.3652(4) 0.2846(4) 0.082(2) Uani 1 1 d . . . . .
H50A H 0.282279 0.423274 0.267701 0.098 Uiso 1 1 calc R U . . .
H50B H 0.307324 0.366096 0.334784 0.098 Uiso 1 1 calc R U . . .
Cl2 Cl 0.09523(18) 0.36334(11) 0.31155(11) 0.0905(5) Uani 1 1 d . . . . .
N2 N 0.5548(4) 0.3785(3) 0.4297(3) 0.0621(10) Uani 1 1 d . . . . .
C51 C 0.6341(5) 0.4110(3) 0.4094(3) 0.0484(10) Uani 1 1 d . . . . .
C52 C 0.7463(4) 0.4580(3) 0.3811(3) 0.0541(11) Uani 1 1 d . . . . .
H52A H 0.757654 0.525341 0.406324 0.081 Uiso 1 1 calc R U . . .
H52B H 0.737368 0.445937 0.320015 0.081 Uiso 1 1 calc R U . . .
H52C H 0.817296 0.433370 0.398355 0.081 Uiso 1 1 calc R U . . .
N3 N -0.0843(3) 0.6018(3) 0.0870(2) 0.0477(8) Uani 1 1 d . . . . .
C53 C -0.0815(3) 0.5309(3) 0.0996(2) 0.0393(9) Uani 1 1 d . . . . .
C54 C -0.0726(4) 0.4398(3) 0.1142(3) 0.0491(10) Uani 1 1 d . . . . .
H54A H -0.026986 0.405733 0.071468 0.074 Uiso 1 1 calc R U . . .
H54B H -0.154716 0.404029 0.111339 0.074 Uiso 1 1 calc R U . . .
H54C H -0.030189 0.448445 0.169677 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O4 1.826(2) . ?
Ti1 O3 1.840(2) . ?
Ti1 O5 1.848(2) . ?
Ti1 O2 2.065(2) . ?
Ti1 O1 2.071(2) . ?
Ti1 N1 2.221(3) . ?
Ti2 O6 1.771(2) . ?
Ti2 O1 1.988(2) . ?
Ti2 O2 2.022(2) 2_665 ?
Ti2 O5 2.028(2) 2_665 ?
Ti2 O5 2.077(2) . ?
Ti2 Cl1 2.3142(8) . ?
O1 C1 1.383(4) . ?
O2 C12 1.374(3) . ?
O3 C23 1.359(4) . ?
O4 C34 1.358(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.400(4) . ?
C2 C44 1.525(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C7 1.536(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.528(4) . ?
C7 C8 1.523(5) . ?
C7 C10 1.528(5) . ?
C7 C9 1.531(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.402(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 C18 1.530(4) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.519(4) . ?
C18 C21 1.529(4) . ?
C18 C20 1.535(5) . ?
C18 C19 1.538(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.400(4) . ?
C23 C24 1.401(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.404(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(5) . ?
C26 C29 1.540(4) . ?
C27 C28 1.403(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(4) . ?
C29 C32 1.524(5) . ?
C29 C31 1.534(5) . ?
C29 C30 1.537(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.525(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.399(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C40 1.539(4) . ?
C38 C39 1.392(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.526(4) . ?
C40 C43X 1.493(14) . ?
C40 C42 1.506(8) . ?
C40 C41X 1.506(12) . ?
C40 C43 1.517(7) . ?
C40 C42X 1.553(13) . ?
C40 C41 1.555(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N1 C45 1.123(4) . ?
C45 C46 1.453(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O6 C47 1.387(4) . ?
C47 C48 1.471(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.543(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.464(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 Cl2 1.850(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N2 C51 1.056(6) . ?
C51 C52 1.496(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C53 1.138(6) . ?
C53 C54 1.463(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ti1 O3 96.72(9) . . ?
O4 Ti1 O5 110.96(9) . . ?
O3 Ti1 O5 110.87(9) . . ?
O4 Ti1 O2 165.67(9) . . ?
O3 Ti1 O2 88.26(9) . . ?
O5 Ti1 O2 79.42(8) . . ?
O4 Ti1 O1 88.07(9) . . ?
O3 Ti1 O1 166.44(9) . . ?
O5 Ti1 O1 78.87(9) . . ?
O2 Ti1 O1 84.26(8) . . ?
O4 Ti1 N1 84.30(9) . . ?
O3 Ti1 N1 85.30(9) . . ?
O5 Ti1 N1 155.34(10) . . ?
O2 Ti1 N1 82.73(9) . . ?
O1 Ti1 N1 82.56(9) . . ?
O6 Ti2 O1 92.75(9) . . ?
O6 Ti2 O2 100.23(9) . 2_665 ?
O1 Ti2 O2 165.94(9) . 2_665 ?
O6 Ti2 O5 91.42(9) . 2_665 ?
O1 Ti2 O5 98.03(8) . 2_665 ?
O2 Ti2 O5 76.42(8) 2_665 2_665 ?
O6 Ti2 O5 162.58(9) . . ?
O1 Ti2 O5 75.69(8) . . ?
O2 Ti2 O5 90.43(8) 2_665 . ?
O5 Ti2 O5 77.63(9) 2_665 . ?
O6 Ti2 Cl1 98.25(8) . . ?
O1 Ti2 Cl1 96.44(6) . . ?
O2 Ti2 Cl1 87.09(6) 2_665 . ?
O5 Ti2 Cl1 162.17(7) 2_665 . ?
O5 Ti2 Cl1 96.00(6) . . ?
C1 O1 Ti2 134.74(17) . . ?
C1 O1 Ti1 125.01(17) . . ?
Ti2 O1 Ti1 100.06(9) . . ?
C12 O2 Ti2 138.33(17) . 2_665 ?
C12 O2 Ti1 124.92(17) . . ?
Ti2 O2 Ti1 96.67(9) 2_665 . ?
C23 O3 Ti1 131.92(19) . . ?
C34 O4 Ti1 134.30(19) . . ?
Ti1 O5 Ti2 103.85(10) . 2_665 ?
Ti1 O5 Ti2 104.75(10) . . ?
Ti2 O5 Ti2 102.37(9) 2_665 . ?
O1 C1 C6 118.5(3) . . ?
O1 C1 C2 120.0(3) . . ?
C6 C1 C2 121.4(3) . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 C44 122.9(3) . . ?
C3 C2 C44 119.2(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C7 120.5(3) . . ?
C3 C4 C7 122.4(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C11 119.5(3) . . ?
C1 C6 C11 121.9(3) . . ?
C8 C7 C10 110.9(4) . . ?
C8 C7 C9 106.2(3) . . ?
C10 C7 C9 108.1(3) . . ?
C8 C7 C4 112.0(3) . . ?
C10 C7 C4 108.1(3) . . ?
C9 C7 C4 111.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 111.4(2) . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 C13 118.9(3) . . ?
O2 C12 C17 120.2(3) . . ?
C13 C12 C17 120.6(3) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C11 119.2(3) . . ?
C12 C13 C11 122.0(3) . . ?
C13 C14 C15 122.6(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 C18 123.5(3) . . ?
C14 C15 C18 119.4(3) . . ?
C15 C16 C17 122.9(3) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C12 118.2(3) . . ?
C16 C17 C22 120.1(3) . . ?
C12 C17 C22 121.6(3) . . ?
C21 C18 C15 112.7(3) . . ?
C21 C18 C20 108.2(3) . . ?
C15 C18 C20 110.3(3) . . ?
C21 C18 C19 108.0(3) . . ?
C15 C18 C19 108.3(2) . . ?
C20 C18 C19 109.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 112.3(2) . . ?
C17 C22 H22A 109.2 . . ?
C24 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C24 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C28 119.9(3) . . ?
O3 C23 C24 118.6(3) . . ?
C28 C23 C24 121.3(3) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C22 121.1(3) . . ?
C23 C24 C22 120.3(3) . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 C29 123.2(3) . . ?
C25 C26 C29 119.2(3) . . ?
C26 C27 C28 122.5(3) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C27 118.0(3) . . ?
C23 C28 C33 121.1(3) . . ?
C27 C28 C33 121.0(3) . . ?
C32 C29 C31 109.0(3) . . ?
C32 C29 C30 108.5(4) . . ?
C31 C29 C30 108.1(4) . . ?
C32 C29 C26 111.8(3) . . ?
C31 C29 C26 109.0(3) . . ?
C30 C29 C26 110.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 113.9(3) . . ?
C28 C33 H33A 108.8 . . ?
C35 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C35 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C39 119.0(3) . . ?
O4 C34 C35 119.2(3) . . ?
C39 C34 C35 121.7(3) . . ?
C36 C35 C34 117.8(3) . . ?
C36 C35 C33 120.6(3) . . ?
C34 C35 C33 121.6(3) . . ?
C35 C36 C37 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118.3(3) . . ?
C36 C37 C40 120.4(3) . . ?
C38 C37 C40 121.3(3) . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C34 118.3(3) . . ?
C38 C39 C44 121.7(3) . . ?
C34 C39 C44 120.0(3) . . ?
C43X C40 C41X 113.6(12) . . ?
C42 C40 C43 110.2(6) . . ?
C43X C40 C37 109.3(7) . . ?
C42 C40 C37 109.1(4) . . ?
C41X C40 C37 112.7(6) . . ?
C43 C40 C37 113.8(4) . . ?
C43X C40 C42X 109.5(12) . . ?
C41X C40 C42X 106.3(11) . . ?
C37 C40 C42X 105.0(6) . . ?
C42 C40 C41 109.3(6) . . ?
C43 C40 C41 104.9(5) . . ?
C37 C40 C41 109.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C2 C44 C39 113.3(2) . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 N1 Ti1 166.9(3) . . ?
N1 C45 C46 179.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O6 Ti2 157.4(2) . . ?
O6 C47 C48 111.5(3) . . ?
O6 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
O6 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 113.7(4) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 115.7(5) . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 Cl2 112.8(4) . . ?
C49 C50 H50A 109.0 . . ?
Cl2 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
Cl2 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N2 C51 C52 179.5(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 177.5(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ti1 O3 C23 -75.9(3) . . . . ?
O5 Ti1 O3 C23 168.6(2) . . . . ?
O2 Ti1 O3 C23 90.6(3) . . . . ?
O1 Ti1 O3 C23 34.2(5) . . . . ?
N1 Ti1 O3 C23 7.7(3) . . . . ?
O3 Ti1 O4 C34 76.3(3) . . . . ?
O5 Ti1 O4 C34 -168.3(3) . . . . ?
O2 Ti1 O4 C34 -33.4(5) . . . . ?
O1 Ti1 O4 C34 -91.0(3) . . . . ?
N1 Ti1 O4 C34 -8.3(3) . . . . ?
O4 Ti1 O5 Ti2 -175.45(9) . . . 2_665 ?
O3 Ti1 O5 Ti2 -69.18(11) . . . 2_665 ?
O2 Ti1 O5 Ti2 14.83(9) . . . 2_665 ?
O1 Ti1 O5 Ti2 100.99(10) . . . 2_665 ?
N1 Ti1 O5 Ti2 59.2(2) . . . 2_665 ?
O4 Ti1 O5 Ti2 77.51(11) . . . . ?
O3 Ti1 O5 Ti2 -176.22(8) . . . . ?
O2 Ti1 O5 Ti2 -92.21(10) . . . . ?
O1 Ti1 O5 Ti2 -6.05(8) . . . . ?
N1 Ti1 O5 Ti2 -47.9(3) . . . . ?
Ti2 O1 C1 C6 -81.4(3) . . . . ?
Ti1 O1 C1 C6 92.5(3) . . . . ?
Ti2 O1 C1 C2 103.4(3) . . . . ?
Ti1 O1 C1 C2 -82.6(3) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
C6 C1 C2 C3 3.7(4) . . . . ?
O1 C1 C2 C44 -0.4(4) . . . . ?
C6 C1 C2 C44 -175.4(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C44 C2 C3 C4 178.4(3) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C2 C3 C4 C7 179.7(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C7 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C11 -175.7(3) . . . . ?
O1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
O1 C1 C6 C11 -2.5(4) . . . . ?
C2 C1 C6 C11 172.5(3) . . . . ?
C5 C4 C7 C8 158.1(3) . . . . ?
C3 C4 C7 C8 -23.9(5) . . . . ?
C5 C4 C7 C10 -79.5(4) . . . . ?
C3 C4 C7 C10 98.6(4) . . . . ?
C5 C4 C7 C9 39.2(4) . . . . ?
C3 C4 C7 C9 -142.8(3) . . . . ?
C5 C6 C11 C13 84.8(3) . . . . ?
C1 C6 C11 C13 -91.4(3) . . . . ?
Ti2 O2 C12 C13 93.1(3) 2_665 . . . ?
Ti1 O2 C12 C13 -91.0(3) . . . . ?
Ti2 O2 C12 C17 -92.7(3) 2_665 . . . ?
Ti1 O2 C12 C17 83.2(3) . . . . ?
O2 C12 C13 C14 176.8(2) . . . . ?
C17 C12 C13 C14 2.6(4) . . . . ?
O2 C12 C13 C11 0.5(4) . . . . ?
C17 C12 C13 C11 -173.7(2) . . . . ?
C6 C11 C13 C14 -83.1(3) . . . . ?
C6 C11 C13 C12 93.2(3) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C11 C13 C14 C15 174.2(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C13 C14 C15 C18 -177.1(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C18 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C15 C16 C17 C22 -176.1(3) . . . . ?
O2 C12 C17 C16 -175.6(2) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
O2 C12 C17 C22 0.3(4) . . . . ?
C13 C12 C17 C22 174.4(3) . . . . ?
C16 C15 C18 C21 7.9(4) . . . . ?
C14 C15 C18 C21 -174.6(3) . . . . ?
C16 C15 C18 C20 128.9(3) . . . . ?
C14 C15 C18 C20 -53.5(4) . . . . ?
C16 C15 C18 C19 -111.6(3) . . . . ?
C14 C15 C18 C19 66.0(3) . . . . ?
C16 C17 C22 C24 80.8(3) . . . . ?
C12 C17 C22 C24 -95.0(3) . . . . ?
Ti1 O3 C23 C28 80.8(3) . . . . ?
Ti1 O3 C23 C24 -94.8(3) . . . . ?
O3 C23 C24 C25 177.8(3) . . . . ?
C28 C23 C24 C25 2.3(4) . . . . ?
O3 C23 C24 C22 1.8(4) . . . . ?
C28 C23 C24 C22 -173.7(3) . . . . ?
C17 C22 C24 C25 -86.8(3) . . . . ?
C17 C22 C24 C23 89.2(3) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C22 C24 C25 C26 174.9(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C26 C29 178.8(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C29 C26 C27 C28 -178.8(3) . . . . ?
O3 C23 C28 C27 -177.8(3) . . . . ?
C24 C23 C28 C27 -2.4(4) . . . . ?
O3 C23 C28 C33 1.1(4) . . . . ?
C24 C23 C28 C33 176.6(3) . . . . ?
C26 C27 C28 C23 1.3(5) . . . . ?
C26 C27 C28 C33 -177.6(3) . . . . ?
C27 C26 C29 C32 -10.9(5) . . . . ?
C25 C26 C29 C32 170.5(3) . . . . ?
C27 C26 C29 C31 109.6(4) . . . . ?
C25 C26 C29 C31 -69.0(4) . . . . ?
C27 C26 C29 C30 -131.8(4) . . . . ?
C25 C26 C29 C30 49.6(4) . . . . ?
C23 C28 C33 C35 -93.0(3) . . . . ?
C27 C28 C33 C35 85.9(4) . . . . ?
Ti1 O4 C34 C39 95.7(3) . . . . ?
Ti1 O4 C34 C35 -81.3(4) . . . . ?
O4 C34 C35 C36 -179.3(3) . . . . ?
C39 C34 C35 C36 3.8(4) . . . . ?
O4 C34 C35 C33 1.2(4) . . . . ?
C39 C34 C35 C33 -175.7(3) . . . . ?
C28 C33 C35 C36 -89.6(3) . . . . ?
C28 C33 C35 C34 89.9(3) . . . . ?
C34 C35 C36 C37 -0.9(5) . . . . ?
C33 C35 C36 C37 178.6(3) . . . . ?
C35 C36 C37 C38 -1.9(5) . . . . ?
C35 C36 C37 C40 176.2(3) . . . . ?
C36 C37 C38 C39 1.9(5) . . . . ?
C40 C37 C38 C39 -176.2(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C37 C38 C39 C44 -177.5(3) . . . . ?
O4 C34 C39 C38 179.3(3) . . . . ?
C35 C34 C39 C38 -3.8(4) . . . . ?
O4 C34 C39 C44 -2.4(4) . . . . ?
C35 C34 C39 C44 174.6(3) . . . . ?
C36 C37 C40 C43X 130.8(13) . . . . ?
C38 C37 C40 C43X -51.1(14) . . . . ?
C36 C37 C40 C42 -69.3(7) . . . . ?
C38 C37 C40 C42 108.8(7) . . . . ?
C36 C37 C40 C41X 3.6(13) . . . . ?
C38 C37 C40 C41X -178.4(13) . . . . ?
C36 C37 C40 C43 167.2(6) . . . . ?
C38 C37 C40 C43 -14.7(7) . . . . ?
C36 C37 C40 C42X -111.7(10) . . . . ?
C38 C37 C40 C42X 66.3(10) . . . . ?
C36 C37 C40 C41 50.3(6) . . . . ?
C38 C37 C40 C41 -131.7(6) . . . . ?
C1 C2 C44 C39 94.7(3) . . . . ?
C3 C2 C44 C39 -84.4(3) . . . . ?
C38 C39 C44 C2 91.7(3) . . . . ?
C34 C39 C44 C2 -86.7(3) . . . . ?
O1 Ti2 O6 C47 65.6(6) . . . . ?
O2 Ti2 O6 C47 -109.0(6) 2_665 . . . ?
O5 Ti2 O6 C47 -32.5(6) 2_665 . . . ?
O5 Ti2 O6 C47 17.9(8) . . . . ?
Cl1 Ti2 O6 C47 162.5(6) . . . . ?
Ti2 O6 C47 C48 175.6(4) . . . . ?
O6 C47 C48 C49 53.5(5) . . . . ?
C47 C48 C49 C50 57.9(6) . . . . ?
C48 C49 C50 Cl2 60.5(5) . . . . ?

_refine_diff_density_max         2.546
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.088


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2009077'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT770_I                   
;
PROBLEM: Suspect C-H Bond in CIF:  C19      --H20C      .       1.39 Ang.  
RESPONSE: Consquence of solvent disorder.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Br2 O2 Ti, C6 H14'
_chemical_formula_sum            'C36 H58 Br2 O2 Ti'
_chemical_formula_weight         730.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   16.4524(3)
_cell_length_b                   12.3781(2)
_cell_length_c                   18.0939(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3684.81(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17635
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      31.30

_exptl_crystal_description       'cut needle'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.429
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_collimation    0.2
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            31640
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         28.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4905
_reflns_number_gt                4716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.6217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4905
_refine_ls_number_parameters     253
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.500000 0.66510(5) 0.46392(3) 0.01355(13) Uani 1 2 d S T P . .
Br1 Br 0.500000 0.71029(3) 0.33610(2) 0.02609(11) Uani 1 2 d S T P . .
Br2 Br 0.500000 0.82690(3) 0.53508(2) 0.02140(10) Uani 1 2 d S T P . .
O1 O 0.41523(11) 0.58447(14) 0.48571(10) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.38318(14) 0.50080(19) 0.52608(14) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.31105(16) 0.4510(2) 0.50176(14) 0.0161(5) Uani 1 1 d . . . . .
C3 C 0.27934(16) 0.3707(2) 0.54760(15) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.230208 0.336366 0.533199 0.022 Uiso 1 1 calc R U . . .
C4 C 0.31598(17) 0.3384(2) 0.61339(16) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.38842(16) 0.3892(2) 0.63386(14) 0.0164(5) Uani 1 1 d . . . . .
H5 H 0.414975 0.366913 0.677921 0.020 Uiso 1 1 calc R U . . .
C6 C 0.42279(15) 0.47108(18) 0.59182(13) 0.0138(5) Uani 1 1 d . . . . .
C7 C 0.26958(16) 0.4824(2) 0.42851(14) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.32787(19) 0.4589(2) 0.36352(16) 0.0231(6) Uani 1 1 d . . . . .
H8A H 0.377095 0.502824 0.368883 0.035 Uiso 1 1 calc R U . . .
H8B H 0.300942 0.476891 0.316795 0.035 Uiso 1 1 calc R U . . .
H8C H 0.342545 0.382209 0.363658 0.035 Uiso 1 1 calc R U . . .
C9 C 0.24532(18) 0.6024(2) 0.42929(16) 0.0233(6) Uani 1 1 d . . . . .
H9A H 0.210843 0.616803 0.472337 0.035 Uiso 1 1 calc R U . . .
H9B H 0.215317 0.619620 0.384006 0.035 Uiso 1 1 calc R U . . .
H9C H 0.294339 0.647187 0.432007 0.035 Uiso 1 1 calc R U . . .
C10 C 0.19159(19) 0.4173(3) 0.41524(18) 0.0276(6) Uani 1 1 d . . . . .
H10A H 0.204831 0.340214 0.412582 0.041 Uiso 1 1 calc R U . . .
H10B H 0.166592 0.440254 0.368650 0.041 Uiso 1 1 calc R U . . .
H10C H 0.153526 0.429857 0.456005 0.041 Uiso 1 1 calc R U . . .
C11 C 0.27814(19) 0.2528(2) 0.66394(16) 0.0239(5) Uani 1 1 d D U . . .
C12 C 0.1987(3) 0.2087(4) 0.6346(2) 0.0326(11) Uani 0.807(7) 1 d D U P A 1
H12A H 0.207336 0.178318 0.585209 0.049 Uiso 0.807(7) 1 calc R U P A 1
H12B H 0.178694 0.152087 0.667807 0.049 Uiso 0.807(7) 1 calc R U P A 1
H12C H 0.158612 0.267113 0.631791 0.049 Uiso 0.807(7) 1 calc R U P A 1
C13 C 0.2661(2) 0.2999(3) 0.7399(2) 0.0244(8) Uani 0.807(7) 1 d D U P A 1
H13A H 0.317902 0.328223 0.758294 0.037 Uiso 0.807(7) 1 calc R U P A 1
H13B H 0.226189 0.358633 0.737427 0.037 Uiso 0.807(7) 1 calc R U P A 1
H13C H 0.246271 0.243607 0.773443 0.037 Uiso 0.807(7) 1 calc R U P A 1
C14 C 0.3387(3) 0.1550(3) 0.6702(2) 0.0314(9) Uani 0.807(7) 1 d D U P A 1
H14A H 0.347283 0.123377 0.621184 0.047 Uiso 0.807(7) 1 calc R U P A 1
H14B H 0.390795 0.180452 0.689979 0.047 Uiso 0.807(7) 1 calc R U P A 1
H14C H 0.315907 0.100311 0.703402 0.047 Uiso 0.807(7) 1 calc R U P A 1
C12X C 0.2465(12) 0.1575(13) 0.6256(8) 0.030(4) Uani 0.193(7) 1 d D U P A 2
H12D H 0.219878 0.179818 0.579599 0.045 Uiso 0.193(7) 1 calc R U P A 2
H12E H 0.291368 0.108178 0.614170 0.045 Uiso 0.193(7) 1 calc R U P A 2
H12F H 0.206985 0.120586 0.657338 0.045 Uiso 0.193(7) 1 calc R U P A 2
C13X C 0.1922(9) 0.3139(14) 0.6969(9) 0.030(3) Uani 0.193(7) 1 d D U P A 2
H13D H 0.207095 0.379616 0.723859 0.044 Uiso 0.193(7) 1 calc R U P A 2
H13E H 0.156528 0.332727 0.655451 0.044 Uiso 0.193(7) 1 calc R U P A 2
H13F H 0.163673 0.264300 0.730212 0.044 Uiso 0.193(7) 1 calc R U P A 2
C14X C 0.3214(10) 0.2336(13) 0.7364(8) 0.028(3) Uani 0.193(7) 1 d D U P A 2
H14D H 0.339730 0.302764 0.756765 0.042 Uiso 0.193(7) 1 calc R U P A 2
H14E H 0.284034 0.198927 0.771325 0.042 Uiso 0.193(7) 1 calc R U P A 2
H14F H 0.368417 0.186520 0.728157 0.042 Uiso 0.193(7) 1 calc R U P A 2
C15 C 0.500000 0.5285(3) 0.61762(19) 0.0128(6) Uani 1 2 d S T P . .
H15 H 0.500000 0.600907 0.593146 0.015 Uiso 1 2 calc R U P . .
C16 C 0.500000 0.5499(3) 0.7012(2) 0.0175(7) Uani 1 2 d DS T P . .
H16A H 0.500000 0.480(3) 0.727(3) 0.026 Uiso 1 2 d DS U P . .
H16B H 0.4505(18) 0.591(3) 0.716(2) 0.026 Uiso 1 1 d D U . . .
C17 C 0.500000 0.1612(7) 0.5182(5) 0.072(2) Uani 1 2 d S TU P B .
H17A H 0.476561 0.093330 0.500219 0.108 Uiso 0.5 1 calc R U P . .
H17B H 0.467523 0.188306 0.559662 0.108 Uiso 0.5 1 calc R U P . .
H17C H 0.555916 0.148494 0.534745 0.108 Uiso 0.5 1 calc R U P . .
C18 C 0.500000 0.2392(9) 0.4599(5) 0.092(3) Uani 1 2 d DS TU P . .
H18A H 0.547854 0.284954 0.470886 0.110 Uiso 0.335(7) 1 calc R U P B 1
H18B H 0.452146 0.284954 0.470886 0.110 Uiso 0.335(7) 1 calc R U P B 1
H18C H 0.549472 0.284727 0.459079 0.110 Uiso 0.165(7) 1 calc R U P B 2
H18D H 0.450528 0.284726 0.459079 0.110 Uiso 0.165(7) 1 calc R U P B 2
C19 C 0.500000 0.2317(9) 0.3808(7) 0.087(5) Uani 0.670(14) 2 d DS TU P B 1
H19A H 0.451786 0.272311 0.363432 0.104 Uiso 0.335(7) 1 calc R U P B 1
H19B H 0.548214 0.272311 0.363432 0.104 Uiso 0.335(7) 1 calc R U P B 1
C20 C 0.500000 0.1314(8) 0.3417(6) 0.069(3) Uani 0.670(14) 2 d DS TU P B 1
H20A H 0.451856 0.091191 0.359541 0.082 Uiso 0.335(7) 1 calc R U P B 1
H20B H 0.548144 0.091191 0.359541 0.082 Uiso 0.335(7) 1 calc R U P B 1
C21 C 0.500000 0.1198(9) 0.2610(5) 0.125(5) Uani 1 2 d DS TU P . .
H21A H 0.451659 0.158508 0.242038 0.150 Uiso 0.335(7) 1 calc R U P B 1
H21B H 0.548341 0.158508 0.242038 0.150 Uiso 0.335(7) 1 calc R U P B 1
H21C H 0.452725 0.148914 0.233652 0.150 Uiso 0.165(7) 1 calc R U P B 2
H21D H 0.547275 0.148914 0.233652 0.150 Uiso 0.165(7) 1 calc R U P B 2
C22 C 0.500000 0.0242(8) 0.2314(7) 0.124(5) Uani 1 2 d S TU P B .
H22A H 0.555785 0.003709 0.218624 0.186 Uiso 0.5 1 calc R U P . .
H22B H 0.466501 0.024861 0.186648 0.186 Uiso 0.5 1 calc R U P . .
H22C H 0.477714 -0.028086 0.266690 0.186 Uiso 0.5 1 calc R U P . .
C19X C 0.500000 0.1461(12) 0.3971(9) 0.039(4) Uani 0.330(14) 2 d DS TU P B 2
H19C H 0.548850 0.100017 0.402085 0.046 Uiso 0.165(7) 1 calc R U P B 2
H19D H 0.451150 0.100017 0.402085 0.046 Uiso 0.165(7) 1 calc R U P B 2
C20X C 0.500000 0.2024(15) 0.3232(10) 0.068(6) Uani 0.330(14) 2 d DS TU P B 2
H20C H 0.548723 0.248934 0.319037 0.082 Uiso 0.165(7) 1 calc R U P B 2
H20D H 0.451277 0.248934 0.319037 0.082 Uiso 0.165(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.7597(18) . ?
Ti1 O1 1.7597(18) 4_655 ?
Ti1 Br1 2.3796(7) . ?
Ti1 Br2 2.3810(7) . ?
O1 C1 1.373(3) . ?
C1 C6 1.405(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.395(4) . ?
C2 C7 1.541(3) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C11 1.532(4) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.529(3) . ?
C7 C10 1.534(4) . ?
C7 C9 1.538(4) . ?
C7 C8 1.545(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12X 1.465(13) . ?
C11 C13 1.506(5) . ?
C11 C14X 1.511(13) . ?
C11 C12 1.513(5) . ?
C11 C14 1.572(5) . ?
C11 C13X 1.711(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12X H12D 0.9800 . ?
C12X H12E 0.9800 . ?
C12X H12F 0.9800 . ?
C13X H13D 0.9800 . ?
C13X H13E 0.9800 . ?
C13X H13F 0.9800 . ?
C14X H14D 0.9800 . ?
C14X H14E 0.9800 . ?
C14X H14F 0.9800 . ?
C15 C16 1.536(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.99(3) . ?
C16 H16B 1.00(2) . ?
C16 H16B 1.00(2) 4_655 ?
C17 C18 1.431(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17A 0.98(5) 4_655 ?
C17 H17B 0.98(7) 4_655 ?
C17 H17C 0.980(13) 4_655 ?
C18 C19 1.434(14) . ?
C18 C19X 1.618(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 C20 1.429(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H20C 1.391(18) 4_655 ?
C19 H20D 1.391(18) 4_655 ?
C20 C21 1.466(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H19C 1.411(15) 4_655 ?
C20 H19D 1.411(15) 4_655 ?
C21 C22 1.299(14) . ?
C21 C20X 1.520(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22A 0.98(3) 4_655 ?
C22 H22B 0.98(12) 4_655 ?
C22 H22C 0.98(9) 4_655 ?
C19X C20X 1.51(2) . ?
C19X H19C 0.9900 . ?
C19X H19D 0.9900 . ?
C20X H20C 0.9900 . ?
C20X H20D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O1 104.85(12) . 4_655 ?
O1 Ti1 Br1 110.55(6) . . ?
O1 Ti1 Br1 110.55(6) 4_655 . ?
O1 Ti1 Br2 110.85(7) . . ?
O1 Ti1 Br2 110.85(7) 4_655 . ?
Br1 Ti1 Br2 109.14(3) . . ?
C1 O1 Ti1 148.39(16) . . ?
O1 C1 C6 118.0(2) . . ?
O1 C1 C2 119.2(2) . . ?
C6 C1 C2 122.7(2) . . ?
C3 C2 C1 116.2(2) . . ?
C3 C2 C7 121.7(2) . . ?
C1 C2 C7 122.1(2) . . ?
C4 C3 C2 123.4(2) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C11 122.2(2) . . ?
C5 C4 C11 120.0(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C15 120.7(2) . . ?
C1 C6 C15 121.5(2) . . ?
C10 C7 C9 107.0(2) . . ?
C10 C7 C2 111.9(2) . . ?
C9 C7 C2 110.5(2) . . ?
C10 C7 C8 107.5(2) . . ?
C9 C7 C8 110.5(2) . . ?
C2 C7 C8 109.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12X C11 C14X 116.8(9) . . ?
C13 C11 C12 110.2(3) . . ?
C12X C11 C4 114.8(7) . . ?
C13 C11 C4 109.3(3) . . ?
C14X C11 C4 115.8(6) . . ?
C12 C11 C4 113.0(3) . . ?
C13 C11 C14 108.4(3) . . ?
C12 C11 C14 107.2(3) . . ?
C4 C11 C14 108.5(3) . . ?
C12X C11 C13X 103.1(9) . . ?
C14X C11 C13X 99.0(9) . . ?
C4 C11 C13X 103.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12X H12D 109.5 . . ?
C11 C12X H12E 109.5 . . ?
H12D C12X H12E 109.5 . . ?
C11 C12X H12F 109.5 . . ?
H12D C12X H12F 109.5 . . ?
H12E C12X H12F 109.5 . . ?
C11 C13X H13D 109.5 . . ?
C11 C13X H13E 109.5 . . ?
H13D C13X H13E 109.5 . . ?
C11 C13X H13F 109.5 . . ?
H13D C13X H13F 109.5 . . ?
H13E C13X H13F 109.5 . . ?
C11 C14X H14D 109.5 . . ?
C11 C14X H14E 109.5 . . ?
H14D C14X H14E 109.5 . . ?
C11 C14X H14F 109.5 . . ?
H14D C14X H14F 109.5 . . ?
H14E C14X H14F 109.5 . . ?
C6 C15 C6 112.4(3) . 4_655 ?
C6 C15 C16 112.39(18) . . ?
C6 C15 C16 112.39(18) 4_655 . ?
C6 C15 H15 106.4 . . ?
C6 C15 H15 106.4 4_655 . ?
C16 C15 H15 106.4 . . ?
C15 C16 H16A 108(3) . . ?
C15 C16 H16B 111(2) . . ?
H16A C16 H16B 109(3) . . ?
C15 C16 H16B 111(2) . 4_655 ?
H16A C16 H16B 109(3) . 4_655 ?
H16B C16 H16B 110(4) . 4_655 ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5(12) . 4_655 ?
H17A C17 H17A 46.3 . 4_655 ?
H17B C17 H17A 139.7 . 4_655 ?
H17C C17 H17A 66.1 . 4_655 ?
C18 C17 H17B 109.5(14) . 4_655 ?
H17A C17 H17B 139.7 . 4_655 ?
H17B C17 H17B 66.1 . 4_655 ?
H17C C17 H17B 46.3 . 4_655 ?
H17A C17 H17B 109.5 4_655 4_655 ?
C18 C17 H17C 109.5(3) . 4_655 ?
H17A C17 H17C 66.1 . 4_655 ?
H17B C17 H17C 46.3 . 4_655 ?
H17C C17 H17C 139.7 . 4_655 ?
H17A C17 H17C 109.5 4_655 4_655 ?
H17B C17 H17C 109.5 4_655 4_655 ?
C17 C18 C19 133.8(9) . . ?
C17 C18 C19X 92.1(9) . . ?
C17 C18 H18A 103.7 . . ?
C19 C18 H18A 103.7 . . ?
C17 C18 H18B 103.7 . . ?
C19 C18 H18B 103.7 . . ?
H18A C18 H18B 105.4 . . ?
C17 C18 H18C 113.3 . . ?
C19X C18 H18C 113.3 . . ?
C17 C18 H18D 113.3 . . ?
C19X C18 H18D 113.3 . . ?
H18C C18 H18D 110.6 . . ?
C20 C19 C18 123.4(11) . . ?
C20 C19 H19A 106.5 . . ?
C18 C19 H19A 106.5 . . ?
C20 C19 H19B 106.5 . . ?
C18 C19 H19B 106.5 . . ?
H19A C19 H19B 106.5 . . ?
C20 C19 H20C 74.7(9) . 4_655 ?
C18 C19 H20C 142.3(6) . 4_655 ?
H19A C19 H20C 37.5 . 4_655 ?
H19B C19 H20C 97.4 . 4_655 ?
C20 C19 H20D 74.7(9) . 4_655 ?
C18 C19 H20D 142.3(6) . 4_655 ?
H19A C19 H20D 97.4 . 4_655 ?
H19B C19 H20D 37.5 . 4_655 ?
H20C C19 H20D 70.4 4_655 4_655 ?
C19 C20 C21 125.3(10) . . ?
C19 C20 H20A 106.0 . . ?
C21 C20 H20A 106.0 . . ?
C19 C20 H20B 106.0 . . ?
C21 C20 H20B 106.0 . . ?
H20A C20 H20B 106.3 . . ?
C19 C20 H19C 81.7(9) . 4_655 ?
C21 C20 H19C 138.0(7) . 4_655 ?
H20A C20 H19C 32.1 . 4_655 ?
H20B C20 H19C 93.7 . 4_655 ?
C19 C20 H19D 81.7(9) . 4_655 ?
C21 C20 H19D 138.0(7) . 4_655 ?
H20A C20 H19D 93.7 . 4_655 ?
H20B C20 H19D 32.1 . 4_655 ?
C22 C21 C20 120.0(10) . . ?
C22 C21 C20X 156.6(12) . . ?
C22 C21 H21A 107.3 . . ?
C20 C21 H21A 107.3 . . ?
C22 C21 H21B 107.3 . . ?
C20 C21 H21B 107.3 . . ?
H21A C21 H21B 106.9 . . ?
C22 C21 H21C 97.2 . . ?
C20X C21 H21C 97.2 . . ?
C22 C21 H21D 97.2 . . ?
C20X C21 H21D 97.2 . . ?
H21C C21 H21D 103.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5(6) . 4_655 ?
H22A C22 H22A 139.0 . 4_655 ?
H22B C22 H22A 43.9 . 4_655 ?
H22C C22 H22A 68.4 . 4_655 ?
C21 C22 H22B 109(3) . 4_655 ?
H22A C22 H22B 43.9 . 4_655 ?
H22B C22 H22B 68.4 . 4_655 ?
H22C C22 H22B 139.0 . 4_655 ?
H22A C22 H22B 109.5 4_655 4_655 ?
C21 C22 H22C 109(2) . 4_655 ?
H22A C22 H22C 68.4 . 4_655 ?
H22B C22 H22C 139.0 . 4_655 ?
H22C C22 H22C 43.9 . 4_655 ?
H22A C22 H22C 109.5 4_655 4_655 ?
H22B C22 H22C 109.5 4_655 4_655 ?
C20X C19X C18 107.1(12) . . ?
C20X C19X H19C 110.3 . . ?
C18 C19X H19C 110.3 . . ?
C20X C19X H19D 110.3 . . ?
C18 C19X H19D 110.3 . . ?
H19C C19X H19D 108.5 . . ?
C18 C19X H20A 140.5(5) . 4_655 ?
C18 C19X H20B 140.5(5) . 4_655 ?
H20A C19X H20B 78.9 4_655 4_655 ?
C19X C20X C21 110.2(14) . . ?
C19X C20X H20C 109.6 . . ?
C21 C20X H20C 109.6 . . ?
C19X C20X H20D 109.6 . . ?
C21 C20X H20D 109.6 . . ?
H20C C20X H20D 108.1 . . ?
C21 C20X H19A 144.2(6) . 4_655 ?
C21 C20X H19B 144.2(6) . 4_655 ?
H19A C20X H19B 70.1 4_655 4_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 O1 C1 24.5(4) 4_655 . . . ?
Br1 Ti1 O1 C1 143.7(3) . . . . ?
Br2 Ti1 O1 C1 -95.1(3) . . . . ?
Ti1 O1 C1 C6 21.9(4) . . . . ?
Ti1 O1 C1 C2 -160.3(3) . . . . ?
O1 C1 C2 C3 -176.4(2) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
O1 C1 C2 C7 4.0(4) . . . . ?
C6 C1 C2 C7 -178.3(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C7 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C11 177.8(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C11 C4 C5 C6 -176.6(3) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C15 177.2(2) . . . . ?
O1 C1 C6 C5 177.6(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
O1 C1 C6 C15 -0.9(3) . . . . ?
C2 C1 C6 C15 -178.6(2) . . . . ?
C3 C2 C7 C10 1.1(4) . . . . ?
C1 C2 C7 C10 -179.3(2) . . . . ?
C3 C2 C7 C9 120.2(3) . . . . ?
C1 C2 C7 C9 -60.3(3) . . . . ?
C3 C2 C7 C8 -117.9(3) . . . . ?
C1 C2 C7 C8 61.6(3) . . . . ?
C3 C4 C11 C12X 44.2(10) . . . . ?
C5 C4 C11 C12X -137.7(9) . . . . ?
C3 C4 C11 C13 -123.0(3) . . . . ?
C5 C4 C11 C13 55.0(4) . . . . ?
C3 C4 C11 C14X -174.9(8) . . . . ?
C5 C4 C11 C14X 3.2(9) . . . . ?
C3 C4 C11 C12 0.2(4) . . . . ?
C5 C4 C11 C12 178.2(3) . . . . ?
C3 C4 C11 C14 118.9(3) . . . . ?
C5 C4 C11 C14 -63.0(4) . . . . ?
C3 C4 C11 C13X -67.5(7) . . . . ?
C5 C4 C11 C13X 110.5(7) . . . . ?
C5 C6 C15 C6 87.9(3) . . . 4_655 ?
C1 C6 C15 C6 -93.6(3) . . . 4_655 ?
C5 C6 C15 C16 -40.1(3) . . . . ?
C1 C6 C15 C16 138.4(3) . . . . ?
C17 C18 C19 C20 0.000(4) . . . . ?
C18 C19 C20 C21 180.000(2) . . . . ?
C19 C20 C21 C22 180.000(2) . . . . ?
C17 C18 C19X C20X 180.000(3) . . . . ?
C18 C19X C20X C21 180.000(2) . . . . ?
C22 C21 C20X C19X 0.000(5) . . . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1973131'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H123 Br6 N5 O9 Ti3, 7.5(C2 H3 N)'
_chemical_formula_sum            'C113 H145.50 Br6 N12.50 O9 Ti3'
_chemical_formula_weight         2446.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.5584(2)
_cell_length_b                   26.9199(3)
_cell_length_c                   21.6443(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.7763(7)
_cell_angle_gamma                90
_cell_volume                     12497.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45430
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      70.33

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             5036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.278
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_detector                 'hybrid pixel detector'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            126455
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             22797
_reflns_number_gt                17330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1934P)²+23.8835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22797
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2932
_refine_ls_wR_factor_gt          0.2771
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.49642(6) 0.86997(5) 0.60525(6) 0.0567(3) Uani 1 1 d . . . . .
Br1 Br 0.44699(4) 0.93164(3) 0.67192(4) 0.0687(2) Uani 1 1 d . . . . .
Br2 Br 0.53961(4) 0.82245(4) 0.51711(4) 0.0785(3) Uani 1 1 d . . . . .
Ti2 Ti 0.76654(5) 0.75027(5) 0.51626(6) 0.0531(3) Uani 1 1 d . . . . .
Br3 Br 0.81364(4) 0.67174(3) 0.56415(4) 0.0721(2) Uani 1 1 d . . . . .
N3 N 0.6761(3) 0.7229(2) 0.5419(3) 0.0642(16) Uani 1 1 d D . . . .
Br4 Br 0.70431(4) 0.81856(3) 0.45779(4) 0.0671(2) Uani 1 1 d . . . . .
N4 N 0.7412(3) 0.7016(2) 0.4344(3) 0.0596(14) Uani 1 1 d . . . . .
Ti3 Ti 0.70416(5) 0.78372(5) 0.21114(5) 0.0497(3) Uani 1 1 d . . . . .
Br5 Br 0.73567(4) 0.81445(3) 0.11164(3) 0.0690(2) Uani 1 1 d . . . . .
N5 N 0.6555(2) 0.7650(2) 0.2919(3) 0.0549(13) Uani 1 1 d D . . . .
Br6 Br 0.69945(4) 0.87019(3) 0.25706(4) 0.0719(2) Uani 1 1 d . . . . .
N6 N 0.6060(3) 0.8014(3) 0.1706(3) 0.0651(15) Uani 1 1 d . . . . .
O1 O 0.4436(2) 0.81991(18) 0.6157(2) 0.0549(11) Uani 1 1 d . . . . .
O2 O 0.5610(2) 0.84931(18) 0.6579(2) 0.0545(11) Uani 1 1 d . . . . .
O3 O 0.7756(2) 0.78644(17) 0.5857(2) 0.0524(10) Uani 1 1 d . . . . .
O4 O 0.8334(2) 0.77059(18) 0.48167(19) 0.0544(10) Uani 1 1 d . . . . .
O5 O 0.77944(19) 0.77154(17) 0.24913(19) 0.0491(9) Uani 1 1 d . . . . .
O6 O 0.6865(2) 0.72072(18) 0.1863(2) 0.0537(10) Uani 1 1 d . . . . .
O7 O 0.4862(2) 0.72954(19) 0.2109(2) 0.0574(11) Uani 1 1 d . . . . .
H7 H 0.469062 0.753852 0.226608 0.086 Uiso 1 1 calc R U . . .
O8 O 0.4408(2) 0.7670(2) 0.4120(2) 0.0698(14) Uani 1 1 d . . . . .
H8 H 0.449223 0.781507 0.446223 0.105 Uiso 1 1 calc R U . . .
C1 C 0.4374(3) 0.7703(3) 0.6238(3) 0.0518(15) Uani 1 1 d . . . . .
C2 C 0.4040(3) 0.7422(3) 0.5765(3) 0.0513(15) Uani 1 1 d . . . . .
C3 C 0.4007(3) 0.6914(3) 0.5845(3) 0.0539(15) Uani 1 1 d . . . . .
H3 H 0.380395 0.672044 0.551779 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4257(3) 0.6672(3) 0.6380(3) 0.0543(15) Uani 1 1 d . . . . .
C5 C 0.4566(3) 0.6971(3) 0.6851(3) 0.0548(15) Uani 1 1 d . . . . .
H5 H 0.473026 0.681772 0.722855 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4640(3) 0.7476(3) 0.6785(3) 0.0525(15) Uani 1 1 d . . . . .
C7 C 0.4209(3) 0.6111(3) 0.6469(3) 0.0613(16) Uani 1 1 d D U . . .
C8 C 0.3841(7) 0.6056(5) 0.7059(6) 0.084(4) Uani 0.676(13) 1 d D U P A 1
H8A H 0.343621 0.622154 0.698336 0.126 Uiso 0.676(13) 1 calc R U P A 1
H8B H 0.377765 0.570273 0.714339 0.126 Uiso 0.676(13) 1 calc R U P A 1
H8C H 0.408196 0.620875 0.741813 0.126 Uiso 0.676(13) 1 calc R U P A 1
C9 C 0.4825(6) 0.5882(5) 0.6510(8) 0.085(4) Uani 0.676(13) 1 d D U P A 1
H9A H 0.478491 0.552303 0.656732 0.127 Uiso 0.676(13) 1 calc R U P A 1
H9B H 0.501772 0.594750 0.612725 0.127 Uiso 0.676(13) 1 calc R U P A 1
H9C H 0.508628 0.602273 0.686440 0.127 Uiso 0.676(13) 1 calc R U P A 1
C10 C 0.3738(6) 0.5883(5) 0.5937(6) 0.077(3) Uani 0.676(13) 1 d D U P A 1
H10A H 0.333466 0.605108 0.593267 0.116 Uiso 0.676(13) 1 calc R U P A 1
H10B H 0.390330 0.592911 0.553566 0.116 Uiso 0.676(13) 1 calc R U P A 1
H10C H 0.368519 0.552763 0.601442 0.116 Uiso 0.676(13) 1 calc R U P A 1
C8X C 0.3529(8) 0.5902(10) 0.6383(12) 0.075(7) Uani 0.324(13) 1 d D U P A 2
H8D H 0.331125 0.603473 0.599930 0.113 Uiso 0.324(13) 1 calc R U P A 2
H8E H 0.354305 0.553845 0.635858 0.113 Uiso 0.324(13) 1 calc R U P A 2
H8F H 0.330796 0.600082 0.673714 0.113 Uiso 0.324(13) 1 calc R U P A 2
C9X C 0.4546(11) 0.5907(10) 0.7059(10) 0.078(6) Uani 0.324(13) 1 d D U P A 2
H9D H 0.448778 0.554629 0.707265 0.116 Uiso 0.324(13) 1 calc R U P A 2
H9E H 0.499201 0.598243 0.707068 0.116 Uiso 0.324(13) 1 calc R U P A 2
H9F H 0.437807 0.605971 0.741816 0.116 Uiso 0.324(13) 1 calc R U P A 2
C10X C 0.4514(13) 0.5851(8) 0.5908(11) 0.081(7) Uani 0.324(13) 1 d D U P A 2
H10D H 0.430937 0.597226 0.551210 0.121 Uiso 0.324(13) 1 calc R U P A 2
H10E H 0.495993 0.593025 0.593555 0.121 Uiso 0.324(13) 1 calc R U P A 2
H10F H 0.446092 0.548992 0.593256 0.121 Uiso 0.324(13) 1 calc R U P A 2
C11 C 0.4993(3) 0.7778(3) 0.7285(3) 0.0528(15) Uani 1 1 d . . . . .
H11A H 0.491439 0.764348 0.769583 0.063 Uiso 1 1 calc R U . . .
H11B H 0.484135 0.812491 0.725962 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5958(3) 0.8123(2) 0.6852(3) 0.0500(14) Uani 1 1 d . . . . .
C13 C 0.5691(3) 0.7769(2) 0.7224(3) 0.0489(14) Uani 1 1 d . . . . .
C14 C 0.6068(3) 0.7393(3) 0.7495(3) 0.0558(16) Uani 1 1 d . . . . .
H14 H 0.588981 0.715836 0.775280 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6695(3) 0.7347(3) 0.7404(3) 0.0540(15) Uani 1 1 d . . . . .
C16 C 0.6946(3) 0.7711(3) 0.7041(3) 0.0539(15) Uani 1 1 d . . . . .
H16 H 0.737561 0.769157 0.697758 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6596(3) 0.8095(2) 0.6771(3) 0.0515(15) Uani 1 1 d . . . . .
C18 C 0.7067(3) 0.6903(3) 0.7690(4) 0.0651(18) Uani 1 1 d . . . . .
C19 C 0.7752(4) 0.6895(3) 0.7524(5) 0.076(2) Uani 1 1 d . . . . .
H19A H 0.775876 0.694811 0.707698 0.113 Uiso 1 1 calc R U . . .
H19B H 0.794139 0.657303 0.763962 0.113 Uiso 1 1 calc R U . . .
H19C H 0.798909 0.715994 0.775212 0.113 Uiso 1 1 calc R U . . .
C20 C 0.7089(4) 0.6902(4) 0.8394(4) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.733457 0.718605 0.856254 0.127 Uiso 1 1 calc R U . . .
H20B H 0.728118 0.659310 0.855767 0.127 Uiso 1 1 calc R U . . .
H20C H 0.666367 0.692641 0.851494 0.127 Uiso 1 1 calc R U . . .
C21 C 0.6765(4) 0.6413(3) 0.7437(6) 0.094(3) Uani 1 1 d . . . . .
H21A H 0.632204 0.641120 0.750586 0.141 Uiso 1 1 calc R U . . .
H21B H 0.697461 0.613091 0.765469 0.141 Uiso 1 1 calc R U . . .
H21C H 0.680511 0.638652 0.699163 0.141 Uiso 1 1 calc R U . . .
C22 C 0.6862(3) 0.8489(3) 0.6358(3) 0.0539(15) Uani 1 1 d . . . . .
H22A H 0.675461 0.839182 0.591956 0.065 Uiso 1 1 calc R U . . .
H22B H 0.664845 0.880765 0.642306 0.065 Uiso 1 1 calc R U . . .
C23 C 0.7974(3) 0.8269(2) 0.6178(3) 0.0465(13) Uani 1 1 d . . . . .
C24 C 0.7552(3) 0.8577(2) 0.6457(3) 0.0492(14) Uani 1 1 d . . . . .
C25 C 0.7795(3) 0.8982(3) 0.6780(3) 0.0516(14) Uani 1 1 d . . . . .
H25 H 0.751658 0.919424 0.696857 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8433(3) 0.9102(2) 0.6849(3) 0.0495(14) Uani 1 1 d . . . . .
C27 C 0.8826(3) 0.8785(3) 0.6565(3) 0.0504(14) Uani 1 1 d . . . . .
H27 H 0.926000 0.885688 0.660463 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8619(3) 0.8372(2) 0.6228(3) 0.0461(13) Uani 1 1 d . . . . .
C29 C 0.8660(3) 0.9572(3) 0.7198(3) 0.0599(17) Uani 1 1 d . . . . .
C30 C 0.8381(4) 1.0024(3) 0.6853(5) 0.081(2) Uani 1 1 d . . . . .
H30A H 0.850647 1.032503 0.708827 0.121 Uiso 1 1 calc R U . . .
H30B H 0.792558 0.999728 0.680834 0.121 Uiso 1 1 calc R U . . .
H30C H 0.853179 1.004129 0.644156 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9376(3) 0.9616(3) 0.7260(4) 0.0651(18) Uani 1 1 d . . . . .
H31A H 0.952256 0.962127 0.684632 0.098 Uiso 1 1 calc R U . . .
H31B H 0.955887 0.933035 0.749374 0.098 Uiso 1 1 calc R U . . .
H31C H 0.950173 0.992306 0.748092 0.098 Uiso 1 1 calc R U . . .
C32 C 0.8463(4) 0.9551(4) 0.7867(4) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.866713 0.926852 0.808874 0.124 Uiso 1 1 calc R U . . .
H32B H 0.800990 0.951314 0.784987 0.124 Uiso 1 1 calc R U . . .
H32C H 0.858884 0.985970 0.808609 0.124 Uiso 1 1 calc R U . . .
C33 C 0.9058(3) 0.8051(2) 0.5902(3) 0.0478(13) Uani 1 1 d . . . . .
H33A H 0.946663 0.804154 0.615658 0.057 Uiso 1 1 calc R U . . .
H33B H 0.889255 0.770810 0.587680 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8776(3) 0.8050(2) 0.4746(3) 0.0476(13) Uani 1 1 d . . . . .
C35 C 0.9158(3) 0.8223(2) 0.5261(3) 0.0484(14) Uani 1 1 d . . . . .
C36 C 0.9623(3) 0.8560(2) 0.5160(3) 0.0482(13) Uani 1 1 d . . . . .
H36 H 0.988221 0.868226 0.550817 0.058 Uiso 1 1 calc R U . . .
C37 C 0.9727(3) 0.8727(2) 0.4572(3) 0.0493(14) Uani 1 1 d . . . . .
C38 C 0.9317(3) 0.8562(2) 0.4071(3) 0.0500(14) Uani 1 1 d . . . . .
H38 H 0.936647 0.868563 0.366762 0.060 Uiso 1 1 calc R U . . .
C39 C 0.8837(3) 0.8224(2) 0.4142(3) 0.0482(14) Uani 1 1 d . . . . .
C40 C 1.0263(3) 0.9079(3) 0.4458(3) 0.0572(16) Uani 1 1 d . . . . .
C41 C 1.0685(4) 0.8821(3) 0.4027(4) 0.0674(19) Uani 1 1 d . . . . .
H41A H 1.084451 0.851079 0.421855 0.101 Uiso 1 1 calc R U . . .
H41B H 1.103467 0.903965 0.395743 0.101 Uiso 1 1 calc R U . . .
H41C H 1.044453 0.874778 0.362828 0.101 Uiso 1 1 calc R U . . .
C42 C 0.9989(4) 0.9559(3) 0.4152(5) 0.078(2) Uani 1 1 d . . . . .
H42A H 0.972715 0.947479 0.376975 0.116 Uiso 1 1 calc R U . . .
H42B H 1.032921 0.977681 0.405285 0.116 Uiso 1 1 calc R U . . .
H42C H 0.973681 0.972901 0.443902 0.116 Uiso 1 1 calc R U . . .
C43 C 1.0661(4) 0.9220(3) 0.5057(4) 0.071(2) Uani 1 1 d . . . . .
H43A H 1.039154 0.935166 0.535758 0.107 Uiso 1 1 calc R U . . .
H43B H 1.096495 0.947420 0.496722 0.107 Uiso 1 1 calc R U . . .
H43C H 1.088081 0.892560 0.523114 0.107 Uiso 1 1 calc R U . . .
C44 C 0.8404(3) 0.8055(2) 0.3598(3) 0.0489(14) Uani 1 1 d . . . . .
H44A H 0.841725 0.830184 0.326066 0.059 Uiso 1 1 calc R U . . .
H44B H 0.797449 0.805338 0.372219 0.059 Uiso 1 1 calc R U . . .
C45 C 0.8243(3) 0.7402(2) 0.2772(3) 0.0475(14) Uani 1 1 d . . . . .
C46 C 0.8542(3) 0.7545(2) 0.3343(3) 0.0492(14) Uani 1 1 d . . . . .
C47 C 0.8952(3) 0.7205(3) 0.3657(3) 0.0490(14) Uani 1 1 d . . . . .
H47 H 0.915336 0.729266 0.405267 0.059 Uiso 1 1 calc R U . . .
C48 C 0.9074(3) 0.6745(2) 0.3409(3) 0.0508(14) Uani 1 1 d . . . . .
C49 C 0.8801(3) 0.6639(3) 0.2813(3) 0.0496(14) Uani 1 1 d . . . . .
H49 H 0.889897 0.633275 0.262687 0.060 Uiso 1 1 calc R U . . .
C50 C 0.8388(3) 0.6963(3) 0.2477(3) 0.0489(14) Uani 1 1 d . . . . .
C51 C 0.9493(3) 0.6356(3) 0.3767(3) 0.0582(16) Uani 1 1 d . . . . .
C52 C 0.9720(4) 0.6523(3) 0.4419(4) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.998610 0.626401 0.462453 0.107 Uiso 1 1 calc R U . . .
H52B H 0.936187 0.658114 0.465383 0.107 Uiso 1 1 calc R U . . .
H52C H 0.996014 0.683048 0.439915 0.107 Uiso 1 1 calc R U . . .
C53 C 1.0072(4) 0.6253(3) 0.3415(4) 0.071(2) Uani 1 1 d . . . . .
H53A H 1.029260 0.656478 0.335783 0.107 Uiso 1 1 calc R U . . .
H53B H 0.993717 0.610698 0.300848 0.107 Uiso 1 1 calc R U . . .
H53C H 1.035037 0.602074 0.365612 0.107 Uiso 1 1 calc R U . . .
C54 C 0.9128(4) 0.5869(4) 0.3809(5) 0.086(3) Uani 1 1 d . . . . .
H54A H 0.940013 0.561729 0.402123 0.129 Uiso 1 1 calc R U . . .
H54B H 0.898333 0.575382 0.339017 0.129 Uiso 1 1 calc R U . . .
H54C H 0.876873 0.592646 0.404345 0.129 Uiso 1 1 calc R U . . .
C55 C 0.8105(3) 0.6827(3) 0.1838(3) 0.0490(14) Uani 1 1 d . . . . .
H55A H 0.841940 0.664850 0.161866 0.059 Uiso 1 1 calc R U . . .
H55B H 0.799028 0.713421 0.160334 0.059 Uiso 1 1 calc R U . . .
C56 C 0.6933(3) 0.6709(3) 0.1870(3) 0.0476(14) Uani 1 1 d . . . . .
C57 C 0.7532(3) 0.6503(2) 0.1848(3) 0.0472(13) Uani 1 1 d . . . . .
C58 C 0.7588(3) 0.5991(3) 0.1842(3) 0.0520(15) Uani 1 1 d . . . . .
H58 H 0.799018 0.585089 0.182413 0.062 Uiso 1 1 calc R U . . .
C59 C 0.7082(3) 0.5672(3) 0.1861(3) 0.0530(15) Uani 1 1 d . . . . .
C60 C 0.6498(3) 0.5894(3) 0.1874(3) 0.0526(15) Uani 1 1 d . . . . .
H60 H 0.614233 0.568627 0.187573 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6414(3) 0.6402(3) 0.1886(3) 0.0514(15) Uani 1 1 d . . . . .
C62 C 0.7172(4) 0.5114(3) 0.1900(4) 0.0644(18) Uani 1 1 d . . . . .
C63 C 0.7353(6) 0.4992(4) 0.2574(5) 0.099(3) Uani 1 1 d . . . . .
H63A H 0.774409 0.516131 0.271598 0.148 Uiso 1 1 calc R U . . .
H63B H 0.741026 0.463199 0.262056 0.148 Uiso 1 1 calc R U . . .
H63C H 0.702378 0.510238 0.282209 0.148 Uiso 1 1 calc R U . . .
C64 C 0.7694(4) 0.4937(3) 0.1519(5) 0.079(2) Uani 1 1 d . . . . .
H64A H 0.759493 0.503422 0.108336 0.119 Uiso 1 1 calc R U . . .
H64B H 0.773035 0.457483 0.154661 0.119 Uiso 1 1 calc R U . . .
H64C H 0.808940 0.508974 0.168230 0.119 Uiso 1 1 calc R U . . .
C65 C 0.6599(5) 0.4825(4) 0.1681(6) 0.101(3) Uani 1 1 d . . . . .
H65A H 0.624563 0.495052 0.188699 0.152 Uiso 1 1 calc R U . . .
H65B H 0.666547 0.447334 0.178297 0.152 Uiso 1 1 calc R U . . .
H65C H 0.650997 0.486302 0.123069 0.152 Uiso 1 1 calc R U . . .
C66 C 0.5776(3) 0.6633(3) 0.1882(3) 0.0531(15) Uani 1 1 d . . . . .
H66A H 0.549695 0.647229 0.154894 0.064 Uiso 1 1 calc R U . . .
H66B H 0.580908 0.698795 0.176959 0.064 Uiso 1 1 calc R U . . .
C67 C 0.4970(3) 0.6925(3) 0.2548(3) 0.0494(14) Uani 1 1 d . . . . .
C68 C 0.5464(3) 0.6602(3) 0.2487(3) 0.0493(14) Uani 1 1 d . . . . .
C69 C 0.5601(3) 0.6253(3) 0.2946(3) 0.0518(15) Uani 1 1 d . . . . .
H69 H 0.593962 0.603255 0.291109 0.062 Uiso 1 1 calc R U . . .
C70 C 0.5259(3) 0.6211(3) 0.3467(3) 0.0527(15) Uani 1 1 d . . . . .
C71 C 0.4752(3) 0.6517(3) 0.3484(3) 0.0564(16) Uani 1 1 d . . . . .
H71 H 0.450051 0.648349 0.381838 0.068 Uiso 1 1 calc R U . . .
C72 C 0.4590(3) 0.6878(3) 0.3025(3) 0.0551(16) Uani 1 1 d . . . . .
C73 C 0.5431(3) 0.5854(3) 0.4008(3) 0.0580(16) Uani 1 1 d . . . . .
C74 C 0.5979(4) 0.5509(3) 0.3893(4) 0.070(2) Uani 1 1 d . . . . .
H74A H 0.633738 0.571012 0.380046 0.105 Uiso 1 1 calc R U . . .
H74B H 0.585428 0.529043 0.353984 0.105 Uiso 1 1 calc R U . . .
H74C H 0.609363 0.530778 0.426380 0.105 Uiso 1 1 calc R U . . .
C75 C 0.4877(4) 0.5526(3) 0.4117(4) 0.076(2) Uani 1 1 d . . . . .
H75A H 0.500807 0.527284 0.442908 0.113 Uiso 1 1 calc R U . . .
H75B H 0.472125 0.536266 0.372697 0.113 Uiso 1 1 calc R U . . .
H75C H 0.454599 0.572978 0.426440 0.113 Uiso 1 1 calc R U . . .
C76 C 0.5629(5) 0.6164(4) 0.4598(4) 0.090(3) Uani 1 1 d . . . . .
H76A H 0.531133 0.641564 0.465214 0.135 Uiso 1 1 calc R U . . .
H76B H 0.602878 0.632677 0.455382 0.135 Uiso 1 1 calc R U . . .
H76C H 0.567329 0.594438 0.496133 0.135 Uiso 1 1 calc R U . . .
C77 C 0.4017(3) 0.7204(3) 0.3021(3) 0.0633(19) Uani 1 1 d . . . . .
H77A H 0.414650 0.755471 0.298887 0.076 Uiso 1 1 calc R U . . .
H77B H 0.373275 0.712510 0.264602 0.076 Uiso 1 1 calc R U . . .
C78 C 0.3862(3) 0.7405(3) 0.4131(3) 0.0581(17) Uani 1 1 d . . . . .
C79 C 0.3660(3) 0.7150(3) 0.3584(3) 0.0606(17) Uani 1 1 d . . . . .
C80 C 0.3117(3) 0.6874(3) 0.3564(3) 0.0619(18) Uani 1 1 d . . . . .
H80 H 0.298170 0.670317 0.319062 0.074 Uiso 1 1 calc R U . . .
C81 C 0.2760(3) 0.6831(3) 0.4060(3) 0.0584(17) Uani 1 1 d . . . . .
C82 C 0.2975(3) 0.7107(3) 0.4585(3) 0.0632(18) Uani 1 1 d . . . . .
H82 H 0.273432 0.710049 0.492874 0.076 Uiso 1 1 calc R U . . .
C83 C 0.3513(3) 0.7389(3) 0.4640(3) 0.0576(16) Uani 1 1 d . . . . .
C84 C 0.2194(4) 0.6494(4) 0.4051(4) 0.074(2) Uani 1 1 d . . . . .
C85 C 0.1959(4) 0.6332(4) 0.3398(4) 0.082(2) Uani 1 1 d . . . . .
H85A H 0.227080 0.611859 0.323142 0.123 Uiso 1 1 calc R U . . .
H85B H 0.188507 0.662516 0.313275 0.123 Uiso 1 1 calc R U . . .
H85C H 0.156840 0.614676 0.340788 0.123 Uiso 1 1 calc R U . . .
C86 C 0.2361(5) 0.6043(5) 0.4444(5) 0.099(3) Uani 1 1 d . . . . .
H86A H 0.199295 0.583046 0.445156 0.149 Uiso 1 1 calc R U . . .
H86B H 0.250440 0.614808 0.486854 0.149 Uiso 1 1 calc R U . . .
H86C H 0.269344 0.585844 0.426958 0.149 Uiso 1 1 calc R U . . .
C87 C 0.1650(4) 0.6773(4) 0.4323(4) 0.090(3) Uani 1 1 d . . . . .
H87A H 0.127080 0.657012 0.426352 0.135 Uiso 1 1 calc R U . . .
H87B H 0.157739 0.709103 0.410816 0.135 Uiso 1 1 calc R U . . .
H87C H 0.175899 0.683190 0.476701 0.135 Uiso 1 1 calc R U . . .
C88 C 0.3691(3) 0.7694(3) 0.5218(3) 0.0583(16) Uani 1 1 d . . . . .
H88A H 0.330490 0.783613 0.535815 0.070 Uiso 1 1 calc R U . . .
H88B H 0.395219 0.797549 0.510421 0.070 Uiso 1 1 calc R U . . .
N1 N 0.4308(4) 0.8991(3) 0.5299(3) 0.0794(19) Uani 1 1 d D U . . .
C89 C 0.3869(8) 0.9073(7) 0.4948(10) 0.189(8) Uani 1 1 d D U . . .
C90 C 0.3152(9) 0.9087(18) 0.484(2) 0.44(2) Uani 1 1 d D U . . .
H90A H 0.302654 0.919488 0.440921 0.660 Uiso 1 1 calc R U . . .
H90B H 0.298445 0.875453 0.489996 0.660 Uiso 1 1 calc R U . . .
H90C H 0.298914 0.932034 0.512723 0.660 Uiso 1 1 calc R U . . .
C93 C 0.6314(3) 0.7116(3) 0.5624(3) 0.0617(17) Uani 1 1 d D . . . .
C94 C 0.5757(3) 0.6955(3) 0.5899(4) 0.071(2) Uani 1 1 d D . . . .
H94A H 0.574708 0.659130 0.591647 0.106 Uiso 1 1 calc R U . . .
H94B H 0.538534 0.707579 0.564552 0.106 Uiso 1 1 calc R U . . .
H94C H 0.576386 0.708994 0.632038 0.106 Uiso 1 1 calc R U . . .
C95 C 0.7396(3) 0.6725(3) 0.3963(3) 0.0574(16) Uani 1 1 d . . . . .
C96 C 0.7385(3) 0.6353(3) 0.3482(3) 0.0612(17) Uani 1 1 d . . . . .
H96A H 0.774721 0.639657 0.324824 0.092 Uiso 1 1 calc R U . . .
H96B H 0.700167 0.638888 0.320077 0.092 Uiso 1 1 calc R U . . .
H96C H 0.739699 0.602199 0.367050 0.092 Uiso 1 1 calc R U . . .
C97 C 0.6256(3) 0.7569(3) 0.3296(3) 0.0596(16) Uani 1 1 d D . . . .
C98 C 0.5856(3) 0.7475(4) 0.3792(4) 0.072(2) Uani 1 1 d D . . . .
H98A H 0.580200 0.711620 0.384010 0.108 Uiso 1 1 calc R U . . .
H98B H 0.544828 0.763068 0.368476 0.108 Uiso 1 1 calc R U . . .
H98C H 0.604978 0.761559 0.418213 0.108 Uiso 1 1 calc R U . . .
C99 C 0.5627(5) 0.8091(3) 0.1437(5) 0.082(2) Uani 1 1 d . . . . .
C100 C 0.5014(6) 0.8164(5) 0.1037(7) 0.127(5) Uani 1 1 d . . . . .
H10M H 0.498745 0.792889 0.068924 0.190 Uiso 1 1 calc R U . . .
H10N H 0.499099 0.850435 0.087508 0.190 Uiso 1 1 calc R U . . .
H10P H 0.466670 0.810589 0.128731 0.190 Uiso 1 1 calc R U . . .
N7 N 0.4968(7) 0.9669(4) 0.4254(7) 0.158(5) Uani 1 1 d D U . . .
C101 C 0.5373(9) 0.9426(6) 0.4076(10) 0.166(6) Uani 1 1 d D U . . .
C102 C 0.5874(7) 0.9111(7) 0.3896(10) 0.173(7) Uani 1 1 d D U . . .
H10G H 0.618655 0.931704 0.371859 0.260 Uiso 1 1 calc R U . . .
H10H H 0.570395 0.886868 0.358653 0.260 Uiso 1 1 calc R U . . .
H10I H 0.606915 0.893611 0.426241 0.260 Uiso 1 1 calc R U . . .
O9 O 0.5507(3) 0.9319(2) 0.5780(3) 0.0845(17) Uani 1 1 d . . . . .
N8 N 0.6700(6) 0.9435(5) 0.5329(6) 0.149(4) Uani 1 1 d D U . . .
C103 C 0.7231(6) 0.9402(6) 0.5252(7) 0.140(5) Uani 1 1 d D U . . .
C104 C 0.7881(6) 0.9351(6) 0.5115(6) 0.123(4) Uani 1 1 d D U . . .
H10J H 0.789561 0.916985 0.472436 0.184 Uiso 1 1 calc R U . . .
H10K H 0.811806 0.916846 0.545241 0.184 Uiso 1 1 calc R U . . .
H10L H 0.806463 0.968176 0.507784 0.184 Uiso 1 1 calc R U . . .
N9 N 0.7681(7) 0.5227(5) 0.4332(8) 0.107(4) Uani 0.654(11) 1 d D U P B 1
C105 C 0.7902(7) 0.4870(5) 0.4165(7) 0.089(4) Uani 0.654(11) 1 d D U P B 1
C106 C 0.8221(7) 0.4437(5) 0.3987(6) 0.118(3) Uani 1 1 d D U . . .
N9X N 0.9406(12) 0.4317(14) 0.434(2) 0.159(12) Uani 0.346(11) 1 d D U P B 2
C5X C 0.8863(12) 0.4359(13) 0.4202(19) 0.122(8) Uani 0.346(11) 1 d D U P B 2
N10 N 0.6192(11) 0.5681(10) 0.6113(14) 0.185(9) Uani 0.654(11) 1 d D U P B 1
C107 C 0.6672(11) 0.5586(9) 0.5944(13) 0.149(7) Uani 0.654(11) 1 d D U P B 1
C108 C 0.7288(9) 0.5477(7) 0.5820(9) 0.162(5) Uani 1 1 d D U . . .
N10X N 0.7555(15) 0.5454(11) 0.4677(11) 0.110(7) Uani 0.346(11) 1 d D U P B 2
C7X C 0.742(2) 0.5464(17) 0.5182(13) 0.139(8) Uani 0.346(11) 1 d D U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.793(5) . ?
Ti1 O2 1.796(5) . ?
Ti1 O9 2.154(6) . ?
Ti1 N1 2.193(7) . ?
Ti1 Br1 2.5066(15) . ?
Ti1 Br2 2.5496(14) . ?
Ti2 O4 1.777(5) . ?
Ti2 O3 1.785(4) . ?
Ti2 N3 2.206(5) . ?
Ti2 N4 2.228(6) . ?
Ti2 Br3 2.5224(16) . ?
Ti2 Br4 2.5375(16) . ?
N3 C93 1.143(8) . ?
N4 C95 1.134(9) . ?
Ti3 O5 1.774(4) . ?
Ti3 O6 1.808(5) . ?
Ti3 N5 2.188(5) . ?
Ti3 N6 2.260(7) . ?
Ti3 Br5 2.4653(13) . ?
Ti3 Br6 2.5371(15) . ?
N5 C97 1.111(8) . ?
N6 C99 1.068(11) . ?
O1 C1 1.355(8) . ?
O2 C12 1.347(8) . ?
O3 C23 1.349(8) . ?
O4 C34 1.347(7) . ?
O5 C45 1.378(8) . ?
O6 C56 1.349(8) . ?
O7 C67 1.381(8) . ?
O7 H7 0.8400 . ?
O8 C78 1.379(9) . ?
O8 H8 0.8400 . ?
C1 C6 1.403(10) . ?
C1 C2 1.412(10) . ?
C2 C3 1.380(10) . ?
C2 C88 1.525(10) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(10) . ?
C4 C7 1.526(11) . ?
C5 C6 1.378(10) . ?
C5 H5 0.9500 . ?
C6 C11 1.498(9) . ?
C7 C9 1.458(14) . ?
C7 C9X 1.509(18) . ?
C7 C8X 1.564(15) . ?
C7 C8 1.577(11) . ?
C7 C10 1.580(12) . ?
C7 C10X 1.600(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.524(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.407(9) . ?
C12 C17 1.407(9) . ?
C13 C14 1.390(10) . ?
C14 C15 1.392(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(9) . ?
C15 C18 1.535(11) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9500 . ?
C17 C22 1.533(9) . ?
C18 C20 1.520(12) . ?
C18 C21 1.546(13) . ?
C18 C19 1.555(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.501(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.412(9) . ?
C23 C28 1.413(8) . ?
C24 C25 1.370(10) . ?
C25 C26 1.405(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(9) . ?
C26 C29 1.528(10) . ?
C27 C28 1.379(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.508(8) . ?
C29 C30 1.519(12) . ?
C29 C31 1.540(10) . ?
C29 C32 1.551(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.500(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.397(9) . ?
C34 C39 1.408(9) . ?
C35 C36 1.386(9) . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(9) . ?
C37 C40 1.534(9) . ?
C38 C39 1.399(9) . ?
C38 H38 0.9500 . ?
C39 C44 1.496(9) . ?
C40 C43 1.530(11) . ?
C40 C41 1.533(10) . ?
C40 C42 1.540(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.520(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.390(9) . ?
C45 C50 1.393(9) . ?
C46 C47 1.401(9) . ?
C47 C48 1.385(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(9) . ?
C48 C51 1.540(10) . ?
C49 C50 1.396(9) . ?
C49 H49 0.9500 . ?
C50 C55 1.500(9) . ?
C51 C52 1.513(11) . ?
C51 C54 1.535(12) . ?
C51 C53 1.551(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.514(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.395(9) . ?
C56 C57 1.410(8) . ?
C57 C58 1.383(10) . ?
C58 C59 1.393(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(9) . ?
C59 C62 1.516(11) . ?
C60 C61 1.379(10) . ?
C60 H60 0.9500 . ?
C61 C66 1.509(8) . ?
C62 C65 1.496(12) . ?
C62 C63 1.508(13) . ?
C62 C64 1.535(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.534(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.388(9) . ?
C67 C68 1.391(9) . ?
C68 C69 1.377(10) . ?
C69 C70 1.412(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(9) . ?
C70 C73 1.533(10) . ?
C71 C72 1.409(10) . ?
C71 H71 0.9500 . ?
C72 C77 1.514(10) . ?
C73 C75 1.522(11) . ?
C73 C74 1.542(10) . ?
C73 C76 1.548(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.511(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.394(9) . ?
C78 C79 1.400(10) . ?
C79 C80 1.385(11) . ?
C80 C81 1.387(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.397(11) . ?
C81 C84 1.519(11) . ?
C82 C83 1.380(11) . ?
C82 H82 0.9500 . ?
C83 C88 1.514(10) . ?
C84 C86 1.504(15) . ?
C84 C85 1.518(11) . ?
C84 C87 1.557(12) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.173(12) . ?
C89 C90 1.541(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C93 C94 1.459(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.443(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.464(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.519(15) . ?
C100 H10M 0.9800 . ?
C100 H10N 0.9800 . ?
C100 H10P 0.9800 . ?
N7 C101 1.187(14) . ?
C101 C102 1.456(15) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N8 C103 1.177(14) . ?
C103 C104 1.468(15) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
N9 C105 1.147(14) . ?
C105 C106 1.425(15) . ?
C106 C5X 1.431(17) . ?
N9X C5X 1.182(17) . ?
N10 C107 1.160(17) . ?
C107 C108 1.412(17) . ?
C108 C7X 1.439(18) . ?
N10X C7X 1.157(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 98.6(2) . . ?
O1 Ti1 O9 170.4(2) . . ?
O2 Ti1 O9 90.3(2) . . ?
O1 Ti1 N1 89.5(3) . . ?
O2 Ti1 N1 169.4(2) . . ?
O9 Ti1 N1 81.2(3) . . ?
O1 Ti1 Br1 96.52(14) . . ?
O2 Ti1 Br1 100.79(15) . . ?
O9 Ti1 Br1 85.35(19) . . ?
N1 Ti1 Br1 84.9(2) . . ?
O1 Ti1 Br2 90.06(15) . . ?
O2 Ti1 Br2 90.06(14) . . ?
O9 Ti1 Br2 86.24(19) . . ?
N1 Ti1 Br2 83.1(2) . . ?
Br1 Ti1 Br2 166.29(7) . . ?
O4 Ti2 O3 99.4(2) . . ?
O4 Ti2 N3 169.7(2) . . ?
O3 Ti2 N3 89.7(2) . . ?
O4 Ti2 N4 89.4(2) . . ?
O3 Ti2 N4 171.2(2) . . ?
N3 Ti2 N4 81.5(2) . . ?
O4 Ti2 Br3 96.94(16) . . ?
O3 Ti2 Br3 96.07(16) . . ?
N3 Ti2 Br3 86.93(19) . . ?
N4 Ti2 Br3 83.67(18) . . ?
O4 Ti2 Br4 88.72(16) . . ?
O3 Ti2 Br4 91.85(16) . . ?
N3 Ti2 Br4 86.04(19) . . ?
N4 Ti2 Br4 87.41(18) . . ?
Br3 Ti2 Br4 169.37(6) . . ?
C93 N3 Ti2 171.2(6) . . ?
C95 N4 Ti2 166.1(6) . . ?
O5 Ti3 O6 96.9(2) . . ?
O5 Ti3 N5 94.4(2) . . ?
O6 Ti3 N5 85.3(2) . . ?
O5 Ti3 N6 175.2(2) . . ?
O6 Ti3 N6 85.5(2) . . ?
N5 Ti3 N6 81.5(2) . . ?
O5 Ti3 Br5 98.46(13) . . ?
O6 Ti3 Br5 97.08(15) . . ?
N5 Ti3 Br5 166.50(16) . . ?
N6 Ti3 Br5 85.39(17) . . ?
O5 Ti3 Br6 93.37(15) . . ?
O6 Ti3 Br6 164.08(14) . . ?
N5 Ti3 Br6 81.78(16) . . ?
N6 Ti3 Br6 83.43(18) . . ?
Br5 Ti3 Br6 93.43(5) . . ?
C97 N5 Ti3 173.2(6) . . ?
C99 N6 Ti3 169.8(7) . . ?
C1 O1 Ti1 146.1(4) . . ?
C12 O2 Ti1 150.3(4) . . ?
C23 O3 Ti2 151.1(4) . . ?
C34 O4 Ti2 150.7(4) . . ?
C45 O5 Ti3 152.4(4) . . ?
C56 O6 Ti3 155.5(4) . . ?
C67 O7 H7 109.5 . . ?
C78 O8 H8 109.5 . . ?
O1 C1 C6 120.1(6) . . ?
O1 C1 C2 119.0(6) . . ?
C6 C1 C2 120.8(6) . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 C88 123.1(6) . . ?
C1 C2 C88 118.7(6) . . ?
C2 C3 C4 123.3(7) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 116.7(7) . . ?
C3 C4 C7 123.0(6) . . ?
C5 C4 C7 120.3(6) . . ?
C6 C5 C4 122.5(7) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C11 121.0(6) . . ?
C1 C6 C11 120.5(6) . . ?
C9 C7 C4 110.7(7) . . ?
C9X C7 C4 115.7(12) . . ?
C9X C7 C8X 109.6(12) . . ?
C4 C7 C8X 114.6(12) . . ?
C9 C7 C8 116.0(9) . . ?
C4 C7 C8 104.0(7) . . ?
C9 C7 C10 113.3(9) . . ?
C4 C7 C10 109.8(7) . . ?
C8 C7 C10 102.4(8) . . ?
C9X C7 C10X 106.5(14) . . ?
C4 C7 C10X 107.4(9) . . ?
C8X C7 C10X 101.8(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C6 C11 C13 111.3(5) . . ?
C6 C11 H11A 109.4 . . ?
C13 C11 H11A 109.4 . . ?
C6 C11 H11B 109.4 . . ?
C13 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 C13 120.6(5) . . ?
O2 C12 C17 119.5(6) . . ?
C13 C12 C17 119.8(6) . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 C11 121.0(6) . . ?
C12 C13 C11 120.3(6) . . ?
C13 C14 C15 122.7(6) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 117.0(7) . . ?
C14 C15 C18 119.2(6) . . ?
C16 C15 C18 123.8(6) . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 119.3(6) . . ?
C16 C17 C22 123.1(5) . . ?
C12 C17 C22 117.6(6) . . ?
C20 C18 C15 111.5(7) . . ?
C20 C18 C21 108.8(8) . . ?
C15 C18 C21 109.8(7) . . ?
C20 C18 C19 107.3(7) . . ?
C15 C18 C19 112.8(6) . . ?
C21 C18 C19 106.5(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 116.7(6) . . ?
C24 C22 H22A 108.1 . . ?
C17 C22 H22A 108.1 . . ?
C24 C22 H22B 108.1 . . ?
C17 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
O3 C23 C24 119.3(5) . . ?
O3 C23 C28 119.2(5) . . ?
C24 C23 C28 121.5(6) . . ?
C25 C24 C23 117.2(6) . . ?
C25 C24 C22 121.4(6) . . ?
C23 C24 C22 121.2(6) . . ?
C24 C25 C26 123.8(6) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 116.5(6) . . ?
C27 C26 C29 123.1(6) . . ?
C25 C26 C29 120.3(6) . . ?
C28 C27 C26 123.3(6) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C23 117.6(5) . . ?
C27 C28 C33 121.6(5) . . ?
C23 C28 C33 120.7(6) . . ?
C30 C29 C26 109.2(6) . . ?
C30 C29 C31 109.0(6) . . ?
C26 C29 C31 112.1(6) . . ?
C30 C29 C32 110.8(7) . . ?
C26 C29 C32 109.2(6) . . ?
C31 C29 C32 106.6(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 114.3(5) . . ?
C35 C33 H33A 108.7 . . ?
C28 C33 H33A 108.7 . . ?
C35 C33 H33B 108.7 . . ?
C28 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O4 C34 C35 120.4(5) . . ?
O4 C34 C39 117.8(6) . . ?
C35 C34 C39 121.8(6) . . ?
C36 C35 C34 118.1(6) . . ?
C36 C35 C33 121.4(6) . . ?
C34 C35 C33 120.5(6) . . ?
C35 C36 C37 122.8(6) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 117.4(6) . . ?
C36 C37 C40 122.7(6) . . ?
C38 C37 C40 119.9(6) . . ?
C39 C38 C37 122.5(6) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C34 117.2(6) . . ?
C38 C39 C44 121.4(6) . . ?
C34 C39 C44 121.3(6) . . ?
C43 C40 C41 108.2(6) . . ?
C43 C40 C37 112.6(6) . . ?
C41 C40 C37 108.7(6) . . ?
C43 C40 C42 108.3(7) . . ?
C41 C40 C42 110.1(6) . . ?
C37 C40 C42 108.9(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C46 115.5(5) . . ?
C39 C44 H44A 108.4 . . ?
C46 C44 H44A 108.4 . . ?
C39 C44 H44B 108.4 . . ?
C46 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
O5 C45 C46 117.6(6) . . ?
O5 C45 C50 119.9(6) . . ?
C46 C45 C50 122.5(6) . . ?
C45 C46 C47 117.6(6) . . ?
C45 C46 C44 119.0(6) . . ?
C47 C46 C44 123.4(6) . . ?
C48 C47 C46 122.1(6) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C49 117.6(6) . . ?
C47 C48 C51 122.5(6) . . ?
C49 C48 C51 119.9(6) . . ?
C48 C49 C50 122.8(6) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C45 C50 C49 116.9(6) . . ?
C45 C50 C55 122.7(6) . . ?
C49 C50 C55 120.4(6) . . ?
C52 C51 C54 108.5(7) . . ?
C52 C51 C48 112.7(6) . . ?
C54 C51 C48 109.4(6) . . ?
C52 C51 C53 108.0(6) . . ?
C54 C51 C53 108.5(7) . . ?
C48 C51 C53 109.5(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 112.6(5) . . ?
C50 C55 H55A 109.1 . . ?
C57 C55 H55A 109.1 . . ?
C50 C55 H55B 109.1 . . ?
C57 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
O6 C56 C61 120.2(5) . . ?
O6 C56 C57 119.3(5) . . ?
C61 C56 C57 120.5(6) . . ?
C58 C57 C56 118.3(6) . . ?
C58 C57 C55 120.1(5) . . ?
C56 C57 C55 121.6(6) . . ?
C57 C58 C59 123.0(6) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 H58 118.5 . . ?
C58 C59 C60 116.5(6) . . ?
C58 C59 C62 121.1(6) . . ?
C60 C59 C62 122.4(6) . . ?
C61 C60 C59 123.1(6) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C60 C61 C56 118.7(6) . . ?
C60 C61 C66 122.0(6) . . ?
C56 C61 C66 119.3(6) . . ?
C65 C62 C63 108.5(9) . . ?
C65 C62 C59 113.5(7) . . ?
C63 C62 C59 106.8(6) . . ?
C65 C62 C64 107.2(7) . . ?
C63 C62 C64 108.7(8) . . ?
C59 C62 C64 112.0(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 116.7(6) . . ?
C61 C66 H66A 108.1 . . ?
C68 C66 H66A 108.1 . . ?
C61 C66 H66B 108.1 . . ?
C68 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
O7 C67 C72 120.4(6) . . ?
O7 C67 C68 117.7(5) . . ?
C72 C67 C68 121.9(6) . . ?
C69 C68 C67 117.9(5) . . ?
C69 C68 C66 125.0(6) . . ?
C67 C68 C66 116.9(6) . . ?
C68 C69 C70 122.7(6) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 117.1(6) . . ?
C71 C70 C73 119.1(6) . . ?
C69 C70 C73 123.8(6) . . ?
C70 C71 C72 122.4(6) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.8 . . ?
C67 C72 C71 117.7(6) . . ?
C67 C72 C77 119.1(6) . . ?
C71 C72 C77 123.2(6) . . ?
C75 C73 C70 110.4(6) . . ?
C75 C73 C74 107.6(6) . . ?
C70 C73 C74 112.5(6) . . ?
C75 C73 C76 109.9(7) . . ?
C70 C73 C76 108.5(6) . . ?
C74 C73 C76 107.8(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 114.9(6) . . ?
C79 C77 H77A 108.5 . . ?
C72 C77 H77A 108.5 . . ?
C79 C77 H77B 108.5 . . ?
C72 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
O8 C78 C83 124.0(7) . . ?
O8 C78 C79 115.6(6) . . ?
C83 C78 C79 120.4(6) . . ?
C80 C79 C78 118.6(6) . . ?
C80 C79 C77 121.6(7) . . ?
C78 C79 C77 119.7(7) . . ?
C79 C80 C81 123.6(7) . . ?
C79 C80 H80 118.2 . . ?
C81 C80 H80 118.2 . . ?
C80 C81 C82 114.9(7) . . ?
C80 C81 C84 123.1(7) . . ?
C82 C81 C84 121.9(6) . . ?
C83 C82 C81 124.7(6) . . ?
C83 C82 H82 117.6 . . ?
C81 C82 H82 117.6 . . ?
C82 C83 C78 117.7(7) . . ?
C82 C83 C88 120.7(6) . . ?
C78 C83 C88 121.6(7) . . ?
C86 C84 C85 109.5(9) . . ?
C86 C84 C81 109.2(7) . . ?
C85 C84 C81 112.1(6) . . ?
C86 C84 C87 108.7(8) . . ?
C85 C84 C87 107.2(7) . . ?
C81 C84 C87 110.0(8) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 C2 116.4(6) . . ?
C83 C88 H88A 108.2 . . ?
C2 C88 H88A 108.2 . . ?
C83 C88 H88B 108.2 . . ?
C2 C88 H88B 108.2 . . ?
H88A C88 H88B 107.3 . . ?
C89 N1 Ti1 165.1(12) . . ?
N1 C89 C90 147(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N3 C93 C94 177.8(10) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N4 C95 C96 179.2(9) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 178.6(9) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 176.1(12) . . ?
C99 C100 H10M 109.5 . . ?
C99 C100 H10N 109.5 . . ?
H10M C100 H10N 109.5 . . ?
C99 C100 H10P 109.5 . . ?
H10M C100 H10P 109.5 . . ?
H10N C100 H10P 109.5 . . ?
N7 C101 C102 176.2(19) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N8 C103 C104 176.5(19) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N9 C105 C106 175.4(19) . . ?
N9X C5X C106 174(5) . . ?
N10 C107 C108 172(4) . . ?
N10X C7X C108 178(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -38.9(8) . . . . ?
N1 Ti1 O1 C1 134.3(8) . . . . ?
Br1 Ti1 O1 C1 -140.9(8) . . . . ?
Br2 Ti1 O1 C1 51.2(8) . . . . ?
O1 Ti1 O2 C12 33.5(8) . . . . ?
O9 Ti1 O2 C12 -142.8(8) . . . . ?
N1 Ti1 O2 C12 -106.0(16) . . . . ?
Br1 Ti1 O2 C12 131.9(7) . . . . ?
Br2 Ti1 O2 C12 -56.5(7) . . . . ?
O4 Ti2 O3 C23 25.7(9) . . . . ?
N3 Ti2 O3 C23 -149.3(9) . . . . ?
Br3 Ti2 O3 C23 123.8(9) . . . . ?
Br4 Ti2 O3 C23 -63.3(9) . . . . ?
O3 Ti2 O4 C34 -24.6(9) . . . . ?
N3 Ti2 O4 C34 126.4(14) . . . . ?
N4 Ti2 O4 C34 154.5(9) . . . . ?
Br3 Ti2 O4 C34 -122.0(9) . . . . ?
Br4 Ti2 O4 C34 67.0(9) . . . . ?
O6 Ti3 O5 C45 -20.0(8) . . . . ?
N5 Ti3 O5 C45 65.8(8) . . . . ?
Br5 Ti3 O5 C45 -118.2(8) . . . . ?
Br6 Ti3 O5 C45 147.8(8) . . . . ?
O5 Ti3 O6 C56 18.3(9) . . . . ?
N5 Ti3 O6 C56 -75.6(9) . . . . ?
N6 Ti3 O6 C56 -157.5(9) . . . . ?
Br5 Ti3 O6 C56 117.7(9) . . . . ?
Br6 Ti3 O6 C56 -111.3(9) . . . . ?
Ti1 O1 C1 C6 66.5(9) . . . . ?
Ti1 O1 C1 C2 -113.4(8) . . . . ?
O1 C1 C2 C3 177.0(5) . . . . ?
C6 C1 C2 C3 -2.9(8) . . . . ?
O1 C1 C2 C88 -7.8(8) . . . . ?
C6 C1 C2 C88 172.3(5) . . . . ?
C1 C2 C3 C4 3.6(9) . . . . ?
C88 C2 C3 C4 -171.3(6) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C2 C3 C4 C7 179.0(6) . . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C7 C4 C5 C6 177.8(6) . . . . ?
C4 C5 C6 C1 2.7(9) . . . . ?
C4 C5 C6 C11 -177.6(5) . . . . ?
O1 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
O1 C1 C6 C11 0.2(8) . . . . ?
C2 C1 C6 C11 -179.9(5) . . . . ?
C3 C4 C7 C9 115.0(9) . . . . ?
C5 C4 C7 C9 -64.9(10) . . . . ?
C3 C4 C7 C9X 175.8(12) . . . . ?
C5 C4 C7 C9X -4.0(13) . . . . ?
C3 C4 C7 C8X -55.2(13) . . . . ?
C5 C4 C7 C8X 125.0(12) . . . . ?
C3 C4 C7 C8 -119.8(8) . . . . ?
C5 C4 C7 C8 60.4(9) . . . . ?
C3 C4 C7 C10 -10.8(10) . . . . ?
C5 C4 C7 C10 169.4(7) . . . . ?
C3 C4 C7 C10X 57.0(14) . . . . ?
C5 C4 C7 C10X -122.8(13) . . . . ?
C5 C6 C11 C13 85.2(7) . . . . ?
C1 C6 C11 C13 -95.1(7) . . . . ?
Ti1 O2 C12 C13 -61.1(10) . . . . ?
Ti1 O2 C12 C17 119.9(7) . . . . ?
O2 C12 C13 C14 179.9(6) . . . . ?
C17 C12 C13 C14 -1.1(9) . . . . ?
O2 C12 C13 C11 4.5(9) . . . . ?
C17 C12 C13 C11 -176.5(6) . . . . ?
C6 C11 C13 C14 -86.9(8) . . . . ?
C6 C11 C13 C12 88.4(8) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
C11 C13 C14 C15 174.1(6) . . . . ?
C13 C14 C15 C16 2.3(10) . . . . ?
C13 C14 C15 C18 -176.3(7) . . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
C18 C15 C16 C17 177.5(7) . . . . ?
C15 C16 C17 C12 -1.1(10) . . . . ?
C15 C16 C17 C22 -178.5(7) . . . . ?
O2 C12 C17 C16 -178.7(6) . . . . ?
C13 C12 C17 C16 2.2(10) . . . . ?
O2 C12 C17 C22 -1.2(9) . . . . ?
C13 C12 C17 C22 179.7(6) . . . . ?
C14 C15 C18 C20 -61.4(9) . . . . ?
C16 C15 C18 C20 120.0(8) . . . . ?
C14 C15 C18 C21 59.2(9) . . . . ?
C16 C15 C18 C21 -119.4(8) . . . . ?
C14 C15 C18 C19 177.8(7) . . . . ?
C16 C15 C18 C19 -0.8(11) . . . . ?
C16 C17 C22 C24 -24.6(10) . . . . ?
C12 C17 C22 C24 158.0(6) . . . . ?
Ti2 O3 C23 C24 123.6(8) . . . . ?
Ti2 O3 C23 C28 -56.7(11) . . . . ?
O3 C23 C24 C25 179.7(6) . . . . ?
C28 C23 C24 C25 0.0(9) . . . . ?
O3 C23 C24 C22 -5.3(9) . . . . ?
C28 C23 C24 C22 174.9(6) . . . . ?
C17 C22 C24 C25 -102.5(7) . . . . ?
C17 C22 C24 C23 82.8(8) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C22 C24 C25 C26 -175.3(6) . . . . ?
C24 C25 C26 C27 0.2(10) . . . . ?
C24 C25 C26 C29 177.8(6) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C29 C26 C27 C28 -177.3(6) . . . . ?
C26 C27 C28 C23 -0.5(9) . . . . ?
C26 C27 C28 C33 177.1(6) . . . . ?
O3 C23 C28 C27 -179.3(5) . . . . ?
C24 C23 C28 C27 0.4(9) . . . . ?
O3 C23 C28 C33 3.0(9) . . . . ?
C24 C23 C28 C33 -177.2(6) . . . . ?
C27 C26 C29 C30 114.2(8) . . . . ?
C25 C26 C29 C30 -63.2(8) . . . . ?
C27 C26 C29 C31 -6.6(9) . . . . ?
C25 C26 C29 C31 175.9(6) . . . . ?
C27 C26 C29 C32 -124.5(7) . . . . ?
C25 C26 C29 C32 58.0(9) . . . . ?
C27 C28 C33 C35 -86.8(7) . . . . ?
C23 C28 C33 C35 90.8(7) . . . . ?
Ti2 O4 C34 C35 56.2(12) . . . . ?
Ti2 O4 C34 C39 -124.1(8) . . . . ?
O4 C34 C35 C36 177.1(6) . . . . ?
C39 C34 C35 C36 -2.5(9) . . . . ?
O4 C34 C35 C33 -3.6(9) . . . . ?
C39 C34 C35 C33 176.7(6) . . . . ?
C28 C33 C35 C36 88.7(7) . . . . ?
C28 C33 C35 C34 -90.5(7) . . . . ?
C34 C35 C36 C37 -0.7(9) . . . . ?
C33 C35 C36 C37 -179.9(6) . . . . ?
C35 C36 C37 C38 3.5(9) . . . . ?
C35 C36 C37 C40 -176.7(6) . . . . ?
C36 C37 C38 C39 -3.2(9) . . . . ?
C40 C37 C38 C39 177.0(6) . . . . ?
C37 C38 C39 C34 0.2(9) . . . . ?
C37 C38 C39 C44 179.8(6) . . . . ?
O4 C34 C39 C38 -176.9(6) . . . . ?
C35 C34 C39 C38 2.7(9) . . . . ?
O4 C34 C39 C44 3.5(9) . . . . ?
C35 C34 C39 C44 -176.8(6) . . . . ?
C36 C37 C40 C43 0.1(9) . . . . ?
C38 C37 C40 C43 179.9(6) . . . . ?
C36 C37 C40 C41 119.9(7) . . . . ?
C38 C37 C40 C41 -60.3(8) . . . . ?
C36 C37 C40 C42 -120.1(7) . . . . ?
C38 C37 C40 C42 59.7(8) . . . . ?
C38 C39 C44 C46 101.3(7) . . . . ?
C34 C39 C44 C46 -79.1(7) . . . . ?
Ti3 O5 C45 C46 -131.2(7) . . . . ?
Ti3 O5 C45 C50 49.6(10) . . . . ?
O5 C45 C46 C47 173.8(5) . . . . ?
C50 C45 C46 C47 -7.1(8) . . . . ?
O5 C45 C46 C44 -5.6(8) . . . . ?
C50 C45 C46 C44 173.6(5) . . . . ?
C39 C44 C46 C45 -167.6(5) . . . . ?
C39 C44 C46 C47 13.1(8) . . . . ?
C45 C46 C47 C48 1.5(8) . . . . ?
C44 C46 C47 C48 -179.2(5) . . . . ?
C46 C47 C48 C49 3.6(9) . . . . ?
C46 C47 C48 C51 -176.1(6) . . . . ?
C47 C48 C49 C50 -3.6(9) . . . . ?
C51 C48 C49 C50 176.1(6) . . . . ?
O5 C45 C50 C49 -173.8(5) . . . . ?
C46 C45 C50 C49 7.0(8) . . . . ?
O5 C45 C50 C55 4.3(8) . . . . ?
C46 C45 C50 C55 -174.8(5) . . . . ?
C48 C49 C50 C45 -1.5(9) . . . . ?
C48 C49 C50 C55 -179.7(5) . . . . ?
C47 C48 C51 C52 3.0(9) . . . . ?
C49 C48 C51 C52 -176.7(6) . . . . ?
C47 C48 C51 C54 123.8(7) . . . . ?
C49 C48 C51 C54 -55.9(8) . . . . ?
C47 C48 C51 C53 -117.3(7) . . . . ?
C49 C48 C51 C53 62.9(8) . . . . ?
C45 C50 C55 C57 -94.0(7) . . . . ?
C49 C50 C55 C57 84.0(7) . . . . ?
Ti3 O6 C56 C61 131.2(8) . . . . ?
Ti3 O6 C56 C57 -49.9(11) . . . . ?
O6 C56 C57 C58 -178.7(5) . . . . ?
C61 C56 C57 C58 0.2(9) . . . . ?
O6 C56 C57 C55 1.9(8) . . . . ?
C61 C56 C57 C55 -179.2(5) . . . . ?
C50 C55 C57 C58 -92.3(7) . . . . ?
C50 C55 C57 C56 87.1(7) . . . . ?
C56 C57 C58 C59 -0.5(9) . . . . ?
C55 C57 C58 C59 178.9(6) . . . . ?
C57 C58 C59 C60 1.3(9) . . . . ?
C57 C58 C59 C62 -175.6(6) . . . . ?
C58 C59 C60 C61 -1.7(9) . . . . ?
C62 C59 C60 C61 175.1(6) . . . . ?
C59 C60 C61 C56 1.5(9) . . . . ?
C59 C60 C61 C66 178.2(6) . . . . ?
O6 C56 C61 C60 178.2(5) . . . . ?
C57 C56 C61 C60 -0.6(9) . . . . ?
O6 C56 C61 C66 1.4(8) . . . . ?
C57 C56 C61 C66 -177.5(5) . . . . ?
C58 C59 C62 C65 -158.4(8) . . . . ?
C60 C59 C62 C65 24.9(10) . . . . ?
C58 C59 C62 C63 82.1(9) . . . . ?
C60 C59 C62 C63 -94.6(9) . . . . ?
C58 C59 C62 C64 -36.7(10) . . . . ?
C60 C59 C62 C64 146.6(7) . . . . ?
C60 C61 C66 C68 74.1(8) . . . . ?
C56 C61 C66 C68 -109.2(7) . . . . ?
O7 C67 C68 C69 175.7(6) . . . . ?
C72 C67 C68 C69 -5.4(10) . . . . ?
O7 C67 C68 C66 -9.5(9) . . . . ?
C72 C67 C68 C66 169.4(6) . . . . ?
C61 C66 C68 C69 -23.2(10) . . . . ?
C61 C66 C68 C67 162.4(6) . . . . ?
C67 C68 C69 C70 0.6(10) . . . . ?
C66 C68 C69 C70 -173.7(6) . . . . ?
C68 C69 C70 C71 3.6(10) . . . . ?
C68 C69 C70 C73 -175.2(6) . . . . ?
C69 C70 C71 C72 -3.3(10) . . . . ?
C73 C70 C71 C72 175.6(7) . . . . ?
O7 C67 C72 C71 -175.4(6) . . . . ?
C68 C67 C72 C71 5.7(10) . . . . ?
O7 C67 C72 C77 6.0(10) . . . . ?
C68 C67 C72 C77 -172.9(7) . . . . ?
C70 C71 C72 C67 -1.2(11) . . . . ?
C70 C71 C72 C77 177.3(7) . . . . ?
C71 C70 C73 C75 55.3(9) . . . . ?
C69 C70 C73 C75 -125.9(7) . . . . ?
C71 C70 C73 C74 175.5(7) . . . . ?
C69 C70 C73 C74 -5.7(10) . . . . ?
C71 C70 C73 C76 -65.3(9) . . . . ?
C69 C70 C73 C76 113.5(8) . . . . ?
C67 C72 C77 C79 -175.7(7) . . . . ?
C71 C72 C77 C79 5.8(11) . . . . ?
O8 C78 C79 C80 179.5(7) . . . . ?
C83 C78 C79 C80 -1.5(11) . . . . ?
O8 C78 C79 C77 -3.7(10) . . . . ?
C83 C78 C79 C77 175.3(7) . . . . ?
C72 C77 C79 C80 -101.5(9) . . . . ?
C72 C77 C79 C78 81.8(10) . . . . ?
C78 C79 C80 C81 -0.4(12) . . . . ?
C77 C79 C80 C81 -177.2(7) . . . . ?
C79 C80 C81 C82 2.4(11) . . . . ?
C79 C80 C81 C84 -174.9(8) . . . . ?
C80 C81 C82 C83 -2.7(11) . . . . ?
C84 C81 C82 C83 174.7(8) . . . . ?
C81 C82 C83 C78 1.0(12) . . . . ?
C81 C82 C83 C88 177.2(7) . . . . ?
O8 C78 C83 C82 -179.8(7) . . . . ?
C79 C78 C83 C82 1.3(11) . . . . ?
O8 C78 C83 C88 4.0(11) . . . . ?
C79 C78 C83 C88 -175.0(7) . . . . ?
C80 C81 C84 C86 105.0(9) . . . . ?
C82 C81 C84 C86 -72.1(10) . . . . ?
C80 C81 C84 C85 -16.5(12) . . . . ?
C82 C81 C84 C85 166.3(8) . . . . ?
C80 C81 C84 C87 -135.7(8) . . . . ?
C82 C81 C84 C87 47.1(10) . . . . ?
C82 C83 C88 C2 84.0(8) . . . . ?
C78 C83 C88 C2 -99.9(8) . . . . ?
C3 C2 C88 C83 -23.5(8) . . . . ?
C1 C2 C88 C83 161.6(5) . . . . ?
Ti1 N1 C89 C90 30(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 Br2 0.84 2.60 3.311(6) 143.0 . yes
C94 H94A N10 0.98 2.65 3.57(3) 157.1 . yes
C96 H96C N9 0.98 2.61 3.572(17) 165.6 . yes
C96 H96C N10X 0.98 2.66 3.54(3) 149.5 . yes
C98 H98B O8 0.98 2.52 3.312(8) 137.7 . yes
C98 H98C Br2 0.98 3.14 3.816(8) 127.4 . yes
C98 H98C Br4 0.98 2.70 3.497(8) 138.4 . yes
C100 H10N N9X 0.98 2.61 3.47(4) 147.0 2_655 yes
C102 H10I Br4 0.98 2.94 3.740(15) 139.1 . yes

_refine_diff_density_max         2.764
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.145



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2009076'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C132 H158 F6 O12 Ti4, 6.5(C2 H3 N)'
_chemical_formula_sum            'C145 H177.50 F6 N6.50 O12 Ti4'
_chemical_formula_weight         2509.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7656(7)
_cell_length_b                   22.6045(5)
_cell_length_c                   24.6564(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.923(2)
_cell_angle_gamma                90
_cell_volume                     13801.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17627
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      30.92

_exptl_crystal_description       block
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             5324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
; 
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.2
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            69296
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15792
_reflns_number_gt                9515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+64.8427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15792
_refine_ls_number_parameters     824
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.40040(3) 0.73878(3) 0.26704(3) 0.02910(18) Uani 1 1 d . . . . .
Ti2 Ti 0.53754(3) 0.76104(3) 0.34471(3) 0.02727(18) Uani 1 1 d . . . . .
F1 F 0.43650(9) 0.69689(9) 0.20770(8) 0.0269(5) Uani 1 1 d . . . . .
F2 F 0.56800(9) 0.80305(9) 0.28236(9) 0.0294(5) Uani 1 1 d . . . . .
F3 F 0.47072(9) 0.74917(10) 0.30402(9) 0.0283(5) Uani 1 1 d . . . . .
O1 O 0.36969(11) 0.79375(12) 0.30858(11) 0.0304(6) Uani 1 1 d . . . . .
O2 O 0.33774(11) 0.73647(12) 0.21696(11) 0.0303(6) Uani 1 1 d . . . . .
O3 O 0.38307(11) 0.67307(12) 0.30279(11) 0.0291(6) Uani 1 1 d . . . . .
O4 O 0.52334(10) 0.70383(11) 0.39328(10) 0.0255(6) Uani 1 1 d . . . . .
O5 O 0.61351(11) 0.76464(12) 0.37079(11) 0.0272(6) Uani 1 1 d D . . . .
H5 H 0.6372(14) 0.7521(19) 0.3512(16) 0.033 Uiso 1 1 d D U . . .
O6 O 0.51565(11) 0.82425(11) 0.38177(11) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.35633(16) 0.85016(18) 0.32207(17) 0.0317(9) Uani 1 1 d . . . . .
C2 C 0.37478(16) 0.87325(18) 0.37104(17) 0.0310(9) Uani 1 1 d . . . . .
C3 C 0.36111(17) 0.93145(18) 0.38327(17) 0.0334(9) Uani 1 1 d . . . . .
H3 H 0.374388 0.948281 0.416176 0.040 Uiso 1 1 calc R U . . .
C4 C 0.32875(17) 0.96584(18) 0.34910(18) 0.0345(9) Uani 1 1 d . . . . .
C5 C 0.30981(18) 0.93972(19) 0.30082(18) 0.0367(10) Uani 1 1 d . . . . .
H5A H 0.287027 0.962157 0.277256 0.044 Uiso 1 1 calc R U . . .
C6 C 0.32306(17) 0.88252(18) 0.28626(17) 0.0338(9) Uani 1 1 d . . . . .
C7 C 0.31304(18) 1.02994(19) 0.36088(19) 0.0384(10) Uani 1 1 d . . . . .
C8 C 0.3327(2) 1.0502(2) 0.4163(2) 0.0458(12) Uani 1 1 d . . . . .
H8A H 0.316480 1.025470 0.444309 0.069 Uiso 1 1 calc R U . . .
H8B H 0.322188 1.091571 0.421874 0.069 Uiso 1 1 calc R U . . .
H8C H 0.372106 1.046827 0.418594 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3385(2) 1.0698(2) 0.3178(2) 0.0457(11) Uani 1 1 d . . . . .
H9A H 0.326482 1.110730 0.323057 0.069 Uiso 1 1 calc R U . . .
H9B H 0.327260 1.056305 0.281567 0.069 Uiso 1 1 calc R U . . .
H9C H 0.377919 1.067964 0.321245 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2512(2) 1.0364(2) 0.3595(2) 0.0461(12) Uani 1 1 d . . . . .
H10A H 0.235647 1.012022 0.388211 0.069 Uiso 1 1 calc R U . . .
H10B H 0.237006 1.023264 0.324166 0.069 Uiso 1 1 calc R U . . .
H10C H 0.241490 1.077900 0.365269 0.069 Uiso 1 1 calc R U . . .
C11 C 0.30122(18) 0.85606(19) 0.23374(17) 0.0361(10) Uani 1 1 d . . . . .
H11A H 0.331808 0.844981 0.210461 0.043 Uiso 1 1 calc R U . . .
H11B H 0.279443 0.886212 0.214154 0.043 Uiso 1 1 calc R U . . .
C12 C 0.28689(16) 0.74453(18) 0.23829(15) 0.0293(8) Uani 1 1 d . . . . .
C13 C 0.26647(17) 0.80173(19) 0.24364(16) 0.0337(9) Uani 1 1 d . . . . .
C14 C 0.21367(18) 0.8082(2) 0.26180(18) 0.0382(10) Uani 1 1 d . . . . .
H14 H 0.198994 0.846839 0.265002 0.046 Uiso 1 1 calc R U . . .
C15 C 0.18216(18) 0.7602(2) 0.27524(18) 0.0401(10) Uani 1 1 d . . . . .
C16 C 0.20607(18) 0.7043(2) 0.27420(18) 0.0378(10) Uani 1 1 d . . . . .
H16 H 0.185997 0.671190 0.286358 0.045 Uiso 1 1 calc R U . . .
C17 C 0.25863(16) 0.69545(19) 0.25583(16) 0.0323(9) Uani 1 1 d . . . . .
C18 C 0.1232(2) 0.7670(3) 0.2933(2) 0.0554(14) Uani 1 1 d . . . . .
C19 C 0.1221(3) 0.7606(4) 0.3548(3) 0.095(3) Uani 1 1 d . . . . .
H19A H 0.084594 0.761766 0.366951 0.142 Uiso 1 1 calc R U . . .
H19B H 0.142408 0.793137 0.371674 0.142 Uiso 1 1 calc R U . . .
H19C H 0.138494 0.722793 0.365422 0.142 Uiso 1 1 calc R U . . .
C20 C 0.0995(3) 0.8263(4) 0.2765(4) 0.103(3) Uani 1 1 d . . . . .
H20A H 0.100624 0.830197 0.236918 0.154 Uiso 1 1 calc R U . . .
H20B H 0.120588 0.858251 0.293359 0.154 Uiso 1 1 calc R U . . .
H20C H 0.061962 0.828798 0.288288 0.154 Uiso 1 1 calc R U . . .
C21 C 0.0877(2) 0.7193(3) 0.2674(3) 0.0724(18) Uani 1 1 d . . . . .
H21A H 0.101123 0.680218 0.278241 0.109 Uiso 1 1 calc R U . . .
H21B H 0.088788 0.722990 0.227826 0.109 Uiso 1 1 calc R U . . .
H21C H 0.050486 0.724152 0.279474 0.109 Uiso 1 1 calc R U . . .
C22 C 0.28339(17) 0.63383(18) 0.25785(17) 0.0329(9) Uani 1 1 d . . . . .
H22A H 0.256082 0.604631 0.245435 0.040 Uiso 1 1 calc R U . . .
H22B H 0.314022 0.632137 0.232586 0.040 Uiso 1 1 calc R U . . .
C23 C 0.35196(16) 0.63852(17) 0.33439(16) 0.0284(8) Uani 1 1 d . . . . .
C24 C 0.30328(17) 0.61704(18) 0.31430(17) 0.0328(9) Uani 1 1 d . . . . .
C25 C 0.27308(17) 0.5808(2) 0.3476(2) 0.0398(10) Uani 1 1 d . . . . .
H25 H 0.239859 0.565225 0.334139 0.048 Uiso 1 1 calc R U . . .
C26 C 0.29001(18) 0.5663(2) 0.4007(2) 0.0421(11) Uani 1 1 d . . . . .
C27 C 0.33822(18) 0.5908(2) 0.41929(19) 0.0401(10) Uani 1 1 d . . . . .
H27 H 0.349743 0.582751 0.455469 0.048 Uiso 1 1 calc R U . . .
C28 C 0.37017(16) 0.62642(18) 0.38755(17) 0.0313(9) Uani 1 1 d . . . . .
C29 C 0.2549(2) 0.5297(2) 0.4388(2) 0.0546(14) Uani 1 1 d . . . . .
C30 C 0.2214(3) 0.5731(3) 0.4730(3) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.199536 0.598266 0.448919 0.114 Uiso 1 1 calc R U . . .
H30B H 0.245741 0.597818 0.495045 0.114 Uiso 1 1 calc R U . . .
H30C H 0.197604 0.550666 0.496894 0.114 Uiso 1 1 calc R U . . .
C31 C 0.2181(3) 0.4884(3) 0.4076(3) 0.086(2) Uani 1 1 d . . . . .
H31A H 0.192417 0.511592 0.385656 0.129 Uiso 1 1 calc R U . . .
H31B H 0.198289 0.463569 0.433075 0.129 Uiso 1 1 calc R U . . .
H31C H 0.239615 0.463310 0.383843 0.129 Uiso 1 1 calc R U . . .
C32 C 0.2903(2) 0.4911(2) 0.4761(3) 0.0598(15) Uani 1 1 d . . . . .
H32A H 0.267283 0.464989 0.497385 0.090 Uiso 1 1 calc R U . . .
H32B H 0.311536 0.516515 0.500560 0.090 Uiso 1 1 calc R U . . .
H32C H 0.314684 0.467275 0.454082 0.090 Uiso 1 1 calc R U . . .
C33 C 0.42177(16) 0.65263(18) 0.40920(16) 0.0303(9) Uani 1 1 d . . . . .
H33A H 0.417226 0.660923 0.448284 0.036 Uiso 1 1 calc R U . . .
H33B H 0.427505 0.691035 0.390864 0.036 Uiso 1 1 calc R U . . .
C34 C 0.52295(16) 0.64345(17) 0.39890(15) 0.0269(8) Uani 1 1 d . . . . .
C35 C 0.47258(17) 0.61549(18) 0.40284(16) 0.0301(9) Uani 1 1 d . . . . .
C36 C 0.47138(18) 0.55408(18) 0.40430(16) 0.0321(9) Uani 1 1 d . . . . .
H36 H 0.437406 0.534622 0.405224 0.039 Uiso 1 1 calc R U . . .
C37 C 0.51818(18) 0.52009(18) 0.40444(17) 0.0334(9) Uani 1 1 d . . . . .
C38 C 0.56702(17) 0.54984(18) 0.40404(16) 0.0312(9) Uani 1 1 d . . . . .
H38 H 0.599443 0.527426 0.405904 0.037 Uiso 1 1 calc R U . . .
C39 C 0.57070(16) 0.61169(17) 0.40100(15) 0.0274(8) Uani 1 1 d . . . . .
C40 C 0.5139(2) 0.45213(19) 0.4050(2) 0.0410(11) Uani 1 1 d . . . . .
C41 C 0.4920(3) 0.4313(2) 0.3491(2) 0.0594(15) Uani 1 1 d . . . . .
H41A H 0.456583 0.449162 0.341948 0.089 Uiso 1 1 calc R U . . .
H41B H 0.488572 0.388067 0.349053 0.089 Uiso 1 1 calc R U . . .
H41C H 0.517084 0.443312 0.320747 0.089 Uiso 1 1 calc R U . . .
C42 C 0.4737(2) 0.4317(2) 0.4479(2) 0.0494(12) Uani 1 1 d . . . . .
H42A H 0.486559 0.444297 0.483941 0.074 Uiso 1 1 calc R U . . .
H42B H 0.470680 0.388522 0.447027 0.074 Uiso 1 1 calc R U . . .
H42C H 0.438261 0.449391 0.440287 0.074 Uiso 1 1 calc R U . . .
C43 C 0.5681(2) 0.4224(2) 0.4161(3) 0.0703(19) Uani 1 1 d . . . . .
H43A H 0.594034 0.435107 0.388894 0.105 Uiso 1 1 calc R U . . .
H43B H 0.563688 0.379383 0.414364 0.105 Uiso 1 1 calc R U . . .
H43C H 0.581391 0.433672 0.452327 0.105 Uiso 1 1 calc R U . . .
C44 C 0.62609(16) 0.64109(17) 0.39866(16) 0.0296(8) Uani 1 1 d . . . . .
H44A H 0.654144 0.610669 0.405494 0.035 Uiso 1 1 calc R U . . .
H44B H 0.631291 0.656633 0.361575 0.035 Uiso 1 1 calc R U . . .
C45 C 0.62564(15) 0.75024(17) 0.42468(15) 0.0267(8) Uani 1 1 d . . . . .
C46 C 0.63443(15) 0.69128(17) 0.43890(16) 0.0269(8) Uani 1 1 d . . . . .
C47 C 0.65073(16) 0.67960(18) 0.49199(16) 0.0291(8) Uani 1 1 d . . . . .
H47 H 0.658747 0.639991 0.502178 0.035 Uiso 1 1 calc R U . . .
C48 C 0.65572(16) 0.72448(18) 0.53101(16) 0.0299(9) Uani 1 1 d . . . . .
C49 C 0.64077(15) 0.78122(18) 0.51539(16) 0.0286(8) Uani 1 1 d . . . . .
H49 H 0.641277 0.811678 0.541942 0.034 Uiso 1 1 calc R U . . .
C50 C 0.62509(16) 0.79547(17) 0.46256(16) 0.0287(8) Uani 1 1 d . . . . .
C51 C 0.67966(18) 0.71058(19) 0.58712(17) 0.0346(9) Uani 1 1 d . . . . .
C52 C 0.6489(2) 0.6602(2) 0.61449(19) 0.0482(12) Uani 1 1 d . . . . .
H52A H 0.611438 0.672457 0.620278 0.072 Uiso 1 1 calc R U . . .
H52B H 0.666168 0.650945 0.649492 0.072 Uiso 1 1 calc R U . . .
H52C H 0.649319 0.625109 0.591208 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7394(2) 0.6918(2) 0.5795(2) 0.0470(12) Uani 1 1 d . . . . .
H53A H 0.740701 0.655155 0.558386 0.070 Uiso 1 1 calc R U . . .
H53B H 0.756652 0.685433 0.615085 0.070 Uiso 1 1 calc R U . . .
H53C H 0.758677 0.723138 0.560220 0.070 Uiso 1 1 calc R U . . .
C54 C 0.6791(2) 0.7642(2) 0.62461(18) 0.0458(12) Uani 1 1 d . . . . .
H54A H 0.701967 0.795405 0.609634 0.069 Uiso 1 1 calc R U . . .
H54B H 0.693053 0.752808 0.660553 0.069 Uiso 1 1 calc R U . . .
H54C H 0.642078 0.778829 0.627747 0.069 Uiso 1 1 calc R U . . .
C55 C 0.60601(17) 0.85733(17) 0.44868(17) 0.0316(9) Uani 1 1 d . . . . .
H55A H 0.609775 0.863989 0.409240 0.038 Uiso 1 1 calc R U . . .
H55B H 0.629226 0.886430 0.467949 0.038 Uiso 1 1 calc R U . . .
C56 C 0.50456(17) 0.85074(16) 0.43041(16) 0.0281(8) Uani 1 1 d . . . . .
C57 C 0.54750(17) 0.86739(17) 0.46414(17) 0.0314(9) Uani 1 1 d . . . . .
C58 C 0.53439(18) 0.89217(18) 0.51405(17) 0.0354(10) Uani 1 1 d . . . . .
H58 H 0.563073 0.903769 0.537789 0.043 Uiso 1 1 calc R U . . .
C59 C 0.48235(18) 0.9007(2) 0.53081(18) 0.0378(10) Uani 1 1 d . . . . .
C60 C 0.44044(18) 0.88338(18) 0.49550(17) 0.0332(9) Uani 1 1 d . . . . .
H60 H 0.404100 0.888982 0.506149 0.040 Uiso 1 1 calc R U . . .
C61 C 0.45066(16) 0.85803(16) 0.44502(16) 0.0289(8) Uani 1 1 d . . . . .
C62 C 0.4702(2) 0.9279(2) 0.58697(19) 0.0478(11) Uani 1 1 d D U . . .
C63 C 0.4131(4) 0.9317(7) 0.6003(5) 0.076(4) Uani 0.524(9) 1 d D U P A 1
H63A H 0.396362 0.892705 0.596017 0.114 Uiso 0.524(9) 1 calc R U P A 1
H63B H 0.409550 0.945091 0.637834 0.114 Uiso 0.524(9) 1 calc R U P A 1
H63C H 0.395147 0.959981 0.575818 0.114 Uiso 0.524(9) 1 calc R U P A 1
C64 C 0.5014(4) 0.9858(4) 0.5919(4) 0.053(3) Uani 0.524(9) 1 d D U P A 1
H64A H 0.539145 0.979177 0.582270 0.080 Uiso 0.524(9) 1 calc R U P A 1
H64B H 0.485321 1.015203 0.567260 0.080 Uiso 0.524(9) 1 calc R U P A 1
H64C H 0.499724 1.000313 0.629276 0.080 Uiso 0.524(9) 1 calc R U P A 1
C65 C 0.4999(5) 0.8854(5) 0.6298(4) 0.062(3) Uani 0.524(9) 1 d D U P A 1
H65A H 0.538341 0.882551 0.621201 0.093 Uiso 0.524(9) 1 calc R U P A 1
H65B H 0.496094 0.901573 0.666434 0.093 Uiso 0.524(9) 1 calc R U P A 1
H65C H 0.483587 0.845921 0.628129 0.093 Uiso 0.524(9) 1 calc R U P A 1
C63X C 0.4380(5) 0.9871(4) 0.5756(4) 0.054(3) Uani 0.476(9) 1 d D U P A 2
H63D H 0.407836 0.979088 0.550513 0.081 Uiso 0.476(9) 1 calc R U P A 2
H63E H 0.424076 1.002529 0.609809 0.081 Uiso 0.476(9) 1 calc R U P A 2
H63F H 0.462181 1.016354 0.559557 0.081 Uiso 0.476(9) 1 calc R U P A 2
C64X C 0.5155(5) 0.9369(7) 0.6239(5) 0.075(5) Uani 0.476(9) 1 d D U P A 2
H64D H 0.502580 0.954183 0.657784 0.113 Uiso 0.476(9) 1 calc R U P A 2
H64E H 0.532880 0.898805 0.631643 0.113 Uiso 0.476(9) 1 calc R U P A 2
H64F H 0.541537 0.963714 0.607369 0.113 Uiso 0.476(9) 1 calc R U P A 2
C65X C 0.4268(5) 0.8879(5) 0.6158(4) 0.052(3) Uani 0.476(9) 1 d D U P A 2
H65D H 0.395987 0.881482 0.591144 0.077 Uiso 0.476(9) 1 calc R U P A 2
H65E H 0.443097 0.849664 0.625422 0.077 Uiso 0.476(9) 1 calc R U P A 2
H65F H 0.414595 0.907647 0.648786 0.077 Uiso 0.476(9) 1 calc R U P A 2
C66 C 0.40497(16) 0.83278(18) 0.41085(17) 0.0307(9) Uani 1 1 d . . . . .
H66A H 0.378083 0.816074 0.435873 0.037 Uiso 1 1 calc R U . . .
H66B H 0.419712 0.799326 0.389811 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3270(4) 0.7307(5) 0.5006(4) 0.153(4) Uani 1 1 d D . . . .
C67 C 0.3012(4) 0.7351(4) 0.4583(4) 0.105(3) Uani 1 1 d D . . . .
C68 C 0.2687(3) 0.7440(4) 0.4080(3) 0.085(2) Uani 1 1 d D . . . .
H68A H 0.231946 0.755824 0.417429 0.128 Uiso 1 1 calc R U . . .
H68B H 0.267459 0.707065 0.387303 0.128 Uiso 1 1 calc R U . . .
H68C H 0.285239 0.775111 0.386112 0.128 Uiso 1 1 calc R U . . .
N2 N 0.5293(3) 0.7459(5) 0.6267(3) 0.153(4) Uani 1 1 d D . . . .
C69 C 0.5148(3) 0.7413(4) 0.5819(3) 0.082(2) Uani 1 1 d D . . . .
C70 C 0.4956(3) 0.7351(3) 0.5272(2) 0.0727(19) Uani 1 1 d D . . . .
H70A H 0.456906 0.726199 0.527036 0.109 Uiso 1 1 calc R U . . .
H70B H 0.515072 0.702803 0.509531 0.109 Uiso 1 1 calc R U . . .
H70C H 0.501791 0.772059 0.507439 0.109 Uiso 1 1 calc R U . . .
N3 N 0.5839(12) 0.9718(19) 0.2849(14) 0.36(2) Uani 0.5 1 d D U P B -1
C71 C 0.5453(13) 0.9505(16) 0.2636(14) 0.269(18) Uani 0.5 1 d D U P B -1
C72 C 0.4909(14) 0.9247(8) 0.258(2) 0.188(18) Uani 0.5 1 d D U P B -1
H72A H 0.481120 0.905538 0.292057 0.282 Uiso 0.5 1 calc R U P B -1
H72B H 0.490644 0.895337 0.228699 0.282 Uiso 0.5 1 calc R U P B -1
H72C H 0.464796 0.956021 0.249343 0.282 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O3 1.783(3) . ?
Ti1 O1 1.788(3) . ?
Ti1 F3 1.967(2) . ?
Ti1 O2 1.968(3) . ?
Ti1 F1 1.970(2) . ?
Ti1 F2 2.059(2) 2_655 ?
Ti1 Ti2 3.2162(10) 2_655 ?
Ti2 O6 1.785(3) . ?
Ti2 O4 1.801(3) . ?
Ti2 F3 1.940(2) . ?
Ti2 F2 1.968(2) . ?
Ti2 O5 1.980(3) . ?
Ti2 F1 2.052(2) 2_655 ?
O1 C1 1.360(5) . ?
O2 C12 1.385(5) . ?
O3 C23 1.353(5) . ?
O4 C34 1.372(5) . ?
O5 C45 1.396(4) . ?
O5 H5 0.816(19) . ?
O6 C56 1.372(5) . ?
C1 C2 1.386(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.393(6) . ?
C2 C66 1.528(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(6) . ?
C4 C7 1.529(6) . ?
C5 C6 1.383(6) . ?
C5 H5A 0.9500 . ?
C6 C11 1.518(6) . ?
C7 C8 1.514(6) . ?
C7 C9 1.537(7) . ?
C7 C10 1.539(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.522(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.385(6) . ?
C12 C13 1.395(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 C18 1.541(7) . ?
C16 C17 1.400(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.522(6) . ?
C18 C20 1.520(9) . ?
C18 C21 1.523(9) . ?
C18 C19 1.525(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.517(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.384(6) . ?
C23 C28 1.406(6) . ?
C24 C25 1.388(6) . ?
C25 C26 1.405(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(6) . ?
C26 C29 1.533(7) . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C33 1.499(6) . ?
C29 C31 1.506(9) . ?
C29 C32 1.531(7) . ?
C29 C30 1.545(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.523(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.384(6) . ?
C34 C35 1.403(6) . ?
C35 C36 1.389(6) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(6) . ?
C37 C40 1.540(6) . ?
C38 C39 1.403(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.526(6) . ?
C40 C43 1.521(7) . ?
C40 C42 1.536(7) . ?
C40 C41 1.547(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.519(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.385(5) . ?
C45 C46 1.395(5) . ?
C46 C47 1.389(5) . ?
C47 C48 1.402(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(6) . ?
C48 C51 1.529(5) . ?
C49 C50 1.391(5) . ?
C49 H49 0.9500 . ?
C50 C55 1.513(5) . ?
C51 C54 1.524(6) . ?
C51 C52 1.533(6) . ?
C51 C53 1.554(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.521(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.391(5) . ?
C56 C61 1.398(6) . ?
C57 C58 1.395(6) . ?
C58 C59 1.373(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.400(6) . ?
C59 C62 1.548(6) . ?
C60 C61 1.397(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.512(5) . ?
C62 C64X 1.447(11) . ?
C62 C63 1.459(10) . ?
C62 C64 1.523(10) . ?
C62 C63X 1.580(10) . ?
C62 C65X 1.583(10) . ?
C62 C65 1.599(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N1 C67 1.218(10) . ?
C67 C68 1.481(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N2 C69 1.162(9) . ?
C69 C70 1.429(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N3 C71 1.185(17) . ?
C71 C72 1.472(17) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ti1 O1 100.82(13) . . ?
O3 Ti1 F3 95.08(11) . . ?
O1 Ti1 F3 91.89(11) . . ?
O3 Ti1 O2 95.42(12) . . ?
O1 Ti1 O2 92.27(12) . . ?
F3 Ti1 O2 167.77(11) . . ?
O3 Ti1 F1 94.73(11) . . ?
O1 Ti1 F1 164.18(12) . . ?
F3 Ti1 F1 89.57(9) . . ?
O2 Ti1 F1 83.34(10) . . ?
O3 Ti1 F2 167.74(12) . 2_655 ?
O1 Ti1 F2 91.02(11) . 2_655 ?
F3 Ti1 F2 81.24(9) . 2_655 ?
O2 Ti1 F2 87.19(11) . 2_655 ?
F1 Ti1 F2 73.64(9) . 2_655 ?
O3 Ti1 Ti2 132.53(9) . 2_655 ?
O1 Ti1 Ti2 126.55(10) . 2_655 ?
F3 Ti1 Ti2 86.94(7) . 2_655 ?
O2 Ti1 Ti2 81.34(9) . 2_655 ?
F1 Ti1 Ti2 37.80(6) . 2_655 ?
F2 Ti1 Ti2 36.02(6) 2_655 2_655 ?
O6 Ti2 O4 99.80(12) . . ?
O6 Ti2 F3 96.42(11) . . ?
O4 Ti2 F3 94.05(11) . . ?
O6 Ti2 F2 97.87(11) . . ?
O4 Ti2 F2 161.35(11) . . ?
F3 Ti2 F2 89.84(9) . . ?
O6 Ti2 O5 95.49(12) . . ?
O4 Ti2 O5 90.47(12) . . ?
F3 Ti2 O5 166.35(11) . . ?
F2 Ti2 O5 81.93(10) . . ?
O6 Ti2 F1 171.33(11) . 2_655 ?
O4 Ti2 F1 88.73(10) . 2_655 ?
F3 Ti2 F1 81.37(9) . 2_655 ?
F2 Ti2 F1 73.81(9) . 2_655 ?
O5 Ti2 F1 85.87(10) . 2_655 ?
O6 Ti2 Ti1 135.81(9) . 2_655 ?
O4 Ti2 Ti1 123.95(9) . 2_655 ?
F3 Ti2 Ti1 87.18(7) . 2_655 ?
F2 Ti2 Ti1 37.97(7) . 2_655 ?
O5 Ti2 Ti1 79.63(8) . 2_655 ?
F1 Ti2 Ti1 36.02(6) 2_655 2_655 ?
Ti1 F1 Ti2 106.18(10) . 2_655 ?
Ti2 F2 Ti1 106.01(10) . 2_655 ?
Ti2 F3 Ti1 176.22(13) . . ?
C1 O1 Ti1 154.0(3) . . ?
C12 O2 Ti1 118.1(2) . . ?
C23 O3 Ti1 155.4(3) . . ?
C34 O4 Ti2 141.6(2) . . ?
C45 O5 Ti2 119.2(2) . . ?
C45 O5 H5 110(3) . . ?
Ti2 O5 H5 119(3) . . ?
C56 O6 Ti2 149.7(2) . . ?
O1 C1 C2 119.2(4) . . ?
O1 C1 C6 118.5(4) . . ?
C2 C1 C6 122.2(4) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 C66 119.0(4) . . ?
C3 C2 C66 123.0(4) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C7 124.1(4) . . ?
C5 C4 C7 118.5(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C11 120.5(4) . . ?
C1 C6 C11 121.9(4) . . ?
C8 C7 C4 112.3(4) . . ?
C8 C7 C9 108.5(4) . . ?
C4 C7 C9 108.5(4) . . ?
C8 C7 C10 107.2(4) . . ?
C4 C7 C10 110.0(4) . . ?
C9 C7 C10 110.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 112.1(4) . . ?
C6 C11 H11A 109.2 . . ?
C13 C11 H11A 109.2 . . ?
C6 C11 H11B 109.2 . . ?
C13 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 118.7(4) . . ?
O2 C12 C13 119.4(4) . . ?
C17 C12 C13 121.8(4) . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 C11 121.7(4) . . ?
C14 C13 C11 120.1(4) . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 C18 122.3(4) . . ?
C16 C15 C18 119.9(5) . . ?
C15 C16 C17 122.2(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C16 117.6(4) . . ?
C12 C17 C22 122.5(4) . . ?
C16 C17 C22 119.8(4) . . ?
C20 C18 C21 107.0(6) . . ?
C20 C18 C19 110.0(6) . . ?
C21 C18 C19 109.3(6) . . ?
C20 C18 C15 111.9(5) . . ?
C21 C18 C15 110.6(4) . . ?
C19 C18 C15 108.1(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 112.6(3) . . ?
C24 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
C24 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C24 119.8(4) . . ?
O3 C23 C28 118.2(3) . . ?
C24 C23 C28 122.0(4) . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 C22 120.6(4) . . ?
C25 C24 C22 121.4(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 C29 120.4(4) . . ?
C25 C26 C29 122.2(4) . . ?
C28 C27 C26 122.9(4) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C23 117.6(4) . . ?
C27 C28 C33 121.4(4) . . ?
C23 C28 C33 120.9(4) . . ?
C31 C29 C32 106.8(5) . . ?
C31 C29 C26 111.5(5) . . ?
C32 C29 C26 110.5(4) . . ?
C31 C29 C30 110.2(5) . . ?
C32 C29 C30 109.9(5) . . ?
C26 C29 C30 107.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 116.5(3) . . ?
C28 C33 H33A 108.2 . . ?
C35 C33 H33A 108.2 . . ?
C28 C33 H33B 108.2 . . ?
C35 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
O4 C34 C39 120.8(3) . . ?
O4 C34 C35 117.6(3) . . ?
C39 C34 C35 121.6(4) . . ?
C36 C35 C34 118.1(4) . . ?
C36 C35 C33 122.0(4) . . ?
C34 C35 C33 119.7(4) . . ?
C35 C36 C37 122.3(4) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C40 123.0(4) . . ?
C36 C37 C40 119.6(4) . . ?
C37 C38 C39 122.8(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C38 117.6(4) . . ?
C34 C39 C44 122.7(3) . . ?
C38 C39 C44 119.7(4) . . ?
C43 C40 C42 108.8(4) . . ?
C43 C40 C37 112.4(4) . . ?
C42 C40 C37 110.5(4) . . ?
C43 C40 C41 108.8(5) . . ?
C42 C40 C41 107.6(4) . . ?
C37 C40 C41 108.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 114.4(3) . . ?
C46 C44 H44A 108.7 . . ?
C39 C44 H44A 108.7 . . ?
C46 C44 H44B 108.7 . . ?
C39 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C50 C45 C46 122.6(4) . . ?
C50 C45 O5 117.7(3) . . ?
C46 C45 O5 119.5(3) . . ?
C47 C46 C45 117.4(3) . . ?
C47 C46 C44 120.5(4) . . ?
C45 C46 C44 122.0(3) . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 117.3(4) . . ?
C49 C48 C51 122.6(4) . . ?
C47 C48 C51 120.0(4) . . ?
C48 C49 C50 122.9(4) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C45 C50 C49 117.1(4) . . ?
C45 C50 C55 122.4(4) . . ?
C49 C50 C55 120.5(4) . . ?
C54 C51 C48 112.2(4) . . ?
C54 C51 C52 108.3(4) . . ?
C48 C51 C52 111.3(3) . . ?
C54 C51 C53 107.9(4) . . ?
C48 C51 C53 107.6(4) . . ?
C52 C51 C53 109.4(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 112.1(3) . . ?
C50 C55 H55A 109.2 . . ?
C57 C55 H55A 109.2 . . ?
C50 C55 H55B 109.2 . . ?
C57 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O6 C56 C57 118.6(4) . . ?
O6 C56 C61 118.8(3) . . ?
C57 C56 C61 122.5(4) . . ?
C56 C57 C58 116.7(4) . . ?
C56 C57 C55 122.1(4) . . ?
C58 C57 C55 121.1(4) . . ?
C59 C58 C57 123.7(4) . . ?
C59 C58 H58 118.1 . . ?
C57 C58 H58 118.1 . . ?
C58 C59 C60 117.6(4) . . ?
C58 C59 C62 121.4(4) . . ?
C60 C59 C62 121.0(4) . . ?
C61 C60 C59 121.7(4) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C60 C61 C56 117.7(4) . . ?
C60 C61 C66 120.5(4) . . ?
C56 C61 C66 121.4(4) . . ?
C63 C62 C64 115.0(8) . . ?
C64X C62 C59 117.4(6) . . ?
C63 C62 C59 115.3(6) . . ?
C64 C62 C59 107.9(5) . . ?
C64X C62 C63X 112.1(8) . . ?
C59 C62 C63X 106.4(5) . . ?
C64X C62 C65X 108.7(8) . . ?
C59 C62 C65X 108.5(5) . . ?
C63X C62 C65X 102.7(7) . . ?
C63 C62 C65 108.9(8) . . ?
C64 C62 C65 103.7(6) . . ?
C59 C62 C65 105.0(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C63X H63D 109.5 . . ?
C62 C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
C62 C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
C62 C64X H64D 109.5 . . ?
C62 C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C62 C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C62 C65X H65D 109.5 . . ?
C62 C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
C62 C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C61 C66 C2 119.1(3) . . ?
C61 C66 H66A 107.5 . . ?
C2 C66 H66A 107.5 . . ?
C61 C66 H66B 107.5 . . ?
C2 C66 H66B 107.5 . . ?
H66A C66 H66B 107.0 . . ?
N1 C67 C68 176.6(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 C69 C70 178.5(10) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 C72 159(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ti1 O1 C1 -179.4(6) . . . . ?
F3 Ti1 O1 C1 85.0(6) . . . . ?
O2 Ti1 O1 C1 -83.5(6) . . . . ?
F1 Ti1 O1 C1 -10.1(9) . . . . ?
F2 Ti1 O1 C1 3.8(6) 2_655 . . . ?
Ti2 Ti1 O1 C1 -2.6(6) 2_655 . . . ?
O1 Ti1 O3 C23 30.8(6) . . . . ?
F3 Ti1 O3 C23 123.7(6) . . . . ?
O2 Ti1 O3 C23 -62.6(6) . . . . ?
F1 Ti1 O3 C23 -146.3(6) . . . . ?
F2 Ti1 O3 C23 -164.4(5) 2_655 . . . ?
Ti2 Ti1 O3 C23 -145.8(6) 2_655 . . . ?
O6 Ti2 O4 C34 173.4(4) . . . . ?
F3 Ti2 O4 C34 76.2(4) . . . . ?
F2 Ti2 O4 C34 -25.4(6) . . . . ?
O5 Ti2 O4 C34 -90.9(4) . . . . ?
F1 Ti2 O4 C34 -5.1(4) 2_655 . . . ?
Ti1 Ti2 O4 C34 -13.1(4) 2_655 . . . ?
O4 Ti2 O6 C56 22.7(5) . . . . ?
F3 Ti2 O6 C56 117.9(5) . . . . ?
F2 Ti2 O6 C56 -151.4(5) . . . . ?
O5 Ti2 O6 C56 -68.8(5) . . . . ?
Ti1 Ti2 O6 C56 -149.5(5) 2_655 . . . ?
Ti1 O1 C1 C2 -118.9(6) . . . . ?
Ti1 O1 C1 C6 62.6(7) . . . . ?
O1 C1 C2 C3 179.0(4) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
O1 C1 C2 C66 -5.9(6) . . . . ?
C6 C1 C2 C66 172.5(4) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C66 C2 C3 C4 -173.0(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C7 -179.7(4) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C7 C4 C5 C6 178.4(4) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C4 C5 C6 C11 179.6(4) . . . . ?
O1 C1 C6 C5 179.8(4) . . . . ?
C2 C1 C6 C5 1.4(7) . . . . ?
O1 C1 C6 C11 0.9(6) . . . . ?
C2 C1 C6 C11 -177.5(4) . . . . ?
C3 C4 C7 C8 -4.9(7) . . . . ?
C5 C4 C7 C8 175.4(4) . . . . ?
C3 C4 C7 C9 114.9(5) . . . . ?
C5 C4 C7 C9 -64.7(5) . . . . ?
C3 C4 C7 C10 -124.3(5) . . . . ?
C5 C4 C7 C10 56.0(6) . . . . ?
C5 C6 C11 C13 -118.8(5) . . . . ?
C1 C6 C11 C13 60.1(6) . . . . ?
Ti1 O2 C12 C17 -89.7(4) . . . . ?
Ti1 O2 C12 C13 87.6(4) . . . . ?
O2 C12 C13 C14 175.7(3) . . . . ?
C17 C12 C13 C14 -7.0(6) . . . . ?
O2 C12 C13 C11 -8.2(6) . . . . ?
C17 C12 C13 C11 169.0(4) . . . . ?
C6 C11 C13 C12 -99.0(5) . . . . ?
C6 C11 C13 C14 77.0(5) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C11 C13 C14 C15 -175.0(4) . . . . ?
C13 C14 C15 C16 4.9(7) . . . . ?
C13 C14 C15 C18 -177.7(4) . . . . ?
C14 C15 C16 C17 -5.4(7) . . . . ?
C18 C15 C16 C17 177.1(4) . . . . ?
O2 C12 C17 C16 -176.3(3) . . . . ?
C13 C12 C17 C16 6.5(6) . . . . ?
O2 C12 C17 C22 6.3(6) . . . . ?
C13 C12 C17 C22 -171.0(4) . . . . ?
C15 C16 C17 C12 -0.1(6) . . . . ?
C15 C16 C17 C22 177.5(4) . . . . ?
C14 C15 C18 C20 19.2(8) . . . . ?
C16 C15 C18 C20 -163.4(6) . . . . ?
C14 C15 C18 C21 138.4(5) . . . . ?
C16 C15 C18 C21 -44.2(7) . . . . ?
C14 C15 C18 C19 -102.0(6) . . . . ?
C16 C15 C18 C19 75.4(7) . . . . ?
C12 C17 C22 C24 99.0(5) . . . . ?
C16 C17 C22 C24 -78.4(5) . . . . ?
Ti1 O3 C23 C24 70.2(7) . . . . ?
Ti1 O3 C23 C28 -108.7(6) . . . . ?
O3 C23 C24 C25 178.7(4) . . . . ?
C28 C23 C24 C25 -2.4(6) . . . . ?
O3 C23 C24 C22 -2.4(6) . . . . ?
C28 C23 C24 C22 176.5(4) . . . . ?
C17 C22 C24 C23 -78.7(5) . . . . ?
C17 C22 C24 C25 100.2(5) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C22 C24 C25 C26 -177.9(4) . . . . ?
C24 C25 C26 C27 1.2(7) . . . . ?
C24 C25 C26 C29 175.8(5) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C29 C26 C27 C28 -176.9(5) . . . . ?
C26 C27 C28 C23 0.9(7) . . . . ?
C26 C27 C28 C33 179.4(4) . . . . ?
O3 C23 C28 C27 -179.6(4) . . . . ?
C24 C23 C28 C27 1.5(6) . . . . ?
O3 C23 C28 C33 1.9(6) . . . . ?
C24 C23 C28 C33 -177.0(4) . . . . ?
C27 C26 C29 C31 -157.5(5) . . . . ?
C25 C26 C29 C31 28.1(7) . . . . ?
C27 C26 C29 C32 -38.8(7) . . . . ?
C25 C26 C29 C32 146.8(5) . . . . ?
C27 C26 C29 C30 81.4(6) . . . . ?
C25 C26 C29 C30 -93.0(6) . . . . ?
C27 C28 C33 C35 89.0(5) . . . . ?
C23 C28 C33 C35 -92.6(5) . . . . ?
Ti2 O4 C34 C39 70.3(5) . . . . ?
Ti2 O4 C34 C35 -110.2(4) . . . . ?
O4 C34 C35 C36 175.1(3) . . . . ?
C39 C34 C35 C36 -5.4(6) . . . . ?
O4 C34 C35 C33 -9.0(5) . . . . ?
C39 C34 C35 C33 170.5(4) . . . . ?
C28 C33 C35 C36 -32.3(5) . . . . ?
C28 C33 C35 C34 151.9(4) . . . . ?
C34 C35 C36 C37 3.0(6) . . . . ?
C33 C35 C36 C37 -172.9(4) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C35 C36 C37 C40 -178.8(4) . . . . ?
C36 C37 C38 C39 -3.0(6) . . . . ?
C40 C37 C38 C39 176.9(4) . . . . ?
O4 C34 C39 C38 -176.9(3) . . . . ?
C35 C34 C39 C38 3.7(6) . . . . ?
O4 C34 C39 C44 1.5(6) . . . . ?
C35 C34 C39 C44 -178.0(4) . . . . ?
C37 C38 C39 C34 0.7(6) . . . . ?
C37 C38 C39 C44 -177.8(4) . . . . ?
C38 C37 C40 C43 11.3(7) . . . . ?
C36 C37 C40 C43 -168.8(5) . . . . ?
C38 C37 C40 C42 133.0(5) . . . . ?
C36 C37 C40 C42 -47.1(6) . . . . ?
C38 C37 C40 C41 -109.2(5) . . . . ?
C36 C37 C40 C41 70.7(6) . . . . ?
C34 C39 C44 C46 51.3(5) . . . . ?
C38 C39 C44 C46 -130.4(4) . . . . ?
Ti2 O5 C45 C50 -90.2(4) . . . . ?
Ti2 O5 C45 C46 85.9(4) . . . . ?
C50 C45 C46 C47 -9.3(6) . . . . ?
O5 C45 C46 C47 174.8(3) . . . . ?
C50 C45 C46 C44 170.0(4) . . . . ?
O5 C45 C46 C44 -5.9(6) . . . . ?
C39 C44 C46 C47 84.1(5) . . . . ?
C39 C44 C46 C45 -95.2(5) . . . . ?
C45 C46 C47 C48 3.2(6) . . . . ?
C44 C46 C47 C48 -176.1(4) . . . . ?
C46 C47 C48 C49 3.5(6) . . . . ?
C46 C47 C48 C51 -173.3(4) . . . . ?
C47 C48 C49 C50 -4.6(6) . . . . ?
C51 C48 C49 C50 172.1(4) . . . . ?
C46 C45 C50 C49 8.3(6) . . . . ?
O5 C45 C50 C49 -175.8(3) . . . . ?
C46 C45 C50 C55 -169.0(4) . . . . ?
O5 C45 C50 C55 6.9(6) . . . . ?
C48 C49 C50 C45 -1.0(6) . . . . ?
C48 C49 C50 C55 176.3(4) . . . . ?
C49 C48 C51 C54 6.2(6) . . . . ?
C47 C48 C51 C54 -177.2(4) . . . . ?
C49 C48 C51 C52 127.8(5) . . . . ?
C47 C48 C51 C52 -55.6(5) . . . . ?
C49 C48 C51 C53 -112.4(5) . . . . ?
C47 C48 C51 C53 64.3(5) . . . . ?
C45 C50 C55 C57 97.1(5) . . . . ?
C49 C50 C55 C57 -80.0(5) . . . . ?
Ti2 O6 C56 C57 73.4(6) . . . . ?
Ti2 O6 C56 C61 -104.3(5) . . . . ?
O6 C56 C57 C58 -177.7(3) . . . . ?
C61 C56 C57 C58 -0.1(6) . . . . ?
O6 C56 C57 C55 0.2(6) . . . . ?
C61 C56 C57 C55 177.8(4) . . . . ?
C50 C55 C57 C56 -84.0(5) . . . . ?
C50 C55 C57 C58 93.8(4) . . . . ?
C56 C57 C58 C59 -0.2(6) . . . . ?
C55 C57 C58 C59 -178.1(4) . . . . ?
C57 C58 C59 C60 0.1(7) . . . . ?
C57 C58 C59 C62 179.4(4) . . . . ?
C58 C59 C60 C61 0.2(7) . . . . ?
C62 C59 C60 C61 -179.1(4) . . . . ?
C59 C60 C61 C56 -0.4(6) . . . . ?
C59 C60 C61 C66 172.3(4) . . . . ?
O6 C56 C61 C60 178.0(3) . . . . ?
C57 C56 C61 C60 0.3(6) . . . . ?
O6 C56 C61 C66 5.3(6) . . . . ?
C57 C56 C61 C66 -172.3(4) . . . . ?
C58 C59 C62 C64X -7.8(10) . . . . ?
C60 C59 C62 C64X 171.5(9) . . . . ?
C58 C59 C62 C63 -177.2(8) . . . . ?
C60 C59 C62 C63 2.0(9) . . . . ?
C58 C59 C62 C64 52.8(7) . . . . ?
C60 C59 C62 C64 -128.0(6) . . . . ?
C58 C59 C62 C63X 118.7(6) . . . . ?
C60 C59 C62 C63X -62.1(7) . . . . ?
C58 C59 C62 C65X -131.5(6) . . . . ?
C60 C59 C62 C65X 47.8(7) . . . . ?
C58 C59 C62 C65 -57.3(7) . . . . ?
C60 C59 C62 C65 121.9(6) . . . . ?
C60 C61 C66 C2 89.0(5) . . . . ?
C56 C61 C66 C2 -98.6(5) . . . . ?
C1 C2 C66 C61 144.9(4) . . . . ?
C3 C2 C66 C61 -40.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O2 0.816(19) 1.84(3) 2.575(4) 150(5) 2_655 yes
C68 H68A N1 0.98 2.53 3.345(13) 140.5 7_566 yes
C72 H72B F2 0.98 2.55 3.26(2) 129.0 2_655 yes

_refine_diff_density_max         0.906
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1973364'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H110 I4 N2 O10 Ti4, 7.25(C H2 Cl2)'
_chemical_formula_sum            'C99.25 H124.50 Cl14.50 I4 N2 O10 Ti4'
_chemical_formula_weight         2718.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.2721(4)
_cell_length_b                   9.52188(14)
_cell_length_c                   43.6988(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.0731(13)
_cell_angle_gamma                90
_cell_volume                     11864.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40748
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      70.05

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             5442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    13.798
_shelx_estimated_absorpt_T_min   0.209
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_collimation    0.3
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            103662
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             21509
_reflns_number_gt                16795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1349P)²+99.1414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21509
_refine_ls_number_parameters     1290
_refine_ls_number_restraints     669
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.2746
_refine_ls_wR_factor_gt          0.2616
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.74277(6) 0.6011(2) 0.52536(4) 0.0400(4) Uani 1 1 d . . . . .
Ti2 Ti 0.69168(5) 0.47318(18) 0.57726(4) 0.0354(4) Uani 1 1 d . . . . .
Ti3 Ti 0.79545(5) 0.4885(2) 0.60574(4) 0.0397(4) Uani 1 1 d . . . . .
Ti4 Ti 0.74096(6) 0.5701(2) 0.65967(4) 0.0453(4) Uani 1 1 d . . . . .
I1 I 0.74809(2) 0.86520(8) 0.54679(2) 0.04945(19) Uani 1 1 d . . . . .
I2 I 0.67660(2) 0.20612(7) 0.56871(2) 0.05041(19) Uani 1 1 d . . . . .
I3 I 0.81900(3) 0.22589(9) 0.61096(2) 0.0615(2) Uani 1 1 d . . . . .
I4 I 0.72497(2) 0.83995(8) 0.64258(2) 0.0551(2) Uani 1 1 d . . . . .
O1 O 0.7981(2) 0.6064(8) 0.51432(15) 0.0481(17) Uani 1 1 d . . . . .
O2 O 0.7053(2) 0.6257(7) 0.48625(15) 0.0437(15) Uani 1 1 d . . . . .
O3 O 0.6754(2) 0.5650(7) 0.53661(14) 0.0394(14) Uani 1 1 d . . . . .
O4 O 0.6414(2) 0.5277(6) 0.58954(14) 0.0354(13) Uani 1 1 d . . . . .
O5 O 0.6856(2) 0.5472(9) 0.67033(15) 0.0521(18) Uani 1 1 d . . . . .
O6 O 0.7770(2) 0.5873(8) 0.69887(14) 0.0483(17) Uani 1 1 d . . . . .
O7 O 0.8093(2) 0.5643(8) 0.64819(14) 0.0436(16) Uani 1 1 d . . . . .
O8 O 0.8441(2) 0.5697(7) 0.59462(15) 0.0430(15) Uani 1 1 d . . . . .
O9 O 0.7538(2) 0.5083(7) 0.56641(15) 0.0428(15) Uani 1 1 d . . . . .
O10 O 0.7339(2) 0.4916(8) 0.61699(15) 0.0451(16) Uani 1 1 d . . . . .
C1 C 0.8274(3) 0.5790(13) 0.4948(2) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.8720(4) 0.5221(13) 0.5089(2) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.9012(4) 0.4889(14) 0.4890(3) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.931235 0.450493 0.497927 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8893(4) 0.5084(16) 0.4571(3) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.8449(4) 0.5696(16) 0.4443(3) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.836025 0.586474 0.422304 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8140(4) 0.6056(13) 0.4628(2) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.9197(9) 0.437(3) 0.4361(6) 0.100(7) Uani 0.554(19) 1 d D U P A 1
C8 C 0.9685(10) 0.498(5) 0.4477(9) 0.110(9) Uani 0.554(19) 1 d D U P A 1
H8A H 0.980129 0.475620 0.469938 0.165 Uiso 0.554(19) 1 calc R U P A 1
H8B H 0.989683 0.458439 0.435493 0.165 Uiso 0.554(19) 1 calc R U P A 1
H8C H 0.967247 0.600650 0.445001 0.165 Uiso 0.554(19) 1 calc R U P A 1
C9 C 0.9042(12) 0.475(4) 0.4024(6) 0.105(8) Uani 0.554(19) 1 d D U P A 1
H9A H 0.872660 0.437723 0.393949 0.157 Uiso 0.554(19) 1 calc R U P A 1
H9B H 0.903583 0.577799 0.400196 0.157 Uiso 0.554(19) 1 calc R U P A 1
H9C H 0.926018 0.435587 0.390687 0.157 Uiso 0.554(19) 1 calc R U P A 1
C10 C 0.9183(14) 0.277(4) 0.4370(8) 0.131(10) Uani 0.554(19) 1 d D U P A 1
H10A H 0.928219 0.244336 0.458784 0.196 Uiso 0.554(19) 1 calc R U P A 1
H10B H 0.886258 0.244136 0.428105 0.196 Uiso 0.554(19) 1 calc R U P A 1
H10C H 0.939495 0.238366 0.424641 0.196 Uiso 0.554(19) 1 calc R U P A 1
C7X C 0.9240(10) 0.503(3) 0.4353(6) 0.090(7) Uani 0.446(19) 1 d D U P A 2
C8X C 0.9680(12) 0.424(5) 0.4516(9) 0.101(9) Uani 0.446(19) 1 d D U P A 2
H8D H 0.984686 0.479325 0.469676 0.151 Uiso 0.446(19) 1 calc R U P A 2
H8E H 0.959255 0.332962 0.458844 0.151 Uiso 0.446(19) 1 calc R U P A 2
H8F H 0.988337 0.410617 0.436892 0.151 Uiso 0.446(19) 1 calc R U P A 2
C9X C 0.9009(16) 0.413(5) 0.4084(9) 0.108(10) Uani 0.446(19) 1 d D U P A 2
H9D H 0.872113 0.459344 0.396942 0.161 Uiso 0.446(19) 1 calc R U P A 2
H9E H 0.922159 0.399659 0.394245 0.161 Uiso 0.446(19) 1 calc R U P A 2
H9F H 0.893076 0.322004 0.416196 0.161 Uiso 0.446(19) 1 calc R U P A 2
C10X C 0.9327(13) 0.645(4) 0.4213(9) 0.113(9) Uani 0.446(19) 1 d D U P A 2
H10D H 0.948010 0.708221 0.438235 0.170 Uiso 0.446(19) 1 calc R U P A 2
H10E H 0.952873 0.632239 0.406461 0.170 Uiso 0.446(19) 1 calc R U P A 2
H10F H 0.902654 0.685529 0.410366 0.170 Uiso 0.446(19) 1 calc R U P A 2
C11 C 0.7675(4) 0.6773(14) 0.4471(3) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.759688 0.748204 0.461670 0.070 Uiso 1 1 calc R U . . .
H11B H 0.771478 0.726947 0.427967 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6975(3) 0.5543(12) 0.4588(2) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.7272(4) 0.5750(13) 0.4382(2) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.7190(4) 0.4968(14) 0.4109(2) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.739071 0.509809 0.396840 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6830(4) 0.4002(15) 0.4033(2) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.6544(4) 0.3770(13) 0.4247(2) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.630234 0.308327 0.420200 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6611(3) 0.4536(12) 0.4526(2) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.6779(5) 0.3129(15) 0.3730(3) 0.065(3) Uani 1 1 d . . . . .
C19 C 0.6744(7) 0.4130(19) 0.3448(3) 0.097(6) Uani 1 1 d . . . . .
H19A H 0.703594 0.466910 0.347435 0.145 Uiso 1 1 calc R U . . .
H19B H 0.648065 0.477583 0.343813 0.145 Uiso 1 1 calc R U . . .
H19C H 0.669476 0.358301 0.325368 0.145 Uiso 1 1 calc R U . . .
C20 C 0.6345(6) 0.2196(17) 0.3673(3) 0.084(5) Uani 1 1 d . . . . .
H20A H 0.626107 0.191483 0.345174 0.126 Uiso 1 1 calc R U . . .
H20B H 0.608407 0.271577 0.372546 0.126 Uiso 1 1 calc R U . . .
H20C H 0.641132 0.135766 0.380582 0.126 Uiso 1 1 calc R U . . .
C21 C 0.7198(5) 0.2173(17) 0.3758(4) 0.085(4) Uani 1 1 d . . . . .
H21A H 0.727183 0.174351 0.396756 0.128 Uiso 1 1 calc R U . . .
H21B H 0.746784 0.271995 0.372802 0.128 Uiso 1 1 calc R U . . .
H21C H 0.712606 0.143577 0.359823 0.128 Uiso 1 1 calc R U . . .
C22 C 0.6347(3) 0.4182(11) 0.4774(2) 0.044(2) Uani 1 1 d . . . . .
H22A H 0.656724 0.372435 0.495116 0.053 Uiso 1 1 calc R U . . .
H22B H 0.610204 0.348407 0.468496 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6310(3) 0.6060(11) 0.5193(2) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.6111(3) 0.5403(11) 0.4906(2) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.5667(3) 0.5840(11) 0.4744(2) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.553234 0.540546 0.454838 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5412(3) 0.6883(10) 0.4854(2) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.5626(3) 0.7532(11) 0.5138(2) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.546460 0.826820 0.521613 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6066(3) 0.7133(10) 0.5310(2) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.4909(4) 0.7263(13) 0.4683(2) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.4951(6) 0.841(2) 0.4455(4) 0.111(7) Uani 1 1 d . . . . .
H30A H 0.520088 0.905524 0.455320 0.167 Uiso 1 1 calc R U . . .
H30B H 0.465299 0.891666 0.439669 0.167 Uiso 1 1 calc R U . . .
H30C H 0.502513 0.799196 0.426718 0.167 Uiso 1 1 calc R U . . .
C31 C 0.4613(5) 0.7755(19) 0.4907(3) 0.084(5) Uani 1 1 d . . . . .
H31A H 0.456396 0.697182 0.504121 0.127 Uiso 1 1 calc R U . . .
H31B H 0.430894 0.808903 0.478539 0.127 Uiso 1 1 calc R U . . .
H31C H 0.477468 0.852087 0.503737 0.127 Uiso 1 1 calc R U . . .
C32 C 0.4651(4) 0.5984(16) 0.4510(3) 0.076(4) Uani 1 1 d . . . . .
H32A H 0.479025 0.573673 0.433308 0.114 Uiso 1 1 calc R U . . .
H32B H 0.431893 0.621284 0.443130 0.114 Uiso 1 1 calc R U . . .
H32C H 0.468025 0.518649 0.465493 0.114 Uiso 1 1 calc R U . . .
C33 C 0.6250(3) 0.7900(11) 0.5619(2) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.659021 0.771863 0.569025 0.052 Uiso 1 1 calc R U . . .
H33B H 0.620628 0.892234 0.558305 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6108(3) 0.6112(11) 0.6009(2) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.6011(3) 0.7465(10) 0.5872(2) 0.0359(19) Uani 1 1 d . . . . .
C36 C 0.5714(4) 0.8308(13) 0.5990(2) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.565439 0.922796 0.590679 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5491(4) 0.7882(12) 0.6231(2) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.5608(4) 0.6535(12) 0.6358(2) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.547531 0.622140 0.652511 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5908(3) 0.5659(10) 0.6247(2) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.5148(4) 0.8863(13) 0.6341(3) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.5368(5) 1.0348(15) 0.6417(3) 0.072(4) Uani 1 1 d . . . . .
H41A H 0.565816 1.026886 0.658036 0.109 Uiso 1 1 calc R U . . .
H41B H 0.514590 1.095407 0.649277 0.109 Uiso 1 1 calc R U . . .
H41C H 0.543805 1.075645 0.622732 0.109 Uiso 1 1 calc R U . . .
C42 C 0.5002(5) 0.8287(16) 0.6630(3) 0.075(4) Uani 1 1 d . . . . .
H42A H 0.486046 0.735694 0.658229 0.112 Uiso 1 1 calc R U . . .
H42B H 0.477291 0.892317 0.668895 0.112 Uiso 1 1 calc R U . . .
H42C H 0.527795 0.821195 0.680428 0.112 Uiso 1 1 calc R U . . .
C43 C 0.4709(4) 0.8972(16) 0.6069(3) 0.068(3) Uani 1 1 d . . . . .
H43A H 0.479636 0.937966 0.588442 0.101 Uiso 1 1 calc R U . . .
H43B H 0.447517 0.957196 0.613314 0.101 Uiso 1 1 calc R U . . .
H43C H 0.457685 0.803318 0.601705 0.101 Uiso 1 1 calc R U . . .
C44 C 0.6027(3) 0.4206(11) 0.6392(2) 0.043(2) Uani 1 1 d . . . . .
H44A H 0.575033 0.358471 0.632736 0.051 Uiso 1 1 calc R U . . .
H44B H 0.628646 0.379565 0.631007 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6581(4) 0.4956(14) 0.6892(2) 0.053(3) Uani 1 1 d . . . . .
C46 C 0.6167(3) 0.4263(12) 0.6744(2) 0.044(2) Uani 1 1 d . . . . .
C47 C 0.5893(4) 0.3718(13) 0.6934(3) 0.053(3) Uani 1 1 d . . . . .
H47 H 0.561221 0.324414 0.683720 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6005(4) 0.3823(15) 0.7255(3) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.6415(4) 0.4550(15) 0.7392(2) 0.062(3) Uani 1 1 d . . . . .
H49 H 0.649301 0.465929 0.761388 0.075 Uiso 1 1 calc R U . . .
C50 C 0.6716(4) 0.5125(14) 0.7218(2) 0.054(3) Uani 1 1 d . . . . .
C51 C 0.5683(5) 0.3268(19) 0.7458(3) 0.095(4) Uani 1 1 d D U . . .
C52 C 0.5500(14) 0.454(3) 0.7617(8) 0.121(8) Uani 0.511(18) 1 d D U P B 1
H52A H 0.533047 0.518153 0.745456 0.181 Uiso 0.511(18) 1 calc R U P B 1
H52B H 0.528825 0.421038 0.774578 0.181 Uiso 0.511(18) 1 calc R U P B 1
H52C H 0.576555 0.503696 0.774968 0.181 Uiso 0.511(18) 1 calc R U P B 1
C53 C 0.5934(12) 0.235(4) 0.7711(7) 0.119(9) Uani 0.511(18) 1 d D U P B 1
H53A H 0.571544 0.201347 0.783553 0.178 Uiso 0.511(18) 1 calc R U P B 1
H53B H 0.606320 0.154074 0.761986 0.178 Uiso 0.511(18) 1 calc R U P B 1
H53C H 0.618914 0.287138 0.784702 0.178 Uiso 0.511(18) 1 calc R U P B 1
C54 C 0.5226(10) 0.259(5) 0.7272(7) 0.121(9) Uani 0.511(18) 1 d D U P B 1
H54A H 0.507037 0.323790 0.710568 0.182 Uiso 0.511(18) 1 calc R U P B 1
H54B H 0.529935 0.171259 0.717684 0.182 Uiso 0.511(18) 1 calc R U P B 1
H54C H 0.501791 0.240023 0.741337 0.182 Uiso 0.511(18) 1 calc R U P B 1
C52X C 0.5650(16) 0.166(3) 0.7393(9) 0.121(8) Uani 0.489(18) 1 d D U P B 2
H52D H 0.555316 0.149783 0.716662 0.181 Uiso 0.489(18) 1 calc R U P B 2
H52E H 0.595694 0.122903 0.747534 0.181 Uiso 0.489(18) 1 calc R U P B 2
H52F H 0.541875 0.124799 0.749763 0.181 Uiso 0.489(18) 1 calc R U P B 2
C53X C 0.5828(13) 0.351(4) 0.7798(5) 0.114(9) Uani 0.489(18) 1 d D U P B 2
H53D H 0.559439 0.310900 0.790123 0.171 Uiso 0.489(18) 1 calc R U P B 2
H53E H 0.613281 0.306502 0.787984 0.171 Uiso 0.489(18) 1 calc R U P B 2
H53F H 0.585399 0.452365 0.783855 0.171 Uiso 0.489(18) 1 calc R U P B 2
C54X C 0.5173(8) 0.375(5) 0.7330(7) 0.110(8) Uani 0.489(18) 1 d D U P B 2
H54D H 0.508310 0.358289 0.710321 0.165 Uiso 0.489(18) 1 calc R U P B 2
H54E H 0.496380 0.322961 0.743461 0.165 Uiso 0.489(18) 1 calc R U P B 2
H54F H 0.514811 0.476039 0.737091 0.165 Uiso 0.489(18) 1 calc R U P B 2
C55 C 0.7140(4) 0.6028(16) 0.7386(3) 0.066(4) Uani 1 1 d . . . . .
H55A H 0.718865 0.681206 0.724846 0.079 Uiso 1 1 calc R U . . .
H55B H 0.707704 0.642947 0.758164 0.079 Uiso 1 1 calc R U . . .
C56 C 0.7885(3) 0.5140(12) 0.7260(2) 0.046(2) Uani 1 1 d . . . . .
C57 C 0.7584(4) 0.5096(13) 0.7466(2) 0.053(3) Uani 1 1 d . . . . .
C58 C 0.7708(4) 0.4331(15) 0.7738(3) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.751265 0.436706 0.788375 0.073 Uiso 1 1 calc R U . . .
C59 C 0.8112(5) 0.3502(15) 0.7808(3) 0.067(3) Uani 1 1 d . . . . .
C60 C 0.8390(4) 0.3473(14) 0.7582(3) 0.060(3) Uani 1 1 d . . . . .
H60 H 0.865995 0.288708 0.761879 0.072 Uiso 1 1 calc R U . . .
C61 C 0.8286(4) 0.4265(13) 0.7309(2) 0.054(3) Uani 1 1 d . . . . .
C62 C 0.8239(6) 0.2691(19) 0.8112(3) 0.083(5) Uani 1 1 d . . . . .
C63 C 0.8247(6) 0.3656(19) 0.8389(3) 0.090(5) Uani 1 1 d . . . . .
H63A H 0.832282 0.311103 0.858405 0.135 Uiso 1 1 calc R U . . .
H63B H 0.793904 0.409690 0.836696 0.135 Uiso 1 1 calc R U . . .
H63C H 0.848552 0.438509 0.839476 0.135 Uiso 1 1 calc R U . . .
C64 C 0.8685(7) 0.183(2) 0.8146(4) 0.111(7) Uani 1 1 d . . . . .
H64A H 0.895178 0.246763 0.815633 0.167 Uiso 1 1 calc R U . . .
H64B H 0.865602 0.120811 0.796471 0.167 Uiso 1 1 calc R U . . .
H64C H 0.873438 0.127494 0.833892 0.167 Uiso 1 1 calc R U . . .
C65 C 0.7835(7) 0.156(2) 0.8108(4) 0.108(6) Uani 1 1 d . . . . .
H65A H 0.780878 0.094831 0.792477 0.162 Uiso 1 1 calc R U . . .
H65B H 0.753622 0.204932 0.809545 0.162 Uiso 1 1 calc R U . . .
H65C H 0.791164 0.100031 0.830019 0.162 Uiso 1 1 calc R U . . .
C66 C 0.8552(4) 0.4126(13) 0.7050(2) 0.053(3) Uani 1 1 d . . . . .
H66A H 0.881914 0.348381 0.712599 0.063 Uiso 1 1 calc R U . . .
H66B H 0.834107 0.366146 0.686911 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8514(3) 0.6181(14) 0.6659(2) 0.054(3) Uani 1 1 d . . . . .
C68 C 0.8739(3) 0.5427(13) 0.6932(2) 0.050(3) Uani 1 1 d . . . . .
C69 C 0.9172(4) 0.5932(13) 0.7097(3) 0.054(3) Uani 1 1 d . . . . .
H69 H 0.932531 0.545779 0.728288 0.065 Uiso 1 1 calc R U . . .
C70 C 0.9390(4) 0.7093(16) 0.7001(3) 0.068(3) Uani 1 1 d . . . . .
C71 C 0.9141(4) 0.7796(14) 0.6734(3) 0.059(3) Uani 1 1 d . . . . .
H71 H 0.927503 0.861809 0.666855 0.071 Uiso 1 1 calc R U . . .
C72 C 0.8710(4) 0.7358(12) 0.6562(2) 0.048(2) Uani 1 1 d . . . . .
C73 C 0.9872(6) 0.755(2) 0.7181(4) 0.097(6) Uani 1 1 d . . . . .
C74 C 1.0031(6) 0.893(2) 0.7058(4) 0.121(8) Uani 1 1 d . . . . .
H74A H 1.007988 0.877946 0.684542 0.182 Uiso 1 1 calc R U . . .
H74B H 1.032591 0.923241 0.719671 0.182 Uiso 1 1 calc R U . . .
H74C H 0.979061 0.964581 0.705230 0.182 Uiso 1 1 calc R U . . .
C75 C 1.0206(6) 0.641(3) 0.7168(6) 0.143(10) Uani 1 1 d . . . . .
H75A H 1.010202 0.555166 0.725670 0.214 Uiso 1 1 calc R U . . .
H75B H 1.051717 0.667467 0.729031 0.214 Uiso 1 1 calc R U . . .
H75C H 1.021975 0.624041 0.694944 0.214 Uiso 1 1 calc R U . . .
C76 C 0.9863(7) 0.776(2) 0.7531(4) 0.122(8) Uani 1 1 d . . . . .
H76A H 0.962746 0.846589 0.754782 0.183 Uiso 1 1 calc R U . . .
H76B H 1.017265 0.807411 0.764713 0.183 Uiso 1 1 calc R U . . .
H76C H 0.978485 0.686700 0.761846 0.183 Uiso 1 1 calc R U . . .
C77 C 0.8472(4) 0.8210(13) 0.6270(2) 0.051(3) Uani 1 1 d . . . . .
H77A H 0.814351 0.789446 0.619701 0.061 Uiso 1 1 calc R U . . .
H77B H 0.846864 0.921597 0.632659 0.061 Uiso 1 1 calc R U . . .
C78 C 0.8699(3) 0.6742(10) 0.5849(2) 0.041(2) Uani 1 1 d . . . . .
C79 C 0.8726(4) 0.8034(13) 0.6009(2) 0.050(3) Uani 1 1 d . . . . .
C80 C 0.8982(4) 0.9083(14) 0.5907(3) 0.064(3) Uani 1 1 d . . . . .
H80 H 0.900784 0.996065 0.601335 0.077 Uiso 1 1 calc R U . . .
C81 C 0.9201(6) 0.8933(15) 0.5662(4) 0.084(5) Uani 1 1 d . . . . .
C82 C 0.9164(4) 0.7581(15) 0.5517(3) 0.065(3) Uani 1 1 d . . . . .
H82 H 0.931925 0.742315 0.535162 0.079 Uiso 1 1 calc R U . . .
C83 C 0.8912(3) 0.6494(11) 0.5607(2) 0.046(2) Uani 1 1 d . . . . .
C84 C 0.9310(10) 1.020(3) 0.5463(6) 0.091(6) Uani 0.505(17) 1 d D U P C 1
C85 C 0.9526(16) 1.123(4) 0.5728(8) 0.102(8) Uani 0.505(17) 1 d D U P C 1
H85A H 0.930253 1.141010 0.585938 0.153 Uiso 0.505(17) 1 calc R U P C 1
H85B H 0.981409 1.082644 0.585611 0.153 Uiso 0.505(17) 1 calc R U P C 1
H85C H 0.960093 1.211934 0.563566 0.153 Uiso 0.505(17) 1 calc R U P C 1
C86 C 0.9620(13) 0.989(4) 0.5257(8) 0.105(8) Uani 0.505(17) 1 d D U P C 1
H86A H 0.946462 0.922768 0.509374 0.157 Uiso 0.505(17) 1 calc R U P C 1
H86B H 0.969579 1.075308 0.515853 0.157 Uiso 0.505(17) 1 calc R U P C 1
H86C H 0.990896 0.946018 0.537899 0.157 Uiso 0.505(17) 1 calc R U P C 1
C87 C 0.8888(12) 1.107(4) 0.5281(9) 0.116(9) Uani 0.505(17) 1 d D U P C 1
H87A H 0.867788 1.128594 0.542061 0.174 Uiso 0.505(17) 1 calc R U P C 1
H87B H 0.900188 1.194683 0.520762 0.174 Uiso 0.505(17) 1 calc R U P C 1
H87C H 0.871781 1.052702 0.510094 0.174 Uiso 0.505(17) 1 calc R U P C 1
C84X C 0.9628(10) 1.000(3) 0.5646(7) 0.093(6) Uani 0.495(17) 1 d D U P C 2
C85X C 0.9384(16) 1.144(3) 0.5601(9) 0.098(8) Uani 0.495(17) 1 d D U P C 2
H85D H 0.923996 1.163319 0.577861 0.147 Uiso 0.495(17) 1 calc R U P C 2
H85E H 0.961612 1.217428 0.559071 0.147 Uiso 0.495(17) 1 calc R U P C 2
H85F H 0.914159 1.144259 0.540555 0.147 Uiso 0.495(17) 1 calc R U P C 2
C86X C 0.9850(13) 0.964(4) 0.5395(8) 0.100(8) Uani 0.495(17) 1 d D U P C 2
H86D H 0.999838 0.871255 0.543648 0.151 Uiso 0.495(17) 1 calc R U P C 2
H86E H 0.961454 0.960890 0.519600 0.151 Uiso 0.495(17) 1 calc R U P C 2
H86F H 1.008907 1.034060 0.538115 0.151 Uiso 0.495(17) 1 calc R U P C 2
C87X C 0.9996(13) 1.024(4) 0.5954(7) 0.113(9) Uani 0.495(17) 1 d D U P C 2
H87D H 0.983790 1.048836 0.612147 0.170 Uiso 0.495(17) 1 calc R U P C 2
H87E H 1.017863 0.937977 0.601081 0.170 Uiso 0.495(17) 1 calc R U P C 2
H87F H 1.020592 1.100676 0.592486 0.170 Uiso 0.495(17) 1 calc R U P C 2
C88 C 0.8870(3) 0.5087(12) 0.5436(2) 0.049(2) Uani 1 1 d . . . . .
H88A H 0.917655 0.460192 0.548996 0.059 Uiso 1 1 calc R U . . .
H88B H 0.863961 0.449506 0.551169 0.059 Uiso 1 1 calc R U . . .
N1 N 0.7465(3) 0.3737(11) 0.5103(2) 0.052(2) Uani 1 1 d . . . . .
C89 C 0.7530(5) 0.2748(12) 0.4974(3) 0.057(3) Uani 1 1 d . . . . .
C90 C 0.7588(8) 0.1460(18) 0.4804(4) 0.116(7) Uani 1 1 d . . . . .
H90A H 0.748808 0.065103 0.491128 0.174 Uiso 1 1 calc R U . . .
H90B H 0.791856 0.135001 0.479757 0.174 Uiso 1 1 calc R U . . .
H90C H 0.739635 0.151679 0.458925 0.174 Uiso 1 1 calc R U . . .
N2 N 0.7447(3) 0.3373(11) 0.6712(2) 0.053(2) Uani 1 1 d . . . . .
C91 C 0.7322(5) 0.2529(15) 0.6858(3) 0.071(4) Uani 1 1 d . . . . .
C92 C 0.7201(7) 0.1449(18) 0.7066(4) 0.106(6) Uani 1 1 d . . . . .
H92A H 0.733078 0.054315 0.702011 0.158 Uiso 1 1 calc R U . . .
H92B H 0.685961 0.137512 0.703078 0.158 Uiso 1 1 calc R U . . .
H92C H 0.733354 0.170513 0.728511 0.158 Uiso 1 1 calc R U . . .
C93 C 0.5854(5) 0.6798(16) 0.3852(3) 0.092(4) Uani 1 1 d D U . . .
H93A H 0.579805 0.748860 0.400914 0.111 Uiso 1 1 calc R U . . .
H93B H 0.615132 0.630343 0.394311 0.111 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53883(15) 0.5561(5) 0.37778(11) 0.1045(13) Uani 1 1 d D U . . .
Cl2 Cl 0.5911(2) 0.7694(6) 0.35102(12) 0.1190(15) Uani 1 1 d D U . . .
C94 C 0.6430(5) 0.8917(13) 0.4674(3) 0.075(3) Uani 1 1 d D U . . .
H94A H 0.617561 0.820996 0.464218 0.090 Uiso 1 1 calc R U . . .
H94B H 0.669235 0.856865 0.484085 0.090 Uiso 1 1 calc R U . . .
Cl3 Cl 0.62246(17) 1.0503(4) 0.47935(10) 0.0950(11) Uani 1 1 d D U . . .
Cl4 Cl 0.66229(15) 0.9114(4) 0.43224(8) 0.0853(10) Uani 1 1 d D U . . .
C95 C 0.9414(5) 0.415(2) 0.6399(4) 0.130(6) Uani 1 1 d D U . . .
H95A H 0.915324 0.395400 0.621576 0.156 Uiso 1 1 calc R U . . .
H95B H 0.930818 0.489302 0.652469 0.156 Uiso 1 1 calc R U . . .
Cl5 Cl 0.9528(2) 0.2618(7) 0.66286(11) 0.1354(19) Uani 1 1 d D U . . .
Cl6 Cl 0.9884(2) 0.4777(12) 0.62631(15) 0.200(4) Uani 1 1 d D U . . .
C96 C 0.8329(6) 0.8765(14) 0.7193(3) 0.088(4) Uani 1 1 d D U . . .
H96A H 0.811856 0.834849 0.700588 0.106 Uiso 1 1 calc R U . . .
H96B H 0.860491 0.814080 0.725601 0.106 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8518(2) 1.0408(5) 0.70926(14) 0.1263(17) Uani 1 1 d D U . . .
Cl8 Cl 0.8035(3) 0.8832(6) 0.74976(13) 0.132(2) Uani 1 1 d D U . . .
C97 C 0.7615(8) 0.739(4) 0.8220(5) 0.213(9) Uani 1 1 d D U . . .
H97A H 0.775927 0.672891 0.809560 0.256 Uiso 1 1 calc R U . . .
H97B H 0.750159 0.821411 0.808528 0.256 Uiso 1 1 calc R U . . .
Cl9 Cl 0.8048(5) 0.7961(11) 0.8546(2) 0.273(5) Uani 1 1 d D U . . .
Cl10 Cl 0.7128(4) 0.6564(11) 0.8324(2) 0.230(4) Uani 1 1 d D U . . .
C98 C 0.9109(17) 0.753(3) 0.8281(6) 0.315(13) Uani 1 1 d D U . . .
H98A H 0.886170 0.814042 0.833005 0.378 Uiso 1 1 calc R U . . .
H98B H 0.936570 0.812788 0.824205 0.378 Uiso 1 1 calc R U . . .
Cl11 Cl 0.8877(4) 0.6498(13) 0.7947(2) 0.232(4) Uani 1 1 d D U . . .
Cl12 Cl 0.9323(6) 0.637(2) 0.8598(3) 0.367(10) Uani 1 1 d D U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.792(7) . ?
Ti1 O2 1.825(6) . ?
Ti1 O9 1.959(7) . ?
Ti1 O3 2.165(6) . ?
Ti1 N1 2.274(11) . ?
Ti1 I1 2.676(2) . ?
Ti2 O4 1.754(6) . ?
Ti2 O10 1.898(6) . ?
Ti2 O3 1.940(6) . ?
Ti2 O9 2.009(7) . ?
Ti2 I2 2.5935(18) . ?
Ti2 Ti3 3.014(2) . ?
Ti3 O8 1.782(7) . ?
Ti3 O9 1.878(6) . ?
Ti3 O7 1.946(6) . ?
Ti3 O10 1.972(7) . ?
Ti3 I3 2.590(2) . ?
Ti4 O5 1.798(7) . ?
Ti4 O6 1.804(6) . ?
Ti4 O10 1.976(7) . ?
Ti4 O7 2.170(6) . ?
Ti4 N2 2.271(11) . ?
Ti4 I4 2.687(2) . ?
O1 C1 1.364(12) . ?
O2 C12 1.352(12) . ?
O3 C23 1.404(10) . ?
O4 C34 1.372(11) . ?
O5 C45 1.370(12) . ?
O6 C56 1.349(12) . ?
O7 C67 1.397(12) . ?
O8 C78 1.372(11) . ?
C1 C6 1.389(14) . ?
C1 C2 1.421(15) . ?
C2 C3 1.388(14) . ?
C2 C88 1.487(14) . ?
C3 C4 1.370(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(17) . ?
C4 C7X 1.54(3) . ?
C4 C7 1.57(3) . ?
C5 C6 1.384(15) . ?
C5 H5 0.9500 . ?
C6 C11 1.539(16) . ?
C7 C9 1.49(3) . ?
C7 C8 1.52(2) . ?
C7 C10 1.53(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7X C9X 1.48(3) . ?
C7X C8X 1.52(2) . ?
C7X C10X 1.53(2) . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.511(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.400(13) . ?
C12 C17 1.414(15) . ?
C13 C14 1.379(15) . ?
C14 C15 1.382(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(15) . ?
C15 C18 1.542(15) . ?
C16 C17 1.394(14) . ?
C16 H16 0.9500 . ?
C17 C22 1.506(13) . ?
C18 C21 1.509(19) . ?
C18 C20 1.523(19) . ?
C18 C19 1.54(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.529(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.406(14) . ?
C23 C24 1.406(13) . ?
C24 C25 1.395(13) . ?
C25 C26 1.393(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(13) . ?
C26 C29 1.537(13) . ?
C27 C28 1.389(13) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(13) . ?
C29 C30 1.499(19) . ?
C29 C31 1.518(18) . ?
C29 C32 1.540(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.495(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.373(13) . ?
C34 C35 1.421(14) . ?
C35 C36 1.367(13) . ?
C36 C37 1.415(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.409(15) . ?
C37 C40 1.527(15) . ?
C38 C39 1.377(14) . ?
C38 H38 0.9500 . ?
C39 C44 1.529(14) . ?
C40 C42 1.524(16) . ?
C40 C43 1.544(17) . ?
C40 C41 1.559(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.503(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.396(14) . ?
C45 C46 1.402(15) . ?
C46 C47 1.379(14) . ?
C47 C48 1.371(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(17) . ?
C48 C51 1.528(16) . ?
C49 C50 1.400(16) . ?
C49 H49 0.9500 . ?
C50 C55 1.551(17) . ?
C51 C53X 1.47(3) . ?
C51 C53 1.47(3) . ?
C51 C54 1.54(2) . ?
C51 C54X 1.54(2) . ?
C51 C52 1.55(2) . ?
C51 C52X 1.55(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.548(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.396(14) . ?
C56 C61 1.415(15) . ?
C57 C58 1.371(16) . ?
C58 C59 1.397(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(17) . ?
C59 C62 1.510(17) . ?
C60 C61 1.385(16) . ?
C60 H60 0.9500 . ?
C61 C66 1.517(15) . ?
C62 C63 1.52(2) . ?
C62 C64 1.52(2) . ?
C62 C65 1.59(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.494(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.369(16) . ?
C67 C68 1.418(14) . ?
C68 C69 1.396(14) . ?
C69 C70 1.387(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(17) . ?
C70 C73 1.516(19) . ?
C71 C72 1.378(15) . ?
C71 H71 0.9500 . ?
C72 C77 1.539(14) . ?
C73 C75 1.47(3) . ?
C73 C74 1.53(2) . ?
C73 C76 1.55(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.504(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.367(14) . ?
C78 C79 1.408(15) . ?
C79 C80 1.380(16) . ?
C80 C81 1.379(17) . ?
C80 H80 0.9500 . ?
C81 C82 1.43(2) . ?
C81 C84 1.56(3) . ?
C81 C84X 1.62(3) . ?
C82 C83 1.377(16) . ?
C82 H82 0.9500 . ?
C83 C88 1.525(15) . ?
C84 C86 1.45(3) . ?
C84 C85 1.54(2) . ?
C84 C87 1.55(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C84X C86X 1.44(3) . ?
C84X C85X 1.54(2) . ?
C84X C87X 1.54(2) . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.133(14) . ?
C89 C90 1.465(19) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.137(16) . ?
C91 C92 1.47(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 Cl2 1.762(13) . ?
C93 Cl1 1.775(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 Cl3 1.749(12) . ?
C94 Cl4 1.761(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 Cl6 1.722(13) . ?
C95 Cl5 1.760(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 Cl8 1.741(13) . ?
C96 Cl7 1.748(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 Cl9 1.764(16) . ?
C97 Cl10 1.774(16) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 Cl11 1.762(17) . ?
C98 Cl12 1.771(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 97.6(3) . . ?
O1 Ti1 O9 106.7(3) . . ?
O2 Ti1 O9 148.8(3) . . ?
O1 Ti1 O3 172.2(3) . . ?
O2 Ti1 O3 81.3(3) . . ?
O9 Ti1 O3 72.0(2) . . ?
O1 Ti1 N1 81.0(3) . . ?
O2 Ti1 N1 84.7(3) . . ?
O9 Ti1 N1 80.1(3) . . ?
O3 Ti1 N1 91.2(3) . . ?
O1 Ti1 I1 94.8(3) . . ?
O2 Ti1 I1 100.5(2) . . ?
O9 Ti1 I1 96.8(2) . . ?
O3 Ti1 I1 93.07(19) . . ?
N1 Ti1 I1 173.7(2) . . ?
O4 Ti2 O10 96.3(3) . . ?
O4 Ti2 O3 95.6(3) . . ?
O10 Ti2 O3 140.4(3) . . ?
O4 Ti2 O9 152.8(3) . . ?
O10 Ti2 O9 76.3(3) . . ?
O3 Ti2 O9 75.9(3) . . ?
O4 Ti2 I2 102.0(2) . . ?
O10 Ti2 I2 106.1(2) . . ?
O3 Ti2 I2 108.1(2) . . ?
O9 Ti2 I2 105.2(2) . . ?
O4 Ti2 Ti3 134.1(2) . . ?
O10 Ti2 Ti3 39.7(2) . . ?
O3 Ti2 Ti3 111.83(19) . . ?
O9 Ti2 Ti3 37.60(18) . . ?
I2 Ti2 Ti3 103.28(6) . . ?
O8 Ti3 O9 95.7(3) . . ?
O8 Ti3 O7 95.3(3) . . ?
O9 Ti3 O7 141.9(3) . . ?
O8 Ti3 O10 153.3(3) . . ?
O9 Ti3 O10 77.7(3) . . ?
O7 Ti3 O10 76.2(3) . . ?
O8 Ti3 I3 103.3(2) . . ?
O9 Ti3 I3 106.4(2) . . ?
O7 Ti3 I3 106.3(2) . . ?
O10 Ti3 I3 103.4(2) . . ?
O8 Ti3 Ti2 134.5(2) . . ?
O9 Ti3 Ti2 40.8(2) . . ?
O7 Ti3 Ti2 112.6(2) . . ?
O10 Ti3 Ti2 37.96(19) . . ?
I3 Ti3 Ti2 102.29(7) . . ?
O5 Ti4 O6 97.6(3) . . ?
O5 Ti4 O10 106.9(3) . . ?
O6 Ti4 O10 147.6(3) . . ?
O5 Ti4 O7 171.4(4) . . ?
O6 Ti4 O7 81.4(3) . . ?
O10 Ti4 O7 71.2(2) . . ?
O5 Ti4 N2 79.9(4) . . ?
O6 Ti4 N2 83.6(3) . . ?
O10 Ti4 N2 80.2(3) . . ?
O7 Ti4 N2 91.5(3) . . ?
O5 Ti4 I4 94.4(3) . . ?
O6 Ti4 I4 101.8(3) . . ?
O10 Ti4 I4 97.2(2) . . ?
O7 Ti4 I4 94.1(2) . . ?
N2 Ti4 I4 172.7(2) . . ?
C1 O1 Ti1 153.8(7) . . ?
C12 O2 Ti1 135.3(6) . . ?
C23 O3 Ti2 128.6(6) . . ?
C23 O3 Ti1 127.9(5) . . ?
Ti2 O3 Ti1 103.4(3) . . ?
C34 O4 Ti2 160.7(6) . . ?
C45 O5 Ti4 152.6(7) . . ?
C56 O6 Ti4 139.7(7) . . ?
C67 O7 Ti3 129.2(6) . . ?
C67 O7 Ti4 127.3(6) . . ?
Ti3 O7 Ti4 103.0(3) . . ?
C78 O8 Ti3 158.1(6) . . ?
Ti3 O9 Ti1 145.3(4) . . ?
Ti3 O9 Ti2 101.6(3) . . ?
Ti1 O9 Ti2 108.7(3) . . ?
Ti2 O10 Ti3 102.3(3) . . ?
Ti2 O10 Ti4 143.7(4) . . ?
Ti3 O10 Ti4 109.6(3) . . ?
O1 C1 C6 121.5(10) . . ?
O1 C1 C2 116.7(9) . . ?
C6 C1 C2 121.9(9) . . ?
C3 C2 C1 116.9(10) . . ?
C3 C2 C88 122.7(10) . . ?
C1 C2 C88 120.3(9) . . ?
C4 C3 C2 123.7(11) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 117.2(10) . . ?
C3 C4 C7X 124.8(14) . . ?
C5 C4 C7X 116.3(14) . . ?
C3 C4 C7 119.2(15) . . ?
C5 C4 C7 122.5(14) . . ?
C6 C5 C4 122.2(11) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 118.1(10) . . ?
C5 C6 C11 118.6(10) . . ?
C1 C6 C11 123.3(10) . . ?
C9 C7 C8 106.8(19) . . ?
C9 C7 C10 105.3(19) . . ?
C8 C7 C10 114(3) . . ?
C9 C7 C4 113(2) . . ?
C8 C7 C4 105(2) . . ?
C10 C7 C4 113(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9X C7X C8X 106(2) . . ?
C9X C7X C10X 106(2) . . ?
C8X C7X C10X 115(3) . . ?
C9X C7X C4 105(3) . . ?
C8X C7X C4 109(2) . . ?
C10X C7X C4 114(2) . . ?
C7X C8X H8D 109.5 . . ?
C7X C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7X C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7X C9X H9D 109.5 . . ?
C7X C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7X C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7X C10X H10D 109.5 . . ?
C7X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 112.9(10) . . ?
C13 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 . . ?
C13 C11 H11B 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C13 119.7(10) . . ?
O2 C12 C17 118.7(8) . . ?
C13 C12 C17 121.5(10) . . ?
C14 C13 C12 118.0(11) . . ?
C14 C13 C11 122.9(10) . . ?
C12 C13 C11 119.1(10) . . ?
C13 C14 C15 122.8(10) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 118.6(10) . . ?
C14 C15 C18 119.2(10) . . ?
C16 C15 C18 122.0(11) . . ?
C17 C16 C15 120.7(11) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 118.3(9) . . ?
C16 C17 C22 121.1(10) . . ?
C12 C17 C22 120.1(9) . . ?
C21 C18 C20 107.1(13) . . ?
C21 C18 C19 110.2(12) . . ?
C20 C18 C19 109.3(12) . . ?
C21 C18 C15 109.5(11) . . ?
C20 C18 C15 111.6(10) . . ?
C19 C18 C15 109.1(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 116.7(9) . . ?
C17 C22 H22A 108.1 . . ?
C24 C22 H22A 108.1 . . ?
C17 C22 H22B 108.1 . . ?
C24 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
O3 C23 C28 119.4(8) . . ?
O3 C23 C24 120.2(8) . . ?
C28 C23 C24 120.4(8) . . ?
C25 C24 C23 118.1(9) . . ?
C25 C24 C22 118.9(9) . . ?
C23 C24 C22 122.9(8) . . ?
C26 C25 C24 123.1(9) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 117.1(9) . . ?
C25 C26 C29 122.0(9) . . ?
C27 C26 C29 120.9(9) . . ?
C28 C27 C26 122.1(9) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 119.1(8) . . ?
C27 C28 C33 116.5(9) . . ?
C23 C28 C33 124.3(8) . . ?
C30 C29 C31 110.3(13) . . ?
C30 C29 C26 106.3(10) . . ?
C31 C29 C26 112.6(9) . . ?
C30 C29 C32 110.6(12) . . ?
C31 C29 C32 105.8(11) . . ?
C26 C29 C32 111.2(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.2(8) . . ?
C35 C33 H33A 108.9 . . ?
C28 C33 H33A 108.9 . . ?
C35 C33 H33B 108.9 . . ?
C28 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C39 121.1(9) . . ?
O4 C34 C35 117.3(8) . . ?
C39 C34 C35 121.6(9) . . ?
C36 C35 C34 117.2(9) . . ?
C36 C35 C33 124.1(9) . . ?
C34 C35 C33 118.7(8) . . ?
C35 C36 C37 123.5(10) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C38 C37 C36 116.3(9) . . ?
C38 C37 C40 123.3(9) . . ?
C36 C37 C40 120.4(10) . . ?
C39 C38 C37 121.9(9) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C34 C39 C38 119.5(9) . . ?
C34 C39 C44 120.2(9) . . ?
C38 C39 C44 120.3(9) . . ?
C42 C40 C37 111.7(10) . . ?
C42 C40 C43 108.7(10) . . ?
C37 C40 C43 106.9(9) . . ?
C42 C40 C41 109.2(11) . . ?
C37 C40 C41 110.7(10) . . ?
C43 C40 C41 109.6(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 112.1(9) . . ?
C46 C44 H44A 109.2 . . ?
C39 C44 H44A 109.2 . . ?
C46 C44 H44B 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O5 C45 C50 120.2(10) . . ?
O5 C45 C46 117.0(9) . . ?
C50 C45 C46 122.8(10) . . ?
C47 C46 C45 117.2(9) . . ?
C47 C46 C44 122.8(9) . . ?
C45 C46 C44 119.9(9) . . ?
C48 C47 C46 123.5(11) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C47 C48 C49 117.3(10) . . ?
C47 C48 C51 122.2(11) . . ?
C49 C48 C51 120.4(11) . . ?
C48 C49 C50 123.1(10) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C45 C50 C49 116.1(11) . . ?
C45 C50 C55 124.1(11) . . ?
C49 C50 C55 119.5(10) . . ?
C53X C51 C48 117.2(18) . . ?
C53 C51 C48 112.0(18) . . ?
C53 C51 C54 112.0(18) . . ?
C48 C51 C54 114.4(16) . . ?
C53X C51 C54X 110.7(17) . . ?
C48 C51 C54X 111.1(15) . . ?
C53 C51 C52 107.1(18) . . ?
C48 C51 C52 108.0(16) . . ?
C54 C51 C52 102(2) . . ?
C53X C51 C52X 109.4(18) . . ?
C48 C51 C52X 104.9(17) . . ?
C54X C51 C52X 102(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C57 C55 C50 109.3(11) . . ?
C57 C55 H55A 109.8 . . ?
C50 C55 H55A 109.8 . . ?
C57 C55 H55B 109.8 . . ?
C50 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
O6 C56 C57 120.8(9) . . ?
O6 C56 C61 118.3(9) . . ?
C57 C56 C61 120.4(10) . . ?
C58 C57 C56 119.6(10) . . ?
C58 C57 C55 122.9(10) . . ?
C56 C57 C55 117.4(10) . . ?
C57 C58 C59 122.3(11) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C60 116.8(11) . . ?
C58 C59 C62 120.6(12) . . ?
C60 C59 C62 122.6(12) . . ?
C61 C60 C59 122.7(12) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C60 C61 C56 117.8(10) . . ?
C60 C61 C66 123.0(11) . . ?
C56 C61 C66 119.0(9) . . ?
C59 C62 C63 110.5(14) . . ?
C59 C62 C64 113.3(11) . . ?
C63 C62 C64 112.9(14) . . ?
C59 C62 C65 107.5(13) . . ?
C63 C62 C65 107.2(13) . . ?
C64 C62 C65 105.0(15) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C61 118.4(10) . . ?
C68 C66 H66A 107.7 . . ?
C61 C66 H66A 107.7 . . ?
C68 C66 H66B 107.7 . . ?
C61 C66 H66B 107.7 . . ?
H66A C66 H66B 107.1 . . ?
C72 C67 O7 120.5(9) . . ?
C72 C67 C68 121.8(9) . . ?
O7 C67 C68 117.6(10) . . ?
C69 C68 C67 117.0(11) . . ?
C69 C68 C66 117.9(9) . . ?
C67 C68 C66 125.1(10) . . ?
C70 C69 C68 123.0(10) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 C71 116.4(11) . . ?
C69 C70 C73 120.6(12) . . ?
C71 C70 C73 123.0(13) . . ?
C72 C71 C70 123.4(12) . . ?
C72 C71 H71 118.3 . . ?
C70 C71 H71 118.3 . . ?
C67 C72 C71 118.3(10) . . ?
C67 C72 C77 123.1(9) . . ?
C71 C72 C77 118.6(10) . . ?
C75 C73 C70 108.5(16) . . ?
C75 C73 C74 111.2(17) . . ?
C70 C73 C74 112.7(13) . . ?
C75 C73 C76 107.0(17) . . ?
C70 C73 C76 109.2(15) . . ?
C74 C73 C76 108.2(16) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 111.3(9) . . ?
C79 C77 H77A 109.4 . . ?
C72 C77 H77A 109.4 . . ?
C79 C77 H77B 109.4 . . ?
C72 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C83 C78 O8 119.6(9) . . ?
C83 C78 C79 123.4(9) . . ?
O8 C78 C79 117.0(9) . . ?
C80 C79 C78 116.5(10) . . ?
C80 C79 C77 124.1(11) . . ?
C78 C79 C77 119.4(10) . . ?
C81 C80 C79 124.0(13) . . ?
C81 C80 H80 118.0 . . ?
C79 C80 H80 118.0 . . ?
C80 C81 C82 115.8(12) . . ?
C80 C81 C84 122.8(16) . . ?
C82 C81 C84 117.3(15) . . ?
C80 C81 C84X 117.8(16) . . ?
C82 C81 C84X 122.0(14) . . ?
C83 C82 C81 123.1(11) . . ?
C83 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C78 C83 C82 117.3(11) . . ?
C78 C83 C88 121.9(9) . . ?
C82 C83 C88 120.8(10) . . ?
C86 C84 C85 113(2) . . ?
C86 C84 C87 109(2) . . ?
C85 C84 C87 101(2) . . ?
C86 C84 C81 115(2) . . ?
C85 C84 C81 100(2) . . ?
C87 C84 C81 117(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86X C84X C85X 113(2) . . ?
C86X C84X C87X 111(2) . . ?
C85X C84X C87X 101(2) . . ?
C86X C84X C81 111(2) . . ?
C85X C84X C81 103(2) . . ?
C87X C84X C81 117(2) . . ?
C84X C85X H85D 109.5 . . ?
C84X C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84X C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84X C86X H86D 109.5 . . ?
C84X C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84X C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84X C87X H87D 109.5 . . ?
C84X C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84X C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C2 C88 C83 113.3(10) . . ?
C2 C88 H88A 108.9 . . ?
C83 C88 H88A 108.9 . . ?
C2 C88 H88B 108.9 . . ?
C83 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C89 N1 Ti1 163.6(9) . . ?
N1 C89 C90 177.1(17) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Ti4 144.0(10) . . ?
N2 C91 C92 174.9(18) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl2 C93 Cl1 112.4(8) . . ?
Cl2 C93 H93A 109.1 . . ?
Cl1 C93 H93A 109.1 . . ?
Cl2 C93 H93B 109.1 . . ?
Cl1 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
Cl3 C94 Cl4 111.6(7) . . ?
Cl3 C94 H94A 109.3 . . ?
Cl4 C94 H94A 109.3 . . ?
Cl3 C94 H94B 109.3 . . ?
Cl4 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
Cl6 C95 Cl5 114.9(9) . . ?
Cl6 C95 H95A 108.5 . . ?
Cl5 C95 H95A 108.5 . . ?
Cl6 C95 H95B 108.5 . . ?
Cl5 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
Cl8 C96 Cl7 113.5(8) . . ?
Cl8 C96 H96A 108.9 . . ?
Cl7 C96 H96A 108.9 . . ?
Cl8 C96 H96B 108.9 . . ?
Cl7 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
Cl9 C97 Cl10 113.7(13) . . ?
Cl9 C97 H97A 108.8 . . ?
Cl10 C97 H97A 108.8 . . ?
Cl9 C97 H97B 108.8 . . ?
Cl10 C97 H97B 108.8 . . ?
H97A C97 H97B 107.7 . . ?
Cl11 C98 Cl12 107.7(13) . . ?
Cl11 C98 H98A 110.2 . . ?
Cl12 C98 H98A 110.2 . . ?
Cl11 C98 H98B 110.2 . . ?
Cl12 C98 H98B 110.2 . . ?
H98A C98 H98B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -37.0(17) . . . . ?
O9 Ti1 O1 C1 123.1(17) . . . . ?
N1 Ti1 O1 C1 46.4(17) . . . . ?
I1 Ti1 O1 C1 -138.3(17) . . . . ?
O1 Ti1 O2 C12 61.1(9) . . . . ?
O9 Ti1 O2 C12 -79.9(10) . . . . ?
O3 Ti1 O2 C12 -111.0(9) . . . . ?
N1 Ti1 O2 C12 -19.0(9) . . . . ?
I1 Ti1 O2 C12 157.4(9) . . . . ?
O10 Ti2 O4 C34 64.0(17) . . . . ?
O3 Ti2 O4 C34 -78.1(17) . . . . ?
O9 Ti2 O4 C34 -8(2) . . . . ?
I2 Ti2 O4 C34 172.0(17) . . . . ?
Ti3 Ti2 O4 C34 49.8(18) . . . . ?
O6 Ti4 O5 C45 -37.7(18) . . . . ?
O10 Ti4 O5 C45 120.9(17) . . . . ?
N2 Ti4 O5 C45 44.4(17) . . . . ?
I4 Ti4 O5 C45 -140.2(17) . . . . ?
O5 Ti4 O6 C56 59.2(10) . . . . ?
O10 Ti4 O6 C56 -80.0(11) . . . . ?
O7 Ti4 O6 C56 -112.2(10) . . . . ?
N2 Ti4 O6 C56 -19.7(10) . . . . ?
I4 Ti4 O6 C56 155.4(9) . . . . ?
O9 Ti3 O8 C78 64.5(17) . . . . ?
O7 Ti3 O8 C78 -79.1(17) . . . . ?
O10 Ti3 O8 C78 -9(2) . . . . ?
I3 Ti3 O8 C78 172.8(16) . . . . ?
Ti2 Ti3 O8 C78 50.2(18) . . . . ?
O8 Ti3 O9 Ti1 -13.9(7) . . . . ?
O7 Ti3 O9 Ti1 92.3(7) . . . . ?
O10 Ti3 O9 Ti1 139.9(7) . . . . ?
I3 Ti3 O9 Ti1 -119.5(6) . . . . ?
Ti2 Ti3 O9 Ti1 150.5(9) . . . . ?
O8 Ti3 O9 Ti2 -164.4(3) . . . . ?
O7 Ti3 O9 Ti2 -58.2(6) . . . . ?
O10 Ti3 O9 Ti2 -10.7(3) . . . . ?
I3 Ti3 O9 Ti2 89.9(3) . . . . ?
O4 Ti2 O10 Ti3 -164.0(3) . . . . ?
O3 Ti2 O10 Ti3 -57.3(6) . . . . ?
O9 Ti2 O10 Ti3 -10.6(3) . . . . ?
I2 Ti2 O10 Ti3 91.6(3) . . . . ?
O4 Ti2 O10 Ti4 -13.0(7) . . . . ?
O3 Ti2 O10 Ti4 93.8(7) . . . . ?
O9 Ti2 O10 Ti4 140.4(7) . . . . ?
I2 Ti2 O10 Ti4 -117.4(6) . . . . ?
Ti3 Ti2 O10 Ti4 151.1(9) . . . . ?
Ti1 O1 C1 C6 47(2) . . . . ?
Ti1 O1 C1 C2 -132.9(14) . . . . ?
O1 C1 C2 C3 177.6(11) . . . . ?
C6 C1 C2 C3 -2.5(18) . . . . ?
O1 C1 C2 C88 -6.3(17) . . . . ?
C6 C1 C2 C88 173.7(11) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C88 C2 C3 C4 -175.9(13) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 C7X 166.4(19) . . . . ?
C2 C3 C4 C7 -166.4(16) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C7X C4 C5 C6 -167.5(17) . . . . ?
C7 C4 C5 C6 166.2(16) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C4 C5 C6 C11 177.4(12) . . . . ?
O1 C1 C6 C5 -177.4(11) . . . . ?
C2 C1 C6 C5 2.6(18) . . . . ?
O1 C1 C6 C11 4.7(17) . . . . ?
C2 C1 C6 C11 -175.3(11) . . . . ?
C3 C4 C7 C9 -176.4(18) . . . . ?
C5 C4 C7 C9 16(3) . . . . ?
C3 C4 C7 C8 -61(2) . . . . ?
C5 C4 C7 C8 132(2) . . . . ?
C3 C4 C7 C10 64(3) . . . . ?
C5 C4 C7 C10 -103(3) . . . . ?
C3 C4 C7X C9X 133(2) . . . . ?
C5 C4 C7X C9X -62(2) . . . . ?
C3 C4 C7X C8X 20(3) . . . . ?
C5 C4 C7X C8X -176(2) . . . . ?
C3 C4 C7X C10X -111(2) . . . . ?
C5 C4 C7X C10X 54(3) . . . . ?
C5 C6 C11 C13 95.6(13) . . . . ?
C1 C6 C11 C13 -86.5(14) . . . . ?
Ti1 O2 C12 C13 -84.4(12) . . . . ?
Ti1 O2 C12 C17 91.7(11) . . . . ?
O2 C12 C13 C14 177.9(10) . . . . ?
C17 C12 C13 C14 1.9(16) . . . . ?
O2 C12 C13 C11 -0.1(15) . . . . ?
C17 C12 C13 C11 -176.1(10) . . . . ?
C6 C11 C13 C14 -82.3(13) . . . . ?
C6 C11 C13 C12 95.5(12) . . . . ?
C12 C13 C14 C15 0.2(18) . . . . ?
C11 C13 C14 C15 178.1(12) . . . . ?
C13 C14 C15 C16 -2.4(19) . . . . ?
C13 C14 C15 C18 -177.3(12) . . . . ?
C14 C15 C16 C17 2.5(18) . . . . ?
C18 C15 C16 C17 177.3(11) . . . . ?
C15 C16 C17 C12 -0.5(16) . . . . ?
C15 C16 C17 C22 -172.7(10) . . . . ?
O2 C12 C17 C16 -177.8(9) . . . . ?
C13 C12 C17 C16 -1.7(15) . . . . ?
O2 C12 C17 C22 -5.5(14) . . . . ?
C13 C12 C17 C22 170.6(9) . . . . ?
C14 C15 C18 C21 65.3(17) . . . . ?
C16 C15 C18 C21 -109.5(14) . . . . ?
C14 C15 C18 C20 -176.3(13) . . . . ?
C16 C15 C18 C20 9.0(19) . . . . ?
C14 C15 C18 C19 -55.4(16) . . . . ?
C16 C15 C18 C19 129.8(14) . . . . ?
C16 C17 C22 C24 -131.6(10) . . . . ?
C12 C17 C22 C24 56.3(13) . . . . ?
Ti2 O3 C23 C28 66.5(12) . . . . ?
Ti1 O3 C23 C28 -109.4(9) . . . . ?
Ti2 O3 C23 C24 -113.6(9) . . . . ?
Ti1 O3 C23 C24 70.5(12) . . . . ?
O3 C23 C24 C25 179.5(9) . . . . ?
C28 C23 C24 C25 -0.5(15) . . . . ?
O3 C23 C24 C22 3.2(14) . . . . ?
C28 C23 C24 C22 -176.8(9) . . . . ?
C17 C22 C24 C25 84.2(12) . . . . ?
C17 C22 C24 C23 -99.5(11) . . . . ?
C23 C24 C25 C26 -0.5(15) . . . . ?
C22 C24 C25 C26 175.9(9) . . . . ?
C24 C25 C26 C27 1.8(15) . . . . ?
C24 C25 C26 C29 -175.2(10) . . . . ?
C25 C26 C27 C28 -2.1(15) . . . . ?
C29 C26 C27 C28 175.0(10) . . . . ?
C26 C27 C28 C23 1.1(15) . . . . ?
C26 C27 C28 C33 -178.3(9) . . . . ?
O3 C23 C28 C27 -179.8(9) . . . . ?
C24 C23 C28 C27 0.2(15) . . . . ?
O3 C23 C28 C33 -0.4(14) . . . . ?
C24 C23 C28 C33 179.6(9) . . . . ?
C25 C26 C29 C30 -90.5(15) . . . . ?
C27 C26 C29 C30 92.6(14) . . . . ?
C25 C26 C29 C31 148.6(12) . . . . ?
C27 C26 C29 C31 -28.3(16) . . . . ?
C25 C26 C29 C32 30.0(15) . . . . ?
C27 C26 C29 C32 -146.9(11) . . . . ?
C27 C28 C33 C35 73.6(11) . . . . ?
C23 C28 C33 C35 -105.8(11) . . . . ?
Ti2 O4 C34 C39 -129.8(15) . . . . ?
Ti2 O4 C34 C35 50(2) . . . . ?
O4 C34 C35 C36 -178.5(8) . . . . ?
C39 C34 C35 C36 0.8(13) . . . . ?
O4 C34 C35 C33 -0.7(12) . . . . ?
C39 C34 C35 C33 178.6(8) . . . . ?
C28 C33 C35 C36 -110.7(11) . . . . ?
C28 C33 C35 C34 71.6(11) . . . . ?
C34 C35 C36 C37 -2.2(15) . . . . ?
C33 C35 C36 C37 -179.9(9) . . . . ?
C35 C36 C37 C38 3.0(16) . . . . ?
C35 C36 C37 C40 -177.5(10) . . . . ?
C36 C37 C38 C39 -2.4(15) . . . . ?
C40 C37 C38 C39 178.1(10) . . . . ?
O4 C34 C39 C38 179.0(8) . . . . ?
C35 C34 C39 C38 -0.3(14) . . . . ?
O4 C34 C39 C44 0.3(13) . . . . ?
C35 C34 C39 C44 -179.0(8) . . . . ?
C37 C38 C39 C34 1.2(15) . . . . ?
C37 C38 C39 C44 179.9(9) . . . . ?
C38 C37 C40 C42 7.5(16) . . . . ?
C36 C37 C40 C42 -172.1(11) . . . . ?
C38 C37 C40 C43 -111.3(12) . . . . ?
C36 C37 C40 C43 69.2(13) . . . . ?
C38 C37 C40 C41 129.4(12) . . . . ?
C36 C37 C40 C41 -50.1(14) . . . . ?
C34 C39 C44 C46 129.7(9) . . . . ?
C38 C39 C44 C46 -49.0(12) . . . . ?
Ti4 O5 C45 C50 49(2) . . . . ?
Ti4 O5 C45 C46 -130.9(14) . . . . ?
O5 C45 C46 C47 178.8(10) . . . . ?
C50 C45 C46 C47 -1.0(17) . . . . ?
O5 C45 C46 C44 -4.4(16) . . . . ?
C50 C45 C46 C44 175.8(10) . . . . ?
C39 C44 C46 C47 110.9(11) . . . . ?
C39 C44 C46 C45 -65.7(12) . . . . ?
C45 C46 C47 C48 0.0(18) . . . . ?
C44 C46 C47 C48 -176.6(11) . . . . ?
C46 C47 C48 C49 1.3(19) . . . . ?
C46 C47 C48 C51 177.1(13) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C51 C48 C49 C50 -177.8(13) . . . . ?
O5 C45 C50 C49 -179.3(11) . . . . ?
C46 C45 C50 C49 0.4(18) . . . . ?
O5 C45 C50 C55 7.5(18) . . . . ?
C46 C45 C50 C55 -172.8(11) . . . . ?
C48 C49 C50 C45 1.1(19) . . . . ?
C48 C49 C50 C55 174.6(12) . . . . ?
C47 C48 C51 C53X -177(2) . . . . ?
C49 C48 C51 C53X -1(2) . . . . ?
C47 C48 C51 C53 129(2) . . . . ?
C49 C48 C51 C53 -56(2) . . . . ?
C47 C48 C51 C54 0(3) . . . . ?
C49 C48 C51 C54 175(2) . . . . ?
C47 C48 C51 C54X -48(2) . . . . ?
C49 C48 C51 C54X 128(2) . . . . ?
C47 C48 C51 C52 -114(2) . . . . ?
C49 C48 C51 C52 62(2) . . . . ?
C47 C48 C51 C52X 62(2) . . . . ?
C49 C48 C51 C52X -123(2) . . . . ?
C45 C50 C55 C57 -90.6(14) . . . . ?
C49 C50 C55 C57 96.4(13) . . . . ?
Ti4 O6 C56 C57 -79.8(14) . . . . ?
Ti4 O6 C56 C61 91.7(12) . . . . ?
O6 C56 C57 C58 179.3(11) . . . . ?
C61 C56 C57 C58 8.1(18) . . . . ?
O6 C56 C57 C55 -5.7(16) . . . . ?
C61 C56 C57 C55 -176.9(11) . . . . ?
C50 C55 C57 C58 -87.5(13) . . . . ?
C50 C55 C57 C56 97.7(13) . . . . ?
C56 C57 C58 C59 -5(2) . . . . ?
C55 C57 C58 C59 -179.5(13) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C57 C58 C59 C62 179.2(14) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C62 C59 C60 C61 -177.0(14) . . . . ?
C59 C60 C61 C56 0.5(19) . . . . ?
C59 C60 C61 C66 -173.3(12) . . . . ?
O6 C56 C61 C60 -177.3(10) . . . . ?
C57 C56 C61 C60 -5.9(17) . . . . ?
O6 C56 C61 C66 -3.3(16) . . . . ?
C57 C56 C61 C66 168.1(11) . . . . ?
C58 C59 C62 C63 -53(2) . . . . ?
C60 C59 C62 C63 126.7(16) . . . . ?
C58 C59 C62 C64 179.2(16) . . . . ?
C60 C59 C62 C64 -1(2) . . . . ?
C58 C59 C62 C65 63.7(18) . . . . ?
C60 C59 C62 C65 -116.6(16) . . . . ?
C60 C61 C66 C68 -129.0(12) . . . . ?
C56 C61 C66 C68 57.3(15) . . . . ?
Ti3 O7 C67 C72 63.1(14) . . . . ?
Ti4 O7 C67 C72 -108.4(10) . . . . ?
Ti3 O7 C67 C68 -113.7(9) . . . . ?
Ti4 O7 C67 C68 74.8(12) . . . . ?
C72 C67 C68 C69 -0.3(17) . . . . ?
O7 C67 C68 C69 176.4(10) . . . . ?
C72 C67 C68 C66 -179.1(11) . . . . ?
O7 C67 C68 C66 -2.3(16) . . . . ?
C61 C66 C68 C69 84.2(13) . . . . ?
C61 C66 C68 C67 -97.1(13) . . . . ?
C67 C68 C69 C70 -1.7(18) . . . . ?
C66 C68 C69 C70 177.1(12) . . . . ?
C68 C69 C70 C71 3(2) . . . . ?
C68 C69 C70 C73 -177.0(14) . . . . ?
C69 C70 C71 C72 -3(2) . . . . ?
C73 C70 C71 C72 177.4(15) . . . . ?
O7 C67 C72 C71 -175.9(10) . . . . ?
C68 C67 C72 C71 0.8(18) . . . . ?
O7 C67 C72 C77 4.1(17) . . . . ?
C68 C67 C72 C77 -179.3(10) . . . . ?
C70 C71 C72 C67 0.7(19) . . . . ?
C70 C71 C72 C77 -179.2(12) . . . . ?
C69 C70 C73 C75 62(2) . . . . ?
C71 C70 C73 C75 -118.2(18) . . . . ?
C69 C70 C73 C74 -174.6(16) . . . . ?
C71 C70 C73 C74 5(3) . . . . ?
C69 C70 C73 C76 -54(2) . . . . ?
C71 C70 C73 C76 125.6(17) . . . . ?
C67 C72 C77 C79 -109.4(12) . . . . ?
C71 C72 C77 C79 70.5(14) . . . . ?
Ti3 O8 C78 C83 -130.8(15) . . . . ?
Ti3 O8 C78 C79 49(2) . . . . ?
C83 C78 C79 C80 0.4(16) . . . . ?
O8 C78 C79 C80 -179.3(10) . . . . ?
C83 C78 C79 C77 179.1(9) . . . . ?
O8 C78 C79 C77 -0.6(14) . . . . ?
C72 C77 C79 C80 -110.4(13) . . . . ?
C72 C77 C79 C78 71.0(12) . . . . ?
C78 C79 C80 C81 1(2) . . . . ?
C77 C79 C80 C81 -177.9(14) . . . . ?
C79 C80 C81 C82 -2(2) . . . . ?
C79 C80 C81 C84 154.5(17) . . . . ?
C79 C80 C81 C84X -158.9(16) . . . . ?
C80 C81 C82 C83 2(2) . . . . ?
C84 C81 C82 C83 -155.6(16) . . . . ?
C84X C81 C82 C83 158.1(16) . . . . ?
O8 C78 C83 C82 179.5(10) . . . . ?
C79 C78 C83 C82 -0.2(15) . . . . ?
O8 C78 C83 C88 0.6(14) . . . . ?
C79 C78 C83 C88 -179.1(9) . . . . ?
C81 C82 C83 C78 -1.2(19) . . . . ?
C81 C82 C83 C88 177.8(13) . . . . ?
C80 C81 C84 C86 169(2) . . . . ?
C82 C81 C84 C86 -35(3) . . . . ?
C80 C81 C84 C85 47(3) . . . . ?
C82 C81 C84 C85 -157(2) . . . . ?
C80 C81 C84 C87 -61(3) . . . . ?
C82 C81 C84 C87 95(3) . . . . ?
C80 C81 C84X C86X 175(2) . . . . ?
C82 C81 C84X C86X 19(3) . . . . ?
C80 C81 C84X C85X -64(2) . . . . ?
C82 C81 C84X C85X 141(2) . . . . ?
C80 C81 C84X C87X 46(3) . . . . ?
C82 C81 C84X C87X -109(3) . . . . ?
C3 C2 C88 C83 112.7(13) . . . . ?
C1 C2 C88 C83 -63.2(14) . . . . ?
C78 C83 C88 C2 128.7(10) . . . . ?
C82 C83 C88 C2 -50.2(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C93 H93A Cl4 0.99 2.93 3.472(14) 115.2 . yes
C94 H94B I1 0.99 3.16 4.092(14) 157.6 . yes
C94 H94B O2 0.99 2.43 3.122(14) 126.1 . yes
C95 H95A I3 0.99 3.19 3.953(18) 135.0 . yes
C96 H96A I4 0.99 3.16 4.069(16) 153.6 . yes
C96 H96A O6 0.99 2.56 3.226(15) 124.2 . yes
C98 H98A Cl9 0.99 2.76 3.58(5) 140.1 . yes

_refine_diff_density_max         1.558
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.162



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1973365'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H18D     ..H18D     .       1.51 Ang.  
RESPONSE: Arises due to disorder in this group.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C176 H208 Ca F20 O16 Ti8 2-, (Na +)2, 9(C2 H3 N)'
_chemical_formula_sum            'C194 H235 Ca F20 N9 Na2 O16 Ti8'
_chemical_formula_weight         3798.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.4034(4)
_cell_length_b                   22.4883(3)
_cell_length_c                   37.6555(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.267(2)
_cell_angle_gamma                90
_cell_volume                     19500.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17106
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      62.40

_exptl_crystal_description       blade
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             7952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.585
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            176468
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             35581
_reflns_number_gt                16907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²+2.1367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35581
_refine_ls_number_parameters     2275
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2663
_refine_ls_wR_factor_gt          0.2158
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.60482(6) 0.62566(5) 0.64185(4) 0.0683(4) Uani 1 1 d . . . . .
Ti2 Ti 0.63000(6) 0.79842(5) 0.64447(4) 0.0683(4) Uani 1 1 d . . . . .
Ti3 Ti 0.76803(5) 0.77492(4) 0.59819(3) 0.0531(3) Uani 1 1 d . . . . .
Ti4 Ti 0.74536(5) 0.60149(4) 0.59989(3) 0.0555(3) Uani 1 1 d . . . . .
Ti5 Ti 0.83318(6) 0.58784(5) 0.52236(3) 0.0596(3) Uani 1 1 d . . . . .
Ti6 Ti 0.85341(5) 0.75515(5) 0.51974(3) 0.0575(3) Uani 1 1 d . . . . .
Ti7 Ti 0.68787(5) 0.78388(5) 0.49835(3) 0.0579(3) Uani 1 1 d . . . . .
Ti8 Ti 0.66642(6) 0.60675(5) 0.49734(3) 0.0623(3) Uani 1 1 d . . . . .
F1 F 0.6552(2) 0.65063(18) 0.68852(11) 0.0882(12) Uani 1 1 d . . . . .
F2 F 0.57174(19) 0.61465(16) 0.59257(11) 0.0818(12) Uani 1 1 d . . . . .
F3 F 0.60944(16) 0.71277(14) 0.63037(10) 0.0639(9) Uani 1 1 d . . . . .
F4 F 0.68056(16) 0.62559(14) 0.62273(10) 0.0664(10) Uani 1 1 d . . . . .
F5 F 0.67740(18) 0.76348(17) 0.68677(10) 0.0767(11) Uani 1 1 d . . . . .
F6 F 0.59308(18) 0.81545(16) 0.59664(12) 0.0834(12) Uani 1 1 d . . . . .
F7 F 0.69835(15) 0.77688(14) 0.62041(9) 0.0607(9) Uani 1 1 d . . . . .
F8 F 0.74836(15) 0.68878(13) 0.58997(9) 0.0560(8) Uani 1 1 d . . . . .
F9 F 0.82415(15) 0.76475(13) 0.56694(9) 0.0571(9) Uani 1 1 d . . . . .
F10 F 0.71024(15) 0.78405(13) 0.55240(9) 0.0554(8) Uani 1 1 d . . . . .
F11 F 0.80102(16) 0.59061(13) 0.56870(9) 0.0616(9) Uani 1 1 d . . . . .
F12 F 0.68750(15) 0.60295(13) 0.55255(9) 0.0605(9) Uani 1 1 d . . . . .
F13 F 0.85342(18) 0.59528(15) 0.47785(10) 0.0769(11) Uani 1 1 d . . . . .
F14 F 0.82216(16) 0.67432(14) 0.52328(9) 0.0661(10) Uani 1 1 d . . . . .
F15 F 0.74909(16) 0.59272(13) 0.49914(9) 0.0638(10) Uani 1 1 d . . . . .
F16 F 0.86829(17) 0.73655(15) 0.47499(10) 0.0714(10) Uani 1 1 d . . . . .
F17 F 0.77129(16) 0.77202(13) 0.49862(9) 0.0602(9) Uani 1 1 d . . . . .
F18 F 0.61167(16) 0.78444(15) 0.50594(10) 0.0675(10) Uani 1 1 d . . . . .
F19 F 0.68612(16) 0.69370(13) 0.50667(9) 0.0615(9) Uani 1 1 d . . . . .
F20 F 0.59243(16) 0.62666(14) 0.50475(10) 0.0716(10) Uani 1 1 d . . . . .
Ca1 Ca 0.61868(7) 0.70770(6) 0.56081(4) 0.0754(4) Uani 1 1 d . . . . .
Na1 Na 0.7096(3) 0.5423(3) 0.7120(2) 0.234(3) Uani 1 1 d . . . . .
Na2 Na 0.4953(4) 0.7218(6) 0.5436(4) 0.339(6) Uani 1 1 d . . . . .
O1 O 0.6139(2) 0.54769(18) 0.65366(12) 0.0694(12) Uani 1 1 d . . . . .
O2 O 0.5376(2) 0.6367(2) 0.65621(14) 0.0799(14) Uani 1 1 d . . . . .
O3 O 0.5659(2) 0.8044(2) 0.66375(14) 0.0799(14) Uani 1 1 d . . . . .
O4 O 0.65768(19) 0.87409(17) 0.65349(12) 0.0636(11) Uani 1 1 d . . . . .
O5 O 0.77779(18) 0.85333(16) 0.60056(11) 0.0566(10) Uani 1 1 d . . . . .
O6 O 0.81573(19) 0.76010(16) 0.63901(11) 0.0581(11) Uani 1 1 d . . . . .
O7 O 0.79987(19) 0.61138(16) 0.63933(11) 0.0593(11) Uani 1 1 d . . . . .
O8 O 0.73226(18) 0.52480(16) 0.60679(11) 0.0584(11) Uani 1 1 d . . . . .
C1 C 0.5762(3) 0.4998(3) 0.65309(19) 0.0637(18) Uani 1 1 d . . . . .
C2 C 0.5811(3) 0.4548(3) 0.6284(2) 0.0664(18) Uani 1 1 d . . . . .
C3 C 0.5459(3) 0.4047(3) 0.6285(2) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.548709 0.373706 0.611771 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5070(3) 0.3984(3) 0.6521(2) 0.072(2) Uani 1 1 d . . . . .
C5 C 0.5038(3) 0.4454(3) 0.6757(2) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.477108 0.442375 0.691894 0.089 Uiso 1 1 calc R U . . .
C6 C 0.5376(3) 0.4971(3) 0.6769(2) 0.0654(18) Uani 1 1 d . . . . .
C7 C 0.4765(4) 0.3380(3) 0.6539(3) 0.085(2) Uani 1 1 d . . . . .
C8 C 0.4543(4) 0.3119(3) 0.6153(3) 0.103(3) Uani 1 1 d . . . . .
H8A H 0.434921 0.273787 0.617445 0.155 Uiso 1 1 calc R U . . .
H8B H 0.487359 0.305873 0.602991 0.155 Uiso 1 1 calc R U . . .
H8C H 0.426835 0.339770 0.601418 0.155 Uiso 1 1 calc R U . . .
C9 C 0.5217(4) 0.2939(3) 0.6721(3) 0.107(3) Uani 1 1 d . . . . .
H9A H 0.536352 0.306854 0.696943 0.160 Uiso 1 1 calc R U . . .
H9B H 0.553889 0.292058 0.658722 0.160 Uiso 1 1 calc R U . . .
H9C H 0.503979 0.254496 0.672464 0.160 Uiso 1 1 calc R U . . .
C10 C 0.4251(4) 0.3421(3) 0.6719(3) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.437655 0.352846 0.697290 0.149 Uiso 1 1 calc R U . . .
H10B H 0.405159 0.303618 0.670304 0.149 Uiso 1 1 calc R U . . .
H10C H 0.398496 0.372570 0.659878 0.149 Uiso 1 1 calc R U . . .
C11 C 0.5362(3) 0.5434(3) 0.70611(19) 0.0713(19) Uani 1 1 d . . . . .
H11A H 0.531487 0.522005 0.728387 0.086 Uiso 1 1 calc R U . . .
H11B H 0.574771 0.562808 0.711006 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4948(3) 0.6389(3) 0.67596(19) 0.0660(18) Uani 1 1 d . . . . .
C13 C 0.4907(3) 0.5922(3) 0.69992(19) 0.0648(18) Uani 1 1 d . . . . .
C14 C 0.4478(3) 0.5959(3) 0.72092(19) 0.0673(19) Uani 1 1 d . . . . .
H14 H 0.444288 0.564386 0.737200 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4095(3) 0.6438(3) 0.71918(19) 0.0647(18) Uani 1 1 d . . . . .
C16 C 0.4149(3) 0.6882(3) 0.69401(18) 0.0638(18) Uani 1 1 d . . . . .
H16 H 0.388520 0.720683 0.691770 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4566(3) 0.6874(3) 0.67223(19) 0.0619(17) Uani 1 1 d . . . . .
C18 C 0.3671(3) 0.6536(3) 0.74487(19) 0.0672(19) Uani 1 1 d . . . . .
C19 C 0.3075(3) 0.6728(3) 0.7251(2) 0.080(2) Uani 1 1 d . . . . .
H19A H 0.290773 0.641337 0.708469 0.119 Uiso 1 1 calc R U . . .
H19B H 0.311222 0.709337 0.711492 0.119 Uiso 1 1 calc R U . . .
H19C H 0.281996 0.680242 0.742675 0.119 Uiso 1 1 calc R U . . .
C20 C 0.3593(4) 0.5983(3) 0.7674(2) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.328478 0.605616 0.781409 0.122 Uiso 1 1 calc R U . . .
H20B H 0.395765 0.589858 0.783938 0.122 Uiso 1 1 calc R U . . .
H20C H 0.348813 0.564268 0.751385 0.122 Uiso 1 1 calc R U . . .
C21 C 0.3929(4) 0.7033(3) 0.7711(2) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.367743 0.709984 0.788869 0.118 Uiso 1 1 calc R U . . .
H21B H 0.395775 0.740085 0.757490 0.118 Uiso 1 1 calc R U . . .
H21C H 0.431690 0.691565 0.783472 0.118 Uiso 1 1 calc R U . . .
C22 C 0.4613(3) 0.7382(2) 0.64604(17) 0.0606(17) Uani 1 1 d . . . . .
H22A H 0.426943 0.737217 0.626440 0.073 Uiso 1 1 calc R U . . .
H22B H 0.496145 0.731743 0.634979 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5180(3) 0.8289(3) 0.67273(18) 0.0594(16) Uani 1 1 d . . . . .
C24 C 0.4654(3) 0.7996(3) 0.66366(17) 0.0595(17) Uani 1 1 d . . . . .
C25 C 0.4161(3) 0.8268(3) 0.67181(17) 0.0606(17) Uani 1 1 d . . . . .
H25 H 0.379514 0.808264 0.664329 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4184(3) 0.8806(3) 0.69060(18) 0.0599(17) Uani 1 1 d . . . . .
C27 C 0.4728(3) 0.9075(3) 0.70011(18) 0.0638(18) Uani 1 1 d . . . . .
H27 H 0.475841 0.943666 0.713395 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5225(3) 0.8833(3) 0.69076(19) 0.0645(18) Uani 1 1 d . . . . .
C29 C 0.3650(3) 0.9103(3) 0.7019(2) 0.074(2) Uani 1 1 d . . . . .
C30 C 0.3098(3) 0.8734(3) 0.6902(2) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.276826 0.893528 0.697792 0.114 Uiso 1 1 calc R U . . .
H30B H 0.314891 0.833999 0.701387 0.114 Uiso 1 1 calc R U . . .
H30C H 0.302363 0.869192 0.663864 0.114 Uiso 1 1 calc R U . . .
C31 C 0.3760(4) 0.9166(4) 0.7438(2) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.412845 0.937251 0.751903 0.131 Uiso 1 1 calc R U . . .
H31B H 0.377611 0.877000 0.754867 0.131 Uiso 1 1 calc R U . . .
H31C H 0.344274 0.939440 0.751083 0.131 Uiso 1 1 calc R U . . .
C32 C 0.3567(4) 0.9723(3) 0.6851(3) 0.100(3) Uani 1 1 d . . . . .
H32A H 0.352286 0.969052 0.658792 0.150 Uiso 1 1 calc R U . . .
H32B H 0.390664 0.996955 0.694310 0.150 Uiso 1 1 calc R U . . .
H32C H 0.321869 0.990685 0.691384 0.150 Uiso 1 1 calc R U . . .
C33 C 0.5799(3) 0.9156(3) 0.69958(19) 0.0659(18) Uani 1 1 d . . . . .
H33A H 0.578779 0.943357 0.719853 0.079 Uiso 1 1 calc R U . . .
H33B H 0.611241 0.886400 0.707427 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6322(3) 0.9290(3) 0.64668(19) 0.0636(18) Uani 1 1 d . . . . .
C35 C 0.5932(3) 0.9499(3) 0.66759(19) 0.0646(18) Uani 1 1 d . . . . .
C36 C 0.5671(3) 1.0047(3) 0.6582(2) 0.0711(19) Uani 1 1 d . . . . .
H36 H 0.540227 1.019614 0.672217 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5783(3) 1.0386(3) 0.6295(2) 0.0685(19) Uani 1 1 d . . . . .
C38 C 0.6202(3) 1.0173(3) 0.6105(2) 0.0677(18) Uani 1 1 d . . . . .
H38 H 0.630116 1.040534 0.591388 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6474(3) 0.9632(3) 0.61880(19) 0.0624(17) Uani 1 1 d . . . . .
C40 C 0.5485(3) 1.0994(3) 0.6187(2) 0.076(2) Uani 1 1 d . . . . .
C41 C 0.5020(3) 1.1139(3) 0.6420(2) 0.087(2) Uani 1 1 d . . . . .
H41A H 0.482499 1.151257 0.633755 0.130 Uiso 1 1 calc R U . . .
H41B H 0.520724 1.117884 0.667358 0.130 Uiso 1 1 calc R U . . .
H41C H 0.473355 1.081696 0.639751 0.130 Uiso 1 1 calc R U . . .
C42 C 0.5946(4) 1.1495(3) 0.6245(2) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.623273 1.142493 0.608964 0.135 Uiso 1 1 calc R U . . .
H42B H 0.614001 1.149751 0.649833 0.135 Uiso 1 1 calc R U . . .
H42C H 0.575588 1.187942 0.618483 0.135 Uiso 1 1 calc R U . . .
C43 C 0.5206(4) 1.0977(4) 0.5789(2) 0.096(3) Uani 1 1 d . . . . .
H43A H 0.550669 1.090910 0.564221 0.144 Uiso 1 1 calc R U . . .
H43B H 0.501158 1.135630 0.572005 0.144 Uiso 1 1 calc R U . . .
H43C H 0.492102 1.065357 0.574775 0.144 Uiso 1 1 calc R U . . .
C44 C 0.6942(3) 0.9428(3) 0.59881(18) 0.0624(18) Uani 1 1 d . . . . .
H44A H 0.687049 0.900731 0.591524 0.075 Uiso 1 1 calc R U . . .
H44B H 0.692332 0.966792 0.576608 0.075 Uiso 1 1 calc R U . . .
C45 C 0.7955(3) 0.9027(2) 0.62161(16) 0.0543(16) Uani 1 1 d . . . . .
C46 C 0.7530(3) 0.9482(2) 0.62109(17) 0.0554(16) Uani 1 1 d . . . . .
C47 C 0.7712(3) 0.9974(3) 0.64245(18) 0.0602(17) Uani 1 1 d . . . . .
H47 H 0.743727 1.028183 0.643579 0.072 Uiso 1 1 calc R U . . .
C48 C 0.8266(3) 1.0047(2) 0.66216(17) 0.0575(16) Uani 1 1 d . . . . .
C49 C 0.8659(3) 0.9586(2) 0.66108(17) 0.0556(16) Uani 1 1 d . . . . .
H49 H 0.904087 0.962626 0.674539 0.067 Uiso 1 1 calc R U . . .
C50 C 0.8518(3) 0.9066(2) 0.64115(16) 0.0528(15) Uani 1 1 d . . . . .
C51 C 0.8408(3) 1.0607(3) 0.6851(2) 0.0689(19) Uani 1 1 d . . . . .
C52 C 0.8297(4) 1.1162(3) 0.6605(2) 0.090(3) Uani 1 1 d . . . . .
H52A H 0.852354 1.112887 0.641020 0.135 Uiso 1 1 calc R U . . .
H52B H 0.841578 1.152007 0.674711 0.135 Uiso 1 1 calc R U . . .
H52C H 0.788335 1.118706 0.650093 0.135 Uiso 1 1 calc R U . . .
C53 C 0.8025(4) 1.0634(4) 0.7137(2) 0.103(3) Uani 1 1 d . . . . .
H53A H 0.761640 1.062599 0.701986 0.155 Uiso 1 1 calc R U . . .
H53B H 0.810509 1.100167 0.727639 0.155 Uiso 1 1 calc R U . . .
H53C H 0.810793 1.029097 0.729843 0.155 Uiso 1 1 calc R U . . .
C54 C 0.9053(4) 1.0627(3) 0.7034(2) 0.086(2) Uani 1 1 d . . . . .
H54A H 0.913554 1.029498 0.720480 0.130 Uiso 1 1 calc R U . . .
H54B H 0.913406 1.100341 0.716439 0.130 Uiso 1 1 calc R U . . .
H54C H 0.929923 1.059340 0.685033 0.130 Uiso 1 1 calc R U . . .
C55 C 0.8963(3) 0.8571(3) 0.64106(17) 0.0584(16) Uani 1 1 d . . . . .
H55A H 0.887598 0.835567 0.617794 0.070 Uiso 1 1 calc R U . . .
H55B H 0.935415 0.874972 0.643002 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8547(3) 0.7686(2) 0.66992(17) 0.0555(16) Uani 1 1 d . . . . .
C57 C 0.8968(3) 0.8132(3) 0.67170(17) 0.0546(16) Uani 1 1 d . . . . .
C58 C 0.9382(3) 0.8180(3) 0.70287(19) 0.0652(18) Uani 1 1 d . . . . .
H58 H 0.967213 0.847870 0.704180 0.078 Uiso 1 1 calc R U . . .
C59 C 0.9385(3) 0.7797(3) 0.73289(19) 0.0672(19) Uani 1 1 d . . . . .
C60 C 0.8946(3) 0.7375(3) 0.72981(18) 0.0648(18) Uani 1 1 d . . . . .
H60 H 0.893653 0.711400 0.749531 0.078 Uiso 1 1 calc R U . . .
C61 C 0.8524(3) 0.7318(2) 0.69963(17) 0.0554(16) Uani 1 1 d . . . . .
C62 C 0.9848(4) 0.7811(3) 0.7672(2) 0.082(2) Uani 1 1 d . . . . .
C63 C 1.0261(4) 0.8337(3) 0.7679(2) 0.094(3) Uani 1 1 d . . . . .
H63A H 1.048216 0.829568 0.748262 0.141 Uiso 1 1 calc R U . . .
H63B H 1.052837 0.834566 0.791074 0.141 Uiso 1 1 calc R U . . .
H63C H 1.003649 0.870714 0.764762 0.141 Uiso 1 1 calc R U . . .
C64 C 0.9541(5) 0.7851(4) 0.8005(2) 0.110(3) Uani 1 1 d . . . . .
H64A H 0.927066 0.818732 0.797463 0.165 Uiso 1 1 calc R U . . .
H64B H 0.983261 0.790878 0.822354 0.165 Uiso 1 1 calc R U . . .
H64C H 0.932705 0.748204 0.802584 0.165 Uiso 1 1 calc R U . . .
C65 C 1.0207(4) 0.7234(3) 0.7697(2) 0.102(3) Uani 1 1 d . . . . .
H65A H 0.995090 0.689120 0.770387 0.153 Uiso 1 1 calc R U . . .
H65B H 1.050359 0.724060 0.791620 0.153 Uiso 1 1 calc R U . . .
H65C H 1.039638 0.720212 0.748504 0.153 Uiso 1 1 calc R U . . .
C66 C 0.8022(3) 0.6885(3) 0.69903(17) 0.0587(16) Uani 1 1 d . . . . .
H66A H 0.781220 0.698476 0.718865 0.070 Uiso 1 1 calc R U . . .
H66B H 0.774683 0.692886 0.675947 0.070 Uiso 1 1 calc R U . . .
C67 C 0.8225(3) 0.5889(3) 0.67280(17) 0.0564(16) Uani 1 1 d . . . . .
C68 C 0.8225(3) 0.6255(3) 0.70307(17) 0.0572(16) Uani 1 1 d . . . . .
C69 C 0.8413(3) 0.6014(3) 0.73702(18) 0.0632(17) Uani 1 1 d . . . . .
H69 H 0.839733 0.625299 0.757608 0.076 Uiso 1 1 calc R U . . .
C70 C 0.8627(3) 0.5432(3) 0.74232(18) 0.0665(18) Uani 1 1 d . . . . .
C71 C 0.8641(3) 0.5107(3) 0.71155(19) 0.0653(18) Uani 1 1 d . . . . .
H71 H 0.879328 0.471534 0.714327 0.078 Uiso 1 1 calc R U . . .
C72 C 0.8448(3) 0.5313(2) 0.67670(18) 0.0594(17) Uani 1 1 d . . . . .
C73 C 0.8799(3) 0.5175(3) 0.7801(2) 0.085(2) Uani 1 1 d D U . . .
C74 C 0.9378(7) 0.4828(9) 0.7860(7) 0.086(5) Uani 0.60(3) 1 d D U P A 1
H74A H 0.946111 0.467663 0.810821 0.128 Uiso 0.60(3) 1 calc R U P A 1
H74B H 0.934780 0.449458 0.769069 0.128 Uiso 0.60(3) 1 calc R U P A 1
H74C H 0.969236 0.509353 0.781978 0.128 Uiso 0.60(3) 1 calc R U P A 1
C75 C 0.8792(13) 0.5612(9) 0.8115(4) 0.119(6) Uani 0.60(3) 1 d D U P A 1
H75A H 0.890964 0.540387 0.834502 0.178 Uiso 0.60(3) 1 calc R U P A 1
H75B H 0.906349 0.593899 0.809818 0.178 Uiso 0.60(3) 1 calc R U P A 1
H75C H 0.839971 0.577246 0.810169 0.178 Uiso 0.60(3) 1 calc R U P A 1
C76 C 0.8291(8) 0.4732(11) 0.7846(6) 0.103(5) Uani 0.60(3) 1 d D U P A 1
H76A H 0.837449 0.454851 0.808575 0.155 Uiso 0.60(3) 1 calc R U P A 1
H76B H 0.792417 0.495138 0.781932 0.155 Uiso 0.60(3) 1 calc R U P A 1
H76C H 0.826041 0.442189 0.766076 0.155 Uiso 0.60(3) 1 calc R U P A 1
C74X C 0.9257(11) 0.4680(12) 0.7779(10) 0.072(7) Uani 0.40(3) 1 d D U P A 2
H74D H 0.957380 0.484252 0.767005 0.108 Uiso 0.40(3) 1 calc R U P A 2
H74E H 0.941282 0.453405 0.802234 0.108 Uiso 0.40(3) 1 calc R U P A 2
H74F H 0.907249 0.435044 0.763069 0.108 Uiso 0.40(3) 1 calc R U P A 2
C75X C 0.9150(18) 0.5682(8) 0.8026(8) 0.115(9) Uani 0.40(3) 1 d D U P A 2
H75D H 0.947815 0.579770 0.791162 0.172 Uiso 0.40(3) 1 calc R U P A 2
H75E H 0.889624 0.602654 0.803504 0.172 Uiso 0.40(3) 1 calc R U P A 2
H75F H 0.929473 0.554033 0.827132 0.172 Uiso 0.40(3) 1 calc R U P A 2
C76X C 0.8286(12) 0.4979(16) 0.7965(10) 0.109(7) Uani 0.40(3) 1 d D U P A 2
H76D H 0.842399 0.481827 0.820734 0.163 Uiso 0.40(3) 1 calc R U P A 2
H76E H 0.803135 0.532002 0.798172 0.163 Uiso 0.40(3) 1 calc R U P A 2
H76F H 0.806946 0.467093 0.781329 0.163 Uiso 0.40(3) 1 calc R U P A 2
C77 C 0.8442(3) 0.4906(3) 0.64478(18) 0.0622(17) Uani 1 1 d . . . . .
H77A H 0.879588 0.465675 0.648439 0.075 Uiso 1 1 calc R U . . .
H77B H 0.843117 0.514294 0.622509 0.075 Uiso 1 1 calc R U . . .
C78 C 0.7361(3) 0.4706(2) 0.62396(16) 0.0555(16) Uani 1 1 d . . . . .
C79 C 0.7904(3) 0.4515(2) 0.64136(17) 0.0529(15) Uani 1 1 d . . . . .
C80 C 0.7944(3) 0.3958(3) 0.65892(17) 0.0592(16) Uani 1 1 d . . . . .
H80 H 0.831419 0.381170 0.669868 0.071 Uiso 1 1 calc R U . . .
C81 C 0.7451(3) 0.3619(2) 0.66052(17) 0.0567(16) Uani 1 1 d . . . . .
C82 C 0.6922(3) 0.3831(3) 0.64283(18) 0.0607(17) Uani 1 1 d . . . . .
H82 H 0.658523 0.359902 0.643559 0.073 Uiso 1 1 calc R U . . .
C83 C 0.6857(3) 0.4367(3) 0.62398(17) 0.0566(16) Uani 1 1 d . . . . .
C84 C 0.7486(3) 0.3056(3) 0.68337(19) 0.0662(19) Uani 1 1 d . . . . .
C85 C 0.7161(3) 0.2535(3) 0.66173(19) 0.074(2) Uani 1 1 d . . . . .
H85A H 0.675075 0.263964 0.654355 0.112 Uiso 1 1 calc R U . . .
H85B H 0.719453 0.217808 0.676873 0.112 Uiso 1 1 calc R U . . .
H85C H 0.733274 0.245818 0.640261 0.112 Uiso 1 1 calc R U . . .
C86 C 0.8117(3) 0.2856(3) 0.6979(2) 0.081(2) Uani 1 1 d . . . . .
H86A H 0.832077 0.279158 0.677633 0.121 Uiso 1 1 calc R U . . .
H86B H 0.811264 0.248530 0.711516 0.121 Uiso 1 1 calc R U . . .
H86C H 0.831787 0.316519 0.713772 0.121 Uiso 1 1 calc R U . . .
C87 C 0.7192(4) 0.3195(3) 0.7156(2) 0.080(2) Uani 1 1 d . . . . .
H87A H 0.738365 0.353618 0.728810 0.120 Uiso 1 1 calc R U . . .
H87B H 0.722172 0.284839 0.731590 0.120 Uiso 1 1 calc R U . . .
H87C H 0.678177 0.328822 0.706909 0.120 Uiso 1 1 calc R U . . .
C88 C 0.6268(3) 0.4574(3) 0.60510(19) 0.0664(19) Uani 1 1 d . . . . .
H88A H 0.630124 0.498823 0.596836 0.080 Uiso 1 1 calc R U . . .
H88B H 0.614412 0.432367 0.583460 0.080 Uiso 1 1 calc R U . . .
O9 O 0.8287(2) 0.50851(17) 0.52342(12) 0.0658(12) Uani 1 1 d . . . . .
O10 O 0.9050(2) 0.59540(17) 0.54907(12) 0.0620(11) Uani 1 1 d . . . . .
O11 O 0.9214(2) 0.73308(17) 0.54634(12) 0.0612(11) Uani 1 1 d . . . . .
O12 O 0.86885(19) 0.83282(17) 0.51867(12) 0.0613(11) Uani 1 1 d . . . . .
O13 O 0.69826(19) 0.86399(17) 0.49785(11) 0.0586(11) Uani 1 1 d . . . . .
O14 O 0.6737(2) 0.77338(17) 0.45081(12) 0.0663(12) Uani 1 1 d . . . . .
O15 O 0.6572(2) 0.61911(17) 0.44956(12) 0.0682(12) Uani 1 1 d . . . . .
O16 O 0.6537(2) 0.52608(17) 0.49539(12) 0.0666(12) Uani 1 1 d . . . . .
C89 C 0.8396(3) 0.4542(3) 0.53946(18) 0.0629(18) Uani 1 1 d . . . . .
C90 C 0.7927(3) 0.4194(3) 0.54610(17) 0.0617(17) Uani 1 1 d . . . . .
C91 C 0.8058(4) 0.3636(3) 0.56050(17) 0.0665(19) Uani 1 1 d . . . . .
H91 H 0.775089 0.339972 0.566251 0.080 Uiso 1 1 calc R U . . .
C92 C 0.8620(4) 0.3402(3) 0.56706(18) 0.069(2) Uani 1 1 d . . . . .
C93 C 0.9068(4) 0.3775(3) 0.56135(18) 0.0691(19) Uani 1 1 d . . . . .
H93 H 0.945582 0.363409 0.567026 0.083 Uiso 1 1 calc R U . . .
C94 C 0.8969(3) 0.4346(3) 0.54767(18) 0.0629(18) Uani 1 1 d . . . . .
C95 C 0.8760(4) 0.2765(3) 0.5804(2) 0.083(2) Uani 1 1 d . . . . .
C96 C 0.8208(5) 0.2446(4) 0.5865(4) 0.151(5) Uani 1 1 d . . . . .
H96A H 0.827910 0.201630 0.588258 0.227 Uiso 1 1 calc R U . . .
H96B H 0.789246 0.252737 0.566212 0.227 Uiso 1 1 calc R U . . .
H96C H 0.809759 0.258874 0.608924 0.227 Uiso 1 1 calc R U . . .
C97 C 0.8987(7) 0.2427(4) 0.5522(3) 0.188(7) Uani 1 1 d . . . . .
H97A H 0.937456 0.257532 0.550310 0.283 Uiso 1 1 calc R U . . .
H97B H 0.872620 0.247820 0.528973 0.283 Uiso 1 1 calc R U . . .
H97C H 0.901184 0.200437 0.558600 0.283 Uiso 1 1 calc R U . . .
C98 C 0.9148(6) 0.2765(4) 0.6151(3) 0.169(6) Uani 1 1 d . . . . .
H98A H 0.913915 0.237403 0.626435 0.253 Uiso 1 1 calc R U . . .
H98B H 0.902217 0.306934 0.630679 0.253 Uiso 1 1 calc R U . . .
H98C H 0.954388 0.285289 0.611535 0.253 Uiso 1 1 calc R U . . .
C99 C 0.9471(3) 0.4759(3) 0.5451(2) 0.072(2) Uani 1 1 d . . . . .
H99A H 0.981756 0.452082 0.542708 0.087 Uiso 1 1 calc R U . . .
H99B H 0.937114 0.501144 0.523388 0.087 Uiso 1 1 calc R U . . .
C100 C 0.9377(3) 0.5716(3) 0.57938(19) 0.0618(17) Uani 1 1 d . . . . .
C101 C 0.9608(3) 0.5149(3) 0.5782(2) 0.0656(18) Uani 1 1 d . . . . .
C102 C 0.9953(3) 0.4928(3) 0.6092(2) 0.073(2) Uani 1 1 d . . . . .
H102 H 1.012140 0.454469 0.608270 0.087 Uiso 1 1 calc R U . . .
C103 C 1.0065(3) 0.5242(3) 0.6417(2) 0.0714(19) Uani 1 1 d . . . . .
C104 C 0.9822(3) 0.5805(3) 0.6420(2) 0.0680(19) Uani 1 1 d . . . . .
H104 H 0.988781 0.602628 0.663788 0.082 Uiso 1 1 calc R U . . .
C105 C 0.9482(3) 0.6059(3) 0.61121(19) 0.0616(17) Uani 1 1 d . . . . .
C106 C 1.0456(3) 0.5000(3) 0.6763(2) 0.075(2) Uani 1 1 d . . . . .
C107 C 1.0664(4) 0.4375(3) 0.6713(3) 0.106(3) Uani 1 1 d . . . . .
H10D H 1.092275 0.424589 0.693399 0.158 Uiso 1 1 calc R U . . .
H10E H 1.087499 0.436591 0.651082 0.158 Uiso 1 1 calc R U . . .
H10F H 1.032959 0.410609 0.666321 0.158 Uiso 1 1 calc R U . . .
C108 C 1.0982(4) 0.5408(4) 0.6853(3) 0.102(3) Uani 1 1 d . . . . .
H10G H 1.085370 0.580666 0.690870 0.154 Uiso 1 1 calc R U . . .
H10H H 1.118161 0.542890 0.664584 0.154 Uiso 1 1 calc R U . . .
H10I H 1.124801 0.525052 0.706261 0.154 Uiso 1 1 calc R U . . .
C109 C 1.0115(4) 0.4988(4) 0.7071(2) 0.111(3) Uani 1 1 d . . . . .
H10J H 0.979836 0.469934 0.701689 0.166 Uiso 1 1 calc R U . . .
H10K H 0.995434 0.538408 0.709971 0.166 Uiso 1 1 calc R U . . .
H10L H 1.037363 0.487420 0.729496 0.166 Uiso 1 1 calc R U . . .
C110 C 0.9262(3) 0.6685(2) 0.61227(18) 0.0591(17) Uani 1 1 d . . . . .
H11C H 0.914794 0.675727 0.635989 0.071 Uiso 1 1 calc R U . . .
H11D H 0.891140 0.673276 0.593441 0.071 Uiso 1 1 calc R U . . .
C111 C 0.9652(3) 0.7462(2) 0.57420(18) 0.0546(16) Uani 1 1 d . . . . .
C112 C 0.9712(3) 0.7146(3) 0.60628(18) 0.0569(16) Uani 1 1 d . . . . .
C113 C 1.0180(3) 0.7263(3) 0.63287(19) 0.0641(18) Uani 1 1 d . . . . .
H113 H 1.020984 0.705891 0.655224 0.077 Uiso 1 1 calc R U . . .
C114 C 1.0615(3) 0.7667(3) 0.6286(2) 0.0696(19) Uani 1 1 d . . . . .
C115 C 1.0528(3) 0.7992(3) 0.5970(2) 0.0653(18) Uani 1 1 d . . . . .
H115 H 1.080623 0.828610 0.593866 0.078 Uiso 1 1 calc R U . . .
C116 C 1.0054(3) 0.7910(3) 0.56945(19) 0.0601(17) Uani 1 1 d . . . . .
C117 C 1.1159(4) 0.7767(3) 0.6575(2) 0.084(2) Uani 1 1 d D U . . .
C118 C 1.1178(7) 0.7356(6) 0.6902(3) 0.107(4) Uani 0.711(10) 1 d D U P B 1
H11E H 1.082102 0.740400 0.700115 0.160 Uiso 0.711(10) 1 calc R U P B 1
H11F H 1.121269 0.694192 0.682754 0.160 Uiso 0.711(10) 1 calc R U P B 1
H11G H 1.151367 0.745947 0.708717 0.160 Uiso 0.711(10) 1 calc R U P B 1
C119 C 1.1691(5) 0.7718(6) 0.6409(3) 0.094(3) Uani 0.711(10) 1 d D U P B 1
H11H H 1.165798 0.798751 0.620153 0.141 Uiso 0.711(10) 1 calc R U P B 1
H11I H 1.203323 0.782571 0.658751 0.141 Uiso 0.711(10) 1 calc R U P B 1
H11J H 1.173224 0.730816 0.632788 0.141 Uiso 0.711(10) 1 calc R U P B 1
C120 C 1.1131(6) 0.8417(5) 0.6720(3) 0.100(4) Uani 0.711(10) 1 d D U P B 1
H12A H 1.078460 0.846181 0.683097 0.150 Uiso 0.711(10) 1 calc R U P B 1
H12B H 1.147856 0.849754 0.690075 0.150 Uiso 0.711(10) 1 calc R U P B 1
H12C H 1.111144 0.869868 0.651981 0.150 Uiso 0.711(10) 1 calc R U P B 1
C18X C 1.1451(12) 0.7146(8) 0.6656(9) 0.092(7) Uani 0.289(10) 1 d D U P B 2
H18A H 1.117821 0.687502 0.674382 0.138 Uiso 0.289(10) 1 calc R U P B 2
H18B H 1.155603 0.698385 0.643496 0.138 Uiso 0.289(10) 1 calc R U P B 2
H18C H 1.180062 0.718806 0.684070 0.138 Uiso 0.289(10) 1 calc R U P B 2
C19X C 1.1585(11) 0.8170(11) 0.6442(8) 0.092(7) Uani 0.289(10) 1 d D U P B 2
H19D H 1.168365 0.800724 0.621863 0.138 Uiso 0.289(10) 1 calc R U P B 2
H19E H 1.141260 0.856533 0.639367 0.138 Uiso 0.289(10) 1 calc R U P B 2
H19F H 1.193773 0.820055 0.662512 0.138 Uiso 0.289(10) 1 calc R U P B 2
C20X C 1.0968(12) 0.7967(13) 0.6920(6) 0.099(7) Uani 0.289(10) 1 d D U P B 2
H20D H 1.069139 0.767876 0.698677 0.149 Uiso 0.289(10) 1 calc R U P B 2
H20E H 1.130755 0.799287 0.711366 0.149 Uiso 0.289(10) 1 calc R U P B 2
H20F H 1.078242 0.835764 0.688221 0.149 Uiso 0.289(10) 1 calc R U P B 2
C121 C 0.9942(3) 0.8297(3) 0.53582(18) 0.0610(17) Uani 1 1 d . . . . .
H12D H 0.973828 0.805993 0.515243 0.073 Uiso 1 1 calc R U . . .
H12E H 1.031795 0.842860 0.529901 0.073 Uiso 1 1 calc R U . . .
C122 C 0.8974(3) 0.8829(3) 0.53342(17) 0.0585(17) Uani 1 1 d . . . . .
C123 C 0.9577(3) 0.8840(3) 0.54122(18) 0.0605(17) Uani 1 1 d . . . . .
C124 C 0.9847(3) 0.9366(3) 0.55451(17) 0.0598(17) Uani 1 1 d . . . . .
H124 H 1.025909 0.938683 0.558952 0.072 Uiso 1 1 calc R U . . .
C125 C 0.9530(3) 0.9865(3) 0.56150(17) 0.0615(17) Uani 1 1 d . . . . .
C126 C 0.8926(3) 0.9817(3) 0.55460(16) 0.0573(16) Uani 1 1 d . . . . .
H126 H 0.870217 1.014774 0.559879 0.069 Uiso 1 1 calc R U . . .
C127 C 0.8639(3) 0.9310(2) 0.54042(16) 0.0562(16) Uani 1 1 d . . . . .
C128 C 0.9827(3) 1.0450(3) 0.5746(2) 0.0709(19) Uani 1 1 d . . . . .
C129 C 1.0494(4) 1.0381(4) 0.5855(3) 0.126(4) Uani 1 1 d . . . . .
H12F H 1.058274 1.007671 0.604273 0.188 Uiso 1 1 calc R U . . .
H12G H 1.066505 1.076100 0.594659 0.188 Uiso 1 1 calc R U . . .
H12H H 1.065747 1.026142 0.564313 0.188 Uiso 1 1 calc R U . . .
C130 C 0.9718(5) 1.0902(3) 0.5437(2) 0.110(3) Uani 1 1 d . . . . .
H13A H 0.986780 1.074454 0.522901 0.165 Uiso 1 1 calc R U . . .
H13B H 0.991639 1.127552 0.551578 0.165 Uiso 1 1 calc R U . . .
H13C H 0.929988 1.097470 0.536881 0.165 Uiso 1 1 calc R U . . .
C131 C 0.9588(5) 1.0697(4) 0.6061(3) 0.122(4) Uani 1 1 d . . . . .
H13D H 0.917274 1.077936 0.598679 0.184 Uiso 1 1 calc R U . . .
H13E H 0.979222 1.106625 0.614338 0.184 Uiso 1 1 calc R U . . .
H13F H 0.964386 1.040671 0.625825 0.184 Uiso 1 1 calc R U . . .
C132 C 0.7990(3) 0.9270(3) 0.53338(17) 0.0605(17) Uani 1 1 d . . . . .
H13G H 0.787900 0.886344 0.539690 0.073 Uiso 1 1 calc R U . . .
H13H H 0.783922 0.954934 0.549819 0.073 Uiso 1 1 calc R U . . .
C133 C 0.7202(3) 0.9092(2) 0.47917(17) 0.0566(16) Uani 1 1 d . . . . .
C134 C 0.7694(3) 0.9401(2) 0.49563(17) 0.0542(16) Uani 1 1 d . . . . .
C135 C 0.7873(3) 0.9872(2) 0.47653(18) 0.0613(17) Uani 1 1 d . . . . .
H135 H 0.820672 1.008830 0.487534 0.074 Uiso 1 1 calc R U . . .
C136 C 0.7598(3) 1.0048(3) 0.44234(17) 0.0610(17) Uani 1 1 d . . . . .
C137 C 0.7122(3) 0.9713(3) 0.42705(19) 0.0646(18) Uani 1 1 d . . . . .
H137 H 0.692296 0.981803 0.403652 0.078 Uiso 1 1 calc R U . . .
C138 C 0.6920(3) 0.9229(3) 0.44431(18) 0.0576(16) Uani 1 1 d . . . . .
C139 C 0.7790(3) 1.0587(3) 0.42291(19) 0.0682(19) Uani 1 1 d . . . . .
C140 C 0.8308(4) 1.0909(3) 0.4453(2) 0.089(2) Uani 1 1 d . . . . .
H14A H 0.821129 1.102643 0.468539 0.133 Uiso 1 1 calc R U . . .
H14B H 0.840026 1.126321 0.432257 0.133 Uiso 1 1 calc R U . . .
H14C H 0.864445 1.064184 0.449319 0.133 Uiso 1 1 calc R U . . .
C141 C 0.7949(3) 1.0390(3) 0.3871(2) 0.079(2) Uani 1 1 d . . . . .
H14D H 0.826469 1.009833 0.391653 0.119 Uiso 1 1 calc R U . . .
H14E H 0.807585 1.073603 0.374647 0.119 Uiso 1 1 calc R U . . .
H14F H 0.760943 1.021007 0.371912 0.119 Uiso 1 1 calc R U . . .
C142 C 0.7276(4) 1.1032(3) 0.4159(2) 0.086(2) Uani 1 1 d . . . . .
H14G H 0.694163 1.084326 0.400716 0.129 Uiso 1 1 calc R U . . .
H14H H 0.739052 1.138544 0.403662 0.129 Uiso 1 1 calc R U . . .
H14I H 0.717020 1.114928 0.438980 0.129 Uiso 1 1 calc R U . . .
C143 C 0.6407(3) 0.8874(3) 0.42447(18) 0.0658(18) Uani 1 1 d . . . . .
H14J H 0.619825 0.868861 0.442300 0.079 Uiso 1 1 calc R U . . .
H14K H 0.613431 0.914683 0.409291 0.079 Uiso 1 1 calc R U . . .
C144 C 0.6805(3) 0.7861(3) 0.41676(18) 0.0608(17) Uani 1 1 d . . . . .
C145 C 0.6594(3) 0.8398(3) 0.40109(18) 0.0583(17) Uani 1 1 d . . . . .
C146 C 0.6610(3) 0.8486(3) 0.36491(19) 0.0688(19) Uani 1 1 d . . . . .
H146 H 0.646385 0.884694 0.353784 0.083 Uiso 1 1 calc R U . . .
C147 C 0.6832(3) 0.8064(3) 0.3445(2) 0.072(2) Uani 1 1 d . . . . .
C148 C 0.7082(3) 0.7553(3) 0.36185(19) 0.0672(18) Uani 1 1 d . . . . .
H148 H 0.726307 0.727359 0.348521 0.081 Uiso 1 1 calc R U . . .
C149 C 0.7074(3) 0.7444(3) 0.39780(19) 0.0619(17) Uani 1 1 d . . . . .
C150 C 0.6811(4) 0.8178(3) 0.3039(2) 0.083(2) Uani 1 1 d . . . . .
C151 C 0.7216(5) 0.8687(4) 0.2989(3) 0.112(3) Uani 1 1 d . . . . .
H15A H 0.712312 0.903418 0.312567 0.168 Uiso 1 1 calc R U . . .
H15B H 0.716825 0.878871 0.273271 0.168 Uiso 1 1 calc R U . . .
H15C H 0.761914 0.856657 0.307759 0.168 Uiso 1 1 calc R U . . .
C152 C 0.6980(5) 0.7638(4) 0.2849(2) 0.107(3) Uani 1 1 d . . . . .
H15D H 0.738338 0.753244 0.294783 0.161 Uiso 1 1 calc R U . . .
H15E H 0.694287 0.772288 0.259063 0.161 Uiso 1 1 calc R U . . .
H15F H 0.672461 0.730640 0.288416 0.161 Uiso 1 1 calc R U . . .
C153 C 0.6199(5) 0.8348(4) 0.2855(2) 0.113(3) Uani 1 1 d . . . . .
H15G H 0.592484 0.804298 0.290447 0.169 Uiso 1 1 calc R U . . .
H15H H 0.618586 0.837899 0.259446 0.169 Uiso 1 1 calc R U . . .
H15I H 0.609430 0.873177 0.294915 0.169 Uiso 1 1 calc R U . . .
C154 C 0.7377(3) 0.6896(3) 0.41755(19) 0.0672(18) Uani 1 1 d . . . . .
H15J H 0.779466 0.690440 0.415893 0.081 Uiso 1 1 calc R U . . .
H15K H 0.734659 0.691665 0.443406 0.081 Uiso 1 1 calc R U . . .
C155 C 0.6715(3) 0.6002(3) 0.41803(19) 0.0628(18) Uani 1 1 d . . . . .
C156 C 0.7118(3) 0.6321(3) 0.40210(19) 0.0629(18) Uani 1 1 d . . . . .
C157 C 0.7267(3) 0.6097(3) 0.3707(2) 0.073(2) Uani 1 1 d . . . . .
H157 H 0.755516 0.630121 0.360597 0.088 Uiso 1 1 calc R U . . .
C158 C 0.7019(3) 0.5589(3) 0.3532(2) 0.074(2) Uani 1 1 d . . . . .
C159 C 0.6604(4) 0.5302(3) 0.3690(2) 0.077(2) Uani 1 1 d . . . . .
H159 H 0.641268 0.496555 0.357008 0.092 Uiso 1 1 calc R U . . .
C160 C 0.6453(3) 0.5482(3) 0.4015(2) 0.0692(19) Uani 1 1 d . . . . .
C161 C 0.7185(4) 0.5372(4) 0.3181(2) 0.087(2) Uani 1 1 d . . . . .
C162 C 0.7686(5) 0.5700(4) 0.3072(3) 0.129(4) Uani 1 1 d . . . . .
H16A H 0.757839 0.611723 0.302381 0.193 Uiso 1 1 calc R U . . .
H16B H 0.778441 0.551876 0.285428 0.193 Uiso 1 1 calc R U . . .
H16C H 0.802302 0.567875 0.326826 0.193 Uiso 1 1 calc R U . . .
C163 C 0.6674(4) 0.5475(4) 0.2878(2) 0.101(3) Uani 1 1 d . . . . .
H16D H 0.634545 0.523010 0.291933 0.151 Uiso 1 1 calc R U . . .
H16E H 0.678261 0.536562 0.264745 0.151 Uiso 1 1 calc R U . . .
H16F H 0.656351 0.589548 0.287324 0.151 Uiso 1 1 calc R U . . .
C164 C 0.7339(4) 0.4712(4) 0.3209(3) 0.112(3) Uani 1 1 d . . . . .
H16G H 0.763226 0.464341 0.342533 0.167 Uiso 1 1 calc R U . . .
H16H H 0.749424 0.459003 0.299474 0.167 Uiso 1 1 calc R U . . .
H16I H 0.699023 0.448011 0.322405 0.167 Uiso 1 1 calc R U . . .
C165 C 0.6051(3) 0.5112(3) 0.4196(2) 0.075(2) Uani 1 1 d . . . . .
H16J H 0.575690 0.491550 0.401228 0.089 Uiso 1 1 calc R U . . .
H16K H 0.584711 0.536827 0.434723 0.089 Uiso 1 1 calc R U . . .
C166 C 0.6662(3) 0.4751(3) 0.4783(2) 0.0673(19) Uani 1 1 d . . . . .
C167 C 0.6412(3) 0.4642(3) 0.4433(2) 0.076(2) Uani 1 1 d . . . . .
C168 C 0.6551(4) 0.4114(3) 0.4267(2) 0.089(3) Uani 1 1 d . . . . .
H168 H 0.637992 0.404123 0.402258 0.107 Uiso 1 1 calc R U . . .
C169 C 0.6933(4) 0.3695(3) 0.4449(2) 0.081(2) Uani 1 1 d . . . . .
C170 C 0.7164(3) 0.3823(3) 0.4804(2) 0.074(2) Uani 1 1 d . . . . .
H170 H 0.742328 0.354390 0.493598 0.089 Uiso 1 1 calc R U . . .
C171 C 0.7038(3) 0.4341(3) 0.49783(18) 0.0652(18) Uani 1 1 d . . . . .
C172 C 0.7065(4) 0.3100(3) 0.4276(2) 0.086(2) Uani 1 1 d . . . . .
C173 C 0.6978(4) 0.3142(3) 0.3869(2) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.656821 0.322463 0.377225 0.135 Uiso 1 1 calc R U . . .
H17B H 0.708997 0.276547 0.376999 0.135 Uiso 1 1 calc R U . . .
H17C H 0.721854 0.346431 0.380014 0.135 Uiso 1 1 calc R U . . .
C174 C 0.7698(5) 0.2923(4) 0.4408(3) 0.142(5) Uani 1 1 d . . . . .
H17D H 0.777809 0.254679 0.429432 0.213 Uiso 1 1 calc R U . . .
H17E H 0.776729 0.287390 0.467050 0.213 Uiso 1 1 calc R U . . .
H17F H 0.795418 0.323349 0.434272 0.213 Uiso 1 1 calc R U . . .
C175 C 0.6668(5) 0.2635(3) 0.4387(2) 0.109(3) Uani 1 1 d . . . . .
H17G H 0.626406 0.276965 0.432310 0.164 Uiso 1 1 calc R U . . .
H17H H 0.676558 0.257285 0.464835 0.164 Uiso 1 1 calc R U . . .
H17I H 0.671527 0.226148 0.426186 0.164 Uiso 1 1 calc R U . . .
C176 C 0.7320(3) 0.4428(3) 0.53691(18) 0.0632(18) Uani 1 1 d . . . . .
H17J H 0.732413 0.485782 0.542558 0.076 Uiso 1 1 calc R U . . .
H17K H 0.707907 0.422738 0.552446 0.076 Uiso 1 1 calc R U . . .
N1 N 0.4554(8) 0.8243(7) 0.5677(5) 0.126(6) Uani 0.475(8) 1 d D U P C 1
C177 C 0.4539(10) 0.8731(8) 0.5799(5) 0.111(6) Uani 0.475(8) 1 d D U P C 1
C178 C 0.4559(9) 0.9273(7) 0.5968(4) 0.107(7) Uani 0.475(8) 1 d D U P C 1
H17L H 0.433965 0.925298 0.616631 0.160 Uiso 0.475(8) 1 calc R U P C 1
H17M H 0.438813 0.957719 0.579451 0.160 Uiso 0.475(8) 1 calc R U P C 1
H17N H 0.496391 0.937690 0.606401 0.160 Uiso 0.475(8) 1 calc R U P C 1
N1X N 0.5663(10) 0.8816(10) 0.5365(5) 0.223(13) Uani 0.525(8) 1 d D U P C 2
C77X C 0.5747(11) 0.9259(11) 0.5191(5) 0.204(12) Uani 0.525(8) 1 d D U P C 2
C78X C 0.5780(14) 0.9856(11) 0.5057(6) 0.216(13) Uani 0.525(8) 1 d D U P C 2
H78A H 0.539849 1.004658 0.503513 0.324 Uiso 0.525(8) 1 calc R U P C 2
H78B H 0.589600 0.984347 0.481944 0.324 Uiso 0.525(8) 1 calc R U P C 2
H78C H 0.606628 1.008324 0.522466 0.324 Uiso 0.525(8) 1 calc R U P C 2
N2 N 0.4563(8) 0.6273(8) 0.5297(7) 0.313(8) Uani 1 1 d D U . . .
C179 C 0.5008(7) 0.5943(7) 0.5387(5) 0.206(6) Uani 1 1 d D U . . .
C180 C 0.5395(4) 0.5341(4) 0.5366(3) 0.122(3) Uani 1 1 d D U . . .
H18D H 0.523542 0.511733 0.514706 0.183 Uiso 1 1 calc R U . . .
H18E H 0.538249 0.509294 0.557846 0.183 Uiso 1 1 calc R U . . .
H18F H 0.579776 0.545154 0.535940 0.183 Uiso 1 1 calc R U . . .
N3 N 0.8807(6) 0.7962(6) 0.3841(4) 0.223(6) Uani 1 1 d D U . . .
C181 C 0.8537(5) 0.8233(5) 0.4016(3) 0.124(4) Uani 1 1 d D U . . .
C182 C 0.8231(4) 0.8542(3) 0.4238(2) 0.090(2) Uani 1 1 d D U . . .
H18G H 0.786956 0.833060 0.425261 0.136 Uiso 1 1 calc R U . . .
H18H H 0.813907 0.894137 0.413962 0.136 Uiso 1 1 calc R U . . .
H18I H 0.846664 0.857469 0.448010 0.136 Uiso 1 1 calc R U . . .
N4 N 0.8720(5) 0.5457(6) 0.4052(3) 0.180(5) Uani 1 1 d D U . . .
C183 C 0.8371(5) 0.5165(6) 0.4179(3) 0.132(4) Uani 1 1 d D U . . .
C184 C 0.7936(4) 0.4898(4) 0.4331(2) 0.106(3) Uani 1 1 d D U . . .
H18J H 0.765327 0.519959 0.437302 0.159 Uiso 1 1 calc R U . . .
H18K H 0.810747 0.471270 0.456087 0.159 Uiso 1 1 calc R U . . .
H18L H 0.774129 0.459404 0.416612 0.159 Uiso 1 1 calc R U . . .
N5 N 0.8257(10) 0.8257(10) 0.7741(5) 0.326(10) Uani 1 1 d D U . . .
C185 C 0.8030(11) 0.8513(12) 0.7452(5) 0.302(10) Uani 1 1 d D U . . .
C186 C 0.7677(4) 0.8595(4) 0.7107(3) 0.106(3) Uani 1 1 d D U . . .
H18M H 0.751671 0.821151 0.701473 0.160 Uiso 1 1 calc R U . . .
H18N H 0.791319 0.876151 0.694059 0.160 Uiso 1 1 calc R U . . .
H18P H 0.735956 0.886930 0.712794 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.769(5) . ?
Ti1 O1 1.812(4) . ?
Ti1 F2 1.895(4) . ?
Ti1 F3 2.013(3) . ?
Ti1 F1 2.014(5) . ?
Ti1 F4 2.028(4) . ?
Ti2 O3 1.785(5) . ?
Ti2 O4 1.831(4) . ?
Ti2 F6 1.892(4) . ?
Ti2 F5 1.938(4) . ?
Ti2 F7 2.033(4) . ?
Ti2 F3 2.033(3) . ?
Ti3 O6 1.763(4) . ?
Ti3 O5 1.778(4) . ?
Ti3 F9 1.927(3) . ?
Ti3 F7 1.961(4) . ?
Ti3 F8 2.002(3) . ?
Ti3 F10 2.003(3) . ?
Ti4 O8 1.779(4) . ?
Ti4 O7 1.791(5) . ?
Ti4 F11 1.919(4) . ?
Ti4 F4 1.949(4) . ?
Ti4 F8 2.002(3) . ?
Ti4 F12 2.038(4) . ?
Ti5 O9 1.788(4) . ?
Ti5 O10 1.807(5) . ?
Ti5 F13 1.829(4) . ?
Ti5 F14 1.963(3) . ?
Ti5 F15 2.009(4) . ?
Ti5 F11 2.021(4) . ?
Ti6 O12 1.786(4) . ?
Ti6 O11 1.793(5) . ?
Ti6 F16 1.829(4) . ?
Ti6 F14 1.973(3) . ?
Ti6 F17 1.981(4) . ?
Ti6 F9 2.027(3) . ?
Ti7 O14 1.777(5) . ?
Ti7 O13 1.818(4) . ?
Ti7 F18 1.856(4) . ?
Ti7 F17 1.969(4) . ?
Ti7 F10 2.009(3) . ?
Ti7 F19 2.054(3) . ?
Ti8 O15 1.795(5) . ?
Ti8 O16 1.838(4) . ?
Ti8 F20 1.857(4) . ?
Ti8 F15 1.950(4) . ?
Ti8 F19 2.025(3) . ?
Ti8 F12 2.051(4) . ?
F1 Na1 2.817(9) . ?
F2 Ca1 2.736(4) . ?
F3 Ca1 2.669(4) . ?
F6 Ca1 2.888(4) . ?
F7 Ca1 3.073(4) . ?
F8 Ca1 3.068(4) . ?
F10 Ca1 2.807(3) . ?
F12 Ca1 2.901(4) . ?
F18 Ca1 2.675(4) . ?
F19 Ca1 2.809(4) . ?
F20 Ca1 2.773(4) . ?
Ca1 Na2 2.863(9) . ?
Na1 O1 2.848(9) . ?
Na2 N2 2.34(2) . ?
Na2 N1 2.70(2) . ?
Na2 C179 2.88(2) . ?
O1 C1 1.389(7) . ?
O2 C12 1.352(8) . ?
O3 C23 1.343(7) . ?
O4 C34 1.376(7) . ?
O5 C45 1.383(7) . ?
O6 C56 1.359(7) . ?
O7 C67 1.373(7) . ?
O8 C78 1.375(6) . ?
C1 C6 1.382(9) . ?
C1 C2 1.394(9) . ?
C2 C3 1.395(9) . ?
C2 C88 1.501(9) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(10) . ?
C4 C7 1.542(10) . ?
C5 C6 1.402(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(10) . ?
C7 C10 1.483(11) . ?
C7 C9 1.521(10) . ?
C7 C8 1.568(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.399(9) . ?
C12 C17 1.401(9) . ?
C13 C14 1.388(9) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(9) . ?
C15 C18 1.520(9) . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 C22 1.526(9) . ?
C18 C19 1.523(10) . ?
C18 C20 1.535(9) . ?
C18 C21 1.541(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.386(9) . ?
C23 C28 1.393(9) . ?
C24 C25 1.386(9) . ?
C25 C26 1.397(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(9) . ?
C26 C29 1.544(10) . ?
C27 C28 1.386(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(9) . ?
C29 C32 1.531(9) . ?
C29 C30 1.533(10) . ?
C29 C31 1.559(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.510(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.389(9) . ?
C34 C39 1.399(9) . ?
C35 C36 1.392(9) . ?
C36 C37 1.386(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(10) . ?
C37 C40 1.557(9) . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 C44 1.506(9) . ?
C40 C43 1.526(11) . ?
C40 C42 1.547(10) . ?
C40 C41 1.550(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.485(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.394(9) . ?
C45 C46 1.424(8) . ?
C46 C47 1.390(8) . ?
C47 C48 1.384(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(8) . ?
C48 C51 1.531(8) . ?
C49 C50 1.396(8) . ?
C49 H49 0.9500 . ?
C50 C55 1.524(8) . ?
C51 C53 1.517(10) . ?
C51 C54 1.545(10) . ?
C51 C52 1.549(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.518(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.397(8) . ?
C56 C61 1.401(8) . ?
C57 C58 1.387(9) . ?
C58 C59 1.420(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(9) . ?
C59 C62 1.532(10) . ?
C60 C61 1.372(9) . ?
C60 H60 0.9500 . ?
C61 C66 1.523(9) . ?
C62 C63 1.524(10) . ?
C62 C65 1.541(11) . ?
C62 C64 1.553(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.493(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.395(8) . ?
C67 C68 1.406(8) . ?
C68 C69 1.387(9) . ?
C69 C70 1.401(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.375(9) . ?
C70 C73 1.523(10) . ?
C71 C72 1.389(9) . ?
C71 H71 0.9500 . ?
C72 C77 1.509(9) . ?
C73 C76X 1.512(15) . ?
C73 C75 1.539(14) . ?
C73 C74 1.544(13) . ?
C73 C74X 1.559(14) . ?
C73 C75X 1.562(17) . ?
C73 C76 1.584(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C74X H74D 0.9800 . ?
C74X H74E 0.9800 . ?
C74X H74F 0.9800 . ?
C75X H75D 0.9800 . ?
C75X H75E 0.9800 . ?
C75X H75F 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77 C79 1.522(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.389(9) . ?
C78 C83 1.404(9) . ?
C79 C80 1.412(8) . ?
C80 C81 1.392(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(9) . ?
C81 C84 1.525(8) . ?
C82 C83 1.393(8) . ?
C82 H82 0.9500 . ?
C83 C88 1.507(9) . ?
C84 C87 1.529(9) . ?
C84 C85 1.547(9) . ?
C84 C86 1.547(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O9 C89 1.367(7) . ?
O10 C100 1.364(8) . ?
O11 C111 1.362(7) . ?
O12 C122 1.375(7) . ?
O13 C133 1.386(7) . ?
O14 C144 1.350(7) . ?
O15 C155 1.358(8) . ?
O16 C166 1.372(7) . ?
C89 C94 1.392(9) . ?
C89 C90 1.406(9) . ?
C90 C91 1.379(8) . ?
C90 C176 1.497(9) . ?
C91 C92 1.397(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.388(10) . ?
C92 C95 1.535(9) . ?
C93 C94 1.388(8) . ?
C93 H93 0.9500 . ?
C94 C99 1.512(9) . ?
C95 C98 1.451(12) . ?
C95 C97 1.480(13) . ?
C95 C96 1.530(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C101 1.509(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.390(9) . ?
C100 C105 1.409(9) . ?
C101 C102 1.388(9) . ?
C102 C103 1.397(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(9) . ?
C103 C106 1.552(10) . ?
C104 C105 1.405(9) . ?
C104 H104 0.9500 . ?
C105 C110 1.502(8) . ?
C106 C107 1.510(10) . ?
C106 C109 1.519(11) . ?
C106 C108 1.524(11) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 C112 1.523(9) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.387(8) . ?
C111 C116 1.411(9) . ?
C112 C113 1.372(9) . ?
C113 C114 1.394(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(9) . ?
C114 C117 1.536(10) . ?
C115 C116 1.388(9) . ?
C115 H115 0.9500 . ?
C116 C121 1.520(9) . ?
C117 C119 1.496(13) . ?
C117 C19X 1.500(18) . ?
C117 C20X 1.515(15) . ?
C117 C118 1.534(11) . ?
C117 C18X 1.561(15) . ?
C117 C120 1.567(11) . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C18X H18A 0.9800 . ?
C18X H18B 0.9800 . ?
C18X H18C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C121 C123 1.526(9) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C127 1.388(9) . ?
C122 C123 1.390(9) . ?
C123 C124 1.392(8) . ?
C124 C125 1.395(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.395(9) . ?
C125 C128 1.529(9) . ?
C126 C127 1.382(8) . ?
C126 H126 0.9500 . ?
C127 C132 1.498(9) . ?
C128 C131 1.504(10) . ?
C128 C130 1.531(10) . ?
C128 C129 1.551(11) . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C134 1.495(9) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.393(9) . ?
C133 C138 1.394(8) . ?
C134 C135 1.386(8) . ?
C135 C136 1.391(9) . ?
C135 H135 0.9500 . ?
C136 C137 1.382(9) . ?
C136 C139 1.525(9) . ?
C137 C138 1.393(9) . ?
C137 H137 0.9500 . ?
C138 C143 1.522(9) . ?
C139 C140 1.529(10) . ?
C139 C141 1.529(10) . ?
C139 C142 1.551(10) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C145 1.499(9) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C144 C149 1.395(9) . ?
C144 C145 1.396(8) . ?
C145 C146 1.384(9) . ?
C146 C147 1.378(9) . ?
C146 H146 0.9500 . ?
C147 C148 1.398(9) . ?
C147 C150 1.541(10) . ?
C148 C149 1.379(9) . ?
C148 H148 0.9500 . ?
C149 C154 1.546(9) . ?
C150 C152 1.498(10) . ?
C150 C151 1.519(11) . ?
C150 C153 1.524(12) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 C156 1.499(9) . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
C155 C156 1.402(9) . ?
C155 C160 1.413(9) . ?
C156 C157 1.384(9) . ?
C157 C158 1.394(9) . ?
C157 H157 0.9500 . ?
C158 C159 1.385(11) . ?
C158 C161 1.525(11) . ?
C159 C160 1.396(10) . ?
C159 H159 0.9500 . ?
C160 C165 1.506(10) . ?
C161 C162 1.502(12) . ?
C161 C163 1.514(11) . ?
C161 C164 1.525(11) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C167 1.535(9) . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C166 C167 1.367(9) . ?
C166 C171 1.391(9) . ?
C167 C168 1.405(9) . ?
C168 C169 1.392(10) . ?
C168 H168 0.9500 . ?
C169 C170 1.378(10) . ?
C169 C172 1.544(10) . ?
C170 C171 1.394(9) . ?
C170 H170 0.9500 . ?
C171 C176 1.514(9) . ?
C172 C175 1.506(12) . ?
C172 C173 1.513(11) . ?
C172 C174 1.530(12) . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C174 H17F 0.9800 . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C176 H17J 0.9900 . ?
C176 H17K 0.9900 . ?
N1 C177 1.192(14) . ?
C177 C178 1.373(15) . ?
C178 H17L 0.9800 . ?
C178 H17M 0.9800 . ?
C178 H17N 0.9800 . ?
N1X C77X 1.229(16) . ?
C77X C78X 1.440(16) . ?
C78X H78A 0.9800 . ?
C78X H78B 0.9800 . ?
C78X H78C 0.9800 . ?
N2 C179 1.276(13) . ?
C179 C180 1.639(14) . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
N3 C181 1.162(10) . ?
C181 C182 1.384(10) . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
N4 C183 1.211(12) . ?
C183 C184 1.389(12) . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
N5 C185 1.262(14) . ?
C185 C186 1.422(14) . ?
C186 H18M 0.9800 . ?
C186 H18N 0.9800 . ?
C186 H18P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O1 97.6(2) . . ?
O2 Ti1 F2 95.0(2) . . ?
O1 Ti1 F2 97.09(19) . . ?
O2 Ti1 F3 90.79(18) . . ?
O1 Ti1 F3 170.37(19) . . ?
F2 Ti1 F3 86.86(16) . . ?
O2 Ti1 F1 96.2(2) . . ?
O1 Ti1 F1 91.78(19) . . ?
F2 Ti1 F1 164.65(19) . . ?
F3 Ti1 F1 82.56(16) . . ?
O2 Ti1 F4 171.52(18) . . ?
O1 Ti1 F4 90.87(17) . . ?
F2 Ti1 F4 83.27(17) . . ?
F3 Ti1 F4 80.84(14) . . ?
F1 Ti1 F4 84.09(17) . . ?
O3 Ti2 O4 98.6(2) . . ?
O3 Ti2 F6 95.6(2) . . ?
O4 Ti2 F6 94.30(19) . . ?
O3 Ti2 F5 95.5(2) . . ?
O4 Ti2 F5 95.31(19) . . ?
F6 Ti2 F5 164.06(18) . . ?
O3 Ti2 F7 170.04(18) . . ?
O4 Ti2 F7 91.35(17) . . ?
F6 Ti2 F7 83.46(17) . . ?
F5 Ti2 F7 83.63(16) . . ?
O3 Ti2 F3 90.05(18) . . ?
O4 Ti2 F3 171.31(18) . . ?
F6 Ti2 F3 84.06(15) . . ?
F5 Ti2 F3 84.53(16) . . ?
F7 Ti2 F3 79.99(14) . . ?
O6 Ti3 O5 95.04(19) . . ?
O6 Ti3 F9 96.62(18) . . ?
O5 Ti3 F9 93.04(17) . . ?
O6 Ti3 F7 94.46(18) . . ?
O5 Ti3 F7 93.74(17) . . ?
F9 Ti3 F7 166.44(16) . . ?
O6 Ti3 F8 92.53(16) . . ?
O5 Ti3 F8 172.32(18) . . ?
F9 Ti3 F8 87.34(14) . . ?
F7 Ti3 F8 84.38(14) . . ?
O6 Ti3 F10 174.40(16) . . ?
O5 Ti3 F10 90.16(16) . . ?
F9 Ti3 F10 85.17(15) . . ?
F7 Ti3 F10 83.10(15) . . ?
F8 Ti3 F10 82.23(13) . . ?
O8 Ti4 O7 96.62(18) . . ?
O8 Ti4 F11 96.85(17) . . ?
O7 Ti4 F11 93.58(18) . . ?
O8 Ti4 F4 92.14(17) . . ?
O7 Ti4 F4 95.44(18) . . ?
F11 Ti4 F4 166.45(15) . . ?
O8 Ti4 F8 172.18(18) . . ?
O7 Ti4 F8 89.39(16) . . ?
F11 Ti4 F8 87.74(14) . . ?
F4 Ti4 F8 82.27(14) . . ?
O8 Ti4 F12 92.20(16) . . ?
O7 Ti4 F12 170.96(16) . . ?
F11 Ti4 F12 83.37(15) . . ?
F4 Ti4 F12 86.19(16) . . ?
F8 Ti4 F12 82.00(13) . . ?
O9 Ti5 O10 97.7(2) . . ?
O9 Ti5 F13 97.92(18) . . ?
O10 Ti5 F13 97.7(2) . . ?
O9 Ti5 F14 168.4(2) . . ?
O10 Ti5 F14 90.51(17) . . ?
F13 Ti5 F14 88.95(16) . . ?
O9 Ti5 F15 90.40(18) . . ?
O10 Ti5 F15 168.31(17) . . ?
F13 Ti5 F15 89.42(18) . . ?
F14 Ti5 F15 80.32(14) . . ?
O9 Ti5 F11 88.79(17) . . ?
O10 Ti5 F11 88.23(18) . . ?
F13 Ti5 F11 170.32(17) . . ?
F14 Ti5 F11 83.33(14) . . ?
F15 Ti5 F11 83.54(15) . . ?
O12 Ti6 O11 96.9(2) . . ?
O12 Ti6 F16 97.48(18) . . ?
O11 Ti6 F16 98.94(19) . . ?
O12 Ti6 F14 169.07(19) . . ?
O11 Ti6 F14 90.59(17) . . ?
F16 Ti6 F14 89.16(16) . . ?
O12 Ti6 F17 89.39(17) . . ?
O11 Ti6 F17 168.06(17) . . ?
F16 Ti6 F17 90.24(17) . . ?
F14 Ti6 F17 81.88(15) . . ?
O12 Ti6 F9 90.98(17) . . ?
O11 Ti6 F9 86.84(17) . . ?
F16 Ti6 F9 169.07(17) . . ?
F14 Ti6 F9 81.47(14) . . ?
F17 Ti6 F9 82.91(14) . . ?
O14 Ti7 O13 97.04(19) . . ?
O14 Ti7 F18 98.3(2) . . ?
O13 Ti7 F18 97.40(18) . . ?
O14 Ti7 F17 89.63(19) . . ?
O13 Ti7 F17 90.00(17) . . ?
F18 Ti7 F17 168.37(15) . . ?
O14 Ti7 F10 171.38(17) . . ?
O13 Ti7 F10 89.85(16) . . ?
F18 Ti7 F10 85.87(16) . . ?
F17 Ti7 F10 85.18(14) . . ?
O14 Ti7 F19 90.99(16) . . ?
O13 Ti7 F19 170.50(18) . . ?
F18 Ti7 F19 86.41(15) . . ?
F17 Ti7 F19 84.96(14) . . ?
F10 Ti7 F19 81.71(13) . . ?
O15 Ti8 O16 97.07(19) . . ?
O15 Ti8 F20 99.5(2) . . ?
O16 Ti8 F20 95.46(19) . . ?
O15 Ti8 F15 90.05(19) . . ?
O16 Ti8 F15 89.68(18) . . ?
F20 Ti8 F15 168.50(16) . . ?
O15 Ti8 F19 90.42(16) . . ?
O16 Ti8 F19 172.00(18) . . ?
F20 Ti8 F19 86.03(15) . . ?
F15 Ti8 F19 87.50(14) . . ?
O15 Ti8 F12 170.57(18) . . ?
O16 Ti8 F12 90.43(17) . . ?
F20 Ti8 F12 85.41(16) . . ?
F15 Ti8 F12 84.26(15) . . ?
F19 Ti8 F12 81.84(13) . . ?
Ti1 F1 Na1 101.2(2) . . ?
Ti1 F2 Ca1 101.67(16) . . ?
Ti1 F3 Ti2 152.3(2) . . ?
Ti1 F3 Ca1 100.72(14) . . ?
Ti2 F3 Ca1 103.89(14) . . ?
Ti4 F4 Ti1 162.68(19) . . ?
Ti2 F6 Ca1 100.22(15) . . ?
Ti3 F7 Ti2 167.34(18) . . ?
Ti3 F7 Ca1 96.86(13) . . ?
Ti2 F7 Ca1 91.31(13) . . ?
Ti4 F8 Ti3 159.17(19) . . ?
Ti4 F8 Ca1 97.90(13) . . ?
Ti3 F8 Ca1 96.12(12) . . ?
Ti3 F9 Ti6 157.2(2) . . ?
Ti3 F10 Ti7 152.34(19) . . ?
Ti3 F10 Ca1 104.60(13) . . ?
Ti7 F10 Ca1 92.69(12) . . ?
Ti4 F11 Ti5 158.5(2) . . ?
Ti4 F12 Ti8 152.8(2) . . ?
Ti4 F12 Ca1 102.39(13) . . ?
Ti8 F12 Ca1 92.12(12) . . ?
Ti5 F14 Ti6 149.3(2) . . ?
Ti8 F15 Ti5 155.9(2) . . ?
Ti7 F17 Ti6 156.65(19) . . ?
Ti7 F18 Ca1 100.74(15) . . ?
Ti8 F19 Ti7 159.57(19) . . ?
Ti8 F19 Ca1 95.39(13) . . ?
Ti7 F19 Ca1 91.67(12) . . ?
Ti8 F20 Ca1 100.76(15) . . ?
F3 Ca1 F18 136.55(12) . . ?
F3 Ca1 F2 59.64(11) . . ?
F18 Ca1 F2 149.00(13) . . ?
F3 Ca1 F20 136.83(12) . . ?
F18 Ca1 F20 82.03(12) . . ?
F2 Ca1 F20 77.19(12) . . ?
F3 Ca1 F10 106.35(11) . . ?
F18 Ca1 F10 57.40(11) . . ?
F2 Ca1 F10 153.01(13) . . ?
F20 Ca1 F10 112.71(12) . . ?
F3 Ca1 F19 150.59(13) . . ?
F18 Ca1 F19 58.45(11) . . ?
F2 Ca1 F19 123.56(12) . . ?
F20 Ca1 F19 56.71(11) . . ?
F10 Ca1 F19 56.48(10) . . ?
F3 Ca1 Na2 87.8(3) . . ?
F18 Ca1 Na2 80.4(3) . . ?
F2 Ca1 Na2 73.5(3) . . ?
F20 Ca1 Na2 79.8(3) . . ?
F10 Ca1 Na2 131.8(3) . . ?
F19 Ca1 Na2 121.5(3) . . ?
F3 Ca1 F6 56.33(11) . . ?
F18 Ca1 F6 80.23(12) . . ?
F2 Ca1 F6 107.74(13) . . ?
F20 Ca1 F6 150.55(13) . . ?
F10 Ca1 F6 76.44(11) . . ?
F19 Ca1 F6 128.55(12) . . ?
Na2 Ca1 F6 74.2(3) . . ?
F3 Ca1 F12 106.47(11) . . ?
F18 Ca1 F12 113.57(12) . . ?
F2 Ca1 F12 72.52(11) . . ?
F20 Ca1 F12 55.73(10) . . ?
F10 Ca1 F12 92.00(10) . . ?
F19 Ca1 F12 55.73(9) . . ?
Na2 Ca1 F12 128.5(3) . . ?
F6 Ca1 F12 153.72(12) . . ?
F3 Ca1 F8 84.41(11) . . ?
F18 Ca1 F8 106.65(11) . . ?
F2 Ca1 F8 100.73(11) . . ?
F20 Ca1 F8 104.60(11) . . ?
F10 Ca1 F8 53.05(9) . . ?
F19 Ca1 F8 66.19(10) . . ?
Na2 Ca1 F8 172.0(3) . . ?
F6 Ca1 F8 102.91(11) . . ?
F12 Ca1 F8 52.63(9) . . ?
F3 Ca1 F7 53.58(10) . . ?
F18 Ca1 F7 100.55(11) . . ?
F2 Ca1 F7 107.86(12) . . ?
F20 Ca1 F7 155.76(12) . . ?
F10 Ca1 F7 52.89(9) . . ?
F19 Ca1 F7 103.91(10) . . ?
Na2 Ca1 F7 124.4(3) . . ?
F6 Ca1 F7 51.92(11) . . ?
F12 Ca1 F7 102.31(10) . . ?
F8 Ca1 F7 51.38(9) . . ?
F1 Na1 O1 58.09(19) . . ?
F1 Na1 Ti1 31.62(12) . . ?
O1 Na1 Ti1 27.56(11) . . ?
N2 Na2 N1 134.9(7) . . ?
N2 Na2 Ca1 106.7(6) . . ?
N1 Na2 Ca1 114.4(6) . . ?
N2 Na2 C179 25.7(4) . . ?
N1 Na2 C179 153.3(7) . . ?
Ca1 Na2 C179 81.3(4) . . ?
C1 O1 Ti1 134.4(4) . . ?
C1 O1 Na1 112.9(4) . . ?
Ti1 O1 Na1 105.8(2) . . ?
C12 O2 Ti1 163.8(5) . . ?
C23 O3 Ti2 158.7(5) . . ?
C34 O4 Ti2 132.3(4) . . ?
C45 O5 Ti3 147.9(4) . . ?
C56 O6 Ti3 160.8(4) . . ?
C67 O7 Ti4 144.8(4) . . ?
C78 O8 Ti4 158.3(4) . . ?
C6 C1 O1 120.7(6) . . ?
C6 C1 C2 122.8(6) . . ?
O1 C1 C2 116.5(6) . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 C88 120.9(6) . . ?
C3 C2 C88 121.0(6) . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.5(6) . . ?
C3 C4 C7 118.8(7) . . ?
C5 C4 C7 124.2(7) . . ?
C4 C5 C6 123.8(7) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C5 116.5(7) . . ?
C1 C6 C11 122.7(6) . . ?
C5 C6 C11 120.4(7) . . ?
C10 C7 C9 113.0(7) . . ?
C10 C7 C4 112.7(7) . . ?
C9 C7 C4 107.6(6) . . ?
C10 C7 C8 106.5(7) . . ?
C9 C7 C8 105.2(7) . . ?
C4 C7 C8 111.5(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 119.3(6) . . ?
C13 C11 H11A 107.5 . . ?
C6 C11 H11A 107.5 . . ?
C13 C11 H11B 107.5 . . ?
C6 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
O2 C12 C13 118.0(6) . . ?
O2 C12 C17 119.8(6) . . ?
C13 C12 C17 122.2(7) . . ?
C14 C13 C12 117.5(6) . . ?
C14 C13 C11 121.0(6) . . ?
C12 C13 C11 121.1(6) . . ?
C13 C14 C15 122.9(6) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 116.6(6) . . ?
C14 C15 C18 124.7(6) . . ?
C16 C15 C18 118.4(6) . . ?
C17 C16 C15 123.5(6) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C12 117.1(6) . . ?
C16 C17 C22 120.9(6) . . ?
C12 C17 C22 121.9(6) . . ?
C15 C18 C19 112.1(6) . . ?
C15 C18 C20 112.9(6) . . ?
C19 C18 C20 108.2(6) . . ?
C15 C18 C21 106.7(6) . . ?
C19 C18 C21 109.1(6) . . ?
C20 C18 C21 107.7(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 113.7(5) . . ?
C17 C22 H22A 108.8 . . ?
C24 C22 H22A 108.8 . . ?
C17 C22 H22B 108.8 . . ?
C24 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O3 C23 C24 119.2(6) . . ?
O3 C23 C28 119.2(6) . . ?
C24 C23 C28 121.6(6) . . ?
C23 C24 C25 118.2(6) . . ?
C23 C24 C22 121.4(6) . . ?
C25 C24 C22 120.4(6) . . ?
C24 C25 C26 122.4(6) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 117.1(6) . . ?
C25 C26 C29 123.7(6) . . ?
C27 C26 C29 119.2(6) . . ?
C28 C27 C26 122.1(6) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 118.4(6) . . ?
C27 C28 C33 120.5(6) . . ?
C23 C28 C33 121.1(6) . . ?
C32 C29 C30 109.6(6) . . ?
C32 C29 C26 109.2(6) . . ?
C30 C29 C26 111.6(6) . . ?
C32 C29 C31 108.8(6) . . ?
C30 C29 C31 108.6(6) . . ?
C26 C29 C31 108.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 111.9(6) . . ?
C35 C33 H33A 109.2 . . ?
C28 C33 H33A 109.2 . . ?
C35 C33 H33B 109.2 . . ?
C28 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 120.4(6) . . ?
O4 C34 C39 118.3(6) . . ?
C35 C34 C39 121.4(6) . . ?
C34 C35 C36 117.3(7) . . ?
C34 C35 C33 121.9(6) . . ?
C36 C35 C33 120.7(6) . . ?
C37 C36 C35 123.2(7) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C36 C37 C38 117.4(6) . . ?
C36 C37 C40 123.2(7) . . ?
C38 C37 C40 119.3(7) . . ?
C39 C38 C37 121.5(7) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 119.0(6) . . ?
C38 C39 C44 120.2(6) . . ?
C34 C39 C44 120.8(6) . . ?
C43 C40 C42 108.9(7) . . ?
C43 C40 C41 110.0(7) . . ?
C42 C40 C41 108.0(6) . . ?
C43 C40 C37 109.1(6) . . ?
C42 C40 C37 109.5(6) . . ?
C41 C40 C37 111.3(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 112.1(6) . . ?
C46 C44 H44A 109.2 . . ?
C39 C44 H44A 109.2 . . ?
C46 C44 H44B 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O5 C45 C50 120.8(5) . . ?
O5 C45 C46 115.6(6) . . ?
C50 C45 C46 123.6(5) . . ?
C47 C46 C45 115.1(6) . . ?
C47 C46 C44 123.3(6) . . ?
C45 C46 C44 121.6(5) . . ?
C48 C47 C46 124.4(6) . . ?
C48 C47 H47 117.8 . . ?
C46 C47 H47 117.8 . . ?
C47 C48 C49 117.2(6) . . ?
C47 C48 C51 119.3(6) . . ?
C49 C48 C51 123.5(6) . . ?
C48 C49 C50 123.1(6) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C45 C50 C49 116.6(5) . . ?
C45 C50 C55 122.3(5) . . ?
C49 C50 C55 121.1(6) . . ?
C53 C51 C48 109.7(6) . . ?
C53 C51 C54 109.6(7) . . ?
C48 C51 C54 111.8(6) . . ?
C53 C51 C52 109.7(7) . . ?
C48 C51 C52 109.1(6) . . ?
C54 C51 C52 106.9(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C50 112.7(5) . . ?
C57 C55 H55A 109.1 . . ?
C50 C55 H55A 109.1 . . ?
C57 C55 H55B 109.1 . . ?
C50 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
O6 C56 C57 120.2(5) . . ?
O6 C56 C61 119.0(6) . . ?
C57 C56 C61 120.8(6) . . ?
C58 C57 C56 118.5(6) . . ?
C58 C57 C55 120.1(6) . . ?
C56 C57 C55 121.4(6) . . ?
C57 C58 C59 122.0(6) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C60 C59 C58 116.7(6) . . ?
C60 C59 C62 119.1(6) . . ?
C58 C59 C62 124.2(6) . . ?
C61 C60 C59 123.1(6) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C60 C61 C56 118.8(6) . . ?
C60 C61 C66 120.8(6) . . ?
C56 C61 C66 120.4(6) . . ?
C63 C62 C59 112.4(6) . . ?
C63 C62 C65 108.4(7) . . ?
C59 C62 C65 109.2(6) . . ?
C63 C62 C64 108.9(6) . . ?
C59 C62 C64 108.8(7) . . ?
C65 C62 C64 109.1(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C61 112.0(5) . . ?
C68 C66 H66A 109.2 . . ?
C61 C66 H66A 109.2 . . ?
C68 C66 H66B 109.2 . . ?
C61 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
O7 C67 C72 120.9(6) . . ?
O7 C67 C68 118.3(5) . . ?
C72 C67 C68 120.8(6) . . ?
C69 C68 C67 118.2(6) . . ?
C69 C68 C66 120.6(6) . . ?
C67 C68 C66 121.2(6) . . ?
C68 C69 C70 122.9(6) . . ?
C68 C69 H69 118.5 . . ?
C70 C69 H69 118.5 . . ?
C71 C70 C69 115.9(6) . . ?
C71 C70 C73 122.9(6) . . ?
C69 C70 C73 121.1(6) . . ?
C70 C71 C72 124.5(6) . . ?
C70 C71 H71 117.7 . . ?
C72 C71 H71 117.7 . . ?
C71 C72 C67 117.5(6) . . ?
C71 C72 C77 120.4(5) . . ?
C67 C72 C77 122.0(6) . . ?
C76X C73 C70 113.3(15) . . ?
C70 C73 C75 116.0(9) . . ?
C70 C73 C74 114.0(12) . . ?
C75 C73 C74 109.9(11) . . ?
C76X C73 C74X 114.6(15) . . ?
C70 C73 C74X 107.0(14) . . ?
C76X C73 C75X 111.8(14) . . ?
C70 C73 C75X 104.8(12) . . ?
C74X C73 C75X 104.6(13) . . ?
C70 C73 C76 105.0(9) . . ?
C75 C73 C76 102.1(10) . . ?
C74 C73 C76 108.8(11) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C74X H74D 109.5 . . ?
C73 C74X H74E 109.5 . . ?
H74D C74X H74E 109.5 . . ?
C73 C74X H74F 109.5 . . ?
H74D C74X H74F 109.5 . . ?
H74E C74X H74F 109.5 . . ?
C73 C75X H75D 109.5 . . ?
C73 C75X H75E 109.5 . . ?
H75D C75X H75E 109.5 . . ?
C73 C75X H75F 109.5 . . ?
H75D C75X H75F 109.5 . . ?
H75E C75X H75F 109.5 . . ?
C73 C76X H76D 109.5 . . ?
C73 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C73 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C72 C77 C79 107.9(5) . . ?
C72 C77 H77A 110.1 . . ?
C79 C77 H77A 110.1 . . ?
C72 C77 H77B 110.1 . . ?
C79 C77 H77B 110.1 . . ?
H77A C77 H77B 108.4 . . ?
O8 C78 C79 118.3(6) . . ?
O8 C78 C83 119.8(6) . . ?
C79 C78 C83 122.0(5) . . ?
C78 C79 C80 118.3(6) . . ?
C78 C79 C77 122.3(5) . . ?
C80 C79 C77 119.2(6) . . ?
C81 C80 C79 121.4(6) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C82 C81 C80 117.9(5) . . ?
C82 C81 C84 120.8(6) . . ?
C80 C81 C84 121.2(6) . . ?
C81 C82 C83 123.4(6) . . ?
C81 C82 H82 118.3 . . ?
C83 C82 H82 118.3 . . ?
C82 C83 C78 117.0(6) . . ?
C82 C83 C88 121.0(6) . . ?
C78 C83 C88 122.0(5) . . ?
C81 C84 C87 106.9(5) . . ?
C81 C84 C85 111.1(6) . . ?
C87 C84 C85 108.9(6) . . ?
C81 C84 C86 113.1(6) . . ?
C87 C84 C86 108.4(6) . . ?
C85 C84 C86 108.4(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 113.5(6) . . ?
C2 C88 H88A 108.9 . . ?
C83 C88 H88A 108.9 . . ?
C2 C88 H88B 108.9 . . ?
C83 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C89 O9 Ti5 153.4(4) . . ?
C100 O10 Ti5 139.1(4) . . ?
C111 O11 Ti6 147.3(4) . . ?
C122 O12 Ti6 151.4(4) . . ?
C133 O13 Ti7 142.6(4) . . ?
C144 O14 Ti7 153.7(4) . . ?
C155 O15 Ti8 145.4(4) . . ?
C166 O16 Ti8 142.8(4) . . ?
O9 C89 C94 118.6(6) . . ?
O9 C89 C90 119.0(6) . . ?
C94 C89 C90 122.4(6) . . ?
C91 C90 C89 116.8(7) . . ?
C91 C90 C176 123.1(6) . . ?
C89 C90 C176 120.2(6) . . ?
C90 C91 C92 123.3(7) . . ?
C90 C91 H91 118.4 . . ?
C92 C91 H91 118.4 . . ?
C93 C92 C91 117.2(6) . . ?
C93 C92 C95 119.5(7) . . ?
C91 C92 C95 123.3(7) . . ?
C92 C93 C94 122.5(7) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
C93 C94 C89 117.7(7) . . ?
C93 C94 C99 120.8(7) . . ?
C89 C94 C99 121.3(6) . . ?
C98 C95 C97 113.5(10) . . ?
C98 C95 C96 106.0(9) . . ?
C97 C95 C96 106.8(9) . . ?
C98 C95 C92 110.9(7) . . ?
C97 C95 C92 109.1(7) . . ?
C96 C95 C92 110.5(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C101 C99 C94 111.0(6) . . ?
C101 C99 H99A 109.4 . . ?
C94 C99 H99A 109.4 . . ?
C101 C99 H99B 109.4 . . ?
C94 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
O10 C100 C101 119.7(6) . . ?
O10 C100 C105 119.0(6) . . ?
C101 C100 C105 121.3(6) . . ?
C102 C101 C100 118.2(7) . . ?
C102 C101 C99 119.5(6) . . ?
C100 C101 C99 122.2(7) . . ?
C101 C102 C103 123.1(6) . . ?
C101 C102 H102 118.5 . . ?
C103 C102 H102 118.5 . . ?
C104 C103 C102 117.0(7) . . ?
C104 C103 C106 119.7(7) . . ?
C102 C103 C106 123.3(6) . . ?
C103 C104 C105 122.6(7) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C104 C105 C100 117.8(6) . . ?
C104 C105 C110 120.4(6) . . ?
C100 C105 C110 121.8(6) . . ?
C107 C106 C109 107.7(7) . . ?
C107 C106 C108 108.9(7) . . ?
C109 C106 C108 110.7(7) . . ?
C107 C106 C103 112.2(6) . . ?
C109 C106 C103 109.6(6) . . ?
C108 C106 C103 107.9(6) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C105 C110 C112 112.6(5) . . ?
C105 C110 H11C 109.1 . . ?
C112 C110 H11C 109.1 . . ?
C105 C110 H11D 109.1 . . ?
C112 C110 H11D 109.1 . . ?
H11C C110 H11D 107.8 . . ?
O11 C111 C112 120.3(6) . . ?
O11 C111 C116 118.9(6) . . ?
C112 C111 C116 120.7(6) . . ?
C113 C112 C111 118.7(6) . . ?
C113 C112 C110 120.4(6) . . ?
C111 C112 C110 120.9(6) . . ?
C112 C113 C114 123.0(7) . . ?
C112 C113 H113 118.5 . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 116.5(7) . . ?
C115 C114 C117 120.6(6) . . ?
C113 C114 C117 122.9(6) . . ?
C114 C115 C116 123.2(7) . . ?
C114 C115 H115 118.4 . . ?
C116 C115 H115 118.4 . . ?
C115 C116 C111 117.5(6) . . ?
C115 C116 C121 122.8(6) . . ?
C111 C116 C121 119.7(6) . . ?
C19X C117 C20X 115.0(14) . . ?
C119 C117 C118 112.6(9) . . ?
C119 C117 C114 109.9(8) . . ?
C19X C117 C114 111.6(13) . . ?
C20X C117 C114 108.5(13) . . ?
C118 C117 C114 112.5(7) . . ?
C19X C117 C18X 108.2(14) . . ?
C20X C117 C18X 106.4(16) . . ?
C114 C117 C18X 106.6(11) . . ?
C119 C117 C120 107.7(8) . . ?
C118 C117 C120 106.2(9) . . ?
C114 C117 C120 107.6(7) . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C18X H18A 109.5 . . ?
C117 C18X H18B 109.5 . . ?
H18A C18X H18B 109.5 . . ?
C117 C18X H18C 109.5 . . ?
H18A C18X H18C 109.5 . . ?
H18B C18X H18C 109.5 . . ?
C117 C19X H19D 109.5 . . ?
C117 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C117 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C117 C20X H20D 109.5 . . ?
C117 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C117 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C116 C121 C123 111.4(5) . . ?
C116 C121 H12D 109.4 . . ?
C123 C121 H12D 109.4 . . ?
C116 C121 H12E 109.4 . . ?
C123 C121 H12E 109.4 . . ?
H12D C121 H12E 108.0 . . ?
O12 C122 C127 117.7(6) . . ?
O12 C122 C123 120.1(6) . . ?
C127 C122 C123 122.2(6) . . ?
C122 C123 C124 118.0(6) . . ?
C122 C123 C121 122.0(6) . . ?
C124 C123 C121 120.0(6) . . ?
C123 C124 C125 121.9(7) . . ?
C123 C124 H124 119.1 . . ?
C125 C124 H124 119.1 . . ?
C124 C125 C126 117.4(6) . . ?
C124 C125 C128 121.7(7) . . ?
C126 C125 C128 120.9(6) . . ?
C127 C126 C125 122.8(6) . . ?
C127 C126 H126 118.6 . . ?
C125 C126 H126 118.6 . . ?
C126 C127 C122 117.7(6) . . ?
C126 C127 C132 121.7(6) . . ?
C122 C127 C132 120.6(6) . . ?
C131 C128 C125 111.2(6) . . ?
C131 C128 C130 108.6(7) . . ?
C125 C128 C130 108.7(6) . . ?
C131 C128 C129 109.1(7) . . ?
C125 C128 C129 112.2(6) . . ?
C130 C128 C129 106.9(7) . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C134 C132 C127 116.1(5) . . ?
C134 C132 H13G 108.3 . . ?
C127 C132 H13G 108.3 . . ?
C134 C132 H13H 108.3 . . ?
C127 C132 H13H 108.3 . . ?
H13G C132 H13H 107.4 . . ?
O13 C133 C134 119.4(5) . . ?
O13 C133 C138 119.0(6) . . ?
C134 C133 C138 121.6(6) . . ?
C135 C134 C133 116.9(6) . . ?
C135 C134 C132 120.8(6) . . ?
C133 C134 C132 122.1(6) . . ?
C134 C135 C136 124.4(6) . . ?
C134 C135 H135 117.8 . . ?
C136 C135 H135 117.8 . . ?
C137 C136 C135 115.9(6) . . ?
C137 C136 C139 121.2(6) . . ?
C135 C136 C139 122.9(6) . . ?
C136 C137 C138 123.1(6) . . ?
C136 C137 H137 118.4 . . ?
C138 C137 H137 118.4 . . ?
C137 C138 C133 118.0(6) . . ?
C137 C138 C143 119.0(6) . . ?
C133 C138 C143 123.1(6) . . ?
C136 C139 C140 112.6(6) . . ?
C136 C139 C141 109.4(6) . . ?
C140 C139 C141 109.2(6) . . ?
C136 C139 C142 108.0(6) . . ?
C140 C139 C142 107.7(6) . . ?
C141 C139 C142 110.0(6) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C145 C143 C138 112.0(6) . . ?
C145 C143 H14J 109.2 . . ?
C138 C143 H14J 109.2 . . ?
C145 C143 H14K 109.2 . . ?
C138 C143 H14K 109.2 . . ?
H14J C143 H14K 107.9 . . ?
O14 C144 C149 118.9(6) . . ?
O14 C144 C145 119.5(6) . . ?
C149 C144 C145 121.5(6) . . ?
C146 C145 C144 118.0(6) . . ?
C146 C145 C143 122.6(6) . . ?
C144 C145 C143 119.2(6) . . ?
C147 C146 C145 122.1(6) . . ?
C147 C146 H146 119.0 . . ?
C145 C146 H146 119.0 . . ?
C146 C147 C148 118.2(7) . . ?
C146 C147 C150 119.4(6) . . ?
C148 C147 C150 122.4(6) . . ?
C149 C148 C147 121.8(6) . . ?
C149 C148 H148 119.1 . . ?
C147 C148 H148 119.1 . . ?
C148 C149 C144 118.0(6) . . ?
C148 C149 C154 121.9(6) . . ?
C144 C149 C154 120.0(6) . . ?
C152 C150 C151 109.1(7) . . ?
C152 C150 C153 107.0(8) . . ?
C151 C150 C153 108.1(7) . . ?
C152 C150 C147 112.1(6) . . ?
C151 C150 C147 109.7(7) . . ?
C153 C150 C147 110.7(7) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C156 C154 C149 112.4(6) . . ?
C156 C154 H15J 109.1 . . ?
C149 C154 H15J 109.1 . . ?
C156 C154 H15K 109.1 . . ?
C149 C154 H15K 109.1 . . ?
H15J C154 H15K 107.9 . . ?
O15 C155 C156 120.2(6) . . ?
O15 C155 C160 119.2(6) . . ?
C156 C155 C160 120.6(7) . . ?
C157 C156 C155 118.0(6) . . ?
C157 C156 C154 119.9(7) . . ?
C155 C156 C154 122.1(6) . . ?
C156 C157 C158 123.8(8) . . ?
C156 C157 H157 118.1 . . ?
C158 C157 H157 118.1 . . ?
C159 C158 C157 116.4(7) . . ?
C159 C158 C161 122.0(7) . . ?
C157 C158 C161 121.6(8) . . ?
C158 C159 C160 123.3(7) . . ?
C158 C159 H159 118.4 . . ?
C160 C159 H159 118.4 . . ?
C159 C160 C155 117.9(7) . . ?
C159 C160 C165 120.9(6) . . ?
C155 C160 C165 121.1(7) . . ?
C162 C161 C163 105.7(8) . . ?
C162 C161 C158 114.2(7) . . ?
C163 C161 C158 108.2(7) . . ?
C162 C161 C164 108.1(8) . . ?
C163 C161 C164 110.3(7) . . ?
C158 C161 C164 110.2(8) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C160 C165 C167 108.6(6) . . ?
C160 C165 H16J 110.0 . . ?
C167 C165 H16J 110.0 . . ?
C160 C165 H16K 110.0 . . ?
C167 C165 H16K 110.0 . . ?
H16J C165 H16K 108.3 . . ?
C167 C166 O16 120.8(6) . . ?
C167 C166 C171 120.8(6) . . ?
O16 C166 C171 118.3(6) . . ?
C166 C167 C168 119.2(7) . . ?
C166 C167 C165 122.1(6) . . ?
C168 C167 C165 118.1(7) . . ?
C169 C168 C167 122.1(7) . . ?
C169 C168 H168 119.0 . . ?
C167 C168 H168 119.0 . . ?
C170 C169 C168 116.3(7) . . ?
C170 C169 C172 121.2(6) . . ?
C168 C169 C172 122.4(7) . . ?
C169 C170 C171 123.5(7) . . ?
C169 C170 H170 118.3 . . ?
C171 C170 H170 118.3 . . ?
C166 C171 C170 118.1(6) . . ?
C166 C171 C176 123.5(6) . . ?
C170 C171 C176 118.3(6) . . ?
C175 C172 C173 110.3(6) . . ?
C175 C172 C174 109.8(8) . . ?
C173 C172 C174 107.0(8) . . ?
C175 C172 C169 107.7(7) . . ?
C173 C172 C169 111.9(6) . . ?
C174 C172 C169 110.1(6) . . ?
C172 C173 H17A 109.5 . . ?
C172 C173 H17B 109.5 . . ?
H17A C173 H17B 109.5 . . ?
C172 C173 H17C 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C172 C174 H17D 109.5 . . ?
C172 C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C172 C174 H17F 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C172 C175 H17G 109.5 . . ?
C172 C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C172 C175 H17I 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
C90 C176 C171 114.2(6) . . ?
C90 C176 H17J 108.7 . . ?
C171 C176 H17J 108.7 . . ?
C90 C176 H17K 108.7 . . ?
C171 C176 H17K 108.7 . . ?
H17J C176 H17K 107.6 . . ?
C177 N1 Na2 161.7(18) . . ?
N1 C177 C178 174(2) . . ?
C177 C178 H17L 109.5 . . ?
C177 C178 H17M 109.5 . . ?
H17L C178 H17M 109.5 . . ?
C177 C178 H17N 109.5 . . ?
H17L C178 H17N 109.5 . . ?
H17M C178 H17N 109.5 . . ?
N1X C77X C78X 165(2) . . ?
C77X C78X H78A 109.5 . . ?
C77X C78X H78B 109.5 . . ?
H78A C78X H78B 109.5 . . ?
C77X C78X H78C 109.5 . . ?
H78A C78X H78C 109.5 . . ?
H78B C78X H78C 109.5 . . ?
C179 N2 Na2 101.7(16) . . ?
N2 C179 C180 154.3(18) . . ?
N2 C179 Na2 52.6(13) . . ?
C180 C179 Na2 149.1(10) . . ?
C179 C180 H18D 109.5 . . ?
C179 C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C179 C180 H18F 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
N3 C181 C182 177.2(16) . . ?
C181 C182 H18G 109.5 . . ?
C181 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C181 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
N4 C183 C184 172.8(14) . . ?
C183 C184 H18J 109.5 . . ?
C183 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C183 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
N5 C185 C186 159(3) . . ?
C185 C186 H18M 109.5 . . ?
C185 C186 H18N 109.5 . . ?
H18M C186 H18N 109.5 . . ?
C185 C186 H18P 109.5 . . ?
H18M C186 H18P 109.5 . . ?
H18N C186 H18P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 F2 Ca1 117.91(19) . . . . ?
O1 Ti1 F2 Ca1 -143.79(18) . . . . ?
F3 Ti1 F2 Ca1 27.39(16) . . . . ?
F1 Ti1 F2 Ca1 -19.0(8) . . . . ?
F4 Ti1 F2 Ca1 -53.74(15) . . . . ?
O3 Ti2 F6 Ca1 -120.40(18) . . . . ?
O4 Ti2 F6 Ca1 140.50(17) . . . . ?
F5 Ti2 F6 Ca1 13.6(7) . . . . ?
F7 Ti2 F6 Ca1 49.63(14) . . . . ?
F3 Ti2 F6 Ca1 -30.93(15) . . . . ?
O14 Ti7 F18 Ca1 131.18(16) . . . . ?
O13 Ti7 F18 Ca1 -130.55(16) . . . . ?
F17 Ti7 F18 Ca1 -1.4(8) . . . . ?
F10 Ti7 F18 Ca1 -41.23(13) . . . . ?
F19 Ti7 F18 Ca1 40.71(14) . . . . ?
O15 Ti8 F20 Ca1 -128.33(16) . . . . ?
O16 Ti8 F20 Ca1 133.54(17) . . . . ?
F15 Ti8 F20 Ca1 17.4(8) . . . . ?
F19 Ti8 F20 Ca1 -38.57(14) . . . . ?
F12 Ti8 F20 Ca1 43.55(13) . . . . ?
O2 Ti1 O1 C1 35.6(6) . . . . ?
F2 Ti1 O1 C1 -60.4(6) . . . . ?
F1 Ti1 O1 C1 132.1(6) . . . . ?
F4 Ti1 O1 C1 -143.7(6) . . . . ?
O2 Ti1 O1 Na1 -111.8(3) . . . . ?
F2 Ti1 O1 Na1 152.1(2) . . . . ?
F1 Ti1 O1 Na1 -15.3(3) . . . . ?
F4 Ti1 O1 Na1 68.8(2) . . . . ?
O1 Ti1 O2 C12 54.5(17) . . . . ?
F2 Ti1 O2 C12 152.4(17) . . . . ?
F3 Ti1 O2 C12 -120.7(17) . . . . ?
F1 Ti1 O2 C12 -38.1(17) . . . . ?
O4 Ti2 O3 C23 37.6(13) . . . . ?
F6 Ti2 O3 C23 -57.6(13) . . . . ?
F5 Ti2 O3 C23 133.9(13) . . . . ?
F3 Ti2 O3 C23 -141.6(13) . . . . ?
O3 Ti2 O4 C34 -50.9(6) . . . . ?
F6 Ti2 O4 C34 45.4(6) . . . . ?
F5 Ti2 O4 C34 -147.4(6) . . . . ?
F7 Ti2 O4 C34 128.9(6) . . . . ?
O6 Ti3 O5 C45 -19.1(8) . . . . ?
F9 Ti3 O5 C45 -116.0(7) . . . . ?
F7 Ti3 O5 C45 75.7(8) . . . . ?
F10 Ti3 O5 C45 158.8(8) . . . . ?
O5 Ti3 O6 C56 -2.9(13) . . . . ?
F9 Ti3 O6 C56 90.7(13) . . . . ?
F7 Ti3 O6 C56 -97.1(13) . . . . ?
F8 Ti3 O6 C56 178.4(13) . . . . ?
O8 Ti4 O7 C67 -20.8(7) . . . . ?
F11 Ti4 O7 C67 -118.1(7) . . . . ?
F4 Ti4 O7 C67 72.0(7) . . . . ?
F8 Ti4 O7 C67 154.2(7) . . . . ?
O7 Ti4 O8 C78 6.4(11) . . . . ?
F11 Ti4 O8 C78 100.9(11) . . . . ?
F4 Ti4 O8 C78 -89.3(11) . . . . ?
F12 Ti4 O8 C78 -175.6(11) . . . . ?
Ti1 O1 C1 C6 -69.4(8) . . . . ?
Na1 O1 C1 C6 76.4(7) . . . . ?
Ti1 O1 C1 C2 112.8(6) . . . . ?
Na1 O1 C1 C2 -101.4(6) . . . . ?
C6 C1 C2 C3 -1.1(10) . . . . ?
O1 C1 C2 C3 176.7(6) . . . . ?
C6 C1 C2 C88 -175.1(6) . . . . ?
O1 C1 C2 C88 2.7(9) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C88 C2 C3 C4 173.8(7) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C2 C3 C4 C7 -171.4(7) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C7 C4 C5 C6 171.2(7) . . . . ?
O1 C1 C6 C5 -176.4(6) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
O1 C1 C6 C11 -3.6(10) . . . . ?
C2 C1 C6 C11 174.1(6) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 C11 -173.4(7) . . . . ?
C3 C4 C7 C10 -163.9(7) . . . . ?
C5 C4 C7 C10 24.3(11) . . . . ?
C3 C4 C7 C9 70.8(10) . . . . ?
C5 C4 C7 C9 -101.0(9) . . . . ?
C3 C4 C7 C8 -44.1(9) . . . . ?
C5 C4 C7 C8 144.1(8) . . . . ?
C1 C6 C11 C13 99.8(8) . . . . ?
C5 C6 C11 C13 -87.7(8) . . . . ?
Ti1 O2 C12 C13 -38(2) . . . . ?
Ti1 O2 C12 C17 140.9(14) . . . . ?
O2 C12 C13 C14 178.0(6) . . . . ?
C17 C12 C13 C14 -1.4(11) . . . . ?
O2 C12 C13 C11 5.5(10) . . . . ?
C17 C12 C13 C11 -173.9(7) . . . . ?
C6 C11 C13 C14 114.7(8) . . . . ?
C6 C11 C13 C12 -73.1(9) . . . . ?
C12 C13 C14 C15 -0.4(11) . . . . ?
C11 C13 C14 C15 172.1(7) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C13 C14 C15 C18 -171.7(7) . . . . ?
C14 C15 C16 C17 -1.9(10) . . . . ?
C18 C15 C16 C17 172.2(6) . . . . ?
C15 C16 C17 C12 0.2(10) . . . . ?
C15 C16 C17 C22 -178.3(6) . . . . ?
O2 C12 C17 C16 -177.9(6) . . . . ?
C13 C12 C17 C16 1.5(10) . . . . ?
O2 C12 C17 C22 0.6(10) . . . . ?
C13 C12 C17 C22 180.0(6) . . . . ?
C14 C15 C18 C19 -136.6(7) . . . . ?
C16 C15 C18 C19 49.8(8) . . . . ?
C14 C15 C18 C20 -14.2(10) . . . . ?
C16 C15 C18 C20 172.2(6) . . . . ?
C14 C15 C18 C21 104.0(7) . . . . ?
C16 C15 C18 C21 -69.6(8) . . . . ?
C16 C17 C22 C24 52.3(9) . . . . ?
C12 C17 C22 C24 -126.1(7) . . . . ?
Ti2 O3 C23 C24 125.8(11) . . . . ?
Ti2 O3 C23 C28 -53.9(16) . . . . ?
O3 C23 C24 C25 -177.3(6) . . . . ?
C28 C23 C24 C25 2.4(10) . . . . ?
O3 C23 C24 C22 4.3(9) . . . . ?
C28 C23 C24 C22 -176.1(6) . . . . ?
C17 C22 C24 C23 101.2(7) . . . . ?
C17 C22 C24 C25 -77.3(8) . . . . ?
C23 C24 C25 C26 -3.9(9) . . . . ?
C22 C24 C25 C26 174.5(6) . . . . ?
C24 C25 C26 C27 2.1(9) . . . . ?
C24 C25 C26 C29 -176.5(6) . . . . ?
C25 C26 C27 C28 1.4(10) . . . . ?
C29 C26 C27 C28 -180.0(6) . . . . ?
C26 C27 C28 C23 -2.9(10) . . . . ?
C26 C27 C28 C33 176.3(6) . . . . ?
O3 C23 C28 C27 -179.4(6) . . . . ?
C24 C23 C28 C27 0.9(10) . . . . ?
O3 C23 C28 C33 1.4(10) . . . . ?
C24 C23 C28 C33 -178.3(6) . . . . ?
C25 C26 C29 C32 -121.1(7) . . . . ?
C27 C26 C29 C32 60.4(9) . . . . ?
C25 C26 C29 C30 0.2(9) . . . . ?
C27 C26 C29 C30 -178.2(6) . . . . ?
C25 C26 C29 C31 120.2(7) . . . . ?
C27 C26 C29 C31 -58.3(8) . . . . ?
C27 C28 C33 C35 -98.2(7) . . . . ?
C23 C28 C33 C35 81.0(8) . . . . ?
Ti2 O4 C34 C35 74.9(8) . . . . ?
Ti2 O4 C34 C39 -106.3(7) . . . . ?
O4 C34 C35 C36 -177.3(6) . . . . ?
C39 C34 C35 C36 4.0(10) . . . . ?
O4 C34 C35 C33 3.6(10) . . . . ?
C39 C34 C35 C33 -175.2(6) . . . . ?
C28 C33 C35 C34 -102.0(7) . . . . ?
C28 C33 C35 C36 79.0(8) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C33 C35 C36 C37 179.0(6) . . . . ?
C35 C36 C37 C38 -3.3(11) . . . . ?
C35 C36 C37 C40 179.1(7) . . . . ?
C36 C37 C38 C39 3.0(10) . . . . ?
C40 C37 C38 C39 -179.3(6) . . . . ?
C37 C38 C39 C34 0.6(10) . . . . ?
C37 C38 C39 C44 -177.4(6) . . . . ?
O4 C34 C39 C38 177.0(6) . . . . ?
C35 C34 C39 C38 -4.2(10) . . . . ?
O4 C34 C39 C44 -5.0(9) . . . . ?
C35 C34 C39 C44 173.8(6) . . . . ?
C36 C37 C40 C43 -126.1(8) . . . . ?
C38 C37 C40 C43 56.2(9) . . . . ?
C36 C37 C40 C42 114.8(8) . . . . ?
C38 C37 C40 C42 -62.8(9) . . . . ?
C36 C37 C40 C41 -4.5(10) . . . . ?
C38 C37 C40 C41 177.9(6) . . . . ?
C38 C39 C44 C46 105.3(7) . . . . ?
C34 C39 C44 C46 -72.7(8) . . . . ?
Ti3 O5 C45 C50 57.9(10) . . . . ?
Ti3 O5 C45 C46 -123.3(7) . . . . ?
O5 C45 C46 C47 179.7(5) . . . . ?
C50 C45 C46 C47 -1.5(9) . . . . ?
O5 C45 C46 C44 -0.9(8) . . . . ?
C50 C45 C46 C44 177.8(6) . . . . ?
C39 C44 C46 C47 -43.1(8) . . . . ?
C39 C44 C46 C45 137.6(6) . . . . ?
C45 C46 C47 C48 2.3(9) . . . . ?
C44 C46 C47 C48 -177.0(6) . . . . ?
C46 C47 C48 C49 -1.8(10) . . . . ?
C46 C47 C48 C51 -179.0(6) . . . . ?
C47 C48 C49 C50 0.3(9) . . . . ?
C51 C48 C49 C50 177.4(6) . . . . ?
O5 C45 C50 C49 178.9(5) . . . . ?
C46 C45 C50 C49 0.2(9) . . . . ?
O5 C45 C50 C55 -1.1(9) . . . . ?
C46 C45 C50 C55 -179.8(6) . . . . ?
C48 C49 C50 C45 0.4(9) . . . . ?
C48 C49 C50 C55 -179.6(6) . . . . ?
C47 C48 C51 C53 61.3(9) . . . . ?
C49 C48 C51 C53 -115.7(8) . . . . ?
C47 C48 C51 C54 -176.8(6) . . . . ?
C49 C48 C51 C54 6.1(9) . . . . ?
C47 C48 C51 C52 -58.8(8) . . . . ?
C49 C48 C51 C52 124.1(7) . . . . ?
C45 C50 C55 C57 -92.3(7) . . . . ?
C49 C50 C55 C57 87.7(7) . . . . ?
Ti3 O6 C56 C57 -33.5(16) . . . . ?
Ti3 O6 C56 C61 147.1(10) . . . . ?
O6 C56 C57 C58 -175.8(5) . . . . ?
C61 C56 C57 C58 3.5(9) . . . . ?
O6 C56 C57 C55 6.6(9) . . . . ?
C61 C56 C57 C55 -174.1(6) . . . . ?
C50 C55 C57 C58 -98.8(7) . . . . ?
C50 C55 C57 C56 78.8(7) . . . . ?
C56 C57 C58 C59 -0.8(10) . . . . ?
C55 C57 C58 C59 176.9(6) . . . . ?
C57 C58 C59 C60 -1.1(10) . . . . ?
C57 C58 C59 C62 177.0(7) . . . . ?
C58 C59 C60 C61 0.2(10) . . . . ?
C62 C59 C60 C61 -177.9(7) . . . . ?
C59 C60 C61 C56 2.4(10) . . . . ?
C59 C60 C61 C66 -174.5(6) . . . . ?
O6 C56 C61 C60 175.0(6) . . . . ?
C57 C56 C61 C60 -4.3(9) . . . . ?
O6 C56 C61 C66 -8.1(9) . . . . ?
C57 C56 C61 C66 172.6(6) . . . . ?
C60 C59 C62 C63 -174.2(7) . . . . ?
C58 C59 C62 C63 7.8(11) . . . . ?
C60 C59 C62 C65 65.5(9) . . . . ?
C58 C59 C62 C65 -112.5(8) . . . . ?
C60 C59 C62 C64 -53.5(9) . . . . ?
C58 C59 C62 C64 128.5(7) . . . . ?
C60 C61 C66 C68 -63.5(8) . . . . ?
C56 C61 C66 C68 119.7(6) . . . . ?
Ti4 O7 C67 C72 59.6(10) . . . . ?
Ti4 O7 C67 C68 -120.2(6) . . . . ?
O7 C67 C68 C69 175.3(6) . . . . ?
C72 C67 C68 C69 -4.5(10) . . . . ?
O7 C67 C68 C66 -4.1(9) . . . . ?
C72 C67 C68 C66 176.1(6) . . . . ?
C61 C66 C68 C69 84.8(8) . . . . ?
C61 C66 C68 C67 -95.8(7) . . . . ?
C67 C68 C69 C70 2.9(10) . . . . ?
C66 C68 C69 C70 -177.8(6) . . . . ?
C68 C69 C70 C71 0.1(11) . . . . ?
C68 C69 C70 C73 -176.8(7) . . . . ?
C69 C70 C71 C72 -1.7(11) . . . . ?
C73 C70 C71 C72 175.2(7) . . . . ?
C70 C71 C72 C67 0.1(11) . . . . ?
C70 C71 C72 C77 -175.6(7) . . . . ?
O7 C67 C72 C71 -176.7(6) . . . . ?
C68 C67 C72 C71 3.1(10) . . . . ?
O7 C67 C72 C77 -1.1(10) . . . . ?
C68 C67 C72 C77 178.7(6) . . . . ?
C71 C70 C73 C76X -98.6(18) . . . . ?
C69 C70 C73 C76X 78.2(18) . . . . ?
C71 C70 C73 C75 176.5(15) . . . . ?
C69 C70 C73 C75 -6.8(16) . . . . ?
C71 C70 C73 C74 47.3(13) . . . . ?
C69 C70 C73 C74 -136.0(11) . . . . ?
C71 C70 C73 C74X 28.7(16) . . . . ?
C69 C70 C73 C74X -154.6(15) . . . . ?
C71 C70 C73 C75X 139.4(19) . . . . ?
C69 C70 C73 C75X -43.9(19) . . . . ?
C71 C70 C73 C76 -71.7(14) . . . . ?
C69 C70 C73 C76 105.0(13) . . . . ?
C71 C72 C77 C79 80.0(8) . . . . ?
C67 C72 C77 C79 -95.5(7) . . . . ?
Ti4 O8 C78 C79 -42.8(14) . . . . ?
Ti4 O8 C78 C83 136.2(10) . . . . ?
O8 C78 C79 C80 -179.9(5) . . . . ?
C83 C78 C79 C80 1.2(9) . . . . ?
O8 C78 C79 C77 5.4(9) . . . . ?
C83 C78 C79 C77 -173.6(6) . . . . ?
C72 C77 C79 C78 83.0(7) . . . . ?
C72 C77 C79 C80 -91.7(7) . . . . ?
C78 C79 C80 C81 -3.3(9) . . . . ?
C77 C79 C80 C81 171.6(6) . . . . ?
C79 C80 C81 C82 3.1(9) . . . . ?
C79 C80 C81 C84 -172.3(6) . . . . ?
C80 C81 C82 C83 -0.8(10) . . . . ?
C84 C81 C82 C83 174.6(6) . . . . ?
C81 C82 C83 C78 -1.2(10) . . . . ?
C81 C82 C83 C88 179.8(6) . . . . ?
O8 C78 C83 C82 -178.0(5) . . . . ?
C79 C78 C83 C82 1.0(9) . . . . ?
O8 C78 C83 C88 1.1(9) . . . . ?
C79 C78 C83 C88 -180.0(6) . . . . ?
C82 C81 C84 C87 -66.4(8) . . . . ?
C80 C81 C84 C87 108.9(7) . . . . ?
C82 C81 C84 C85 52.3(8) . . . . ?
C80 C81 C84 C85 -132.5(6) . . . . ?
C82 C81 C84 C86 174.4(6) . . . . ?
C80 C81 C84 C86 -10.3(9) . . . . ?
C1 C2 C88 C83 81.3(7) . . . . ?
C3 C2 C88 C83 -92.5(8) . . . . ?
C82 C83 C88 C2 49.3(8) . . . . ?
C78 C83 C88 C2 -129.7(6) . . . . ?
O10 Ti5 O9 C89 34.5(10) . . . . ?
F13 Ti5 O9 C89 133.5(10) . . . . ?
F14 Ti5 O9 C89 -100.5(13) . . . . ?
F15 Ti5 O9 C89 -137.1(10) . . . . ?
F11 Ti5 O9 C89 -53.5(10) . . . . ?
O9 Ti5 O10 C100 -41.7(6) . . . . ?
F13 Ti5 O10 C100 -140.8(6) . . . . ?
F14 Ti5 O10 C100 130.2(6) . . . . ?
F15 Ti5 O10 C100 92.0(10) . . . . ?
F11 Ti5 O10 C100 46.8(6) . . . . ?
O12 Ti6 O11 C111 37.9(7) . . . . ?
F16 Ti6 O11 C111 136.6(7) . . . . ?
F14 Ti6 O11 C111 -134.1(7) . . . . ?
F17 Ti6 O11 C111 -83.5(11) . . . . ?
F9 Ti6 O11 C111 -52.7(7) . . . . ?
O11 Ti6 O12 C122 -27.1(9) . . . . ?
F16 Ti6 O12 C122 -127.1(9) . . . . ?
F14 Ti6 O12 C122 105.9(12) . . . . ?
F17 Ti6 O12 C122 142.7(9) . . . . ?
F9 Ti6 O12 C122 59.8(9) . . . . ?
O14 Ti7 O13 C133 -35.3(7) . . . . ?
F18 Ti7 O13 C133 -134.7(7) . . . . ?
F17 Ti7 O13 C133 54.3(7) . . . . ?
F10 Ti7 O13 C133 139.5(7) . . . . ?
O13 Ti7 O14 C144 33.4(10) . . . . ?
F18 Ti7 O14 C144 132.0(9) . . . . ?
F17 Ti7 O14 C144 -56.6(10) . . . . ?
F19 Ti7 O14 C144 -141.5(10) . . . . ?
O16 Ti8 O15 C155 -47.3(8) . . . . ?
F20 Ti8 O15 C155 -144.1(8) . . . . ?
F15 Ti8 O15 C155 42.4(8) . . . . ?
F19 Ti8 O15 C155 129.9(8) . . . . ?
O15 Ti8 O16 C166 42.6(7) . . . . ?
F20 Ti8 O16 C166 142.9(7) . . . . ?
F15 Ti8 O16 C166 -47.4(7) . . . . ?
F12 Ti8 O16 C166 -131.7(7) . . . . ?
Ti5 O9 C89 C94 -65.0(12) . . . . ?
Ti5 O9 C89 C90 116.9(10) . . . . ?
O9 C89 C90 C91 176.5(5) . . . . ?
C94 C89 C90 C91 -1.5(9) . . . . ?
O9 C89 C90 C176 -2.3(9) . . . . ?
C94 C89 C90 C176 179.7(6) . . . . ?
C89 C90 C91 C92 -2.8(10) . . . . ?
C176 C90 C91 C92 175.9(6) . . . . ?
C90 C91 C92 C93 5.4(10) . . . . ?
C90 C91 C92 C95 -175.3(6) . . . . ?
C91 C92 C93 C94 -3.8(10) . . . . ?
C95 C92 C93 C94 176.8(6) . . . . ?
C92 C93 C94 C89 -0.2(10) . . . . ?
C92 C93 C94 C99 174.2(6) . . . . ?
O9 C89 C94 C93 -175.1(5) . . . . ?
C90 C89 C94 C93 3.0(10) . . . . ?
O9 C89 C94 C99 10.5(9) . . . . ?
C90 C89 C94 C99 -171.4(6) . . . . ?
C93 C92 C95 C98 60.1(11) . . . . ?
C91 C92 C95 C98 -119.2(10) . . . . ?
C93 C92 C95 C97 -65.6(11) . . . . ?
C91 C92 C95 C97 115.1(10) . . . . ?
C93 C92 C95 C96 177.3(8) . . . . ?
C91 C92 C95 C96 -2.0(11) . . . . ?
C93 C94 C99 C101 -93.7(7) . . . . ?
C89 C94 C99 C101 80.5(8) . . . . ?
Ti5 O10 C100 C101 74.7(8) . . . . ?
Ti5 O10 C100 C105 -106.5(7) . . . . ?
O10 C100 C101 C102 178.0(6) . . . . ?
C105 C100 C101 C102 -0.7(10) . . . . ?
O10 C100 C101 C99 -5.2(10) . . . . ?
C105 C100 C101 C99 176.1(6) . . . . ?
C94 C99 C101 C102 82.5(8) . . . . ?
C94 C99 C101 C100 -94.3(8) . . . . ?
C100 C101 C102 C103 1.8(11) . . . . ?
C99 C101 C102 C103 -175.0(7) . . . . ?
C101 C102 C103 C104 -1.2(11) . . . . ?
C101 C102 C103 C106 -179.3(7) . . . . ?
C102 C103 C104 C105 -0.6(11) . . . . ?
C106 C103 C104 C105 177.6(7) . . . . ?
C103 C104 C105 C100 1.6(10) . . . . ?
C103 C104 C105 C110 -175.9(6) . . . . ?
O10 C100 C105 C104 -179.7(6) . . . . ?
C101 C100 C105 C104 -0.9(10) . . . . ?
O10 C100 C105 C110 -2.2(10) . . . . ?
C101 C100 C105 C110 176.6(6) . . . . ?
C104 C103 C106 C107 178.0(7) . . . . ?
C102 C103 C106 C107 -3.9(11) . . . . ?
C104 C103 C106 C109 58.5(9) . . . . ?
C102 C103 C106 C109 -123.4(8) . . . . ?
C104 C103 C106 C108 -62.1(9) . . . . ?
C102 C103 C106 C108 116.0(8) . . . . ?
C104 C105 C110 C112 82.8(8) . . . . ?
C100 C105 C110 C112 -94.7(8) . . . . ?
Ti6 O11 C111 C112 108.1(7) . . . . ?
Ti6 O11 C111 C116 -74.0(9) . . . . ?
O11 C111 C112 C113 175.6(5) . . . . ?
C116 C111 C112 C113 -2.2(9) . . . . ?
O11 C111 C112 C110 -5.4(9) . . . . ?
C116 C111 C112 C110 176.8(5) . . . . ?
C105 C110 C112 C113 -73.3(8) . . . . ?
C105 C110 C112 C111 107.7(7) . . . . ?
C111 C112 C113 C114 -2.9(10) . . . . ?
C110 C112 C113 C114 178.1(6) . . . . ?
C112 C113 C114 C115 5.6(10) . . . . ?
C112 C113 C114 C117 -175.9(6) . . . . ?
C113 C114 C115 C116 -3.4(10) . . . . ?
C117 C114 C115 C116 178.1(6) . . . . ?
C114 C115 C116 C111 -1.4(10) . . . . ?
C114 C115 C116 C121 175.9(6) . . . . ?
O11 C111 C116 C115 -173.6(5) . . . . ?
C112 C111 C116 C115 4.2(9) . . . . ?
O11 C111 C116 C121 9.0(8) . . . . ?
C112 C111 C116 C121 -173.1(6) . . . . ?
C115 C114 C117 C119 -52.7(9) . . . . ?
C113 C114 C117 C119 128.9(8) . . . . ?
C115 C114 C117 C19X -8.4(15) . . . . ?
C113 C114 C117 C19X 173.2(13) . . . . ?
C115 C114 C117 C20X 119.4(14) . . . . ?
C113 C114 C117 C20X -59.0(14) . . . . ?
C115 C114 C117 C118 -179.1(9) . . . . ?
C113 C114 C117 C118 2.5(11) . . . . ?
C115 C114 C117 C18X -126.3(14) . . . . ?
C113 C114 C117 C18X 55.3(16) . . . . ?
C115 C114 C117 C120 64.3(10) . . . . ?
C113 C114 C117 C120 -114.1(8) . . . . ?
C115 C116 C121 C123 -89.2(8) . . . . ?
C111 C116 C121 C123 88.0(7) . . . . ?
Ti6 O12 C122 C127 -122.3(8) . . . . ?
Ti6 O12 C122 C123 57.0(11) . . . . ?
O12 C122 C123 C124 177.0(5) . . . . ?
C127 C122 C123 C124 -3.8(9) . . . . ?
O12 C122 C123 C121 -3.4(9) . . . . ?
C127 C122 C123 C121 175.9(6) . . . . ?
C116 C121 C123 C122 -89.3(8) . . . . ?
C116 C121 C123 C124 90.4(7) . . . . ?
C122 C123 C124 C125 2.8(9) . . . . ?
C121 C123 C124 C125 -176.9(6) . . . . ?
C123 C124 C125 C126 -0.1(9) . . . . ?
C123 C124 C125 C128 -177.4(6) . . . . ?
C124 C125 C126 C127 -1.9(9) . . . . ?
C128 C125 C126 C127 175.5(6) . . . . ?
C125 C126 C127 C122 1.0(9) . . . . ?
C125 C126 C127 C132 179.8(6) . . . . ?
O12 C122 C127 C126 -178.8(5) . . . . ?
C123 C122 C127 C126 2.0(9) . . . . ?
O12 C122 C127 C132 2.4(9) . . . . ?
C123 C122 C127 C132 -176.9(6) . . . . ?
C124 C125 C128 C131 -132.9(8) . . . . ?
C126 C125 C128 C131 49.8(9) . . . . ?
C124 C125 C128 C130 107.5(8) . . . . ?
C126 C125 C128 C130 -69.7(9) . . . . ?
C124 C125 C128 C129 -10.4(10) . . . . ?
C126 C125 C128 C129 172.3(7) . . . . ?
C126 C127 C132 C134 96.3(7) . . . . ?
C122 C127 C132 C134 -84.9(7) . . . . ?
Ti7 O13 C133 C134 -112.3(7) . . . . ?
Ti7 O13 C133 C138 68.1(9) . . . . ?
O13 C133 C134 C135 -176.2(5) . . . . ?
C138 C133 C134 C135 3.4(9) . . . . ?
O13 C133 C134 C132 -1.4(9) . . . . ?
C138 C133 C134 C132 178.2(6) . . . . ?
C127 C132 C134 C135 -42.3(8) . . . . ?
C127 C132 C134 C133 143.1(6) . . . . ?
C133 C134 C135 C136 -0.5(9) . . . . ?
C132 C134 C135 C136 -175.4(6) . . . . ?
C134 C135 C136 C137 -1.3(10) . . . . ?
C134 C135 C136 C139 176.9(6) . . . . ?
C135 C136 C137 C138 0.3(10) . . . . ?
C139 C136 C137 C138 -177.9(6) . . . . ?
C136 C137 C138 C133 2.4(10) . . . . ?
C136 C137 C138 C143 -177.5(6) . . . . ?
O13 C133 C138 C137 175.4(6) . . . . ?
C134 C133 C138 C137 -4.3(9) . . . . ?
O13 C133 C138 C143 -4.8(9) . . . . ?
C134 C133 C138 C143 175.6(6) . . . . ?
C137 C136 C139 C140 177.5(7) . . . . ?
C135 C136 C139 C140 -0.5(10) . . . . ?
C137 C136 C139 C141 -60.9(9) . . . . ?
C135 C136 C139 C141 121.0(7) . . . . ?
C137 C136 C139 C142 58.7(8) . . . . ?
C135 C136 C139 C142 -119.3(7) . . . . ?
C137 C138 C143 C145 86.0(7) . . . . ?
C133 C138 C143 C145 -93.9(7) . . . . ?
Ti7 O14 C144 C149 112.9(9) . . . . ?
Ti7 O14 C144 C145 -68.4(12) . . . . ?
O14 C144 C145 C146 -172.7(6) . . . . ?
C149 C144 C145 C146 6.0(10) . . . . ?
O14 C144 C145 C143 12.2(9) . . . . ?
C149 C144 C145 C143 -169.1(6) . . . . ?
C138 C143 C145 C146 -93.7(8) . . . . ?
C138 C143 C145 C144 81.2(8) . . . . ?
C144 C145 C146 C147 -0.8(11) . . . . ?
C143 C145 C146 C147 174.1(7) . . . . ?
C145 C146 C147 C148 -4.3(11) . . . . ?
C145 C146 C147 C150 177.2(7) . . . . ?
C146 C147 C148 C149 4.7(11) . . . . ?
C150 C147 C148 C149 -176.9(7) . . . . ?
C147 C148 C149 C144 0.2(10) . . . . ?
C147 C148 C149 C154 -176.8(6) . . . . ?
O14 C144 C149 C148 173.1(6) . . . . ?
C145 C144 C149 C148 -5.6(10) . . . . ?
O14 C144 C149 C154 -9.9(9) . . . . ?
C145 C144 C149 C154 171.4(6) . . . . ?
C146 C147 C150 C152 -170.7(8) . . . . ?
C148 C147 C150 C152 10.9(11) . . . . ?
C146 C147 C150 C151 67.9(10) . . . . ?
C148 C147 C150 C151 -110.5(8) . . . . ?
C146 C147 C150 C153 -51.4(9) . . . . ?
C148 C147 C150 C153 130.3(8) . . . . ?
C148 C149 C154 C156 -63.2(9) . . . . ?
C144 C149 C154 C156 119.9(7) . . . . ?
Ti8 O15 C155 C156 -104.6(8) . . . . ?
Ti8 O15 C155 C160 75.5(10) . . . . ?
O15 C155 C156 C157 177.4(6) . . . . ?
C160 C155 C156 C157 -2.7(10) . . . . ?
O15 C155 C156 C154 -3.9(10) . . . . ?
C160 C155 C156 C154 176.0(6) . . . . ?
C149 C154 C156 C157 79.5(8) . . . . ?
C149 C154 C156 C155 -99.2(8) . . . . ?
C155 C156 C157 C158 3.2(10) . . . . ?
C154 C156 C157 C158 -175.5(6) . . . . ?
C156 C157 C158 C159 -0.4(10) . . . . ?
C156 C157 C158 C161 178.1(7) . . . . ?
C157 C158 C159 C160 -3.1(10) . . . . ?
C161 C158 C159 C160 178.4(7) . . . . ?
C158 C159 C160 C155 3.6(10) . . . . ?
C158 C159 C160 C165 -172.7(6) . . . . ?
O15 C155 C160 C159 179.3(6) . . . . ?
C156 C155 C160 C159 -0.5(10) . . . . ?
O15 C155 C160 C165 -4.4(10) . . . . ?
C156 C155 C160 C165 175.7(6) . . . . ?
C159 C158 C161 C162 -173.8(8) . . . . ?
C157 C158 C161 C162 7.8(11) . . . . ?
C159 C158 C161 C163 68.7(9) . . . . ?
C157 C158 C161 C163 -109.7(8) . . . . ?
C159 C158 C161 C164 -51.9(10) . . . . ?
C157 C158 C161 C164 129.6(8) . . . . ?
C159 C160 C165 C167 86.2(8) . . . . ?
C155 C160 C165 C167 -90.0(7) . . . . ?
Ti8 O16 C166 C167 -72.8(10) . . . . ?
Ti8 O16 C166 C171 108.9(8) . . . . ?
O16 C166 C167 C168 -180.0(7) . . . . ?
C171 C166 C167 C168 -1.7(12) . . . . ?
O16 C166 C167 C165 8.8(11) . . . . ?
C171 C166 C167 C165 -173.0(7) . . . . ?
C160 C165 C167 C166 88.1(9) . . . . ?
C160 C165 C167 C168 -83.3(8) . . . . ?
C166 C167 C168 C169 0.6(13) . . . . ?
C165 C167 C168 C169 172.2(8) . . . . ?
C167 C168 C169 C170 0.5(13) . . . . ?
C167 C168 C169 C172 176.9(8) . . . . ?
C168 C169 C170 C171 -0.5(12) . . . . ?
C172 C169 C170 C171 -177.0(8) . . . . ?
C167 C166 C171 C170 1.6(11) . . . . ?
O16 C166 C171 C170 179.9(6) . . . . ?
C167 C166 C171 C176 -178.6(7) . . . . ?
O16 C166 C171 C176 -0.3(10) . . . . ?
C169 C170 C171 C166 -0.5(11) . . . . ?
C169 C170 C171 C176 179.8(7) . . . . ?
C170 C169 C172 C175 81.1(10) . . . . ?
C168 C169 C172 C175 -95.1(10) . . . . ?
C170 C169 C172 C173 -157.5(8) . . . . ?
C168 C169 C172 C173 26.3(12) . . . . ?
C170 C169 C172 C174 -38.5(12) . . . . ?
C168 C169 C172 C174 145.2(9) . . . . ?
C91 C90 C176 C171 -95.2(7) . . . . ?
C89 C90 C176 C171 83.5(7) . . . . ?
C166 C171 C176 C90 -143.8(7) . . . . ?
C170 C171 C176 C90 35.9(9) . . . . ?
Na2 N2 C179 C180 -154(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C180 H18F F20 0.98 2.22 2.800(9) 116.2 . yes
C180 H18F O16 0.98 2.54 3.326(11) 137.2 . yes
C184 H18K O9 0.98 2.63 3.380(10) 133.3 . yes
C186 H18M F5 0.98 2.16 3.044(11) 149.3 . yes

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.076



#===END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        acetonitrile
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1973135'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C92 H110 Cl4 N2 O10 Ti4, C98 H123 Cl6 N5 O9 Ti3, O H2, 11(C2 H3 N)'
_chemical_formula_sum            'C212 H268 Cl10 N18 O20 Ti7'
_chemical_formula_weight         4078.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.0637(2)
_cell_length_b                   20.6914(3)
_cell_length_c                   31.5620(2)
_cell_angle_alpha                103.4502(9)
_cell_angle_beta                 97.2290(8)
_cell_angle_gamma                99.0055(11)
_cell_volume                     11168.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31035
_cell_measurement_theta_min      2.9300
_cell_measurement_theta_max      69.7080

_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             4300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.619
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_collimation    0.3
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            204131
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             40624
_reflns_number_gt                26722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1343P)²+8.5381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40624
_refine_ls_number_parameters     2353
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2416
_refine_ls_wR_factor_gt          0.2159
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.66051(4) 0.18595(5) 0.79935(3) 0.0487(2) Uani 1 1 d . . . . .
Ti2 Ti 0.78307(4) 0.15206(4) 0.73584(2) 0.04235(19) Uani 1 1 d . . . . .
Ti3 Ti 0.62447(4) 0.11414(4) 0.68159(2) 0.04244(19) Uani 1 1 d . . . . .
Ti4 Ti 0.73746(4) 0.18897(4) 0.62907(2) 0.04301(19) Uani 1 1 d . . . . .
Cl1 Cl 0.65856(7) 0.28652(8) 0.77961(5) 0.0666(4) Uani 1 1 d . . . . .
Cl2 Cl 0.81172(12) 0.05646(12) 0.73761(8) 0.1147(7) Uani 1 1 d . . . . .
Cl3 Cl 0.61019(9) 0.00378(8) 0.65353(6) 0.0828(4) Uani 1 1 d . . . . .
Cl4 Cl 0.72239(6) 0.29392(6) 0.66560(4) 0.0563(3) Uani 1 1 d . . . . .
O1 O 0.56136(16) 0.16774(17) 0.80330(10) 0.0507(8) Uani 1 1 d . . . . .
O2 O 0.69652(16) 0.21437(16) 0.85761(9) 0.0462(7) Uani 1 1 d . . . . .
O3 O 0.78212(16) 0.19859(16) 0.79678(9) 0.0458(7) Uani 1 1 d . . . . .
O4 O 0.86854(16) 0.20273(16) 0.73110(9) 0.0450(7) Uani 1 1 d . . . . .
O5 O 0.83687(15) 0.21339(16) 0.62483(9) 0.0439(7) Uani 1 1 d . . . . .
O6 O 0.69789(15) 0.18376(15) 0.57236(9) 0.0417(7) Uani 1 1 d . . . . .
O7 O 0.61685(15) 0.15080(16) 0.63075(9) 0.0426(7) Uani 1 1 d . . . . .
O8 O 0.53367(16) 0.12600(16) 0.69380(9) 0.0446(7) Uani 1 1 d . . . . .
O9 O 0.67291(16) 0.13655(19) 0.74056(10) 0.0545(8) Uani 1 1 d . . . . .
O10 O 0.73289(16) 0.14720(17) 0.67839(9) 0.0475(7) Uani 1 1 d . . . . .
C1 C 0.5060(2) 0.1409(3) 0.82424(15) 0.0515(12) Uani 1 1 d . . . . .
C2 C 0.4473(3) 0.0890(3) 0.79789(16) 0.0568(13) Uani 1 1 d . . . . .
C3 C 0.3910(3) 0.0615(3) 0.81801(18) 0.0753(18) Uani 1 1 d . . . . .
H3 H 0.351325 0.026055 0.800508 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3906(4) 0.0841(4) 0.86324(19) 0.085(2) Uani 1 1 d . . . . .
C5 C 0.4497(3) 0.1333(4) 0.88744(18) 0.0760(18) Uani 1 1 d . . . . .
H5 H 0.451223 0.147624 0.918452 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5085(3) 0.1643(3) 0.86952(16) 0.0563(13) Uani 1 1 d . . . . .
C7 C 0.3206(4) 0.0563(5) 0.8831(2) 0.103(3) Uani 1 1 d . . . . .
C8 C 0.3140(5) -0.0217(5) 0.8722(3) 0.123(3) Uani 1 1 d . . . . .
H8A H 0.361362 -0.032474 0.885002 0.185 Uiso 1 1 calc R U . . .
H8B H 0.304687 -0.040304 0.840072 0.185 Uiso 1 1 calc R U . . .
H8C H 0.271648 -0.041548 0.884664 0.185 Uiso 1 1 calc R U . . .
C9 C 0.2480(4) 0.0744(6) 0.8594(3) 0.130(4) Uani 1 1 d . . . . .
H9A H 0.202747 0.053191 0.868779 0.194 Uiso 1 1 calc R U . . .
H9B H 0.244013 0.057781 0.827287 0.194 Uiso 1 1 calc R U . . .
H9C H 0.252016 0.123692 0.867201 0.194 Uiso 1 1 calc R U . . .
C10 C 0.3304(5) 0.0858(5) 0.9315(3) 0.119(3) Uani 1 1 d . . . . .
H10A H 0.377968 0.077451 0.945911 0.178 Uiso 1 1 calc R U . . .
H10B H 0.287573 0.064771 0.943055 0.178 Uiso 1 1 calc R U . . .
H10C H 0.332055 0.134701 0.937460 0.178 Uiso 1 1 calc R U . . .
C11 C 0.5696(3) 0.2200(3) 0.89973(16) 0.0566(13) Uani 1 1 d . . . . .
H11A H 0.548274 0.243337 0.925110 0.068 Uiso 1 1 calc R U . . .
H11B H 0.586621 0.253647 0.883491 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6982(3) 0.1894(3) 0.89412(15) 0.0492(11) Uani 1 1 d . . . . .
C13 C 0.6375(3) 0.1926(3) 0.91672(15) 0.0557(13) Uani 1 1 d . . . . .
C14 C 0.6410(3) 0.1677(3) 0.95434(16) 0.0615(14) Uani 1 1 d . . . . .
H14 H 0.600197 0.169279 0.970614 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7030(3) 0.1403(3) 0.96880(18) 0.0699(16) Uani 1 1 d . . . . .
C16 C 0.7600(3) 0.1361(3) 0.94314(16) 0.0606(14) Uani 1 1 d . . . . .
H16 H 0.801346 0.115997 0.951599 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7588(3) 0.1603(3) 0.90561(15) 0.0510(11) Uani 1 1 d . . . . .
C18 C 0.7073(4) 0.1164(4) 1.0114(2) 0.0939(19) Uani 1 1 d D U . . .
C19 C 0.7083(9) 0.0428(6) 1.0017(4) 0.117(4) Uani 0.624(10) 1 d D U P A 1
H19A H 0.711023 0.028503 1.029298 0.175 Uiso 0.624(10) 1 calc R U P A 1
H19B H 0.661772 0.017437 0.981459 0.175 Uiso 0.624(10) 1 calc R U P A 1
H19C H 0.752667 0.033794 0.988035 0.175 Uiso 0.624(10) 1 calc R U P A 1
C20 C 0.6464(6) 0.1366(7) 1.0389(3) 0.093(3) Uani 0.624(10) 1 d D U P A 1
H20A H 0.648327 0.185492 1.044295 0.140 Uiso 0.624(10) 1 calc R U P A 1
H20B H 0.596052 0.112238 1.022847 0.140 Uiso 0.624(10) 1 calc R U P A 1
H20C H 0.655929 0.125008 1.067258 0.140 Uiso 0.624(10) 1 calc R U P A 1
C21 C 0.7840(6) 0.1587(8) 1.0431(3) 0.099(4) Uani 0.624(10) 1 d D U P A 1
H21A H 0.782803 0.207144 1.049206 0.149 Uiso 0.624(10) 1 calc R U P A 1
H21B H 0.788760 0.145080 1.070862 0.149 Uiso 0.624(10) 1 calc R U P A 1
H21C H 0.827644 0.149832 1.028560 0.149 Uiso 0.624(10) 1 calc R U P A 1
C19X C 0.6369(11) 0.0549(11) 1.0004(7) 0.112(6) Uani 0.376(10) 1 d D U P A 2
H19D H 0.641787 0.020691 0.974167 0.169 Uiso 0.376(10) 1 calc R U P A 2
H19E H 0.635939 0.034691 1.025568 0.169 Uiso 0.376(10) 1 calc R U P A 2
H19F H 0.589573 0.071415 0.994780 0.169 Uiso 0.376(10) 1 calc R U P A 2
C20X C 0.7017(14) 0.1677(10) 1.0500(5) 0.114(5) Uani 0.376(10) 1 d D U P A 2
H20D H 0.704871 0.149046 1.075812 0.171 Uiso 0.376(10) 1 calc R U P A 2
H20E H 0.743486 0.206513 1.054843 0.171 Uiso 0.376(10) 1 calc R U P A 2
H20F H 0.653014 0.182475 1.045425 0.171 Uiso 0.376(10) 1 calc R U P A 2
C21X C 0.7769(10) 0.0815(12) 1.0186(6) 0.101(5) Uani 0.376(10) 1 d D U P A 2
H21D H 0.777915 0.047311 0.991509 0.152 Uiso 0.376(10) 1 calc R U P A 2
H21E H 0.823927 0.115609 1.025981 0.152 Uiso 0.376(10) 1 calc R U P A 2
H21F H 0.772340 0.059812 1.042890 0.152 Uiso 0.376(10) 1 calc R U P A 2
C22 C 0.8185(3) 0.1525(3) 0.87634(15) 0.0514(11) Uani 1 1 d . . . . .
H22A H 0.794667 0.121469 0.847263 0.062 Uiso 1 1 calc R U . . .
H22B H 0.857939 0.131553 0.889755 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8394(2) 0.2395(2) 0.83054(13) 0.0434(10) Uani 1 1 d . . . . .
C24 C 0.8563(2) 0.2190(2) 0.86934(14) 0.0437(10) Uani 1 1 d . . . . .
C25 C 0.9089(2) 0.2632(3) 0.90413(14) 0.0473(11) Uani 1 1 d . . . . .
H25 H 0.920262 0.249604 0.930588 0.057 Uiso 1 1 calc R U . . .
C26 C 0.9452(3) 0.3261(3) 0.90177(14) 0.0489(11) Uani 1 1 d . . . . .
C27 C 0.9291(2) 0.3437(3) 0.86209(14) 0.0477(11) Uani 1 1 d . . . . .
H27 H 0.955037 0.385743 0.859248 0.057 Uiso 1 1 calc R U . . .
C28 C 0.8762(2) 0.3019(2) 0.82631(14) 0.0443(10) Uani 1 1 d . . . . .
C29 C 1.0023(3) 0.3742(3) 0.94067(16) 0.0600(13) Uani 1 1 d . . . . .
C30 C 0.9952(4) 0.3581(4) 0.98328(17) 0.084(2) Uani 1 1 d . . . . .
H30A H 0.942511 0.356194 0.988193 0.126 Uiso 1 1 calc R U . . .
H30B H 1.028945 0.393253 1.007201 0.126 Uiso 1 1 calc R U . . .
H30C H 1.009476 0.314163 0.982761 0.126 Uiso 1 1 calc R U . . .
C31 C 1.0804(4) 0.3757(6) 0.9295(3) 0.139(4) Uani 1 1 d . . . . .
H31A H 1.115634 0.414155 0.950249 0.208 Uiso 1 1 calc R U . . .
H31B H 1.079860 0.380563 0.899339 0.208 Uiso 1 1 calc R U . . .
H31C H 1.096831 0.333505 0.931680 0.208 Uiso 1 1 calc R U . . .
C32 C 0.9883(7) 0.4467(4) 0.9455(3) 0.145(4) Uani 1 1 d . . . . .
H32A H 0.938755 0.449762 0.954618 0.218 Uiso 1 1 calc R U . . .
H32B H 0.988721 0.458250 0.917132 0.218 Uiso 1 1 calc R U . . .
H32C H 1.028380 0.478386 0.967897 0.218 Uiso 1 1 calc R U . . .
C33 C 0.8614(2) 0.3283(2) 0.78583(14) 0.0442(10) Uani 1 1 d . . . . .
H33A H 0.811454 0.303739 0.768175 0.053 Uiso 1 1 calc R U . . .
H33B H 0.858695 0.376838 0.795340 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9215(2) 0.2571(2) 0.72905(13) 0.0410(10) Uani 1 1 d . . . . .
C35 C 0.9219(2) 0.3203(2) 0.75713(14) 0.0435(10) Uani 1 1 d . . . . .
C36 C 0.9784(2) 0.3739(3) 0.75766(15) 0.0462(10) Uani 1 1 d . . . . .
H36 H 0.980000 0.416928 0.777019 0.055 Uiso 1 1 calc R U . . .
C37 C 1.0339(2) 0.3663(2) 0.73023(14) 0.0469(11) Uani 1 1 d . . . . .
C38 C 1.0282(2) 0.3032(2) 0.70118(14) 0.0447(10) Uani 1 1 d . . . . .
H38 H 1.063603 0.297934 0.681395 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9727(2) 0.2474(2) 0.69982(13) 0.0421(10) Uani 1 1 d . . . . .
C40 C 1.0977(3) 0.4280(3) 0.73452(17) 0.0580(13) Uani 1 1 d . . . . .
C41 C 1.1475(3) 0.4432(3) 0.78062(19) 0.0719(16) Uani 1 1 d . . . . .
H41A H 1.187022 0.483473 0.784760 0.108 Uiso 1 1 calc R U . . .
H41B H 1.171396 0.404436 0.782755 0.108 Uiso 1 1 calc R U . . .
H41C H 1.115682 0.451347 0.803537 0.108 Uiso 1 1 calc R U . . .
C42 C 1.1479(3) 0.4127(3) 0.69882(19) 0.0719(16) Uani 1 1 d . . . . .
H42A H 1.116901 0.403303 0.669484 0.108 Uiso 1 1 calc R U . . .
H42B H 1.170041 0.373206 0.701423 0.108 Uiso 1 1 calc R U . . .
H42C H 1.188758 0.451958 0.702851 0.108 Uiso 1 1 calc R U . . .
C43 C 1.0649(4) 0.4902(3) 0.7307(2) 0.0811(18) Uani 1 1 d . . . . .
H43A H 1.033383 0.481211 0.701585 0.122 Uiso 1 1 calc R U . . .
H43B H 1.106473 0.528747 0.734459 0.122 Uiso 1 1 calc R U . . .
H43C H 1.033676 0.500803 0.753743 0.122 Uiso 1 1 calc R U . . .
C44 C 0.9665(2) 0.1804(2) 0.66728(13) 0.0423(10) Uani 1 1 d . . . . .
H44A H 0.922082 0.148574 0.670692 0.051 Uiso 1 1 calc R U . . .
H44B H 1.012532 0.161784 0.674189 0.051 Uiso 1 1 calc R U . . .
C45 C 0.8928(2) 0.2030(2) 0.60004(13) 0.0411(10) Uani 1 1 d . . . . .
C46 C 0.9582(2) 0.1848(2) 0.61949(13) 0.0420(10) Uani 1 1 d . . . . .
C47 C 1.0144(2) 0.1706(3) 0.59431(14) 0.0466(11) Uani 1 1 d . . . . .
H47 H 1.058085 0.157385 0.607265 0.056 Uiso 1 1 calc R U . . .
C48 C 1.0086(3) 0.1751(3) 0.55061(15) 0.0511(11) Uani 1 1 d . . . . .
C49 C 0.9444(2) 0.1963(3) 0.53347(15) 0.0492(11) Uani 1 1 d . . . . .
H49 H 0.940638 0.201968 0.504302 0.059 Uiso 1 1 calc R U . . .
C50 C 0.8863(2) 0.2095(2) 0.55639(14) 0.0433(10) Uani 1 1 d . . . . .
C51 C 1.0670(3) 0.1569(4) 0.52140(18) 0.0693(16) Uani 1 1 d . . . . .
C52 C 1.1014(4) 0.2185(4) 0.5071(3) 0.101(3) Uani 1 1 d . . . . .
H52A H 1.127916 0.254175 0.533249 0.152 Uiso 1 1 calc R U . . .
H52B H 1.061022 0.235035 0.491484 0.152 Uiso 1 1 calc R U . . .
H52C H 1.137651 0.206035 0.487457 0.152 Uiso 1 1 calc R U . . .
C53 C 1.0259(4) 0.1017(5) 0.4781(2) 0.110(3) Uani 1 1 d . . . . .
H53A H 1.062841 0.091196 0.458550 0.165 Uiso 1 1 calc R U . . .
H53B H 0.985621 0.119089 0.462907 0.165 Uiso 1 1 calc R U . . .
H53C H 1.003519 0.060605 0.485794 0.165 Uiso 1 1 calc R U . . .
C54 C 1.1282(3) 0.1276(3) 0.54342(16) 0.0611(14) Uani 1 1 d . . . . .
H54A H 1.165026 0.117969 0.523649 0.092 Uiso 1 1 calc R U . . .
H54B H 1.105072 0.085630 0.549859 0.092 Uiso 1 1 calc R U . . .
H54C H 1.154149 0.160293 0.571037 0.092 Uiso 1 1 calc R U . . .
C55 C 0.8174(2) 0.2287(2) 0.53249(14) 0.0441(10) Uani 1 1 d . . . . .
H55A H 0.795491 0.259574 0.554225 0.053 Uiso 1 1 calc R U . . .
H55B H 0.834027 0.253193 0.510832 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6997(2) 0.1469(2) 0.53092(13) 0.0408(10) Uani 1 1 d . . . . .
C57 C 0.7572(2) 0.1676(2) 0.50884(13) 0.0406(9) Uani 1 1 d . . . . .
C58 C 0.7574(2) 0.1273(2) 0.46660(14) 0.0445(10) Uani 1 1 d . . . . .
H58 H 0.795857 0.140475 0.450645 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7033(2) 0.0687(2) 0.44713(13) 0.0452(10) Uani 1 1 d . . . . .
C60 C 0.6478(2) 0.0493(2) 0.47116(14) 0.0438(10) Uani 1 1 d . . . . .
H60 H 0.610842 0.009208 0.458251 0.053 Uiso 1 1 calc R U . . .
C61 C 0.6451(2) 0.0868(2) 0.51327(13) 0.0410(10) Uani 1 1 d . . . . .
C62 C 0.7009(3) 0.0241(3) 0.40026(15) 0.0561(12) Uani 1 1 d . . . . .
C63 C 0.7670(4) 0.0509(3) 0.37919(19) 0.0818(18) Uani 1 1 d . . . . .
H63A H 0.764510 0.097208 0.377413 0.123 Uiso 1 1 calc R U . . .
H63B H 0.763559 0.021827 0.349400 0.123 Uiso 1 1 calc R U . . .
H63C H 0.815276 0.050885 0.397241 0.123 Uiso 1 1 calc R U . . .
C64 C 0.7021(4) -0.0495(3) 0.40162(18) 0.0694(15) Uani 1 1 d . . . . .
H64A H 0.750276 -0.051492 0.418988 0.104 Uiso 1 1 calc R U . . .
H64B H 0.697183 -0.077785 0.371458 0.104 Uiso 1 1 calc R U . . .
H64C H 0.659726 -0.066040 0.415287 0.104 Uiso 1 1 calc R U . . .
C65 C 0.6252(4) 0.0248(3) 0.37166(17) 0.0734(17) Uani 1 1 d . . . . .
H65A H 0.582620 0.009300 0.385537 0.110 Uiso 1 1 calc R U . . .
H65B H 0.621048 -0.005370 0.342149 0.110 Uiso 1 1 calc R U . . .
H65C H 0.624004 0.070986 0.369151 0.110 Uiso 1 1 calc R U . . .
C66 C 0.5900(2) 0.0643(2) 0.54118(14) 0.0432(10) Uani 1 1 d . . . . .
H66A H 0.618775 0.054265 0.566921 0.052 Uiso 1 1 calc R U . . .
H66B H 0.555800 0.021763 0.523658 0.052 Uiso 1 1 calc R U . . .
C67 C 0.5542(2) 0.1547(2) 0.60164(13) 0.0392(9) Uani 1 1 d . . . . .
C68 C 0.5419(2) 0.1156(2) 0.55780(14) 0.0414(10) Uani 1 1 d . . . . .
C69 C 0.4838(2) 0.1247(2) 0.52795(14) 0.0426(10) Uani 1 1 d . . . . .
H69 H 0.476889 0.099715 0.497943 0.051 Uiso 1 1 calc R U . . .
C70 C 0.4350(2) 0.1694(2) 0.54026(14) 0.0422(10) Uani 1 1 d . . . . .
C71 C 0.4465(2) 0.2048(2) 0.58420(14) 0.0429(10) Uani 1 1 d . . . . .
H71 H 0.413176 0.234560 0.593513 0.051 Uiso 1 1 calc R U . . .
C72 C 0.5054(2) 0.1986(2) 0.61555(13) 0.0418(10) Uani 1 1 d . . . . .
C73 C 0.3715(2) 0.1768(3) 0.50535(15) 0.0493(11) Uani 1 1 d . . . . .
C74 C 0.4083(3) 0.2096(3) 0.47212(18) 0.0662(15) Uani 1 1 d . . . . .
H74A H 0.368595 0.212810 0.448925 0.099 Uiso 1 1 calc R U . . .
H74B H 0.442842 0.181903 0.458806 0.099 Uiso 1 1 calc R U . . .
H74C H 0.436982 0.255098 0.487492 0.099 Uiso 1 1 calc R U . . .
C75 C 0.3241(3) 0.1072(3) 0.48082(18) 0.0633(14) Uani 1 1 d . . . . .
H75A H 0.305523 0.083812 0.502212 0.095 Uiso 1 1 calc R U . . .
H75B H 0.355716 0.080406 0.463711 0.095 Uiso 1 1 calc R U . . .
H75C H 0.280835 0.112600 0.460796 0.095 Uiso 1 1 calc R U . . .
C76 C 0.3194(3) 0.2203(3) 0.52619(18) 0.0634(14) Uani 1 1 d . . . . .
H76A H 0.279661 0.224050 0.503169 0.095 Uiso 1 1 calc R U . . .
H76B H 0.348776 0.265543 0.541510 0.095 Uiso 1 1 calc R U . . .
H76C H 0.295819 0.199708 0.547430 0.095 Uiso 1 1 calc R U . . .
C77 C 0.5117(2) 0.2395(2) 0.66284(13) 0.0413(10) Uani 1 1 d . . . . .
H77A H 0.501972 0.285375 0.662998 0.050 Uiso 1 1 calc R U . . .
H77B H 0.563891 0.244497 0.678793 0.050 Uiso 1 1 calc R U . . .
C78 C 0.4705(2) 0.1515(2) 0.70281(13) 0.0415(10) Uani 1 1 d . . . . .
C79 C 0.4549(2) 0.2054(2) 0.68649(13) 0.0405(9) Uani 1 1 d . . . . .
C80 C 0.3865(2) 0.2258(2) 0.69169(14) 0.0444(10) Uani 1 1 d . . . . .
H80 H 0.374515 0.261945 0.680003 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3342(3) 0.1946(3) 0.71376(14) 0.0471(11) Uani 1 1 d . . . . .
C82 C 0.3546(2) 0.1427(3) 0.73142(14) 0.0474(11) Uani 1 1 d . . . . .
H82 H 0.320720 0.121629 0.747069 0.057 Uiso 1 1 calc R U . . .
C83 C 0.4227(2) 0.1208(2) 0.72694(13) 0.0444(10) Uani 1 1 d . . . . .
C84 C 0.2580(3) 0.2174(3) 0.71709(16) 0.0573(13) Uani 1 1 d . . . . .
C85 C 0.2182(3) 0.2148(4) 0.67109(18) 0.0688(15) Uani 1 1 d . . . . .
H85A H 0.248553 0.247317 0.658865 0.103 Uiso 1 1 calc R U . . .
H85B H 0.167899 0.226456 0.672932 0.103 Uiso 1 1 calc R U . . .
H85C H 0.212369 0.169108 0.651871 0.103 Uiso 1 1 calc R U . . .
C86 C 0.2060(4) 0.1740(4) 0.7391(3) 0.094(2) Uani 1 1 d . . . . .
H86A H 0.159263 0.191959 0.742036 0.141 Uiso 1 1 calc R U . . .
H86B H 0.232342 0.175164 0.768476 0.141 Uiso 1 1 calc R U . . .
H86C H 0.193124 0.127137 0.720911 0.141 Uiso 1 1 calc R U . . .
C87 C 0.2725(3) 0.2916(3) 0.74521(19) 0.0761(17) Uani 1 1 d . . . . .
H87A H 0.304829 0.320574 0.731555 0.114 Uiso 1 1 calc R U . . .
H87B H 0.297960 0.294504 0.775089 0.114 Uiso 1 1 calc R U . . .
H87C H 0.223885 0.306658 0.746778 0.114 Uiso 1 1 calc R U . . .
C88 C 0.4439(3) 0.0671(3) 0.74861(15) 0.0523(12) Uani 1 1 d . . . . .
H88A H 0.405862 0.024642 0.736230 0.063 Uiso 1 1 calc R U . . .
H88B H 0.494009 0.057931 0.742132 0.063 Uiso 1 1 calc R U . . .
N1 N 0.6559(2) 0.0803(2) 0.80919(11) 0.0464(9) Uani 1 1 d D U . . .
C89 C 0.6414(4) 0.0314(4) 0.8125(3) 0.092(2) Uani 1 1 d D U . . .
C90 C 0.6127(19) -0.0199(19) 0.8395(15) 0.176(11) Uani 0.46(4) 1 d D U P B 1
H90A H 0.598225 0.004814 0.866651 0.264 Uiso 0.46(4) 1 calc R U P B 1
H90B H 0.653487 -0.043541 0.847028 0.264 Uiso 0.46(4) 1 calc R U P B 1
H90C H 0.568560 -0.053014 0.821536 0.264 Uiso 0.46(4) 1 calc R U P B 1
C90X C 0.6205(17) -0.0461(8) 0.8058(16) 0.177(11) Uani 0.54(4) 1 d D U P B 2
H90D H 0.592556 -0.067218 0.775843 0.266 Uiso 0.54(4) 1 calc R U P B 2
H90E H 0.588612 -0.055934 0.827359 0.266 Uiso 0.54(4) 1 calc R U P B 2
H90F H 0.667056 -0.064251 0.810103 0.266 Uiso 0.54(4) 1 calc R U P B 2
N2 N 0.7619(2) 0.0855(2) 0.59781(12) 0.0504(9) Uani 1 1 d D . . . .
C91 C 0.7995(3) 0.0578(3) 0.57428(16) 0.0546(12) Uani 1 1 d D . . . .
C92 C 0.8443(3) 0.0255(3) 0.5440(2) 0.0717(16) Uani 1 1 d D . . . .
H92A H 0.820092 0.020604 0.513546 0.108 Uiso 1 1 calc R U . . .
H92B H 0.847847 -0.019360 0.548420 0.108 Uiso 1 1 calc R U . . .
H92C H 0.895471 0.053193 0.549439 0.108 Uiso 1 1 calc R U . . .
Ti5 Ti 0.88576(5) 0.57284(5) 0.84537(3) 0.0508(2) Uani 1 1 d . . . . .
Ti6 Ti 0.70215(6) 0.71070(5) 0.72293(3) 0.0590(2) Uani 1 1 d . . . . .
Ti7 Ti 0.44319(5) 0.47451(5) 0.70762(3) 0.0494(2) Uani 1 1 d . . . . .
Cl5 Cl 0.75926(9) 0.58760(10) 0.82690(5) 0.0850(5) Uani 1 1 d . . . . .
Cl6 Cl 0.99322(7) 0.52464(7) 0.85438(5) 0.0650(3) Uani 1 1 d . . . . .
Cl7 Cl 0.69801(7) 0.59200(7) 0.71293(4) 0.0599(3) Uani 1 1 d . . . . .
Cl8 Cl 0.70145(11) 0.82503(8) 0.74992(5) 0.0864(5) Uani 1 1 d . . . . .
Cl9 Cl 0.52646(7) 0.56001(7) 0.77055(4) 0.0631(3) Uani 1 1 d . . . . .
Cl10 Cl 0.38137(9) 0.37835(7) 0.65357(4) 0.0655(3) Uani 1 1 d . . . . .
O11 O 0.89115(17) 0.62164(16) 0.90053(9) 0.0473(7) Uani 1 1 d . . . . .
O12 O 0.9301(2) 0.63648(17) 0.82286(10) 0.0579(9) Uani 1 1 d . . . . .
O13 O 0.7955(2) 0.72132(19) 0.70926(10) 0.0603(9) Uani 1 1 d . . . . .
O14 O 0.65185(19) 0.69962(18) 0.66741(10) 0.0558(8) Uani 1 1 d . . . . .
O15 O 0.43909(17) 0.52935(17) 0.67203(10) 0.0502(7) Uani 1 1 d . . . . .
O16 O 0.36425(17) 0.49358(16) 0.73480(9) 0.0475(7) Uani 1 1 d . . . . .
O17 O 0.50318(18) 0.6352(2) 0.87013(10) 0.0618(10) Uani 1 1 d . . . . .
H17 H 0.489236 0.613464 0.843544 0.093 Uiso 1 1 calc R U . . .
O18 O 0.65001(19) 0.6762(2) 0.91344(10) 0.0662(10) Uani 1 1 d . . . . .
H18 H 0.605018 0.667394 0.899942 0.099 Uiso 1 1 calc R U . . .
O19 O 0.5494(2) 0.4547(2) 0.69349(13) 0.0758(11) Uani 1 1 d . . . . .
C1A C 0.8970(2) 0.6833(2) 0.92965(13) 0.0448(10) Uani 1 1 d . . . . .
C2A C 0.8411(2) 0.6918(3) 0.95631(13) 0.0476(11) Uani 1 1 d . . . . .
C3A C 0.8517(3) 0.7532(3) 0.98793(16) 0.0571(13) Uani 1 1 d . . . . .
H3A H 0.814310 0.760166 1.006307 0.069 Uiso 1 1 calc R U . . .
C4A C 0.9151(3) 0.8056(3) 0.99402(16) 0.0612(13) Uani 1 1 d . . . . .
C5A C 0.9670(3) 0.7947(3) 0.96546(14) 0.0525(12) Uani 1 1 d . . . . .
H5A H 1.009567 0.829708 0.968233 0.063 Uiso 1 1 calc R U . . .
C6A C 0.9593(2) 0.7348(2) 0.93306(13) 0.0457(10) Uani 1 1 d . . . . .
C7A C 0.9271(4) 0.8694(3) 1.0323(2) 0.0729(16) Uani 1 1 d . . . . .
C8A C 0.8628(5) 0.9055(4) 1.0252(3) 0.117(3) Uani 1 1 d . . . . .
H8D H 0.862945 0.918852 0.997415 0.176 Uiso 1 1 calc R U . . .
H8E H 0.868825 0.945913 1.049759 0.176 Uiso 1 1 calc R U . . .
H8F H 0.814491 0.875281 1.023842 0.176 Uiso 1 1 calc R U . . .
C9A C 0.9280(5) 0.8503(4) 1.0764(2) 0.097(2) Uani 1 1 d . . . . .
H9D H 0.878510 0.823099 1.076564 0.146 Uiso 1 1 calc R U . . .
H9E H 0.938072 0.891621 1.100659 0.146 Uiso 1 1 calc R U . . .
H9F H 0.967876 0.824096 1.080247 0.146 Uiso 1 1 calc R U . . .
C10A C 1.0031(5) 0.9164(4) 1.0355(3) 0.113(3) Uani 1 1 d . . . . .
H10D H 1.043706 0.890059 1.033996 0.169 Uiso 1 1 calc R U . . .
H10E H 1.013845 0.951267 1.063665 0.169 Uiso 1 1 calc R U . . .
H10F H 1.000358 0.938059 1.011018 0.169 Uiso 1 1 calc R U . . .
C11A C 1.0180(2) 0.7255(3) 0.90302(13) 0.0477(11) Uani 1 1 d . . . . .
H11C H 1.022143 0.677184 0.895039 0.057 Uiso 1 1 calc R U . . .
H11D H 1.068171 0.752029 0.919241 0.057 Uiso 1 1 calc R U . . .
C12A C 0.9582(2) 0.7010(2) 0.82213(14) 0.0448(10) Uani 1 1 d . . . . .
C13A C 0.9986(2) 0.7478(2) 0.86081(13) 0.0443(10) Uani 1 1 d . . . . .
C14A C 1.0217(3) 0.8134(3) 0.85861(15) 0.0511(11) Uani 1 1 d . . . . .
H14A H 1.049123 0.845807 0.884510 0.061 Uiso 1 1 calc R U . . .
C15A C 1.0068(3) 0.8342(3) 0.82011(16) 0.0537(12) Uani 1 1 d . . . . .
C16A C 0.9712(3) 0.7849(3) 0.78202(15) 0.0506(11) Uani 1 1 d . . . . .
H16A H 0.962498 0.797652 0.755063 0.061 Uiso 1 1 calc R U . . .
C17A C 0.9482(2) 0.7184(2) 0.78185(13) 0.0429(10) Uani 1 1 d . . . . .
C18A C 1.0293(4) 0.9076(3) 0.8182(2) 0.0757(17) Uani 1 1 d . . . . .
C19A C 1.0614(5) 0.9550(3) 0.8629(2) 0.109(3) Uani 1 1 d . . . . .
H19G H 1.024464 0.951432 0.882873 0.164 Uiso 1 1 calc R U . . .
H19H H 1.072157 1.001572 0.860056 0.164 Uiso 1 1 calc R U . . .
H19I H 1.108549 0.942914 0.874889 0.164 Uiso 1 1 calc R U . . .
C20A C 0.9568(6) 0.9304(5) 0.8003(5) 0.156(5) Uani 1 1 d . . . . .
H20G H 0.921842 0.931766 0.821744 0.234 Uiso 1 1 calc R U . . .
H20H H 0.931902 0.898395 0.772227 0.234 Uiso 1 1 calc R U . . .
H20I H 0.970604 0.975662 0.795625 0.234 Uiso 1 1 calc R U . . .
C21A C 1.0872(5) 0.9126(3) 0.7868(2) 0.101(3) Uani 1 1 d . . . . .
H21G H 1.103591 0.960098 0.786974 0.152 Uiso 1 1 calc R U . . .
H21H H 1.063627 0.886402 0.756771 0.152 Uiso 1 1 calc R U . . .
H21I H 1.131428 0.894405 0.796618 0.152 Uiso 1 1 calc R U . . .
C22A C 0.9138(3) 0.6621(3) 0.74036(14) 0.0530(12) Uani 1 1 d . . . . .
H22C H 0.861695 0.642282 0.743201 0.064 Uiso 1 1 calc R U . . .
H22D H 0.944252 0.625980 0.738178 0.064 Uiso 1 1 calc R U . . .
C23A C 0.8505(3) 0.7131(3) 0.68385(15) 0.0559(13) Uani 1 1 d . . . . .
C24A C 0.9102(3) 0.6854(3) 0.69778(15) 0.0569(13) Uani 1 1 d . . . . .
C25A C 0.9678(3) 0.6820(4) 0.67348(17) 0.0705(17) Uani 1 1 d . . . . .
H25A H 1.009580 0.663203 0.683066 0.085 Uiso 1 1 calc R U . . .
C26A C 0.9677(3) 0.7050(4) 0.63499(19) 0.0761(18) Uani 1 1 d . . . . .
C27A C 0.9038(3) 0.7302(3) 0.62153(17) 0.0730(18) Uani 1 1 d . . . . .
H27A H 0.901598 0.745340 0.595291 0.088 Uiso 1 1 calc R U . . .
C28A C 0.8440(3) 0.7340(3) 0.64434(16) 0.0615(14) Uani 1 1 d . . . . .
C29A C 1.0321(4) 0.7030(5) 0.6085(2) 0.107(3) Uani 1 1 d . . . . .
C30A C 1.0950(4) 0.6697(6) 0.6264(3) 0.116(3) Uani 1 1 d . . . . .
H30D H 1.137468 0.674688 0.610159 0.173 Uiso 1 1 calc R U . . .
H30E H 1.074944 0.621515 0.622545 0.173 Uiso 1 1 calc R U . . .
H30F H 1.112732 0.691680 0.657848 0.173 Uiso 1 1 calc R U . . .
C31A C 1.0628(5) 0.7733(6) 0.6045(4) 0.140(4) Uani 1 1 d . . . . .
H31D H 1.085214 0.802783 0.633891 0.210 Uiso 1 1 calc R U . . .
H31E H 1.021339 0.791744 0.591490 0.210 Uiso 1 1 calc R U . . .
H31F H 1.101855 0.771010 0.585550 0.210 Uiso 1 1 calc R U . . .
C32A C 0.9995(5) 0.6539(6) 0.5601(2) 0.130(4) Uani 1 1 d . . . . .
H32D H 0.956874 0.670121 0.546218 0.196 Uiso 1 1 calc R U . . .
H32E H 0.981919 0.607815 0.562459 0.196 Uiso 1 1 calc R U . . .
H32F H 1.039750 0.653804 0.541954 0.196 Uiso 1 1 calc R U . . .
C33A C 0.7737(3) 0.7571(3) 0.62734(17) 0.0623(14) Uani 1 1 d . . . . .
H33C H 0.786368 0.785760 0.607177 0.075 Uiso 1 1 calc R U . . .
H33D H 0.755514 0.784845 0.652472 0.075 Uiso 1 1 calc R U . . .
C34A C 0.6541(3) 0.6703(3) 0.62425(15) 0.0485(11) Uani 1 1 d . . . . .
C35A C 0.7106(3) 0.6973(3) 0.60283(15) 0.0493(11) Uani 1 1 d . . . . .
C36A C 0.7100(3) 0.6646(3) 0.55889(15) 0.0494(11) Uani 1 1 d . . . . .
H36A H 0.748182 0.682081 0.544220 0.059 Uiso 1 1 calc R U . . .
C37A C 0.6567(2) 0.6079(2) 0.53550(14) 0.0459(10) Uani 1 1 d . . . . .
C38A C 0.6018(2) 0.5833(3) 0.55842(14) 0.0472(11) Uani 1 1 d . . . . .
H38A H 0.564254 0.544544 0.543187 0.057 Uiso 1 1 calc R U . . .
C39A C 0.5998(2) 0.6128(2) 0.60223(14) 0.0439(10) Uani 1 1 d . . . . .
C40A C 0.6557(3) 0.5712(3) 0.48751(15) 0.0532(12) Uani 1 1 d . . . . .
C41A C 0.7252(3) 0.5999(3) 0.46959(18) 0.0658(14) Uani 1 1 d . . . . .
H41D H 0.771681 0.595521 0.487486 0.099 Uiso 1 1 calc R U . . .
H41E H 0.725847 0.647814 0.470996 0.099 Uiso 1 1 calc R U . . .
H41F H 0.722519 0.574760 0.438840 0.099 Uiso 1 1 calc R U . . .
C42A C 0.5839(3) 0.5786(3) 0.45867(15) 0.0596(13) Uani 1 1 d . . . . .
H42D H 0.582502 0.554058 0.427931 0.089 Uiso 1 1 calc R U . . .
H42E H 0.584890 0.626659 0.460399 0.089 Uiso 1 1 calc R U . . .
H42F H 0.538716 0.559905 0.469296 0.089 Uiso 1 1 calc R U . . .
C43A C 0.6552(3) 0.4955(3) 0.48331(17) 0.0665(14) Uani 1 1 d . . . . .
H43D H 0.699658 0.490514 0.502673 0.100 Uiso 1 1 calc R U . . .
H43E H 0.656900 0.472760 0.452623 0.100 Uiso 1 1 calc R U . . .
H43F H 0.608707 0.474944 0.491977 0.100 Uiso 1 1 calc R U . . .
C44A C 0.5438(2) 0.5805(3) 0.62693(15) 0.0477(11) Uani 1 1 d . . . . .
H44C H 0.533123 0.530931 0.613869 0.057 Uiso 1 1 calc R U . . .
H44D H 0.568925 0.588739 0.657942 0.057 Uiso 1 1 calc R U . . .
C45A C 0.4167(2) 0.5728(2) 0.64940(13) 0.0416(10) Uani 1 1 d . . . . .
C46A C 0.4688(2) 0.6036(2) 0.62741(13) 0.0442(10) Uani 1 1 d . . . . .
C47A C 0.4469(3) 0.6525(3) 0.60732(14) 0.0504(11) Uani 1 1 d . . . . .
H47A H 0.481949 0.675116 0.593019 0.061 Uiso 1 1 calc R U . . .
C48A C 0.3745(3) 0.6692(3) 0.60754(15) 0.0522(12) Uani 1 1 d . . . . .
C49A C 0.3236(3) 0.6340(3) 0.62761(14) 0.0488(11) Uani 1 1 d . . . . .
H49A H 0.273661 0.643296 0.626815 0.059 Uiso 1 1 calc R U . . .
C50A C 0.3430(2) 0.5860(2) 0.64868(13) 0.0440(10) Uani 1 1 d . . . . .
C51A C 0.3481(3) 0.7204(3) 0.58452(18) 0.0634(14) Uani 1 1 d . . . . .
C52A C 0.4094(4) 0.7568(4) 0.5666(2) 0.086(2) Uani 1 1 d . . . . .
H52D H 0.448341 0.785254 0.591104 0.129 Uiso 1 1 calc R U . . .
H52E H 0.387853 0.785365 0.549475 0.129 Uiso 1 1 calc R U . . .
H52F H 0.432332 0.723924 0.547492 0.129 Uiso 1 1 calc R U . . .
C53A C 0.2819(4) 0.6829(4) 0.5457(2) 0.088(2) Uani 1 1 d . . . . .
H53D H 0.259650 0.716170 0.533384 0.132 Uiso 1 1 calc R U . . .
H53E H 0.242831 0.655847 0.556766 0.132 Uiso 1 1 calc R U . . .
H53F H 0.301557 0.653054 0.522712 0.132 Uiso 1 1 calc R U . . .
C54A C 0.3150(4) 0.7722(3) 0.6168(2) 0.0794(17) Uani 1 1 d . . . . .
H54D H 0.353927 0.795335 0.642711 0.119 Uiso 1 1 calc R U . . .
H54E H 0.271116 0.748587 0.626213 0.119 Uiso 1 1 calc R U . . .
H54F H 0.298875 0.805574 0.601932 0.119 Uiso 1 1 calc R U . . .
C55A C 0.2860(2) 0.5472(3) 0.66897(13) 0.0443(10) Uani 1 1 d . . . . .
H55C H 0.292811 0.499505 0.662917 0.053 Uiso 1 1 calc R U . . .
H55D H 0.234213 0.547357 0.654402 0.053 Uiso 1 1 calc R U . . .
C56A C 0.3296(2) 0.5465(2) 0.74874(14) 0.0432(10) Uani 1 1 d . . . . .
C57A C 0.2919(2) 0.5749(2) 0.71881(13) 0.0414(10) Uani 1 1 d . . . . .
C58A C 0.2561(2) 0.6285(2) 0.73447(13) 0.0435(10) Uani 1 1 d . . . . .
H58A H 0.230547 0.648005 0.713899 0.052 Uiso 1 1 calc R U . . .
C59A C 0.2566(2) 0.6544(3) 0.77980(14) 0.0475(11) Uani 1 1 d . . . . .
C60A C 0.2955(2) 0.6245(3) 0.80858(14) 0.0481(11) Uani 1 1 d . . . . .
H60A H 0.296954 0.641523 0.839411 0.058 Uiso 1 1 calc R U . . .
C61A C 0.3321(2) 0.5715(2) 0.79477(13) 0.0444(10) Uani 1 1 d . . . . .
C62A C 0.2146(3) 0.7105(3) 0.79641(16) 0.0657(14) Uani 1 1 d D . . . .
C63A C 0.1611(7) 0.7245(7) 0.7612(3) 0.077(4) Uani 0.555(10) 1 d D . P C 1
H63D H 0.128582 0.681924 0.743427 0.116 Uiso 0.555(10) 1 calc R U P C 1
H63E H 0.129408 0.755051 0.774767 0.116 Uiso 0.555(10) 1 calc R U P C 1
H63F H 0.190134 0.745780 0.742108 0.116 Uiso 0.555(10) 1 calc R U P C 1
C64A C 0.2678(7) 0.7699(6) 0.8262(4) 0.085(4) Uani 0.555(10) 1 d D . P C 1
H64D H 0.300195 0.755060 0.847940 0.128 Uiso 0.555(10) 1 calc R U P C 1
H64E H 0.299684 0.792343 0.808833 0.128 Uiso 0.555(10) 1 calc R U P C 1
H64F H 0.238958 0.801614 0.841492 0.128 Uiso 0.555(10) 1 calc R U P C 1
C65A C 0.1612(7) 0.6815(7) 0.8277(4) 0.090(4) Uani 0.555(10) 1 d D . P C 1
H65D H 0.124096 0.641658 0.809952 0.134 Uiso 0.555(10) 1 calc R U P C 1
H65E H 0.192628 0.668829 0.850912 0.134 Uiso 0.555(10) 1 calc R U P C 1
H65F H 0.134298 0.716506 0.841241 0.134 Uiso 0.555(10) 1 calc R U P C 1
C63X C 0.2428(8) 0.7721(6) 0.7747(4) 0.076(4) Uani 0.445(10) 1 d D . P C 2
H63G H 0.236319 0.754818 0.742551 0.114 Uiso 0.445(10) 1 calc R U P C 2
H63H H 0.212390 0.807227 0.781908 0.114 Uiso 0.445(10) 1 calc R U P C 2
H63I H 0.296513 0.791357 0.786616 0.114 Uiso 0.445(10) 1 calc R U P C 2
C64X C 0.2271(9) 0.7427(9) 0.8448(4) 0.078(5) Uani 0.445(10) 1 d D . P C 2
H64G H 0.196376 0.777895 0.850578 0.118 Uiso 0.445(10) 1 calc R U P C 2
H64H H 0.212064 0.708368 0.860453 0.118 Uiso 0.445(10) 1 calc R U P C 2
H64I H 0.280984 0.763134 0.855150 0.118 Uiso 0.445(10) 1 calc R U P C 2
C65X C 0.1304(6) 0.6913(9) 0.7765(4) 0.077(4) Uani 0.445(10) 1 d D . P C 2
H65G H 0.124533 0.670274 0.744788 0.115 Uiso 0.445(10) 1 calc R U P C 2
H65H H 0.104605 0.659169 0.790890 0.115 Uiso 0.445(10) 1 calc R U P C 2
H65I H 0.108026 0.732009 0.781149 0.115 Uiso 0.445(10) 1 calc R U P C 2
C66A C 0.3669(3) 0.5350(3) 0.82620(14) 0.0542(12) Uani 1 1 d . . . . .
H66C H 0.333051 0.490900 0.822603 0.065 Uiso 1 1 calc R U . . .
H66D H 0.416161 0.525766 0.818117 0.065 Uiso 1 1 calc R U . . .
C67A C 0.4451(3) 0.6229(3) 0.89372(14) 0.0515(12) Uani 1 1 d . . . . .
C68A C 0.3800(3) 0.5741(3) 0.87396(14) 0.0506(11) Uani 1 1 d . . . . .
C69A C 0.3223(3) 0.5670(3) 0.89855(15) 0.0560(13) Uani 1 1 d . . . . .
H69A H 0.277902 0.533512 0.885583 0.067 Uiso 1 1 calc R U . . .
C70A C 0.3260(3) 0.6066(3) 0.94148(15) 0.0578(13) Uani 1 1 d . . . . .
C71A C 0.3939(3) 0.6527(3) 0.95987(15) 0.0574(13) Uani 1 1 d . . . . .
H71A H 0.399201 0.679275 0.989403 0.069 Uiso 1 1 calc R U . . .
C72A C 0.4544(3) 0.6618(3) 0.93691(14) 0.0519(12) Uani 1 1 d . . . . .
C73A C 0.2582(3) 0.5991(3) 0.96586(17) 0.0702(17) Uani 1 1 d . . . . .
C74A C 0.1837(4) 0.5990(7) 0.9354(2) 0.146(5) Uani 1 1 d . . . . .
H74D H 0.141192 0.596433 0.951834 0.218 Uiso 1 1 calc R U . . .
H74E H 0.173938 0.559822 0.909709 0.218 Uiso 1 1 calc R U . . .
H74F H 0.188839 0.640741 0.925479 0.218 Uiso 1 1 calc R U . . .
C75A C 0.2536(5) 0.5343(4) 0.9814(2) 0.102(3) Uani 1 1 d . . . . .
H75D H 0.301191 0.536120 1.000731 0.153 Uiso 1 1 calc R U . . .
H75E H 0.245392 0.495227 0.955756 0.153 Uiso 1 1 calc R U . . .
H75F H 0.211170 0.530046 0.997772 0.153 Uiso 1 1 calc R U . . .
C76A C 0.2649(3) 0.6592(3) 1.0061(2) 0.0747(16) Uani 1 1 d . . . . .
H76D H 0.309221 0.660527 1.027843 0.112 Uiso 1 1 calc R U . . .
H76E H 0.218819 0.654060 1.019393 0.112 Uiso 1 1 calc R U . . .
H76F H 0.270802 0.701415 0.996722 0.112 Uiso 1 1 calc R U . . .
C77A C 0.5249(3) 0.7156(3) 0.95867(16) 0.0573(13) Uani 1 1 d . . . . .
H77C H 0.510539 0.750242 0.981892 0.069 Uiso 1 1 calc R U . . .
H77D H 0.541916 0.738183 0.936190 0.069 Uiso 1 1 calc R U . . .
C78A C 0.6500(3) 0.6724(3) 0.95645(14) 0.0544(12) Uani 1 1 d . . . . .
C79A C 0.5920(3) 0.6905(3) 0.97947(15) 0.0532(12) Uani 1 1 d . . . . .
C80A C 0.5992(3) 0.6889(3) 1.02328(15) 0.0601(14) Uani 1 1 d . . . . .
H80A H 0.560114 0.701361 1.039219 0.072 Uiso 1 1 calc R U . . .
C81A C 0.6613(3) 0.6699(3) 1.04546(16) 0.0637(15) Uani 1 1 d . . . . .
C82A C 0.7167(3) 0.6504(3) 1.02065(15) 0.0560(12) Uani 1 1 d . . . . .
H82A H 0.758521 0.635705 1.034337 0.067 Uiso 1 1 calc R U . . .
C83A C 0.7125(3) 0.6519(3) 0.97622(15) 0.0524(12) Uani 1 1 d . . . . .
C84A C 0.6704(3) 0.6730(4) 1.09524(18) 0.0869(19) Uani 1 1 d D . . . .
C85A C 0.6637(14) 0.6065(8) 1.1049(6) 0.117(5) Uani 0.516(19) 1 d D U P D 1
H85D H 0.699411 0.581603 1.090348 0.175 Uiso 0.516(19) 1 calc R U P D 1
H85E H 0.675526 0.612567 1.136872 0.175 Uiso 0.516(19) 1 calc R U P D 1
H85F H 0.611684 0.580989 1.093803 0.175 Uiso 0.516(19) 1 calc R U P D 1
C86A C 0.6181(10) 0.7157(11) 1.1159(7) 0.080(5) Uani 0.516(19) 1 d D U P D 1
H86D H 0.625748 0.759150 1.108101 0.120 Uiso 0.516(19) 1 calc R U P D 1
H86E H 0.565269 0.692171 1.105055 0.120 Uiso 0.516(19) 1 calc R U P D 1
H86F H 0.629111 0.723749 1.148125 0.120 Uiso 0.516(19) 1 calc R U P D 1
C87A C 0.7530(7) 0.7175(13) 1.1183(4) 0.119(7) Uani 0.516(19) 1 d D U P D 1
H87D H 0.757922 0.762057 1.112053 0.178 Uiso 0.516(19) 1 calc R U P D 1
H87E H 0.758876 0.723148 1.150348 0.178 Uiso 0.516(19) 1 calc R U P D 1
H87F H 0.792346 0.694444 1.106657 0.178 Uiso 0.516(19) 1 calc R U P D 1
C85X C 0.6184(11) 0.6023(7) 1.0962(6) 0.098(5) Uani 0.484(19) 1 d D U P D 2
H85G H 0.634805 0.564452 1.077124 0.146 Uiso 0.484(19) 1 calc R U P D 2
H85H H 0.623815 0.597439 1.126518 0.146 Uiso 0.484(19) 1 calc R U P D 2
H85I H 0.564989 0.602070 1.085456 0.146 Uiso 0.484(19) 1 calc R U P D 2
C86X C 0.6451(12) 0.7276(10) 1.1235(7) 0.085(5) Uani 0.484(19) 1 d D U P D 2
H86G H 0.653908 0.724112 1.154061 0.128 Uiso 0.484(19) 1 calc R U P D 2
H86H H 0.673489 0.771047 1.121642 0.128 Uiso 0.484(19) 1 calc R U P D 2
H86I H 0.590689 0.724898 1.113916 0.128 Uiso 0.484(19) 1 calc R U P D 2
C87X C 0.7473(9) 0.6528(15) 1.1112(5) 0.115(7) Uani 0.484(19) 1 d D U P D 2
H87G H 0.756518 0.615155 1.088521 0.172 Uiso 0.484(19) 1 calc R U P D 2
H87H H 0.789008 0.691742 1.116433 0.172 Uiso 0.484(19) 1 calc R U P D 2
H87I H 0.744346 0.639012 1.138730 0.172 Uiso 0.484(19) 1 calc R U P D 2
C88A C 0.7757(3) 0.6330(3) 0.95176(15) 0.0543(12) Uani 1 1 d . . . . .
H88C H 0.754323 0.613727 0.920026 0.065 Uiso 1 1 calc R U . . .
H88D H 0.796054 0.597154 0.962864 0.065 Uiso 1 1 calc R U . . .
N1A N 0.8250(2) 0.4836(2) 0.86392(13) 0.0559(10) Uani 1 1 d D . . . .
C89A C 0.7943(3) 0.4396(3) 0.87602(16) 0.0585(13) Uani 1 1 d D . . . .
C90A C 0.7568(4) 0.3839(3) 0.8903(2) 0.0794(18) Uani 1 1 d D . . . .
H90G H 0.724734 0.350514 0.864771 0.119 Uiso 1 1 calc R U . . .
H90H H 0.725234 0.400475 0.911917 0.119 Uiso 1 1 calc R U . . .
H90I H 0.795016 0.362687 0.903901 0.119 Uiso 1 1 calc R U . . .
N2A N 0.8579(3) 0.5043(2) 0.77827(13) 0.0723(14) Uani 1 1 d D . . . .
C91A C 0.8508(4) 0.4815(4) 0.7406(2) 0.091(2) Uani 1 1 d D . . . .
C92A C 0.8421(7) 0.4555(5) 0.6925(2) 0.136(4) Uani 1 1 d D . . . .
H92D H 0.800988 0.415611 0.682521 0.205 Uiso 1 1 calc R U . . .
H92E H 0.889665 0.443013 0.684747 0.205 Uiso 1 1 calc R U . . .
H92F H 0.829659 0.490627 0.678189 0.205 Uiso 1 1 calc R U . . .
N3A N 0.5936(2) 0.6903(2) 0.74438(12) 0.0497(9) Uani 1 1 d D U . . .
C93A C 0.5272(4) 0.7184(4) 0.7357(2) 0.0873(18) Uani 1 1 d D U . . .
C94A C 0.4880(8) 0.7425(8) 0.7783(5) 0.208(6) Uani 1 1 d D U . . .
N4A N 0.7440(2) 0.7117(2) 0.79024(11) 0.0531(10) Uani 1 1 d D U . . .
C95A C 0.7209(7) 0.7405(6) 0.8291(3) 0.086(3) Uani 0.592(12) 1 d D U P E 1
C96A C 0.7654(12) 0.7860(7) 0.8655(4) 0.147(6) Uani 0.592(12) 1 d D U P E 1
H96D H 0.748285 0.829394 0.869883 0.221 Uiso 0.592(12) 1 calc R U P E 1
H96E H 0.818503 0.792528 0.861070 0.221 Uiso 0.592(12) 1 calc R U P E 1
H96F H 0.761224 0.768647 0.891672 0.221 Uiso 0.592(12) 1 calc R U P E 1
C95X C 0.7851(9) 0.7647(7) 0.8239(4) 0.079(4) Uani 0.408(12) 1 d D U P E 2
C96X C 0.8141(10) 0.8218(10) 0.8615(6) 0.106(6) Uani 0.408(12) 1 d D U P E 2
H96G H 0.789701 0.814978 0.886594 0.158 Uiso 0.408(12) 1 calc R U P E 2
H96H H 0.803116 0.863197 0.854196 0.158 Uiso 0.408(12) 1 calc R U P E 2
H96I H 0.869215 0.826057 0.869399 0.158 Uiso 0.408(12) 1 calc R U P E 2
N5A N 0.4607(2) 0.4046(2) 0.75079(13) 0.0568(10) Uani 1 1 d D . . . .
C97A C 0.4695(3) 0.3664(3) 0.77142(15) 0.0548(12) Uani 1 1 d D . . . .
C98A C 0.4807(3) 0.3179(3) 0.79699(18) 0.0690(16) Uani 1 1 d D . . . .
H98G H 0.435990 0.281184 0.789286 0.103 Uiso 1 1 calc R U . . .
H98H H 0.487916 0.340460 0.828569 0.103 Uiso 1 1 calc R U . . .
H98I H 0.525787 0.299132 0.790411 0.103 Uiso 1 1 calc R U . . .
N4 N 1.0308(9) 0.0986(5) 0.7721(5) 0.233(7) Uani 1 1 d D . . . .
C95 C 1.0363(6) 0.1526(5) 0.7914(4) 0.123(3) Uani 1 1 d D . . . .
C96 C 1.0426(4) 0.2204(4) 0.8152(2) 0.093(2) Uani 1 1 d D . . . .
H96A H 1.043412 0.249392 0.794645 0.140 Uiso 1 1 calc R U . . .
H96B H 1.089777 0.234408 0.836806 0.140 Uiso 1 1 calc R U . . .
H96C H 0.999060 0.224548 0.830552 0.140 Uiso 1 1 calc R U . . .
N5 N 0.5780(4) 0.3998(4) 0.6130(2) 0.108(2) Uani 1 1 d D . . . .
C97 C 0.5949(3) 0.3578(3) 0.58834(19) 0.0690(15) Uani 1 1 d D . . . .
C98 C 0.6156(4) 0.3053(3) 0.55631(19) 0.0720(15) Uani 1 1 d D . . . .
H98A H 0.625390 0.321644 0.530413 0.108 Uiso 1 1 calc R U . . .
H98B H 0.574061 0.265711 0.547343 0.108 Uiso 1 1 calc R U . . .
H98C H 0.661645 0.292541 0.569278 0.108 Uiso 1 1 calc R U . . .
N6 N 0.7783(5) 0.4161(4) 0.5715(3) 0.129(3) Uani 1 1 d D . . . .
C99 C 0.7826(4) 0.4726(4) 0.5880(2) 0.090(2) Uani 1 1 d D . . . .
C100 C 0.7873(5) 0.5426(4) 0.6095(2) 0.104(3) Uani 1 1 d D . . . .
H10G H 0.761452 0.564341 0.589045 0.155 Uiso 1 1 calc R U . . .
H10H H 0.840809 0.565158 0.618329 0.155 Uiso 1 1 calc R U . . .
H10I H 0.762812 0.546186 0.635699 0.155 Uiso 1 1 calc R U . . .
O20 O 0.6700(4) 0.4433(4) 0.7525(3) 0.157(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.796(3) . ?
Ti1 O1 1.798(3) . ?
Ti1 O9 1.958(3) . ?
Ti1 O3 2.185(3) . ?
Ti1 N1 2.269(5) . ?
Ti1 Cl1 2.3109(17) . ?
Ti1 Ti2 3.2186(12) . ?
Ti2 O4 1.769(3) . ?
Ti2 O10 1.896(3) . ?
Ti2 O3 1.944(3) . ?
Ti2 O9 1.995(3) . ?
Ti2 Cl2 2.133(3) . ?
Ti2 Ti3 3.0318(10) . ?
Ti3 O8 1.772(3) . ?
Ti3 O9 1.873(3) . ?
Ti3 O7 1.927(3) . ?
Ti3 O10 1.994(3) . ?
Ti3 Cl3 2.2096(18) . ?
Ti3 Ti4 3.2195(11) . ?
Ti4 O6 1.814(3) . ?
Ti4 O5 1.818(3) . ?
Ti4 O10 1.952(3) . ?
Ti4 O7 2.210(3) . ?
Ti4 N2 2.275(4) . ?
Ti4 Cl4 2.2843(15) . ?
O1 C1 1.382(5) . ?
O2 C12 1.367(5) . ?
O3 C23 1.396(5) . ?
O4 C34 1.377(5) . ?
O5 C45 1.366(5) . ?
O6 C56 1.359(5) . ?
O7 C67 1.391(5) . ?
O8 C78 1.363(5) . ?
C1 C6 1.391(7) . ?
C1 C2 1.404(7) . ?
C2 C3 1.384(7) . ?
C2 C88 1.506(7) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(8) . ?
C4 C7 1.568(8) . ?
C5 C6 1.402(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.510(7) . ?
C7 C10 1.484(11) . ?
C7 C8 1.551(13) . ?
C7 C9 1.569(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.517(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.379(7) . ?
C12 C13 1.384(7) . ?
C13 C14 1.399(7) . ?
C14 C15 1.406(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(8) . ?
C15 C18 1.533(7) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.510(7) . ?
C18 C20X 1.443(17) . ?
C18 C19 1.487(12) . ?
C18 C20 1.536(12) . ?
C18 C21X 1.562(14) . ?
C18 C19X 1.593(14) . ?
C18 C21 1.597(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.400(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 C29 1.534(6) . ?
C27 C28 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C33 1.513(6) . ?
C29 C30 1.474(8) . ?
C29 C31 1.492(9) . ?
C29 C32 1.537(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.509(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.390(6) . ?
C34 C35 1.397(6) . ?
C35 C36 1.381(6) . ?
C36 C37 1.408(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(7) . ?
C37 C40 1.548(7) . ?
C38 C39 1.395(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.500(6) . ?
C40 C43 1.522(9) . ?
C40 C42 1.541(7) . ?
C40 C41 1.548(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.522(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.407(6) . ?
C45 C50 1.407(6) . ?
C46 C47 1.392(6) . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(6) . ?
C48 C51 1.521(6) . ?
C49 C50 1.374(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.527(6) . ?
C51 C54 1.512(7) . ?
C51 C52 1.518(9) . ?
C51 C53 1.574(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.504(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.389(6) . ?
C56 C61 1.409(6) . ?
C57 C58 1.399(6) . ?
C58 C59 1.391(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(6) . ?
C59 C62 1.542(6) . ?
C60 C61 1.386(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.500(6) . ?
C62 C63 1.529(8) . ?
C62 C64 1.537(8) . ?
C62 C65 1.545(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.515(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.399(6) . ?
C67 C68 1.402(6) . ?
C68 C69 1.387(6) . ?
C69 C70 1.399(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(6) . ?
C70 C73 1.538(6) . ?
C71 C72 1.402(6) . ?
C71 H71 0.9500 . ?
C72 C77 1.516(6) . ?
C73 C76 1.509(7) . ?
C73 C75 1.528(7) . ?
C73 C74 1.540(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.523(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.385(6) . ?
C78 C83 1.396(6) . ?
C79 C80 1.384(6) . ?
C80 C81 1.407(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(7) . ?
C81 C84 1.531(7) . ?
C82 C83 1.387(7) . ?
C82 H82 0.9500 . ?
C83 C88 1.507(7) . ?
C84 C85 1.522(7) . ?
C84 C86 1.538(8) . ?
C84 C87 1.548(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.037(8) . ?
C89 C90X 1.547(15) . ?
C89 C90 1.575(17) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
N2 C91 1.180(6) . ?
C91 C92 1.444(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Ti5 O12 1.769(3) . ?
Ti5 O11 1.780(3) . ?
Ti5 N2A 2.205(4) . ?
Ti5 N1A 2.233(4) . ?
Ti5 Cl6 2.3331(17) . ?
Ti5 Cl5 2.3707(19) . ?
Ti6 O13 1.785(4) . ?
Ti6 O14 1.815(3) . ?
Ti6 N4A 2.158(4) . ?
Ti6 N3A 2.165(4) . ?
Ti6 Cl8 2.3229(19) . ?
Ti6 Cl7 2.3904(17) . ?
Ti7 O15 1.776(3) . ?
Ti7 O16 1.803(3) . ?
Ti7 O19 2.104(4) . ?
Ti7 N5A 2.237(4) . ?
Ti7 Cl10 2.3155(16) . ?
Ti7 Cl9 2.4734(15) . ?
O11 C1A 1.369(5) . ?
O12 C12A 1.358(6) . ?
O13 C23A 1.361(6) . ?
O14 C34A 1.365(6) . ?
O15 C45A 1.350(5) . ?
O16 C56A 1.358(6) . ?
O17 C67A 1.387(5) . ?
O17 H17 0.8400 . ?
O18 C78A 1.378(5) . ?
O18 H18 0.8400 . ?
C1A C6A 1.398(6) . ?
C1A C2A 1.401(6) . ?
C2A C3A 1.390(7) . ?
C2A C88A 1.524(7) . ?
C3A C4A 1.409(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(7) . ?
C4A C7A 1.534(8) . ?
C5A C6A 1.385(7) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.514(6) . ?
C7A C8A 1.497(11) . ?
C7A C10A 1.531(9) . ?
C7A C9A 1.531(9) . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C13A 1.526(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C17A 1.398(6) . ?
C12A C13A 1.402(6) . ?
C13A C14A 1.377(7) . ?
C14A C15A 1.390(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(7) . ?
C15A C18A 1.526(8) . ?
C16A C17A 1.372(7) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.522(6) . ?
C18A C19A 1.503(9) . ?
C18A C21A 1.538(9) . ?
C18A C20A 1.546(12) . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22A C24A 1.527(6) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.369(7) . ?
C23A C28A 1.409(7) . ?
C24A C25A 1.369(7) . ?
C25A C26A 1.404(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.396(8) . ?
C26A C29A 1.515(9) . ?
C27A C28A 1.374(8) . ?
C27A H27A 0.9500 . ?
C28A C33A 1.506(8) . ?
C29A C31A 1.514(13) . ?
C29A C30A 1.532(11) . ?
C29A C32A 1.606(12) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C35A 1.522(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C39A 1.393(6) . ?
C34A C35A 1.408(6) . ?
C35A C36A 1.393(7) . ?
C36A C37A 1.382(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.400(6) . ?
C37A C40A 1.525(6) . ?
C38A C39A 1.384(6) . ?
C38A H38A 0.9500 . ?
C39A C44A 1.519(6) . ?
C40A C41A 1.534(7) . ?
C40A C42A 1.537(7) . ?
C40A C43A 1.540(8) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C46A 1.505(6) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C50A 1.399(6) . ?
C45A C46A 1.399(6) . ?
C46A C47A 1.393(7) . ?
C47A C48A 1.405(7) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.388(7) . ?
C48A C51A 1.517(7) . ?
C49A C50A 1.381(6) . ?
C49A H49A 0.9500 . ?
C50A C55A 1.504(6) . ?
C51A C52A 1.485(8) . ?
C51A C54A 1.547(8) . ?
C51A C53A 1.559(9) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A C57A 1.528(5) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.388(6) . ?
C56A C61A 1.417(6) . ?
C57A C58A 1.392(6) . ?
C58A C59A 1.405(6) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.392(6) . ?
C59A C62A 1.513(7) . ?
C60A C61A 1.381(7) . ?
C60A H60A 0.9500 . ?
C61A C66A 1.513(6) . ?
C62A C64A 1.478(11) . ?
C62A C64X 1.490(11) . ?
C62A C63A 1.491(9) . ?
C62A C65X 1.522(11) . ?
C62A C65A 1.612(10) . ?
C62A C63X 1.626(12) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C63X H63G 0.9800 . ?
C63X H63H 0.9800 . ?
C63X H63I 0.9800 . ?
C64X H64G 0.9800 . ?
C64X H64H 0.9800 . ?
C64X H64I 0.9800 . ?
C65X H65G 0.9800 . ?
C65X H65H 0.9800 . ?
C65X H65I 0.9800 . ?
C66A C68A 1.505(6) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C72A 1.387(6) . ?
C67A C68A 1.393(7) . ?
C68A C69A 1.385(7) . ?
C69A C70A 1.398(7) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.396(7) . ?
C70A C73A 1.534(7) . ?
C71A C72A 1.398(6) . ?
C71A H71A 0.9500 . ?
C72A C77A 1.521(6) . ?
C73A C75A 1.525(10) . ?
C73A C76A 1.534(9) . ?
C73A C74A 1.552(9) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77A C79A 1.525(7) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A C83A 1.393(7) . ?
C78A C79A 1.398(7) . ?
C79A C80A 1.381(6) . ?
C80A C81A 1.405(7) . ?
C80A H80A 0.9500 . ?
C81A C82A 1.397(7) . ?
C81A C84A 1.544(7) . ?
C82A C83A 1.403(6) . ?
C82A H82A 0.9500 . ?
C83A C88A 1.508(7) . ?
C84A C86X 1.441(15) . ?
C84A C85A 1.467(13) . ?
C84A C86A 1.500(14) . ?
C84A C87X 1.568(12) . ?
C84A C87A 1.608(12) . ?
C84A C85X 1.620(13) . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C85X H85G 0.9800 . ?
C85X H85H 0.9800 . ?
C85X H85I 0.9800 . ?
C86X H86G 0.9800 . ?
C86X H86H 0.9800 . ?
C86X H86I 0.9800 . ?
C87X H87G 0.9800 . ?
C87X H87H 0.9800 . ?
C87X H87I 0.9800 . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
N1A C89A 1.157(6) . ?
C89A C90A 1.437(7) . ?
C90A H90G 0.9800 . ?
C90A H90H 0.9800 . ?
C90A H90I 0.9800 . ?
N2A C91A 1.155(7) . ?
C91A C92A 1.466(8) . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
N3A C93A 1.436(7) . ?
C93A C94A 1.612(10) . ?
N4A C95X 1.373(10) . ?
N4A C95A 1.379(9) . ?
C95A C96A 1.371(12) . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C95X C96X 1.442(13) . ?
C96X H96G 0.9800 . ?
C96X H96H 0.9800 . ?
C96X H96I 0.9800 . ?
N5A C97A 1.152(6) . ?
C97A C98A 1.449(7) . ?
C98A H98G 0.9800 . ?
C98A H98H 0.9800 . ?
C98A H98I 0.9800 . ?
N4 C95 1.124(10) . ?
C95 C96 1.408(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C97 1.133(7) . ?
C97 C98 1.433(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N6 C99 1.149(8) . ?
C99 C100 1.434(9) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O1 97.23(14) . . ?
O2 Ti1 O9 148.34(14) . . ?
O1 Ti1 O9 107.79(14) . . ?
O2 Ti1 O3 81.17(12) . . ?
O1 Ti1 O3 174.06(15) . . ?
O9 Ti1 O3 71.94(12) . . ?
O2 Ti1 N1 85.10(14) . . ?
O1 Ti1 N1 82.19(15) . . ?
O9 Ti1 N1 79.55(14) . . ?
O3 Ti1 N1 91.96(13) . . ?
O2 Ti1 Cl1 102.51(12) . . ?
O1 Ti1 Cl1 96.52(12) . . ?
O9 Ti1 Cl1 93.78(12) . . ?
O3 Ti1 Cl1 89.41(9) . . ?
N1 Ti1 Cl1 172.39(10) . . ?
O2 Ti1 Ti2 116.33(10) . . ?
O1 Ti1 Ti2 143.61(11) . . ?
O9 Ti1 Ti2 35.88(9) . . ?
O3 Ti1 Ti2 36.17(8) . . ?
N1 Ti1 Ti2 86.86(10) . . ?
Cl1 Ti1 Ti2 89.85(4) . . ?
O4 Ti2 O10 94.90(13) . . ?
O4 Ti2 O3 95.74(13) . . ?
O10 Ti2 O3 138.66(14) . . ?
O4 Ti2 O9 152.83(16) . . ?
O10 Ti2 O9 75.92(12) . . ?
O3 Ti2 O9 76.55(12) . . ?
O4 Ti2 Cl2 104.96(12) . . ?
O10 Ti2 Cl2 109.54(13) . . ?
O3 Ti2 Cl2 105.99(12) . . ?
O9 Ti2 Cl2 102.21(13) . . ?
O4 Ti2 Ti3 133.04(10) . . ?
O10 Ti2 Ti3 39.97(9) . . ?
O3 Ti2 Ti3 111.36(9) . . ?
O9 Ti2 Ti3 36.97(9) . . ?
Cl2 Ti2 Ti3 103.37(7) . . ?
O4 Ti2 Ti1 130.32(11) . . ?
O10 Ti2 Ti1 104.89(9) . . ?
O3 Ti2 Ti1 41.56(9) . . ?
O9 Ti2 Ti1 35.10(9) . . ?
Cl2 Ti2 Ti1 110.16(7) . . ?
Ti3 Ti2 Ti1 70.28(3) . . ?
O8 Ti3 O9 95.62(14) . . ?
O8 Ti3 O7 95.16(13) . . ?
O9 Ti3 O7 140.79(14) . . ?
O8 Ti3 O10 153.21(15) . . ?
O9 Ti3 O10 76.46(12) . . ?
O7 Ti3 O10 77.06(12) . . ?
O8 Ti3 Cl3 104.34(11) . . ?
O9 Ti3 Cl3 109.18(13) . . ?
O7 Ti3 Cl3 104.38(11) . . ?
O10 Ti3 Cl3 102.43(11) . . ?
O8 Ti3 Ti2 133.65(10) . . ?
O9 Ti3 Ti2 39.85(9) . . ?
O7 Ti3 Ti2 112.88(9) . . ?
O10 Ti3 Ti2 37.64(8) . . ?
Cl3 Ti3 Ti2 103.34(5) . . ?
O8 Ti3 Ti4 131.39(10) . . ?
O9 Ti3 Ti4 106.66(10) . . ?
O7 Ti3 Ti4 42.17(8) . . ?
O10 Ti3 Ti4 34.91(9) . . ?
Cl3 Ti3 Ti4 107.93(6) . . ?
Ti2 Ti3 Ti4 71.35(3) . . ?
O6 Ti4 O5 97.18(13) . . ?
O6 Ti4 O10 145.86(14) . . ?
O5 Ti4 O10 108.17(13) . . ?
O6 Ti4 O7 81.26(11) . . ?
O5 Ti4 O7 175.19(13) . . ?
O10 Ti4 O7 71.58(11) . . ?
O6 Ti4 N2 82.42(13) . . ?
O5 Ti4 N2 80.40(14) . . ?
O10 Ti4 N2 79.76(14) . . ?
O7 Ti4 N2 94.87(13) . . ?
O6 Ti4 Cl4 102.40(11) . . ?
O5 Ti4 Cl4 96.47(11) . . ?
O10 Ti4 Cl4 97.19(11) . . ?
O7 Ti4 Cl4 88.31(9) . . ?
N2 Ti4 Cl4 174.61(10) . . ?
O6 Ti4 Ti3 114.94(9) . . ?
O5 Ti4 Ti3 143.81(10) . . ?
O10 Ti4 Ti3 35.76(8) . . ?
O7 Ti4 Ti3 35.83(7) . . ?
N2 Ti4 Ti3 87.45(11) . . ?
Cl4 Ti4 Ti3 92.63(4) . . ?
C1 O1 Ti1 148.0(3) . . ?
C12 O2 Ti1 138.8(3) . . ?
C23 O3 Ti2 132.3(3) . . ?
C23 O3 Ti1 124.8(3) . . ?
Ti2 O3 Ti1 102.27(12) . . ?
C34 O4 Ti2 162.4(3) . . ?
C45 O5 Ti4 146.4(3) . . ?
C56 O6 Ti4 138.8(3) . . ?
C67 O7 Ti3 131.5(2) . . ?
C67 O7 Ti4 126.5(2) . . ?
Ti3 O7 Ti4 102.00(12) . . ?
C78 O8 Ti3 165.5(3) . . ?
Ti3 O9 Ti1 140.13(19) . . ?
Ti3 O9 Ti2 103.18(14) . . ?
Ti1 O9 Ti2 109.02(14) . . ?
Ti2 O10 Ti4 142.96(18) . . ?
Ti2 O10 Ti3 102.39(14) . . ?
Ti4 O10 Ti3 109.33(13) . . ?
O1 C1 C6 121.2(4) . . ?
O1 C1 C2 117.2(4) . . ?
C6 C1 C2 121.6(4) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 C88 121.1(4) . . ?
C1 C2 C88 120.4(4) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C7 123.2(6) . . ?
C3 C4 C7 119.5(5) . . ?
C4 C5 C6 124.2(5) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C5 116.5(5) . . ?
C1 C6 C11 124.4(4) . . ?
C5 C6 C11 119.1(4) . . ?
C10 C7 C8 111.0(7) . . ?
C10 C7 C4 111.8(6) . . ?
C8 C7 C4 106.2(7) . . ?
C10 C7 C9 109.8(8) . . ?
C8 C7 C9 110.0(7) . . ?
C4 C7 C9 107.9(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 111.8(5) . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
C13 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 118.5(4) . . ?
O2 C12 C13 118.0(4) . . ?
C17 C12 C13 123.4(4) . . ?
C12 C13 C14 117.0(5) . . ?
C12 C13 C11 120.3(4) . . ?
C14 C13 C11 122.6(4) . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C18 121.7(5) . . ?
C14 C15 C18 121.0(5) . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C12 C17 C16 117.6(5) . . ?
C12 C17 C22 119.8(4) . . ?
C16 C17 C22 122.6(5) . . ?
C20X C18 C15 113.9(10) . . ?
C19 C18 C15 110.7(7) . . ?
C19 C18 C20 113.0(8) . . ?
C15 C18 C20 113.4(6) . . ?
C20X C18 C21X 112.9(11) . . ?
C15 C18 C21X 112.2(7) . . ?
C20X C18 C19X 110.8(12) . . ?
C15 C18 C19X 103.2(7) . . ?
C21X C18 C19X 102.8(13) . . ?
C19 C18 C21 110.2(9) . . ?
C15 C18 C21 106.9(6) . . ?
C20 C18 C21 102.2(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 113.2(4) . . ?
C17 C22 H22A 108.9 . . ?
C24 C22 H22A 108.9 . . ?
C17 C22 H22B 108.9 . . ?
C24 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C24 119.3(4) . . ?
O3 C23 C28 119.9(4) . . ?
C24 C23 C28 120.7(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C22 117.9(4) . . ?
C23 C24 C22 123.7(4) . . ?
C26 C25 C24 122.8(4) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 C29 121.9(4) . . ?
C27 C26 C29 120.8(4) . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 118.4(4) . . ?
C27 C28 C33 117.2(4) . . ?
C23 C28 C33 124.4(4) . . ?
C30 C29 C31 113.4(6) . . ?
C30 C29 C26 113.2(5) . . ?
C31 C29 C26 108.6(5) . . ?
C30 C29 C32 106.8(6) . . ?
C31 C29 C32 105.4(7) . . ?
C26 C29 C32 109.1(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 112.8(4) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C39 119.5(4) . . ?
O4 C34 C35 118.0(4) . . ?
C39 C34 C35 122.5(4) . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 C33 122.0(4) . . ?
C34 C35 C33 119.8(4) . . ?
C35 C36 C37 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C40 124.1(4) . . ?
C36 C37 C40 118.3(4) . . ?
C37 C38 C39 122.9(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C38 117.0(4) . . ?
C34 C39 C44 121.3(4) . . ?
C38 C39 C44 121.7(4) . . ?
C43 C40 C42 109.0(5) . . ?
C43 C40 C37 111.3(4) . . ?
C42 C40 C37 111.1(4) . . ?
C43 C40 C41 108.8(5) . . ?
C42 C40 C41 108.8(4) . . ?
C37 C40 C41 107.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C46 113.4(4) . . ?
C39 C44 H44A 108.9 . . ?
C46 C44 H44A 108.9 . . ?
C39 C44 H44B 108.9 . . ?
C46 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
O5 C45 C46 117.7(4) . . ?
O5 C45 C50 122.3(4) . . ?
C46 C45 C50 120.1(4) . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 C44 120.9(4) . . ?
C45 C46 C44 120.1(4) . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 116.8(4) . . ?
C49 C48 C51 119.6(4) . . ?
C47 C48 C51 123.6(4) . . ?
C50 C49 C48 123.7(4) . . ?
C50 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
C49 C50 C45 118.3(4) . . ?
C49 C50 C55 117.9(4) . . ?
C45 C50 C55 123.8(4) . . ?
C54 C51 C52 110.9(5) . . ?
C54 C51 C48 112.7(4) . . ?
C52 C51 C48 109.9(5) . . ?
C54 C51 C53 107.3(5) . . ?
C52 C51 C53 106.8(6) . . ?
C48 C51 C53 109.1(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C50 112.1(4) . . ?
C57 C55 H55A 109.2 . . ?
C50 C55 H55A 109.2 . . ?
C57 C55 H55B 109.2 . . ?
C50 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O6 C56 C57 119.2(4) . . ?
O6 C56 C61 117.9(4) . . ?
C57 C56 C61 122.8(4) . . ?
C56 C57 C58 117.0(4) . . ?
C56 C57 C55 118.6(4) . . ?
C58 C57 C55 124.3(4) . . ?
C59 C58 C57 122.4(4) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 118.3(4) . . ?
C58 C59 C62 123.6(4) . . ?
C60 C59 C62 118.1(4) . . ?
C61 C60 C59 122.0(4) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C56 117.4(4) . . ?
C60 C61 C66 123.0(4) . . ?
C56 C61 C66 119.4(4) . . ?
C63 C62 C64 110.2(5) . . ?
C63 C62 C59 111.5(4) . . ?
C64 C62 C59 110.3(4) . . ?
C63 C62 C65 109.0(5) . . ?
C64 C62 C65 107.8(5) . . ?
C59 C62 C65 108.0(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 114.3(4) . . ?
C61 C66 H66A 108.7 . . ?
C68 C66 H66A 108.7 . . ?
C61 C66 H66B 108.7 . . ?
C68 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
O7 C67 C72 120.5(4) . . ?
O7 C67 C68 119.0(4) . . ?
C72 C67 C68 120.5(4) . . ?
C69 C68 C67 118.6(4) . . ?
C69 C68 C66 118.2(4) . . ?
C67 C68 C66 123.2(4) . . ?
C68 C69 C70 122.6(4) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 117.2(4) . . ?
C71 C70 C73 123.1(4) . . ?
C69 C70 C73 119.8(4) . . ?
C70 C71 C72 122.5(4) . . ?
C70 C71 H71 118.7 . . ?
C72 C71 H71 118.7 . . ?
C67 C72 C71 118.5(4) . . ?
C67 C72 C77 123.9(4) . . ?
C71 C72 C77 117.6(4) . . ?
C76 C73 C75 108.5(4) . . ?
C76 C73 C70 111.4(4) . . ?
C75 C73 C70 110.0(4) . . ?
C76 C73 C74 109.1(4) . . ?
C75 C73 C74 109.2(4) . . ?
C70 C73 C74 108.6(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 C79 111.0(3) . . ?
C72 C77 H77A 109.4 . . ?
C79 C77 H77A 109.4 . . ?
C72 C77 H77B 109.4 . . ?
C79 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
O8 C78 C79 118.9(4) . . ?
O8 C78 C83 118.7(4) . . ?
C79 C78 C83 122.4(4) . . ?
C80 C79 C78 118.1(4) . . ?
C80 C79 C77 121.9(4) . . ?
C78 C79 C77 120.0(4) . . ?
C79 C80 C81 122.0(4) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C82 C81 C80 117.3(4) . . ?
C82 C81 C84 122.8(4) . . ?
C80 C81 C84 119.9(4) . . ?
C83 C82 C81 122.4(4) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C78 117.6(4) . . ?
C82 C83 C88 120.3(4) . . ?
C78 C83 C88 122.1(4) . . ?
C85 C84 C81 109.4(4) . . ?
C85 C84 C86 109.9(5) . . ?
C81 C84 C86 112.4(5) . . ?
C85 C84 C87 107.9(5) . . ?
C81 C84 C87 109.3(4) . . ?
C86 C84 C87 107.8(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 111.1(4) . . ?
C2 C88 H88A 109.4 . . ?
C83 C88 H88A 109.4 . . ?
C2 C88 H88B 109.4 . . ?
C83 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C89 N1 Ti1 167.8(5) . . ?
N1 C89 C90X 167(2) . . ?
N1 C89 C90 151(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90X H90D 109.5 . . ?
C89 C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89 C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C91 N2 Ti4 143.3(4) . . ?
N2 C91 C92 177.4(6) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O12 Ti5 O11 99.31(15) . . ?
O12 Ti5 N2A 88.58(16) . . ?
O11 Ti5 N2A 169.49(18) . . ?
O12 Ti5 N1A 171.89(15) . . ?
O11 Ti5 N1A 88.65(15) . . ?
N2A Ti5 N1A 83.33(16) . . ?
O12 Ti5 Cl6 94.75(13) . . ?
O11 Ti5 Cl6 99.78(11) . . ?
N2A Ti5 Cl6 86.36(16) . . ?
N1A Ti5 Cl6 85.34(12) . . ?
O12 Ti5 Cl5 96.83(13) . . ?
O11 Ti5 Cl5 90.70(11) . . ?
N2A Ti5 Cl5 81.42(16) . . ?
N1A Ti5 Cl5 81.43(12) . . ?
Cl6 Ti5 Cl5 162.91(7) . . ?
O13 Ti6 O14 96.12(15) . . ?
O13 Ti6 N4A 92.75(15) . . ?
O14 Ti6 N4A 169.60(16) . . ?
O13 Ti6 N3A 173.17(16) . . ?
O14 Ti6 N3A 88.97(15) . . ?
N4A Ti6 N3A 81.77(15) . . ?
O13 Ti6 Cl8 96.65(14) . . ?
O14 Ti6 Cl8 97.96(13) . . ?
N4A Ti6 Cl8 86.35(13) . . ?
N3A Ti6 Cl8 87.12(12) . . ?
O13 Ti6 Cl7 90.62(13) . . ?
O14 Ti6 Cl7 93.15(12) . . ?
N4A Ti6 Cl7 81.32(12) . . ?
N3A Ti6 Cl7 84.54(12) . . ?
Cl8 Ti6 Cl7 165.98(7) . . ?
O15 Ti7 O16 98.42(15) . . ?
O15 Ti7 O19 92.65(15) . . ?
O16 Ti7 O19 164.48(15) . . ?
O15 Ti7 N5A 173.91(15) . . ?
O16 Ti7 N5A 87.47(15) . . ?
O19 Ti7 N5A 81.27(16) . . ?
O15 Ti7 Cl10 94.56(11) . . ?
O16 Ti7 Cl10 99.14(11) . . ?
O19 Ti7 Cl10 90.73(13) . . ?
N5A Ti7 Cl10 85.99(12) . . ?
O15 Ti7 Cl9 95.39(12) . . ?
O16 Ti7 Cl9 87.20(10) . . ?
O19 Ti7 Cl9 80.94(13) . . ?
N5A Ti7 Cl9 83.29(12) . . ?
Cl10 Ti7 Cl9 167.29(6) . . ?
C1A O11 Ti5 149.3(3) . . ?
C12A O12 Ti5 155.4(3) . . ?
C23A O13 Ti6 157.5(3) . . ?
C34A O14 Ti6 141.5(3) . . ?
C45A O15 Ti7 163.2(3) . . ?
C56A O16 Ti7 139.9(3) . . ?
C67A O17 H17 109.5 . . ?
C78A O18 H18 109.5 . . ?
O11 C1A C6A 119.6(4) . . ?
O11 C1A C2A 118.2(4) . . ?
C6A C1A C2A 122.1(4) . . ?
C3A C2A C1A 116.9(4) . . ?
C3A C2A C88A 123.4(4) . . ?
C1A C2A C88A 119.5(4) . . ?
C2A C3A C4A 123.1(5) . . ?
C2A C3A H3A 118.4 . . ?
C4A C3A H3A 118.4 . . ?
C5A C4A C3A 116.8(5) . . ?
C5A C4A C7A 122.7(5) . . ?
C3A C4A C7A 120.4(5) . . ?
C6A C5A C4A 122.7(5) . . ?
C6A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?
C5A C6A C1A 118.2(4) . . ?
C5A C6A C11A 120.4(4) . . ?
C1A C6A C11A 121.4(4) . . ?
C8A C7A C10A 110.1(7) . . ?
C8A C7A C9A 109.3(6) . . ?
C10A C7A C9A 107.0(6) . . ?
C8A C7A C4A 108.3(6) . . ?
C10A C7A C4A 111.8(5) . . ?
C9A C7A C4A 110.4(5) . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7A C9A H9D 109.5 . . ?
C7A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6A C11A C13A 112.7(4) . . ?
C6A C11A H11C 109.0 . . ?
C13A C11A H11C 109.0 . . ?
C6A C11A H11D 109.0 . . ?
C13A C11A H11D 109.0 . . ?
H11C C11A H11D 107.8 . . ?
O12 C12A C17A 118.5(4) . . ?
O12 C12A C13A 120.2(4) . . ?
C17A C12A C13A 121.4(4) . . ?
C14A C13A C12A 117.4(4) . . ?
C14A C13A C11A 121.9(4) . . ?
C12A C13A C11A 120.6(4) . . ?
C13A C14A C15A 122.8(4) . . ?
C13A C14A H14A 118.6 . . ?
C15A C14A H14A 118.6 . . ?
C16A C15A C14A 117.4(5) . . ?
C16A C15A C18A 119.8(5) . . ?
C14A C15A C18A 122.8(5) . . ?
C17A C16A C15A 122.5(4) . . ?
C17A C16A H16A 118.8 . . ?
C15A C16A H16A 118.8 . . ?
C16A C17A C12A 118.1(4) . . ?
C16A C17A C22A 124.0(4) . . ?
C12A C17A C22A 117.9(4) . . ?
C19A C18A C15A 112.8(5) . . ?
C19A C18A C21A 109.7(6) . . ?
C15A C18A C21A 109.9(5) . . ?
C19A C18A C20A 107.2(7) . . ?
C15A C18A C20A 107.9(6) . . ?
C21A C18A C20A 109.3(7) . . ?
C18A C19A H19G 109.5 . . ?
C18A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C18A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C18A C20A H20G 109.5 . . ?
C18A C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C18A C20A H20I 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C18A C21A H21G 109.5 . . ?
C18A C21A H21H 109.5 . . ?
H21G C21A H21H 109.5 . . ?
C18A C21A H21I 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C17A C22A C24A 113.9(4) . . ?
C17A C22A H22C 108.8 . . ?
C24A C22A H22C 108.8 . . ?
C17A C22A H22D 108.8 . . ?
C24A C22A H22D 108.8 . . ?
H22C C22A H22D 107.7 . . ?
O13 C23A C24A 118.9(4) . . ?
O13 C23A C28A 118.5(5) . . ?
C24A C23A C28A 122.7(5) . . ?
C25A C24A C23A 118.0(4) . . ?
C25A C24A C22A 121.2(5) . . ?
C23A C24A C22A 120.7(5) . . ?
C24A C25A C26A 122.9(5) . . ?
C24A C25A H25A 118.6 . . ?
C26A C25A H25A 118.6 . . ?
C27A C26A C25A 116.3(5) . . ?
C27A C26A C29A 120.5(5) . . ?
C25A C26A C29A 123.2(5) . . ?
C28A C27A C26A 123.3(5) . . ?
C28A C27A H27A 118.4 . . ?
C26A C27A H27A 118.4 . . ?
C27A C28A C23A 116.7(5) . . ?
C27A C28A C33A 121.9(4) . . ?
C23A C28A C33A 121.4(5) . . ?
C31A C29A C26A 110.1(8) . . ?
C31A C29A C30A 112.1(7) . . ?
C26A C29A C30A 113.4(5) . . ?
C31A C29A C32A 109.3(7) . . ?
C26A C29A C32A 108.3(6) . . ?
C30A C29A C32A 103.3(8) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C28A C33A C35A 111.6(5) . . ?
C28A C33A H33C 109.3 . . ?
C35A C33A H33C 109.3 . . ?
C28A C33A H33D 109.3 . . ?
C35A C33A H33D 109.3 . . ?
H33C C33A H33D 108.0 . . ?
O14 C34A C39A 118.4(4) . . ?
O14 C34A C35A 120.6(4) . . ?
C39A C34A C35A 121.1(4) . . ?
C36A C35A C34A 117.6(4) . . ?
C36A C35A C33A 120.6(4) . . ?
C34A C35A C33A 121.7(4) . . ?
C37A C36A C35A 123.5(4) . . ?
C37A C36A H36A 118.3 . . ?
C35A C36A H36A 118.3 . . ?
C36A C37A C38A 116.5(4) . . ?
C36A C37A C40A 124.1(4) . . ?
C38A C37A C40A 119.4(4) . . ?
C39A C38A C37A 123.0(4) . . ?
C39A C38A H38A 118.5 . . ?
C37A C38A H38A 118.5 . . ?
C38A C39A C34A 118.4(4) . . ?
C38A C39A C44A 121.0(4) . . ?
C34A C39A C44A 120.4(4) . . ?
C37A C40A C41A 112.1(4) . . ?
C37A C40A C42A 109.4(4) . . ?
C41A C40A C42A 108.1(4) . . ?
C37A C40A C43A 110.1(4) . . ?
C41A C40A C43A 107.9(5) . . ?
C42A C40A C43A 109.2(4) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C46A C44A C39A 117.2(4) . . ?
C46A C44A H44C 108.0 . . ?
C39A C44A H44C 108.0 . . ?
C46A C44A H44D 108.0 . . ?
C39A C44A H44D 108.0 . . ?
H44C C44A H44D 107.2 . . ?
O15 C45A C50A 119.7(4) . . ?
O15 C45A C46A 118.3(4) . . ?
C50A C45A C46A 122.0(4) . . ?
C47A C46A C45A 117.5(4) . . ?
C47A C46A C44A 125.4(4) . . ?
C45A C46A C44A 117.1(4) . . ?
C46A C47A C48A 122.0(4) . . ?
C46A C47A H47A 119.0 . . ?
C48A C47A H47A 119.0 . . ?
C49A C48A C47A 117.8(4) . . ?
C49A C48A C51A 119.0(4) . . ?
C47A C48A C51A 123.1(4) . . ?
C50A C49A C48A 122.4(4) . . ?
C50A C49A H49A 118.8 . . ?
C48A C49A H49A 118.8 . . ?
C49A C50A C45A 118.1(4) . . ?
C49A C50A C55A 121.3(4) . . ?
C45A C50A C55A 120.6(4) . . ?
C52A C51A C48A 113.2(5) . . ?
C52A C51A C54A 109.5(5) . . ?
C48A C51A C54A 109.8(4) . . ?
C52A C51A C53A 108.7(5) . . ?
C48A C51A C53A 108.9(5) . . ?
C54A C51A C53A 106.5(5) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51A C54A H54D 109.5 . . ?
C51A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C50A C55A C57A 114.3(4) . . ?
C50A C55A H55C 108.7 . . ?
C57A C55A H55C 108.7 . . ?
C50A C55A H55D 108.7 . . ?
C57A C55A H55D 108.7 . . ?
H55C C55A H55D 107.6 . . ?
O16 C56A C57A 121.1(4) . . ?
O16 C56A C61A 118.2(4) . . ?
C57A C56A C61A 120.6(4) . . ?
C56A C57A C58A 119.3(4) . . ?
C56A C57A C55A 121.5(4) . . ?
C58A C57A C55A 119.1(4) . . ?
C57A C58A C59A 121.9(4) . . ?
C57A C58A H58A 119.0 . . ?
C59A C58A H58A 119.0 . . ?
C60A C59A C58A 116.8(4) . . ?
C60A C59A C62A 121.6(4) . . ?
C58A C59A C62A 121.6(4) . . ?
C61A C60A C59A 123.6(4) . . ?
C61A C60A H60A 118.2 . . ?
C59A C60A H60A 118.2 . . ?
C60A C61A C56A 117.8(4) . . ?
C60A C61A C66A 122.6(4) . . ?
C56A C61A C66A 119.3(4) . . ?
C64A C62A C63A 116.2(8) . . ?
C64A C62A C59A 110.5(6) . . ?
C64X C62A C59A 118.6(7) . . ?
C63A C62A C59A 114.0(6) . . ?
C64X C62A C65X 111.8(8) . . ?
C59A C62A C65X 111.7(7) . . ?
C64A C62A C65A 105.0(8) . . ?
C63A C62A C65A 105.0(8) . . ?
C59A C62A C65A 104.8(6) . . ?
C64X C62A C63X 104.4(9) . . ?
C59A C62A C63X 107.1(6) . . ?
C65X C62A C63X 101.3(9) . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62A C63X H63G 109.5 . . ?
C62A C63X H63H 109.5 . . ?
H63G C63X H63H 109.5 . . ?
C62A C63X H63I 109.5 . . ?
H63G C63X H63I 109.5 . . ?
H63H C63X H63I 109.5 . . ?
C62A C64X H64G 109.5 . . ?
C62A C64X H64H 109.5 . . ?
H64G C64X H64H 109.5 . . ?
C62A C64X H64I 109.5 . . ?
H64G C64X H64I 109.5 . . ?
H64H C64X H64I 109.5 . . ?
C62A C65X H65G 109.5 . . ?
C62A C65X H65H 109.5 . . ?
H65G C65X H65H 109.5 . . ?
C62A C65X H65I 109.5 . . ?
H65G C65X H65I 109.5 . . ?
H65H C65X H65I 109.5 . . ?
C68A C66A C61A 113.6(4) . . ?
C68A C66A H66C 108.9 . . ?
C61A C66A H66C 108.9 . . ?
C68A C66A H66D 108.9 . . ?
C61A C66A H66D 108.9 . . ?
H66C C66A H66D 107.7 . . ?
O17 C67A C72A 117.1(4) . . ?
O17 C67A C68A 120.5(4) . . ?
C72A C67A C68A 122.4(4) . . ?
C69A C68A C67A 117.5(4) . . ?
C69A C68A C66A 119.4(4) . . ?
C67A C68A C66A 122.7(4) . . ?
C68A C69A C70A 123.4(4) . . ?
C68A C69A H69A 118.3 . . ?
C70A C69A H69A 118.3 . . ?
C71A C70A C69A 116.1(5) . . ?
C71A C70A C73A 123.1(5) . . ?
C69A C70A C73A 120.8(4) . . ?
C70A C71A C72A 123.2(5) . . ?
C70A C71A H71A 118.4 . . ?
C72A C71A H71A 118.4 . . ?
C67A C72A C71A 117.3(4) . . ?
C67A C72A C77A 122.8(4) . . ?
C71A C72A C77A 119.8(4) . . ?
C75A C73A C76A 108.7(5) . . ?
C75A C73A C70A 109.2(6) . . ?
C76A C73A C70A 112.1(4) . . ?
C75A C73A C74A 111.5(7) . . ?
C76A C73A C74A 105.0(6) . . ?
C70A C73A C74A 110.3(4) . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73A C75A H75D 109.5 . . ?
C73A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C73A C76A H76D 109.5 . . ?
C73A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C73A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C72A C77A C79A 115.9(5) . . ?
C72A C77A H77C 108.3 . . ?
C79A C77A H77C 108.3 . . ?
C72A C77A H77D 108.3 . . ?
C79A C77A H77D 108.3 . . ?
H77C C77A H77D 107.4 . . ?
O18 C78A C83A 116.2(4) . . ?
O18 C78A C79A 121.9(4) . . ?
C83A C78A C79A 121.9(4) . . ?
C80A C79A C78A 117.8(4) . . ?
C80A C79A C77A 119.9(4) . . ?
C78A C79A C77A 122.2(4) . . ?
C79A C80A C81A 123.3(5) . . ?
C79A C80A H80A 118.4 . . ?
C81A C80A H80A 118.4 . . ?
C82A C81A C80A 116.7(4) . . ?
C82A C81A C84A 121.1(5) . . ?
C80A C81A C84A 122.2(5) . . ?
C81A C82A C83A 122.2(5) . . ?
C81A C82A H82A 118.9 . . ?
C83A C82A H82A 118.9 . . ?
C78A C83A C82A 118.1(4) . . ?
C78A C83A C88A 122.2(4) . . ?
C82A C83A C88A 119.7(4) . . ?
C85A C84A C86A 114.1(12) . . ?
C86X C84A C81A 117.2(12) . . ?
C85A C84A C81A 114.0(9) . . ?
C86A C84A C81A 109.0(10) . . ?
C86X C84A C87X 119.3(10) . . ?
C81A C84A C87X 110.6(7) . . ?
C85A C84A C87A 108.9(11) . . ?
C86A C84A C87A 102.3(10) . . ?
C81A C84A C87A 107.7(7) . . ?
C86X C84A C85X 108.3(12) . . ?
C81A C84A C85X 103.0(8) . . ?
C87X C84A C85X 94.4(11) . . ?
C84A C85A H85D 109.5 . . ?
C84A C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84A C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C84A C86A H86D 109.5 . . ?
C84A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C84A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C84A C87A H87D 109.5 . . ?
C84A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C84A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C84A C85X H85G 109.5 . . ?
C84A C85X H85H 109.5 . . ?
H85G C85X H85H 109.5 . . ?
C84A C85X H85I 109.5 . . ?
H85G C85X H85I 109.5 . . ?
H85H C85X H85I 109.5 . . ?
C84A C86X H86G 109.5 . . ?
C84A C86X H86H 109.5 . . ?
H86G C86X H86H 109.5 . . ?
C84A C86X H86I 109.5 . . ?
H86G C86X H86I 109.5 . . ?
H86H C86X H86I 109.5 . . ?
C84A C87X H87G 109.5 . . ?
C84A C87X H87H 109.5 . . ?
H87G C87X H87H 109.5 . . ?
C84A C87X H87I 109.5 . . ?
H87G C87X H87I 109.5 . . ?
H87H C87X H87I 109.5 . . ?
C83A C88A C2A 114.1(4) . . ?
C83A C88A H88C 108.7 . . ?
C2A C88A H88C 108.7 . . ?
C83A C88A H88D 108.7 . . ?
C2A C88A H88D 108.7 . . ?
H88C C88A H88D 107.6 . . ?
C89A N1A Ti5 176.1(4) . . ?
N1A C89A C90A 178.6(6) . . ?
C89A C90A H90G 109.5 . . ?
C89A C90A H90H 109.5 . . ?
H90G C90A H90H 109.5 . . ?
C89A C90A H90I 109.5 . . ?
H90G C90A H90I 109.5 . . ?
H90H C90A H90I 109.5 . . ?
C91A N2A Ti5 164.2(5) . . ?
N2A C91A C92A 177.6(8) . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C93A N3A Ti6 128.6(4) . . ?
N3A C93A C94A 114.4(6) . . ?
C95X N4A Ti6 128.9(8) . . ?
C95A N4A Ti6 130.4(6) . . ?
C96A C95A N4A 126.7(11) . . ?
C95A C96A H96D 109.5 . . ?
C95A C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C95A C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
N4A C95X C96X 168.9(15) . . ?
C95X C96X H96G 109.5 . . ?
C95X C96X H96H 109.5 . . ?
H96G C96X H96H 109.5 . . ?
C95X C96X H96I 109.5 . . ?
H96G C96X H96I 109.5 . . ?
H96H C96X H96I 109.5 . . ?
C97A N5A Ti7 177.1(4) . . ?
N5A C97A C98A 179.4(6) . . ?
C97A C98A H98G 109.5 . . ?
C97A C98A H98H 109.5 . . ?
H98G C98A H98H 109.5 . . ?
C97A C98A H98I 109.5 . . ?
H98G C98A H98I 109.5 . . ?
H98H C98A H98I 109.5 . . ?
N4 C95 C96 179.2(17) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 178.6(7) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 178.5(10) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -41.6(6) . . . . ?
O9 Ti1 O1 C1 118.8(6) . . . . ?
N1 Ti1 O1 C1 42.5(6) . . . . ?
Cl1 Ti1 O1 C1 -145.1(6) . . . . ?
Ti2 Ti1 O1 C1 116.2(6) . . . . ?
O1 Ti1 O2 C12 62.2(5) . . . . ?
O9 Ti1 O2 C12 -80.2(5) . . . . ?
O3 Ti1 O2 C12 -112.0(5) . . . . ?
N1 Ti1 O2 C12 -19.2(4) . . . . ?
Cl1 Ti1 O2 C12 160.6(4) . . . . ?
Ti2 Ti1 O2 C12 -103.3(4) . . . . ?
O10 Ti2 O4 C34 74.6(9) . . . . ?
O3 Ti2 O4 C34 -65.4(9) . . . . ?
O9 Ti2 O4 C34 6.2(10) . . . . ?
Cl2 Ti2 O4 C34 -173.7(8) . . . . ?
Ti3 Ti2 O4 C34 61.1(9) . . . . ?
Ti1 Ti2 O4 C34 -39.7(9) . . . . ?
O6 Ti4 O5 C45 -42.6(5) . . . . ?
O10 Ti4 O5 C45 114.2(5) . . . . ?
N2 Ti4 O5 C45 38.4(5) . . . . ?
Cl4 Ti4 O5 C45 -146.0(5) . . . . ?
Ti3 Ti4 O5 C45 110.5(5) . . . . ?
O5 Ti4 O6 C56 63.6(4) . . . . ?
O10 Ti4 O6 C56 -74.6(5) . . . . ?
O7 Ti4 O6 C56 -111.8(4) . . . . ?
N2 Ti4 O6 C56 -15.7(4) . . . . ?
Cl4 Ti4 O6 C56 161.8(4) . . . . ?
Ti3 Ti4 O6 C56 -99.3(4) . . . . ?
O9 Ti3 O8 C78 89.5(11) . . . . ?
O7 Ti3 O8 C78 -52.7(11) . . . . ?
O10 Ti3 O8 C78 18.6(12) . . . . ?
Cl3 Ti3 O8 C78 -159.0(11) . . . . ?
Ti2 Ti3 O8 C78 76.0(11) . . . . ?
Ti4 Ti3 O8 C78 -28.5(11) . . . . ?
O8 Ti3 O9 Ti1 -21.3(3) . . . . ?
O7 Ti3 O9 Ti1 83.9(3) . . . . ?
O10 Ti3 O9 Ti1 132.7(3) . . . . ?
Cl3 Ti3 O9 Ti1 -128.7(3) . . . . ?
Ti2 Ti3 O9 Ti1 143.4(4) . . . . ?
Ti4 Ti3 O9 Ti1 115.0(3) . . . . ?
O8 Ti3 O9 Ti2 -164.72(16) . . . . ?
O7 Ti3 O9 Ti2 -59.4(3) . . . . ?
O10 Ti3 O9 Ti2 -10.70(15) . . . . ?
Cl3 Ti3 O9 Ti2 87.96(15) . . . . ?
Ti4 Ti3 O9 Ti2 -28.42(17) . . . . ?
O4 Ti2 O10 Ti4 -16.0(3) . . . . ?
O3 Ti2 O10 Ti4 88.5(3) . . . . ?
O9 Ti2 O10 Ti4 138.1(3) . . . . ?
Cl2 Ti2 O10 Ti4 -123.7(3) . . . . ?
Ti3 Ti2 O10 Ti4 148.6(4) . . . . ?
Ti1 Ti2 O10 Ti4 118.0(3) . . . . ?
O4 Ti2 O10 Ti3 -164.60(16) . . . . ?
O3 Ti2 O10 Ti3 -60.2(3) . . . . ?
O9 Ti2 O10 Ti3 -10.56(15) . . . . ?
Cl2 Ti2 O10 Ti3 87.62(14) . . . . ?
Ti1 Ti2 O10 Ti3 -30.59(15) . . . . ?
Ti1 O1 C1 C6 57.2(9) . . . . ?
Ti1 O1 C1 C2 -122.8(5) . . . . ?
O1 C1 C2 C3 -179.7(5) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
O1 C1 C2 C88 -3.2(7) . . . . ?
C6 C1 C2 C88 176.9(5) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C88 C2 C3 C4 -175.9(6) . . . . ?
C2 C3 C4 C5 -2.1(11) . . . . ?
C2 C3 C4 C7 173.4(7) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
C7 C4 C5 C6 -172.5(7) . . . . ?
O1 C1 C6 C5 -179.7(5) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
O1 C1 C6 C11 0.3(8) . . . . ?
C2 C1 C6 C11 -179.8(5) . . . . ?
C4 C5 C6 C1 -1.9(10) . . . . ?
C4 C5 C6 C11 178.1(7) . . . . ?
C5 C4 C7 C10 -4.8(12) . . . . ?
C3 C4 C7 C10 179.9(8) . . . . ?
C5 C4 C7 C8 -126.0(8) . . . . ?
C3 C4 C7 C8 58.7(9) . . . . ?
C5 C4 C7 C9 116.0(8) . . . . ?
C3 C4 C7 C9 -59.3(10) . . . . ?
C1 C6 C11 C13 -87.2(6) . . . . ?
C5 C6 C11 C13 92.8(6) . . . . ?
Ti1 O2 C12 C17 90.9(5) . . . . ?
Ti1 O2 C12 C13 -86.9(6) . . . . ?
O2 C12 C13 C14 -179.1(5) . . . . ?
C17 C12 C13 C14 3.2(8) . . . . ?
O2 C12 C13 C11 3.0(7) . . . . ?
C17 C12 C13 C11 -174.7(5) . . . . ?
C6 C11 C13 C12 91.7(6) . . . . ?
C6 C11 C13 C14 -86.1(6) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C11 C13 C14 C15 177.7(5) . . . . ?
C13 C14 C15 C16 -2.7(8) . . . . ?
C13 C14 C15 C18 177.0(6) . . . . ?
C14 C15 C16 C17 2.7(8) . . . . ?
C18 C15 C16 C17 -177.0(6) . . . . ?
O2 C12 C17 C16 179.1(4) . . . . ?
C13 C12 C17 C16 -3.3(7) . . . . ?
O2 C12 C17 C22 -4.0(7) . . . . ?
C13 C12 C17 C22 173.7(5) . . . . ?
C15 C16 C17 C12 0.1(8) . . . . ?
C15 C16 C17 C22 -176.7(5) . . . . ?
C16 C15 C18 C20X 124.0(12) . . . . ?
C14 C15 C18 C20X -55.7(13) . . . . ?
C16 C15 C18 C19 -61.9(10) . . . . ?
C14 C15 C18 C19 118.4(9) . . . . ?
C16 C15 C18 C20 169.9(7) . . . . ?
C14 C15 C18 C20 -9.8(10) . . . . ?
C16 C15 C18 C21X -5.8(13) . . . . ?
C14 C15 C18 C21X 174.5(11) . . . . ?
C16 C15 C18 C19X -115.8(12) . . . . ?
C14 C15 C18 C19X 64.5(13) . . . . ?
C16 C15 C18 C21 58.1(10) . . . . ?
C14 C15 C18 C21 -121.6(8) . . . . ?
C12 C17 C22 C24 57.7(6) . . . . ?
C16 C17 C22 C24 -125.5(5) . . . . ?
Ti2 O3 C23 C24 -118.8(4) . . . . ?
Ti1 O3 C23 C24 72.0(5) . . . . ?
Ti2 O3 C23 C28 64.7(6) . . . . ?
Ti1 O3 C23 C28 -104.5(4) . . . . ?
O3 C23 C24 C25 -174.5(4) . . . . ?
C28 C23 C24 C25 2.0(7) . . . . ?
O3 C23 C24 C22 3.2(7) . . . . ?
C28 C23 C24 C22 179.7(4) . . . . ?
C17 C22 C24 C25 74.5(5) . . . . ?
C17 C22 C24 C23 -103.2(5) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C22 C24 C25 C26 -178.2(4) . . . . ?
C24 C25 C26 C27 -1.9(7) . . . . ?
C24 C25 C26 C29 179.4(5) . . . . ?
C25 C26 C27 C28 2.7(7) . . . . ?
C29 C26 C27 C28 -178.6(4) . . . . ?
C26 C27 C28 C23 -1.2(7) . . . . ?
C26 C27 C28 C33 177.3(4) . . . . ?
O3 C23 C28 C27 175.2(4) . . . . ?
C24 C23 C28 C27 -1.3(7) . . . . ?
O3 C23 C28 C33 -3.1(7) . . . . ?
C24 C23 C28 C33 -179.6(4) . . . . ?
C25 C26 C29 C30 -19.1(7) . . . . ?
C27 C26 C29 C30 162.2(5) . . . . ?
C25 C26 C29 C31 107.7(7) . . . . ?
C27 C26 C29 C31 -71.0(8) . . . . ?
C25 C26 C29 C32 -137.9(6) . . . . ?
C27 C26 C29 C32 43.4(8) . . . . ?
C27 C28 C33 C35 79.8(5) . . . . ?
C23 C28 C33 C35 -101.8(5) . . . . ?
Ti2 O4 C34 C39 -142.3(7) . . . . ?
Ti2 O4 C34 C35 38.3(10) . . . . ?
O4 C34 C35 C36 175.1(4) . . . . ?
C39 C34 C35 C36 -4.3(6) . . . . ?
O4 C34 C35 C33 -4.8(6) . . . . ?
C39 C34 C35 C33 175.9(4) . . . . ?
C28 C33 C35 C36 -101.8(5) . . . . ?
C28 C33 C35 C34 78.1(5) . . . . ?
C34 C35 C36 C37 1.2(6) . . . . ?
C33 C35 C36 C37 -178.9(4) . . . . ?
C35 C36 C37 C38 2.3(6) . . . . ?
C35 C36 C37 C40 -177.1(4) . . . . ?
C36 C37 C38 C39 -3.2(6) . . . . ?
C40 C37 C38 C39 176.2(4) . . . . ?
O4 C34 C39 C38 -175.9(4) . . . . ?
C35 C34 C39 C38 3.4(6) . . . . ?
O4 C34 C39 C44 6.2(6) . . . . ?
C35 C34 C39 C44 -174.5(4) . . . . ?
C37 C38 C39 C34 0.4(6) . . . . ?
C37 C38 C39 C44 178.3(4) . . . . ?
C38 C37 C40 C43 128.3(5) . . . . ?
C36 C37 C40 C43 -52.4(6) . . . . ?
C38 C37 C40 C42 6.6(7) . . . . ?
C36 C37 C40 C42 -174.0(5) . . . . ?
C38 C37 C40 C41 -112.5(5) . . . . ?
C36 C37 C40 C41 66.8(6) . . . . ?
C34 C39 C44 C46 122.3(4) . . . . ?
C38 C39 C44 C46 -55.6(5) . . . . ?
Ti4 O5 C45 C46 -122.2(5) . . . . ?
Ti4 O5 C45 C50 57.3(7) . . . . ?
O5 C45 C46 C47 176.8(4) . . . . ?
C50 C45 C46 C47 -2.7(7) . . . . ?
O5 C45 C46 C44 -2.9(6) . . . . ?
C50 C45 C46 C44 177.6(4) . . . . ?
C39 C44 C46 C47 115.0(5) . . . . ?
C39 C44 C46 C45 -65.3(5) . . . . ?
C45 C46 C47 C48 1.2(7) . . . . ?
C44 C46 C47 C48 -179.1(4) . . . . ?
C46 C47 C48 C49 1.7(7) . . . . ?
C46 C47 C48 C51 -177.1(5) . . . . ?
C47 C48 C49 C50 -3.2(8) . . . . ?
C51 C48 C49 C50 175.6(5) . . . . ?
C48 C49 C50 C45 1.7(7) . . . . ?
C48 C49 C50 C55 -176.7(5) . . . . ?
O5 C45 C50 C49 -178.2(4) . . . . ?
C46 C45 C50 C49 1.3(7) . . . . ?
O5 C45 C50 C55 0.1(7) . . . . ?
C46 C45 C50 C55 179.6(4) . . . . ?
C49 C48 C51 C54 -173.7(5) . . . . ?
C47 C48 C51 C54 5.1(8) . . . . ?
C49 C48 C51 C52 62.1(7) . . . . ?
C47 C48 C51 C52 -119.1(6) . . . . ?
C49 C48 C51 C53 -54.7(7) . . . . ?
C47 C48 C51 C53 124.1(6) . . . . ?
C49 C50 C55 C57 89.7(5) . . . . ?
C45 C50 C55 C57 -88.6(5) . . . . ?
Ti4 O6 C56 C57 -87.3(5) . . . . ?
Ti4 O6 C56 C61 89.1(5) . . . . ?
O6 C56 C57 C58 178.9(4) . . . . ?
C61 C56 C57 C58 2.6(6) . . . . ?
O6 C56 C57 C55 2.5(6) . . . . ?
C61 C56 C57 C55 -173.7(4) . . . . ?
C50 C55 C57 C56 92.2(5) . . . . ?
C50 C55 C57 C58 -83.8(5) . . . . ?
C56 C57 C58 C59 -0.5(6) . . . . ?
C55 C57 C58 C59 175.6(4) . . . . ?
C57 C58 C59 C60 -1.0(7) . . . . ?
C57 C58 C59 C62 178.6(4) . . . . ?
C58 C59 C60 C61 0.5(7) . . . . ?
C62 C59 C60 C61 -179.2(4) . . . . ?
C59 C60 C61 C56 1.5(6) . . . . ?
C59 C60 C61 C66 -175.0(4) . . . . ?
O6 C56 C61 C60 -179.4(4) . . . . ?
C57 C56 C61 C60 -3.1(6) . . . . ?
O6 C56 C61 C66 -2.7(6) . . . . ?
C57 C56 C61 C66 173.5(4) . . . . ?
C58 C59 C62 C63 2.4(7) . . . . ?
C60 C59 C62 C63 -178.0(5) . . . . ?
C58 C59 C62 C64 125.1(5) . . . . ?
C60 C59 C62 C64 -55.2(6) . . . . ?
C58 C59 C62 C65 -117.3(5) . . . . ?
C60 C59 C62 C65 62.4(6) . . . . ?
C60 C61 C66 C68 -125.5(4) . . . . ?
C56 C61 C66 C68 58.0(5) . . . . ?
Ti3 O7 C67 C72 70.4(5) . . . . ?
Ti4 O7 C67 C72 -108.8(4) . . . . ?
Ti3 O7 C67 C68 -111.6(4) . . . . ?
Ti4 O7 C67 C68 69.3(5) . . . . ?
O7 C67 C68 C69 -173.7(4) . . . . ?
C72 C67 C68 C69 4.4(6) . . . . ?
O7 C67 C68 C66 5.3(6) . . . . ?
C72 C67 C68 C66 -176.6(4) . . . . ?
C61 C66 C68 C69 73.7(5) . . . . ?
C61 C66 C68 C67 -105.3(5) . . . . ?
C67 C68 C69 C70 -2.8(6) . . . . ?
C66 C68 C69 C70 178.2(4) . . . . ?
C68 C69 C70 C71 -0.2(6) . . . . ?
C68 C69 C70 C73 -179.8(4) . . . . ?
C69 C70 C71 C72 1.7(6) . . . . ?
C73 C70 C71 C72 -178.8(4) . . . . ?
O7 C67 C72 C71 175.1(4) . . . . ?
C68 C67 C72 C71 -3.0(6) . . . . ?
O7 C67 C72 C77 -5.8(6) . . . . ?
C68 C67 C72 C77 176.2(4) . . . . ?
C70 C71 C72 C67 -0.1(6) . . . . ?
C70 C71 C72 C77 -179.3(4) . . . . ?
C71 C70 C73 C76 -6.7(6) . . . . ?
C69 C70 C73 C76 172.9(4) . . . . ?
C71 C70 C73 C75 -127.1(5) . . . . ?
C69 C70 C73 C75 52.5(5) . . . . ?
C71 C70 C73 C74 113.5(5) . . . . ?
C69 C70 C73 C74 -66.9(6) . . . . ?
C67 C72 C77 C79 -99.2(5) . . . . ?
C71 C72 C77 C79 80.0(5) . . . . ?
Ti3 O8 C78 C79 28.4(13) . . . . ?
Ti3 O8 C78 C83 -153.7(9) . . . . ?
O8 C78 C79 C80 173.0(4) . . . . ?
C83 C78 C79 C80 -4.9(6) . . . . ?
O8 C78 C79 C77 -5.9(6) . . . . ?
C83 C78 C79 C77 176.2(4) . . . . ?
C72 C77 C79 C80 -99.4(5) . . . . ?
C72 C77 C79 C78 79.4(5) . . . . ?
C78 C79 C80 C81 1.6(6) . . . . ?
C77 C79 C80 C81 -179.6(4) . . . . ?
C79 C80 C81 C82 1.5(7) . . . . ?
C79 C80 C81 C84 -177.7(4) . . . . ?
C80 C81 C82 C83 -1.5(7) . . . . ?
C84 C81 C82 C83 177.8(4) . . . . ?
C81 C82 C83 C78 -1.6(6) . . . . ?
C81 C82 C83 C88 176.9(4) . . . . ?
O8 C78 C83 C82 -172.9(4) . . . . ?
C79 C78 C83 C82 4.9(6) . . . . ?
O8 C78 C83 C88 8.6(6) . . . . ?
C79 C78 C83 C88 -173.5(4) . . . . ?
C82 C81 C84 C85 -126.0(5) . . . . ?
C80 C81 C84 C85 53.2(6) . . . . ?
C82 C81 C84 C86 -3.6(7) . . . . ?
C80 C81 C84 C86 175.6(5) . . . . ?
C82 C81 C84 C87 116.0(5) . . . . ?
C80 C81 C84 C87 -64.8(6) . . . . ?
C3 C2 C88 C83 106.0(6) . . . . ?
C1 C2 C88 C83 -70.4(6) . . . . ?
C82 C83 C88 C2 -58.8(5) . . . . ?
C78 C83 C88 C2 119.6(5) . . . . ?
Ti1 N1 C89 C90X 92(7) . . . . ?
Ti1 N1 C89 C90 -75(4) . . . . ?
O12 Ti5 O11 C1A 23.8(6) . . . . ?
N2A Ti5 O11 C1A -114.5(10) . . . . ?
N1A Ti5 O11 C1A -154.7(6) . . . . ?
Cl6 Ti5 O11 C1A 120.3(5) . . . . ?
Cl5 Ti5 O11 C1A -73.3(6) . . . . ?
O11 Ti5 O12 C12A -13.8(8) . . . . ?
N2A Ti5 O12 C12A 159.2(8) . . . . ?
Cl6 Ti5 O12 C12A -114.5(8) . . . . ?
Cl5 Ti5 O12 C12A 78.1(8) . . . . ?
O14 Ti6 O13 C23A -30.5(9) . . . . ?
N4A Ti6 O13 C23A 144.1(9) . . . . ?
Cl8 Ti6 O13 C23A -129.3(9) . . . . ?
Cl7 Ti6 O13 C23A 62.7(9) . . . . ?
O13 Ti6 O14 C34A 38.3(5) . . . . ?
N4A Ti6 O14 C34A -110.1(10) . . . . ?
N3A Ti6 O14 C34A -137.1(5) . . . . ?
Cl8 Ti6 O14 C34A 135.9(5) . . . . ?
Cl7 Ti6 O14 C34A -52.6(5) . . . . ?
O16 Ti7 O15 C45A -9.3(11) . . . . ?
O19 Ti7 O15 C45A -178.4(10) . . . . ?
Cl10 Ti7 O15 C45A 90.7(10) . . . . ?
Cl9 Ti7 O15 C45A -97.3(10) . . . . ?
O15 Ti7 O16 C56A -34.0(4) . . . . ?
O19 Ti7 O16 C56A 101.1(7) . . . . ?
N5A Ti7 O16 C56A 144.4(4) . . . . ?
Cl10 Ti7 O16 C56A -130.0(4) . . . . ?
Cl9 Ti7 O16 C56A 61.0(4) . . . . ?
Ti5 O11 C1A C6A -58.1(7) . . . . ?
Ti5 O11 C1A C2A 124.1(5) . . . . ?
O11 C1A C2A C3A 175.1(4) . . . . ?
C6A C1A C2A C3A -2.6(7) . . . . ?
O11 C1A C2A C88A -0.6(6) . . . . ?
C6A C1A C2A C88A -178.4(4) . . . . ?
C1A C2A C3A C4A -0.3(8) . . . . ?
C88A C2A C3A C4A 175.3(5) . . . . ?
C2A C3A C4A C5A 2.5(8) . . . . ?
C2A C3A C4A C7A -174.3(5) . . . . ?
C3A C4A C5A C6A -1.9(8) . . . . ?
C7A C4A C5A C6A 174.8(5) . . . . ?
C4A C5A C6A C1A -0.8(7) . . . . ?
C4A C5A C6A C11A -179.5(5) . . . . ?
O11 C1A C6A C5A -174.6(4) . . . . ?
C2A C1A C6A C5A 3.2(7) . . . . ?
O11 C1A C6A C11A 4.1(6) . . . . ?
C2A C1A C6A C11A -178.1(4) . . . . ?
C5A C4A C7A C8A 119.3(7) . . . . ?
C3A C4A C7A C8A -64.1(8) . . . . ?
C5A C4A C7A C10A -2.1(9) . . . . ?
C3A C4A C7A C10A 174.4(6) . . . . ?
C5A C4A C7A C9A -121.0(6) . . . . ?
C3A C4A C7A C9A 55.5(8) . . . . ?
C5A C6A C11A C13A -90.9(5) . . . . ?
C1A C6A C11A C13A 90.4(5) . . . . ?
Ti5 O12 C12A C17A -142.1(6) . . . . ?
Ti5 O12 C12A C13A 40.2(10) . . . . ?
O12 C12A C13A C14A -176.2(4) . . . . ?
C17A C12A C13A C14A 6.1(7) . . . . ?
O12 C12A C13A C11A 5.8(6) . . . . ?
C17A C12A C13A C11A -171.8(4) . . . . ?
C6A C11A C13A C14A 88.8(5) . . . . ?
C6A C11A C13A C12A -93.4(5) . . . . ?
C12A C13A C14A C15A -0.1(7) . . . . ?
C11A C13A C14A C15A 177.9(4) . . . . ?
C13A C14A C15A C16A -4.3(7) . . . . ?
C13A C14A C15A C18A 177.2(5) . . . . ?
C14A C15A C16A C17A 2.8(7) . . . . ?
C18A C15A C16A C17A -178.6(5) . . . . ?
C15A C16A C17A C12A 3.0(7) . . . . ?
C15A C16A C17A C22A -175.9(5) . . . . ?
O12 C12A C17A C16A 174.8(4) . . . . ?
C13A C12A C17A C16A -7.6(7) . . . . ?
O12 C12A C17A C22A -6.3(6) . . . . ?
C13A C12A C17A C22A 171.3(4) . . . . ?
C16A C15A C18A C19A 175.5(6) . . . . ?
C14A C15A C18A C19A -6.0(9) . . . . ?
C16A C15A C18A C21A -61.7(7) . . . . ?
C14A C15A C18A C21A 116.8(6) . . . . ?
C16A C15A C18A C20A 57.3(8) . . . . ?
C14A C15A C18A C20A -124.2(7) . . . . ?
C16A C17A C22A C24A 2.7(7) . . . . ?
C12A C17A C22A C24A -176.1(4) . . . . ?
Ti6 O13 C23A C24A -120.1(8) . . . . ?
Ti6 O13 C23A C28A 60.4(11) . . . . ?
O13 C23A C24A C25A -175.4(5) . . . . ?
C28A C23A C24A C25A 4.1(8) . . . . ?
O13 C23A C24A C22A 1.9(7) . . . . ?
C28A C23A C24A C22A -178.7(5) . . . . ?
C17A C22A C24A C25A 92.4(6) . . . . ?
C17A C22A C24A C23A -84.8(6) . . . . ?
C23A C24A C25A C26A -0.5(9) . . . . ?
C22A C24A C25A C26A -177.8(6) . . . . ?
C24A C25A C26A C27A -2.0(10) . . . . ?
C24A C25A C26A C29A 178.5(7) . . . . ?
C25A C26A C27A C28A 1.2(10) . . . . ?
C29A C26A C27A C28A -179.3(7) . . . . ?
C26A C27A C28A C23A 2.0(9) . . . . ?
C26A C27A C28A C33A -175.9(6) . . . . ?
O13 C23A C28A C27A 174.7(5) . . . . ?
C24A C23A C28A C27A -4.8(8) . . . . ?
O13 C23A C28A C33A -7.4(7) . . . . ?
C24A C23A C28A C33A 173.1(5) . . . . ?
C27A C26A C29A C31A 57.3(9) . . . . ?
C25A C26A C29A C31A -123.2(8) . . . . ?
C27A C26A C29A C30A -176.3(7) . . . . ?
C25A C26A C29A C30A 3.2(12) . . . . ?
C27A C26A C29A C32A -62.2(10) . . . . ?
C25A C26A C29A C32A 117.3(8) . . . . ?
C27A C28A C33A C35A 96.7(6) . . . . ?
C23A C28A C33A C35A -81.1(6) . . . . ?
Ti6 O14 C34A C39A 107.7(5) . . . . ?
Ti6 O14 C34A C35A -71.7(7) . . . . ?
O14 C34A C35A C36A 179.5(4) . . . . ?
C39A C34A C35A C36A 0.1(7) . . . . ?
O14 C34A C35A C33A 3.7(7) . . . . ?
C39A C34A C35A C33A -175.6(5) . . . . ?
C28A C33A C35A C36A -81.6(6) . . . . ?
C28A C33A C35A C34A 94.0(6) . . . . ?
C34A C35A C36A C37A 0.7(7) . . . . ?
C33A C35A C36A C37A 176.4(5) . . . . ?
C35A C36A C37A C38A -0.6(7) . . . . ?
C35A C36A C37A C40A -179.5(5) . . . . ?
C36A C37A C38A C39A -0.3(7) . . . . ?
C40A C37A C38A C39A 178.7(4) . . . . ?
C37A C38A C39A C34A 1.1(7) . . . . ?
C37A C38A C39A C44A -174.2(4) . . . . ?
O14 C34A C39A C38A 179.7(4) . . . . ?
C35A C34A C39A C38A -1.0(7) . . . . ?
O14 C34A C39A C44A -5.0(7) . . . . ?
C35A C34A C39A C44A 174.3(4) . . . . ?
C36A C37A C40A C41A 5.8(7) . . . . ?
C38A C37A C40A C41A -173.1(4) . . . . ?
C36A C37A C40A C42A -114.0(5) . . . . ?
C38A C37A C40A C42A 67.0(6) . . . . ?
C36A C37A C40A C43A 126.0(5) . . . . ?
C38A C37A C40A C43A -52.9(6) . . . . ?
C38A C39A C44A C46A -93.1(6) . . . . ?
C34A C39A C44A C46A 91.8(5) . . . . ?
Ti7 O15 C45A C50A -10.6(13) . . . . ?
Ti7 O15 C45A C46A 169.1(8) . . . . ?
O15 C45A C46A C47A -174.8(4) . . . . ?
C50A C45A C46A C47A 4.9(6) . . . . ?
O15 C45A C46A C44A 6.0(6) . . . . ?
C50A C45A C46A C44A -174.3(4) . . . . ?
C39A C44A C46A C47A -0.4(7) . . . . ?
C39A C44A C46A C45A 178.7(4) . . . . ?
C45A C46A C47A C48A -2.0(7) . . . . ?
C44A C46A C47A C48A 177.1(5) . . . . ?
C46A C47A C48A C49A -1.7(7) . . . . ?
C46A C47A C48A C51A -177.7(5) . . . . ?
C47A C48A C49A C50A 2.9(7) . . . . ?
C51A C48A C49A C50A 179.1(5) . . . . ?
C48A C49A C50A C45A -0.2(7) . . . . ?
C48A C49A C50A C55A -178.1(4) . . . . ?
O15 C45A C50A C49A 175.9(4) . . . . ?
C46A C45A C50A C49A -3.8(6) . . . . ?
O15 C45A C50A C55A -6.2(6) . . . . ?
C46A C45A C50A C55A 174.1(4) . . . . ?
C49A C48A C51A C52A 176.9(5) . . . . ?
C47A C48A C51A C52A -7.1(8) . . . . ?
C49A C48A C51A C54A 54.2(7) . . . . ?
C47A C48A C51A C54A -129.8(5) . . . . ?
C49A C48A C51A C53A -62.0(6) . . . . ?
C47A C48A C51A C53A 114.0(6) . . . . ?
C49A C50A C55A C57A -98.5(5) . . . . ?
C45A C50A C55A C57A 83.7(5) . . . . ?
Ti7 O16 C56A C57A 66.6(6) . . . . ?
Ti7 O16 C56A C61A -114.3(4) . . . . ?
O16 C56A C57A C58A 179.0(4) . . . . ?
C61A C56A C57A C58A -0.1(6) . . . . ?
O16 C56A C57A C55A 1.4(6) . . . . ?
C61A C56A C57A C55A -177.7(4) . . . . ?
C50A C55A C57A C56A -98.9(5) . . . . ?
C50A C55A C57A C58A 83.5(5) . . . . ?
C56A C57A C58A C59A -0.4(7) . . . . ?
C55A C57A C58A C59A 177.3(4) . . . . ?
C57A C58A C59A C60A 0.7(7) . . . . ?
C57A C58A C59A C62A -177.2(4) . . . . ?
C58A C59A C60A C61A -0.5(7) . . . . ?
C62A C59A C60A C61A 177.4(5) . . . . ?
C59A C60A C61A C56A 0.1(7) . . . . ?
C59A C60A C61A C66A -173.5(4) . . . . ?
O16 C56A C61A C60A -178.9(4) . . . . ?
C57A C56A C61A C60A 0.3(6) . . . . ?
O16 C56A C61A C66A -5.1(6) . . . . ?
C57A C56A C61A C66A 174.0(4) . . . . ?
C60A C59A C62A C64A 61.3(8) . . . . ?
C58A C59A C62A C64A -120.9(8) . . . . ?
C60A C59A C62A C64X 11.4(11) . . . . ?
C58A C59A C62A C64X -170.8(9) . . . . ?
C60A C59A C62A C63A -165.6(8) . . . . ?
C58A C59A C62A C63A 12.2(9) . . . . ?
C60A C59A C62A C65X -120.9(8) . . . . ?
C58A C59A C62A C65X 56.9(9) . . . . ?
C60A C59A C62A C65A -51.3(8) . . . . ?
C58A C59A C62A C65A 126.5(7) . . . . ?
C60A C59A C62A C63X 129.1(7) . . . . ?
C58A C59A C62A C63X -53.1(8) . . . . ?
C60A C61A C66A C68A -18.0(6) . . . . ?
C56A C61A C66A C68A 168.5(4) . . . . ?
O17 C67A C68A C69A -176.4(5) . . . . ?
C72A C67A C68A C69A 2.3(8) . . . . ?
O17 C67A C68A C66A -3.1(8) . . . . ?
C72A C67A C68A C66A 175.7(5) . . . . ?
C61A C66A C68A C69A 88.1(6) . . . . ?
C61A C66A C68A C67A -85.1(6) . . . . ?
C67A C68A C69A C70A 0.8(8) . . . . ?
C66A C68A C69A C70A -172.7(5) . . . . ?
C68A C69A C70A C71A -3.1(8) . . . . ?
C68A C69A C70A C73A 176.2(5) . . . . ?
C69A C70A C71A C72A 2.4(8) . . . . ?
C73A C70A C71A C72A -176.9(5) . . . . ?
O17 C67A C72A C71A 175.8(5) . . . . ?
C68A C67A C72A C71A -3.0(8) . . . . ?
O17 C67A C72A C77A -0.6(8) . . . . ?
C68A C67A C72A C77A -179.4(5) . . . . ?
C70A C71A C72A C67A 0.5(8) . . . . ?
C70A C71A C72A C77A 177.1(5) . . . . ?
C71A C70A C73A C75A -105.2(7) . . . . ?
C69A C70A C73A C75A 75.5(7) . . . . ?
C71A C70A C73A C76A 15.4(8) . . . . ?
C69A C70A C73A C76A -163.9(5) . . . . ?
C71A C70A C73A C74A 132.0(7) . . . . ?
C69A C70A C73A C74A -47.3(9) . . . . ?
C67A C72A C77A C79A -85.0(6) . . . . ?
C71A C72A C77A C79A 98.6(6) . . . . ?
O18 C78A C79A C80A -176.2(5) . . . . ?
C83A C78A C79A C80A 1.4(8) . . . . ?
O18 C78A C79A C77A 0.0(8) . . . . ?
C83A C78A C79A C77A 177.6(5) . . . . ?
C72A C77A C79A C80A -90.7(6) . . . . ?
C72A C77A C79A C78A 93.2(6) . . . . ?
C78A C79A C80A C81A -0.3(8) . . . . ?
C77A C79A C80A C81A -176.6(5) . . . . ?
C79A C80A C81A C82A -1.4(9) . . . . ?
C79A C80A C81A C84A 175.9(6) . . . . ?
C80A C81A C82A C83A 2.2(8) . . . . ?
C84A C81A C82A C83A -175.2(6) . . . . ?
O18 C78A C83A C82A 177.1(5) . . . . ?
C79A C78A C83A C82A -0.6(8) . . . . ?
O18 C78A C83A C88A -1.7(7) . . . . ?
C79A C78A C83A C88A -179.4(5) . . . . ?
C81A C82A C83A C78A -1.2(8) . . . . ?
C81A C82A C83A C88A 177.6(5) . . . . ?
C82A C81A C84A C86X 142.0(12) . . . . ?
C80A C81A C84A C86X -35.2(14) . . . . ?
C82A C81A C84A C85A -69.6(12) . . . . ?
C80A C81A C84A C85A 113.2(12) . . . . ?
C82A C81A C84A C86A 161.7(11) . . . . ?
C80A C81A C84A C86A -15.5(13) . . . . ?
C82A C81A C84A C87X 0.6(14) . . . . ?
C80A C81A C84A C87X -176.6(13) . . . . ?
C82A C81A C84A C87A 51.4(12) . . . . ?
C80A C81A C84A C87A -125.8(11) . . . . ?
C82A C81A C84A C85X -99.2(9) . . . . ?
C80A C81A C84A C85X 83.5(10) . . . . ?
C78A C83A C88A C2A 91.1(6) . . . . ?
C82A C83A C88A C2A -87.7(6) . . . . ?
C3A C2A C88A C83A 14.7(7) . . . . ?
C1A C2A C88A C83A -169.8(4) . . . . ?
Ti6 N3A C93A C94A -134.5(8) . . . . ?
Ti6 N4A C95A C96A -124.1(14) . . . . ?
Ti6 N4A C95X C96X 95(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C90X H90F Cl8 0.98 2.82 3.47(4) 124.4 1_545 yes
O17 H17 Cl9 0.84 2.53 3.277(4) 148.1 . yes
O18 H18 O17 0.84 1.90 2.732(4) 172.1 . yes
C90A H90G Cl1 0.98 2.73 3.669(7) 160.8 . yes
C92A H92D Cl4 0.98 2.59 3.540(10) 163.4 . yes
C98A H98I Cl1 0.98 2.51 3.460(6) 163.5 . yes
C98 H98C O6 0.98 2.46 3.218(7) 133.9 . yes
C100 H10I Cl7 0.98 2.86 3.821(9) 165.6 . yes

_refine_diff_density_max         1.958
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.076



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1973366'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H72E     ..H76F     .       1.71 Ang.  
RESPONSE: Arises due to disorder in this group.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C180 H214 F20 N2 Na O16 Ti8 3-, C177 H209.5 F20 N0.5 Na O16 Ti8 3-, 6(Na +), 15.5(C2 H3 N)'
_chemical_formula_sum            'C388 H470 F40 N18 Na8 O32 Ti16'
_chemical_formula_weight         7608.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.3323(2)
_cell_length_b                   28.7880(3)
_cell_length_c                   36.5201(3)
_cell_angle_alpha                96.9496(8)
_cell_angle_beta                 99.4528(9)
_cell_angle_gamma                97.6499(9)
_cell_volume                     20673.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66250
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      69.79

_exptl_crystal_description       blade
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             7960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    3.207
_shelx_estimated_absorpt_T_min   0.427
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019) 
Numerical absorption correction based on gaussian integration over 
 a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_collimation    0.3
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            340686
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             75256
_reflns_number_gt                47212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2030P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         75256
_refine_ls_number_parameters     4870
_refine_ls_number_restraints     2321
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.3205
_refine_ls_wR_factor_gt          0.2816
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.11182(5) 0.25621(4) 0.11088(3) 0.0563(2) Uani 1 1 d . . . . .
Ti2 Ti 0.30334(5) 0.28529(3) 0.11694(3) 0.0487(2) Uani 1 1 d . . . . .
Ti3 Ti 0.31948(5) 0.15613(3) 0.13694(3) 0.0483(2) Uani 1 1 d . . . . .
Ti4 Ti 0.12374(5) 0.13156(4) 0.13517(3) 0.0602(3) Uani 1 1 d . . . . .
Ti5 Ti 0.32529(5) 0.33057(3) 0.22363(3) 0.0529(2) Uani 1 1 d . . . . .
Ti6 Ti 0.48043(5) 0.32956(3) 0.17670(3) 0.0511(2) Uani 1 1 d . . . . .
Ti7 Ti 0.49981(5) 0.20337(3) 0.19077(3) 0.0518(2) Uani 1 1 d . . . . .
Ti8 Ti 0.34823(5) 0.20186(3) 0.24446(3) 0.0523(2) Uani 1 1 d . . . . .
O1 O 0.02655(19) 0.24473(15) 0.11527(12) 0.0632(10) Uani 1 1 d . . . . .
O2 O 0.10599(19) 0.30463(13) 0.08358(11) 0.0576(9) Uani 1 1 d . . . . .
O3 O 0.28815(18) 0.34060(13) 0.10242(10) 0.0539(9) Uani 1 1 d . . . . .
O4 O 0.31459(18) 0.25931(13) 0.07223(11) 0.0545(9) Uani 1 1 d . . . . .
O5 O 0.32147(19) 0.14611(12) 0.08764(10) 0.0525(8) Uani 1 1 d . . . . .
O6 O 0.32181(19) 0.09667(12) 0.14434(11) 0.0554(9) Uani 1 1 d . . . . .
O7 O 0.1331(2) 0.07094(13) 0.14110(12) 0.0612(10) Uani 1 1 d . . . . .
O8 O 0.0380(2) 0.12947(14) 0.14157(13) 0.0665(11) Uani 1 1 d . . . . .
O9 O 0.3550(2) 0.34519(13) 0.27354(11) 0.0606(9) Uani 1 1 d . . . . .
O10 O 0.31905(19) 0.39011(13) 0.21513(11) 0.0580(9) Uani 1 1 d . . . . .
O11 O 0.48311(19) 0.39049(13) 0.17063(12) 0.0598(9) Uani 1 1 d . . . . .
O12 O 0.52868(18) 0.31498(12) 0.14212(11) 0.0545(9) Uani 1 1 d . . . . .
O13 O 0.54080(18) 0.20698(12) 0.15069(11) 0.0538(9) Uani 1 1 d . . . . .
O14 O 0.51663(19) 0.14627(13) 0.19927(12) 0.0593(9) Uani 1 1 d . . . . .
O15 O 0.35105(19) 0.14190(13) 0.25642(10) 0.0553(9) Uani 1 1 d . . . . .
O16 O 0.3883(2) 0.23277(13) 0.28974(11) 0.0612(9) Uani 1 1 d . . . . .
F1 F 0.14208(18) 0.29502(12) 0.15834(10) 0.0705(9) Uani 1 1 d . . . . .
F2 F 0.0988(2) 0.20713(14) 0.06258(12) 0.0827(10) Uani 1 1 d . . . . .
F3 F 0.10632(18) 0.12423(12) 0.08217(10) 0.0692(9) Uani 1 1 d . . . . .
F4 F 0.1587(2) 0.15122(14) 0.19206(12) 0.0858(11) Uani 1 1 d . . . . .
F5 F 0.2284(2) 0.31172(15) 0.22568(13) 0.0914(12) Uani 1 1 d . . . . .
F6 F 0.55575(19) 0.33468(14) 0.22125(11) 0.0794(10) Uani 1 1 d . . . . .
F7 F 0.56791(16) 0.24279(12) 0.22676(10) 0.0654(8) Uani 1 1 d . . . . .
F8 F 0.25873(17) 0.20041(12) 0.25011(10) 0.0686(9) Uani 1 1 d . . . . .
F9 F 0.20879(14) 0.25963(10) 0.10691(9) 0.0542(7) Uani 1 1 d . . . . .
F10 F 0.31658(14) 0.22497(10) 0.13624(8) 0.0526(7) Uani 1 1 d . . . . .
F11 F 0.22114(14) 0.14625(10) 0.12955(9) 0.0543(7) Uani 1 1 d . . . . .
F12 F 0.13209(16) 0.20134(11) 0.13619(10) 0.0645(8) Uani 1 1 d . . . . .
F13 F 0.29270(14) 0.30793(10) 0.16900(8) 0.0513(7) Uani 1 1 d . . . . .
F14 F 0.39808(14) 0.31004(10) 0.13766(9) 0.0533(7) Uani 1 1 d . . . . .
F15 F 0.41554(14) 0.17479(10) 0.15411(9) 0.0534(7) Uani 1 1 d . . . . .
F16 F 0.31154(15) 0.17429(10) 0.19146(8) 0.0523(7) Uani 1 1 d . . . . .
F17 F 0.41708(14) 0.33844(10) 0.21269(9) 0.0535(7) Uani 1 1 d . . . . .
F18 F 0.46301(15) 0.26351(10) 0.18427(9) 0.0553(7) Uani 1 1 d . . . . .
F19 F 0.43575(14) 0.20309(10) 0.22811(9) 0.0535(7) Uani 1 1 d . . . . .
F20 F 0.34077(16) 0.26417(11) 0.22553(9) 0.0586(7) Uani 1 1 d . . . . .
C1 C -0.0409(3) 0.2436(2) 0.11329(17) 0.0553(13) Uani 1 1 d . . . . .
C2 C -0.0720(3) 0.22307(19) 0.13987(17) 0.0554(13) Uani 1 1 d . . . . .
C3 C -0.1401(3) 0.2244(2) 0.13778(18) 0.0610(14) Uani 1 1 d . . . . .
H3 H -0.162222 0.211225 0.155999 0.073 Uiso 1 1 calc R U . . .
C4 C -0.1779(3) 0.2443(2) 0.10990(18) 0.0622(14) Uani 1 1 d . . . . .
C5 C -0.1445(3) 0.2634(2) 0.08359(18) 0.0613(14) Uani 1 1 d . . . . .
H5 H -0.169354 0.276970 0.064360 0.074 Uiso 1 1 calc R U . . .
C6 C -0.0761(3) 0.2634(2) 0.08445(17) 0.0578(13) Uani 1 1 d . . . . .
C7 C -0.2544(3) 0.2451(2) 0.1075(2) 0.0738(18) Uani 1 1 d . . . . .
C8 C -0.2782(4) 0.2331(3) 0.1431(2) 0.090(2) Uani 1 1 d . . . . .
H8A H -0.271537 0.200654 0.146456 0.134 Uiso 1 1 calc R U . . .
H8B H -0.326234 0.235581 0.140977 0.134 Uiso 1 1 calc R U . . .
H8C H -0.252201 0.255219 0.164664 0.134 Uiso 1 1 calc R U . . .
C9 C -0.2921(4) 0.2078(3) 0.0736(3) 0.095(2) Uani 1 1 d . . . . .
H9A H -0.272709 0.213199 0.051306 0.142 Uiso 1 1 calc R U . . .
H9B H -0.340043 0.210945 0.068811 0.142 Uiso 1 1 calc R U . . .
H9C H -0.287250 0.175923 0.079261 0.142 Uiso 1 1 calc R U . . .
C10 C -0.2718(4) 0.2940(3) 0.1010(3) 0.102(3) Uani 1 1 d . . . . .
H10A H -0.257598 0.302230 0.077873 0.153 Uiso 1 1 calc R U . . .
H10B H -0.248378 0.317741 0.122225 0.153 Uiso 1 1 calc R U . . .
H10C H -0.320685 0.293356 0.098587 0.153 Uiso 1 1 calc R U . . .
C11 C -0.0395(3) 0.2851(2) 0.05612(17) 0.0650(15) Uani 1 1 d . . . . .
H11A H -0.008195 0.263799 0.048362 0.078 Uiso 1 1 calc R U . . .
H11B H -0.073006 0.286829 0.033584 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0711(3) 0.34162(19) 0.08250(16) 0.0531(12) Uani 1 1 d . . . . .
C13 C 0.0002(3) 0.3339(2) 0.07031(17) 0.0592(14) Uani 1 1 d . . . . .
C14 C -0.0316(3) 0.3739(2) 0.07169(19) 0.0681(17) Uani 1 1 d . . . . .
H14 H -0.079244 0.369333 0.063974 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0007(3) 0.4190(2) 0.0833(2) 0.0724(18) Uani 1 1 d . . . . .
C16 C 0.0715(3) 0.4253(2) 0.09493(19) 0.0649(15) Uani 1 1 d . . . . .
H16 H 0.095521 0.456411 0.103557 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1068(3) 0.3874(2) 0.09409(16) 0.0546(13) Uani 1 1 d . . . . .
C18 C -0.0393(11) 0.4599(8) 0.0793(6) 0.081(5) Uani 0.62(3) 1 d D U P A 1
C19 C -0.1140(10) 0.4452(10) 0.0746(7) 0.086(5) Uani 0.62(3) 1 d D U P A 1
H19A H -0.130051 0.422682 0.051429 0.130 Uiso 0.62(3) 1 calc R U P A 1
H19B H -0.124304 0.430081 0.096047 0.130 Uiso 0.62(3) 1 calc R U P A 1
H19C H -0.136556 0.473114 0.073141 0.130 Uiso 0.62(3) 1 calc R U P A 1
C20 C -0.0224(9) 0.4832(7) 0.0458(7) 0.091(5) Uani 0.62(3) 1 d D U P A 1
H20A H 0.026582 0.492725 0.049147 0.136 Uiso 0.62(3) 1 calc R U P A 1
H20B H -0.038143 0.460656 0.022683 0.136 Uiso 0.62(3) 1 calc R U P A 1
H20C H -0.044720 0.511229 0.044126 0.136 Uiso 0.62(3) 1 calc R U P A 1
C21 C -0.0166(9) 0.4944(6) 0.1151(7) 0.090(4) Uani 0.62(3) 1 d D U P A 1
H21A H 0.032303 0.504593 0.118758 0.136 Uiso 0.62(3) 1 calc R U P A 1
H21B H -0.039732 0.522036 0.113378 0.136 Uiso 0.62(3) 1 calc R U P A 1
H21C H -0.027479 0.479003 0.136284 0.136 Uiso 0.62(3) 1 calc R U P A 1
C18X C -0.0279(17) 0.4662(17) 0.0921(12) 0.085(6) Uani 0.38(3) 1 d D U P A 2
C19X C -0.1043(17) 0.4573(15) 0.0870(12) 0.086(7) Uani 0.38(3) 1 d D U P A 2
H19D H -0.118117 0.434148 0.102952 0.129 Uiso 0.38(3) 1 calc R U P A 2
H19E H -0.120511 0.487088 0.094164 0.129 Uiso 0.38(3) 1 calc R U P A 2
H19F H -0.123492 0.445027 0.060705 0.129 Uiso 0.38(3) 1 calc R U P A 2
C20X C -0.0055(15) 0.5022(12) 0.0676(12) 0.095(7) Uani 0.38(3) 1 d D U P A 2
H20D H 0.043873 0.507635 0.071096 0.143 Uiso 0.38(3) 1 calc R U P A 2
H20E H -0.024496 0.489965 0.041215 0.143 Uiso 0.38(3) 1 calc R U P A 2
H20F H -0.021514 0.532027 0.074674 0.143 Uiso 0.38(3) 1 calc R U P A 2
C21X C -0.0058(16) 0.4930(10) 0.1345(10) 0.092(6) Uani 0.38(3) 1 d D U P A 2
H21D H 0.043572 0.500547 0.140849 0.138 Uiso 0.38(3) 1 calc R U P A 2
H21E H -0.025214 0.522370 0.136886 0.138 Uiso 0.38(3) 1 calc R U P A 2
H21F H -0.022169 0.472470 0.151703 0.138 Uiso 0.38(3) 1 calc R U P A 2
C22 C 0.1824(3) 0.39447(19) 0.10641(16) 0.0530(12) Uani 1 1 d . . . . .
H22A H 0.196638 0.425179 0.123091 0.064 Uiso 1 1 calc R U . . .
H22B H 0.193915 0.369282 0.121421 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2755(3) 0.36753(18) 0.07452(16) 0.0515(12) Uani 1 1 d . . . . .
C24 C 0.2228(3) 0.39396(18) 0.07533(16) 0.0532(12) Uani 1 1 d . . . . .
C25 C 0.2098(3) 0.42109(19) 0.04605(16) 0.0572(13) Uani 1 1 d . . . . .
H25 H 0.173113 0.438474 0.045472 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2483(3) 0.4235(2) 0.01795(16) 0.0584(14) Uani 1 1 d . . . . .
C27 C 0.3013(3) 0.39738(19) 0.01945(17) 0.0576(13) Uani 1 1 d . . . . .
H27 H 0.328535 0.398945 0.000722 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3162(3) 0.36929(19) 0.04684(16) 0.0546(13) Uani 1 1 d . . . . .
C29 C 0.2298(4) 0.4533(2) -0.0133(2) 0.0744(18) Uani 1 1 d . . . . .
C30 C 0.2349(6) 0.5040(3) 0.0030(3) 0.109(3) Uani 1 1 d . . . . .
H30A H 0.282081 0.516789 0.014051 0.163 Uiso 1 1 calc R U . . .
H30B H 0.207119 0.506444 0.022459 0.163 Uiso 1 1 calc R U . . .
H30C H 0.218961 0.522133 -0.016821 0.163 Uiso 1 1 calc R U . . .
C31 C 0.1582(4) 0.4325(3) -0.0339(2) 0.098(2) Uani 1 1 d . . . . .
H31A H 0.154374 0.398029 -0.039595 0.146 Uiso 1 1 calc R U . . .
H31B H 0.148630 0.445865 -0.057291 0.146 Uiso 1 1 calc R U . . .
H31C H 0.125711 0.440420 -0.017949 0.146 Uiso 1 1 calc R U . . .
C32 C 0.2759(5) 0.4495(3) -0.0427(2) 0.096(2) Uani 1 1 d . . . . .
H32A H 0.271773 0.416276 -0.053902 0.144 Uiso 1 1 calc R U . . .
H32B H 0.322802 0.461217 -0.030590 0.144 Uiso 1 1 calc R U . . .
H32C H 0.262301 0.468484 -0.062353 0.144 Uiso 1 1 calc R U . . .
C33 C 0.3725(3) 0.3399(2) 0.04491(18) 0.0587(14) Uani 1 1 d . . . . .
H33A H 0.391492 0.334430 0.070491 0.070 Uiso 1 1 calc R U . . .
H33B H 0.408976 0.357403 0.034738 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3141(3) 0.25448(19) 0.03455(16) 0.0539(13) Uani 1 1 d . . . . .
C35 C 0.3465(3) 0.2924(2) 0.02006(17) 0.0584(14) Uani 1 1 d . . . . .
C36 C 0.3489(3) 0.2854(3) -0.01797(19) 0.0711(17) Uani 1 1 d . . . . .
H36 H 0.371147 0.310506 -0.028289 0.085 Uiso 1 1 calc R U . . .
C37 C 0.3202(4) 0.2434(3) -0.04182(18) 0.0716(17) Uani 1 1 d . . . . .
C38 C 0.2862(3) 0.2085(2) -0.02581(18) 0.0657(15) Uani 1 1 d . . . . .
H38 H 0.264614 0.179931 -0.041478 0.079 Uiso 1 1 calc R U . . .
C39 C 0.2820(3) 0.2131(2) 0.01218(16) 0.0551(13) Uani 1 1 d . . . . .
C40 C 0.3269(5) 0.2340(3) -0.0831(2) 0.099(3) Uani 1 1 d . . . . .
C41 C 0.3535(5) 0.2803(3) -0.0969(2) 0.103(3) Uani 1 1 d . . . . .
H41A H 0.325972 0.304569 -0.090759 0.154 Uiso 1 1 calc R U . . .
H41B H 0.350749 0.274372 -0.124180 0.154 Uiso 1 1 calc R U . . .
H41C H 0.400534 0.291204 -0.084679 0.154 Uiso 1 1 calc R U . . .
C42 C 0.2597(7) 0.2130(5) -0.1078(3) 0.150(5) Uani 1 1 d . . . . .
H42A H 0.224657 0.230857 -0.100798 0.225 Uiso 1 1 calc R U . . .
H42B H 0.248063 0.179839 -0.104518 0.225 Uiso 1 1 calc R U . . .
H42C H 0.262737 0.214831 -0.134110 0.225 Uiso 1 1 calc R U . . .
C43 C 0.3770(8) 0.1997(4) -0.0861(3) 0.144(5) Uani 1 1 d . . . . .
H43A H 0.421051 0.214223 -0.071110 0.216 Uiso 1 1 calc R U . . .
H43B H 0.381384 0.192260 -0.112431 0.216 Uiso 1 1 calc R U . . .
H43C H 0.360949 0.170557 -0.076804 0.216 Uiso 1 1 calc R U . . .
C44 C 0.2389(3) 0.17539(19) 0.02757(17) 0.0553(13) Uani 1 1 d . . . . .
H44A H 0.238401 0.186543 0.054233 0.066 Uiso 1 1 calc R U . . .
H44B H 0.191967 0.170990 0.013614 0.066 Uiso 1 1 calc R U . . .
C45 C 0.3061(3) 0.11558(19) 0.05473(16) 0.0544(12) Uani 1 1 d . . . . .
C46 C 0.2643(3) 0.1281(2) 0.02464(17) 0.0582(13) Uani 1 1 d . . . . .
C47 C 0.2461(3) 0.0968(2) -0.00850(17) 0.0665(15) Uani 1 1 d . . . . .
H47 H 0.215721 0.104776 -0.028592 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2707(4) 0.0539(2) -0.01354(19) 0.0705(16) Uani 1 1 d . . . . .
C49 C 0.3138(3) 0.0431(2) 0.01690(19) 0.0697(16) Uani 1 1 d . . . . .
H49 H 0.331441 0.014217 0.014144 0.084 Uiso 1 1 calc R U . . .
C50 C 0.3322(3) 0.0727(2) 0.05124(17) 0.0592(14) Uani 1 1 d . . . . .
C51 C 0.2508(4) 0.0216(3) -0.0520(2) 0.094(2) Uani 1 1 d D U . . .
C52 C 0.2724(9) 0.0507(5) -0.0829(4) 0.113(4) Uani 0.638(13) 1 d D U P B 1
H52A H 0.321550 0.060090 -0.077640 0.170 Uiso 0.638(13) 1 calc R U P B 1
H52B H 0.258678 0.031073 -0.107546 0.170 Uiso 0.638(13) 1 calc R U P B 1
H52C H 0.250577 0.079051 -0.082762 0.170 Uiso 0.638(13) 1 calc R U P B 1
C53 C 0.1754(7) 0.0099(6) -0.0637(4) 0.107(4) Uani 0.638(13) 1 d D U P B 1
H53A H 0.155753 0.039236 -0.062328 0.160 Uiso 0.638(13) 1 calc R U P B 1
H53B H 0.164084 -0.006782 -0.089434 0.160 Uiso 0.638(13) 1 calc R U P B 1
H53C H 0.157199 -0.010340 -0.046797 0.160 Uiso 0.638(13) 1 calc R U P B 1
C54 C 0.2827(9) -0.0226(5) -0.0537(4) 0.113(5) Uani 0.638(13) 1 d D U P B 1
H54A H 0.331723 -0.014147 -0.046015 0.169 Uiso 0.638(13) 1 calc R U P B 1
H54B H 0.265069 -0.043088 -0.036800 0.169 Uiso 0.638(13) 1 calc R U P B 1
H54C H 0.271954 -0.039530 -0.079437 0.169 Uiso 0.638(13) 1 calc R U P B 1
C52X C 0.3144(9) 0.0190(8) -0.0689(6) 0.097(6) Uani 0.362(13) 1 d D U P B 2
H52D H 0.349667 0.010202 -0.050464 0.145 Uiso 0.362(13) 1 calc R U P B 2
H52E H 0.304166 -0.004874 -0.091400 0.145 Uiso 0.362(13) 1 calc R U P B 2
H52F H 0.330322 0.049938 -0.075598 0.145 Uiso 0.362(13) 1 calc R U P B 2
C53X C 0.1968(13) 0.0349(11) -0.0794(7) 0.120(7) Uani 0.362(13) 1 d D U P B 2
H53D H 0.156371 0.036454 -0.068259 0.179 Uiso 0.362(13) 1 calc R U P B 2
H53E H 0.212280 0.065894 -0.086182 0.179 Uiso 0.362(13) 1 calc R U P B 2
H53F H 0.186125 0.011083 -0.101984 0.179 Uiso 0.362(13) 1 calc R U P B 2
C54X C 0.2279(16) -0.0295(6) -0.0441(7) 0.112(6) Uani 0.362(13) 1 d D U P B 2
H54D H 0.263309 -0.038535 -0.025983 0.168 Uiso 0.362(13) 1 calc R U P B 2
H54E H 0.186224 -0.030359 -0.033842 0.168 Uiso 0.362(13) 1 calc R U P B 2
H54F H 0.219794 -0.051620 -0.067553 0.168 Uiso 0.362(13) 1 calc R U P B 2
C55 C 0.3772(3) 0.0575(2) 0.08337(17) 0.0583(13) Uani 1 1 d . . . . .
H55A H 0.409834 0.039154 0.073313 0.070 Uiso 1 1 calc R U . . .
H55B H 0.403057 0.085914 0.100103 0.070 Uiso 1 1 calc R U . . .
C56 C 0.3095(3) 0.04875(17) 0.13488(17) 0.0554(13) Uani 1 1 d . . . . .
C57 C 0.3371(3) 0.02750(18) 0.10578(18) 0.0570(13) Uani 1 1 d . . . . .
C58 C 0.3225(3) -0.0215(2) 0.0966(2) 0.0684(16) Uani 1 1 d . . . . .
H58 H 0.340403 -0.036355 0.076599 0.082 Uiso 1 1 calc R U . . .
C59 C 0.2823(3) -0.0498(2) 0.1158(2) 0.0715(17) Uani 1 1 d . . . . .
C60 C 0.2577(3) -0.0265(2) 0.1454(2) 0.0709(17) Uani 1 1 d . . . . .
H60 H 0.230937 -0.045092 0.158953 0.085 Uiso 1 1 calc R U . . .
C61 C 0.2702(3) 0.0219(2) 0.15586(18) 0.0599(14) Uani 1 1 d . . . . .
C62 C 0.2636(4) -0.1035(2) 0.1045(3) 0.097(2) Uani 1 1 d D U . . .
C63 C 0.2946(9) -0.1233(4) 0.0739(5) 0.109(4) Uani 0.610(12) 1 d D U P C 1
H63A H 0.280166 -0.157625 0.068473 0.164 Uiso 0.610(12) 1 calc R U P C 1
H63B H 0.280620 -0.108919 0.051466 0.164 Uiso 0.610(12) 1 calc R U P C 1
H63C H 0.343884 -0.116441 0.081325 0.164 Uiso 0.610(12) 1 calc R U P C 1
C64 C 0.1836(7) -0.1155(5) 0.0932(6) 0.130(5) Uani 0.610(12) 1 d D U P C 1
H64A H 0.163157 -0.102257 0.113759 0.195 Uiso 0.610(12) 1 calc R U P C 1
H64B H 0.168550 -0.101776 0.070575 0.195 Uiso 0.610(12) 1 calc R U P C 1
H64C H 0.169898 -0.149990 0.088183 0.195 Uiso 0.610(12) 1 calc R U P C 1
C65 C 0.2815(8) -0.1268(4) 0.1398(4) 0.114(4) Uani 0.610(12) 1 d D U P C 1
H65A H 0.260137 -0.112991 0.159827 0.171 Uiso 0.610(12) 1 calc R U P C 1
H65B H 0.265265 -0.160977 0.134054 0.171 Uiso 0.610(12) 1 calc R U P C 1
H65C H 0.330624 -0.121372 0.148170 0.171 Uiso 0.610(12) 1 calc R U P C 1
C63X C 0.3262(10) -0.1270(8) 0.1071(8) 0.110(5) Uani 0.390(12) 1 d D U P C 2
H63D H 0.360145 -0.108855 0.096014 0.166 Uiso 0.390(12) 1 calc R U P C 2
H63E H 0.344470 -0.128121 0.133479 0.166 Uiso 0.390(12) 1 calc R U P C 2
H63F H 0.314553 -0.159354 0.093436 0.166 Uiso 0.390(12) 1 calc R U P C 2
C64X C 0.2361(12) -0.1108(7) 0.0601(4) 0.110(5) Uani 0.390(12) 1 d D U P C 2
H64D H 0.270429 -0.095324 0.047731 0.165 Uiso 0.390(12) 1 calc R U P C 2
H64E H 0.226219 -0.144692 0.050450 0.165 Uiso 0.390(12) 1 calc R U P C 2
H64F H 0.194806 -0.096681 0.055114 0.165 Uiso 0.390(12) 1 calc R U P C 2
C65X C 0.2086(11) -0.1279(7) 0.1204(8) 0.109(6) Uani 0.390(12) 1 d D U P C 2
H65D H 0.170092 -0.110597 0.117683 0.163 Uiso 0.390(12) 1 calc R U P C 2
H65E H 0.194620 -0.160233 0.107021 0.163 Uiso 0.390(12) 1 calc R U P C 2
H65F H 0.224538 -0.129000 0.147065 0.163 Uiso 0.390(12) 1 calc R U P C 2
C66 C 0.2443(3) 0.0464(2) 0.18809(18) 0.0638(15) Uani 1 1 d . . . . .
H66A H 0.247926 0.080675 0.186197 0.077 Uiso 1 1 calc R U . . .
H66B H 0.273325 0.043026 0.211889 0.077 Uiso 1 1 calc R U . . .
C67 C 0.1186(3) 0.0387(2) 0.16443(19) 0.0653(15) Uani 1 1 d . . . . .
C68 C 0.1717(3) 0.0271(2) 0.1893(2) 0.0696(17) Uani 1 1 d . . . . .
C69 C 0.1576(4) -0.0024(2) 0.2147(2) 0.081(2) Uani 1 1 d . . . . .
H69 H 0.193829 -0.010000 0.231682 0.097 Uiso 1 1 calc R U . . .
C70 C 0.0923(4) -0.0216(3) 0.2162(3) 0.091(2) Uani 1 1 d . . . . .
C71 C 0.0404(4) -0.0120(3) 0.1893(2) 0.085(2) Uani 1 1 d . . . . .
H71 H -0.004460 -0.027159 0.188271 0.102 Uiso 1 1 calc R U . . .
C72 C 0.0527(3) 0.0190(2) 0.1642(2) 0.0700(16) Uani 1 1 d . . . . .
C73 C 0.0757(5) -0.0525(4) 0.2458(3) 0.128(4) Uani 1 1 d D . . . .
C74 C 0.1290(8) -0.0473(6) 0.2787(4) 0.176(5) Uani 1 1 d . U . . .
H74A H 0.146998 -0.013615 0.286715 0.264 Uiso 1 1 calc R U . . .
H74B H 0.165310 -0.064261 0.272423 0.264 Uiso 1 1 calc R U . . .
H74C H 0.110575 -0.060441 0.299082 0.264 Uiso 1 1 calc R U . . .
C75 C 0.0342(9) -0.0980(4) 0.2272(4) 0.190(7) Uani 1 1 d D . . . .
H75A H 0.000201 -0.092109 0.206681 0.286 Uiso 1 1 calc R U . . .
H75B H 0.011738 -0.113013 0.245493 0.286 Uiso 1 1 calc R U . . .
H75C H 0.063287 -0.118923 0.217139 0.286 Uiso 1 1 calc R U . . .
C76 C 0.0241(8) -0.0316(5) 0.2680(4) 0.174(6) Uani 1 1 d D . . . .
H76A H -0.021266 -0.039344 0.252635 0.260 Uiso 1 1 calc R U . . .
H76B H 0.036781 0.002838 0.273939 0.260 Uiso 1 1 calc R U . . .
H76C H 0.024551 -0.045354 0.291294 0.260 Uiso 1 1 calc R U . . .
C77 C -0.0056(3) 0.0307(2) 0.1365(2) 0.0714(17) Uani 1 1 d . . . . .
H77A H 0.012041 0.042278 0.114996 0.086 Uiso 1 1 calc R U . . .
H77B H -0.038522 0.001521 0.126756 0.086 Uiso 1 1 calc R U . . .
C78 C -0.0185(3) 0.1159(2) 0.15580(18) 0.0618(14) Uani 1 1 d . . . . .
C79 C -0.0406(3) 0.0676(2) 0.15450(18) 0.0635(15) Uani 1 1 d . . . . .
C80 C -0.0963(3) 0.0546(2) 0.17179(19) 0.0686(16) Uani 1 1 d . . . . .
H80 H -0.112487 0.021875 0.170846 0.082 Uiso 1 1 calc R U . . .
C81 C -0.1279(3) 0.0873(2) 0.18991(18) 0.0668(16) Uani 1 1 d . . . . .
C82 C -0.1060(3) 0.1347(2) 0.18905(18) 0.0653(15) Uani 1 1 d . . . . .
H82 H -0.128607 0.157561 0.200681 0.078 Uiso 1 1 calc R U . . .
C83 C -0.0527(3) 0.1507(2) 0.17212(17) 0.0621(14) Uani 1 1 d . . . . .
C84 C -0.1854(3) 0.0708(2) 0.2098(2) 0.0767(16) Uani 1 1 d D U . . .
C85 C -0.1573(7) 0.0501(5) 0.2450(3) 0.088(3) Uani 0.598(10) 1 d D U P D 1
H85A H -0.120262 0.072985 0.260541 0.132 Uiso 0.598(10) 1 calc R U P D 1
H85B H -0.193248 0.043498 0.259434 0.132 Uiso 0.598(10) 1 calc R U P D 1
H85C H -0.140605 0.020662 0.237500 0.132 Uiso 0.598(10) 1 calc R U P D 1
C86 C -0.2415(5) 0.0397(5) 0.1841(3) 0.082(3) Uani 0.598(10) 1 d D U P D 1
H86A H -0.277177 0.029990 0.197939 0.122 Uiso 0.598(10) 1 calc R U P D 1
H86B H -0.259598 0.056758 0.164001 0.122 Uiso 0.598(10) 1 calc R U P D 1
H86C H -0.225277 0.011570 0.173148 0.122 Uiso 0.598(10) 1 calc R U P D 1
C87 C -0.2189(6) 0.1148(4) 0.2271(4) 0.083(3) Uani 0.598(10) 1 d D U P D 1
H87A H -0.184037 0.137232 0.244682 0.124 Uiso 0.598(10) 1 calc R U P D 1
H87B H -0.238516 0.130841 0.206736 0.124 Uiso 0.598(10) 1 calc R U P D 1
H87C H -0.254341 0.102803 0.240337 0.124 Uiso 0.598(10) 1 calc R U P D 1
C85X C -0.1965(9) 0.0141(5) 0.2062(6) 0.084(4) Uani 0.402(10) 1 d D U P D 2
H85D H -0.156302 0.003980 0.219715 0.126 Uiso 0.402(10) 1 calc R U P D 2
H85E H -0.235784 0.003275 0.217086 0.126 Uiso 0.402(10) 1 calc R U P D 2
H85F H -0.204126 0.000318 0.179698 0.126 Uiso 0.402(10) 1 calc R U P D 2
C86X C -0.2473(7) 0.0834(7) 0.1890(5) 0.080(4) Uani 0.402(10) 1 d D U P D 2
H86D H -0.255355 0.067679 0.162953 0.120 Uiso 0.402(10) 1 calc R U P D 2
H86E H -0.285614 0.073024 0.200757 0.120 Uiso 0.402(10) 1 calc R U P D 2
H86F H -0.242049 0.117778 0.189432 0.120 Uiso 0.402(10) 1 calc R U P D 2
C87X C -0.1602(10) 0.0899(7) 0.2508(4) 0.090(5) Uani 0.402(10) 1 d D U P D 2
H87D H -0.118634 0.077658 0.259655 0.135 Uiso 0.402(10) 1 calc R U P D 2
H87E H -0.151045 0.124580 0.254014 0.135 Uiso 0.402(10) 1 calc R U P D 2
H87F H -0.194609 0.079825 0.265339 0.135 Uiso 0.402(10) 1 calc R U P D 2
C88 C -0.0312(3) 0.2028(2) 0.17141(18) 0.0603(14) Uani 1 1 d . . . . .
H88A H 0.016947 0.207989 0.168991 0.072 Uiso 1 1 calc R U . . .
H88B H -0.034901 0.220644 0.195725 0.072 Uiso 1 1 calc R U . . .
C89 C 0.3952(3) 0.3793(2) 0.30023(17) 0.0622(14) Uani 1 1 d . . . . .
C90 C 0.4563(3) 0.3689(2) 0.31848(19) 0.0641(15) Uani 1 1 d . . . . .
C91 C 0.4984(4) 0.4043(2) 0.3442(2) 0.080(2) Uani 1 1 d . . . . .
H91 H 0.541011 0.398100 0.355821 0.096 Uiso 1 1 calc R U . . .
C92 C 0.4804(4) 0.4489(2) 0.3536(2) 0.085(2) Uani 1 1 d . . . . .
C93 C 0.4176(4) 0.4571(2) 0.3360(2) 0.0777(19) Uani 1 1 d . . . . .
H93 H 0.403491 0.486548 0.342840 0.093 Uiso 1 1 calc R U . . .
C94 C 0.3749(3) 0.4237(2) 0.30888(19) 0.0673(15) Uani 1 1 d . . . . .
C95 C 0.5267(5) 0.4863(3) 0.3835(3) 0.107(3) Uani 1 1 d D . . . .
C96 C 0.5986(7) 0.4919(6) 0.3754(5) 0.200(8) Uani 1 1 d . . . . .
H96A H 0.611759 0.460607 0.370166 0.300 Uiso 1 1 calc R U . . .
H96B H 0.629727 0.510354 0.397234 0.300 Uiso 1 1 calc R U . . .
H96C H 0.600433 0.508475 0.353551 0.300 Uiso 1 1 calc R U . . .
C97 C 0.5369(10) 0.4665(6) 0.4207(4) 0.204(8) Uani 1 1 d . . . . .
H97A H 0.540895 0.432825 0.415912 0.305 Uiso 1 1 calc R U . . .
H97B H 0.498233 0.470133 0.433044 0.305 Uiso 1 1 calc R U . . .
H97C H 0.578242 0.483811 0.436980 0.305 Uiso 1 1 calc R U . . .
C98 C 0.5041(8) 0.5331(4) 0.3860(6) 0.235(11) Uani 1 1 d D . . . .
H98A H 0.494622 0.542129 0.360896 0.353 Uiso 1 1 calc R U . . .
H98B H 0.539654 0.556803 0.401988 0.353 Uiso 1 1 calc R U . . .
H98C H 0.463044 0.531532 0.396945 0.353 Uiso 1 1 calc R U . . .
C99 C 0.3130(3) 0.4379(2) 0.28667(18) 0.0668(16) Uani 1 1 d . . . . .
H99A H 0.279401 0.409280 0.275996 0.080 Uiso 1 1 calc R U . . .
H99B H 0.292162 0.458802 0.303411 0.080 Uiso 1 1 calc R U . . .
C100 C 0.3377(3) 0.43807(18) 0.22105(18) 0.0590(14) Uani 1 1 d . . . . .
C101 C 0.3325(3) 0.4632(2) 0.25571(18) 0.0642(15) Uani 1 1 d . . . . .
C102 C 0.3514(4) 0.5126(2) 0.2611(2) 0.0739(18) Uani 1 1 d . . . . .
H102 H 0.347279 0.530221 0.284079 0.089 Uiso 1 1 calc R U . . .
C103 C 0.3757(4) 0.5367(2) 0.2342(2) 0.0792(19) Uani 1 1 d . . . . .
C104 C 0.3815(4) 0.5098(2) 0.2006(2) 0.0748(18) Uani 1 1 d . . . . .
H104 H 0.399344 0.525541 0.182106 0.090 Uiso 1 1 calc R U . . .
C105 C 0.3620(3) 0.4607(2) 0.19337(19) 0.0646(15) Uani 1 1 d . . . . .
C106 C 0.3974(5) 0.5906(2) 0.2399(2) 0.099(3) Uani 1 1 d . . . . .
C107 C 0.4754(6) 0.6001(3) 0.2361(4) 0.140(4) Uani 1 1 d . . . . .
H07A H 0.480149 0.587412 0.210685 0.210 Uiso 1 1 calc R U . . .
H07B H 0.501856 0.584285 0.254360 0.210 Uiso 1 1 calc R U . . .
H07C H 0.491838 0.634199 0.240959 0.210 Uiso 1 1 calc R U . . .
C108 C 0.3936(6) 0.6129(3) 0.2783(3) 0.116(3) Uani 1 1 d . . . . .
H08A H 0.419606 0.597368 0.296894 0.174 Uiso 1 1 calc R U . . .
H08B H 0.346405 0.609425 0.281520 0.174 Uiso 1 1 calc R U . . .
H08C H 0.412392 0.646659 0.281722 0.174 Uiso 1 1 calc R U . . .
C109 C 0.3609(6) 0.6131(3) 0.2091(3) 0.107(3) Uani 1 1 d . . . . .
H09A H 0.365024 0.596614 0.184680 0.160 Uiso 1 1 calc R U . . .
H09B H 0.380839 0.646513 0.211532 0.160 Uiso 1 1 calc R U . . .
H09C H 0.313125 0.610846 0.211036 0.160 Uiso 1 1 calc R U . . .
C110 C 0.3652(3) 0.4327(2) 0.15587(18) 0.0639(15) Uani 1 1 d . . . . .
H10D H 0.361900 0.398774 0.158723 0.077 Uiso 1 1 calc R U . . .
H10E H 0.325233 0.436244 0.137491 0.077 Uiso 1 1 calc R U . . .
C111 C 0.4840(3) 0.42335(18) 0.14665(17) 0.0572(13) Uani 1 1 d . . . . .
C112 C 0.4276(3) 0.44662(19) 0.13984(17) 0.0583(14) Uani 1 1 d . . . . .
C113 C 0.4304(3) 0.48165(19) 0.11688(18) 0.0635(15) Uani 1 1 d . . . . .
H113 H 0.392463 0.497533 0.112072 0.076 Uiso 1 1 calc R U . . .
C114 C 0.4863(3) 0.4946(2) 0.10053(18) 0.0661(16) Uani 1 1 d . . . . .
C115 C 0.5392(3) 0.46872(19) 0.10622(18) 0.0625(15) Uani 1 1 d . . . . .
H115 H 0.576849 0.475895 0.094378 0.075 Uiso 1 1 calc R U . . .
C116 C 0.5395(3) 0.43251(18) 0.12865(17) 0.0578(13) Uani 1 1 d . . . . .
C117 C 0.4873(3) 0.5351(2) 0.07718(19) 0.0740(15) Uani 1 1 d D U . . .
C118 C 0.4806(8) 0.5801(3) 0.1015(3) 0.094(3) Uani 0.686(12) 1 d D U P E 1
H18A H 0.518221 0.587417 0.122914 0.140 Uiso 0.686(12) 1 calc R U P E 1
H18B H 0.481540 0.606355 0.086703 0.140 Uiso 0.686(12) 1 calc R U P E 1
H18C H 0.437846 0.575786 0.110641 0.140 Uiso 0.686(12) 1 calc R U P E 1
C119 C 0.4307(7) 0.5216(5) 0.0434(3) 0.098(4) Uani 0.686(12) 1 d D U P E 1
H19G H 0.437221 0.492329 0.028576 0.146 Uiso 0.686(12) 1 calc R U P E 1
H19H H 0.387345 0.516500 0.051823 0.146 Uiso 0.686(12) 1 calc R U P E 1
H19I H 0.431040 0.547069 0.027886 0.146 Uiso 0.686(12) 1 calc R U P E 1
C120 C 0.5551(5) 0.5446(4) 0.0627(4) 0.084(3) Uani 0.686(12) 1 d D U P E 1
H20G H 0.592503 0.553458 0.084195 0.127 Uiso 0.686(12) 1 calc R U P E 1
H20H H 0.561817 0.515907 0.047351 0.127 Uiso 0.686(12) 1 calc R U P E 1
H20I H 0.553737 0.570483 0.047621 0.127 Uiso 0.686(12) 1 calc R U P E 1
C18Y C 0.4325(11) 0.5668(8) 0.0856(7) 0.076(5) Uani 0.314(12) 1 d D U P E 2
H18D H 0.440177 0.578346 0.112603 0.114 Uiso 0.314(12) 1 calc R U P E 2
H18E H 0.435956 0.593886 0.071768 0.114 Uiso 0.314(12) 1 calc R U P E 2
H18F H 0.387432 0.548018 0.077817 0.114 Uiso 0.314(12) 1 calc R U P E 2
C19Y C 0.4762(16) 0.5179(9) 0.0371(5) 0.092(6) Uani 0.314(12) 1 d D U P E 2
H19J H 0.477158 0.544866 0.023098 0.138 Uiso 0.314(12) 1 calc R U P E 2
H19K H 0.511729 0.499616 0.031744 0.138 Uiso 0.314(12) 1 calc R U P E 2
H19L H 0.432106 0.497591 0.029493 0.138 Uiso 0.314(12) 1 calc R U P E 2
C20Y C 0.5519(10) 0.5717(7) 0.0930(8) 0.093(6) Uani 0.314(12) 1 d D U P E 2
H20J H 0.554625 0.580931 0.119996 0.140 Uiso 0.314(12) 1 calc R U P E 2
H20K H 0.591709 0.557555 0.088684 0.140 Uiso 0.314(12) 1 calc R U P E 2
H20L H 0.550142 0.599746 0.080319 0.140 Uiso 0.314(12) 1 calc R U P E 2
C121 C 0.5964(3) 0.4034(2) 0.13126(19) 0.0635(15) Uani 1 1 d . . . . .
H21G H 0.604053 0.393072 0.156304 0.076 Uiso 1 1 calc R U . . .
H21H H 0.638392 0.423064 0.128279 0.076 Uiso 1 1 calc R U . . .
C122 C 0.5425(3) 0.31846(19) 0.10689(17) 0.0524(12) Uani 1 1 d . . . . .
C123 C 0.5795(3) 0.36026(19) 0.10112(18) 0.0582(14) Uani 1 1 d . . . . .
C124 C 0.5974(3) 0.3619(2) 0.0660(2) 0.0681(16) Uani 1 1 d . . . . .
H124 H 0.623317 0.389917 0.061527 0.082 Uiso 1 1 calc R U . . .
C125 C 0.5786(4) 0.3239(2) 0.0374(2) 0.0707(17) Uani 1 1 d . . . . .
C126 C 0.5373(3) 0.2840(2) 0.04401(18) 0.0624(15) Uani 1 1 d . . . . .
H126 H 0.521319 0.258640 0.024014 0.075 Uiso 1 1 calc R U . . .
C127 C 0.5189(3) 0.27991(19) 0.07849(17) 0.0534(13) Uani 1 1 d . . . . .
C128 C 0.5990(4) 0.3246(3) -0.0013(2) 0.084(2) Uani 1 1 d . . . . .
C129 C 0.6489(6) 0.3694(3) -0.0022(3) 0.122(4) Uani 1 1 d . . . . .
H29A H 0.627731 0.397534 0.003146 0.182 Uiso 1 1 calc R U . . .
H29B H 0.661283 0.368445 -0.027083 0.182 Uiso 1 1 calc R U . . .
H29C H 0.689550 0.370865 0.016780 0.182 Uiso 1 1 calc R U . . .
C130 C 0.5345(6) 0.3248(4) -0.0304(2) 0.111(3) Uani 1 1 d . . . . .
H30D H 0.508344 0.348084 -0.020527 0.166 Uiso 1 1 calc R U . . .
H30E H 0.507125 0.293282 -0.035349 0.166 Uiso 1 1 calc R U . . .
H30F H 0.547166 0.333275 -0.053805 0.166 Uiso 1 1 calc R U . . .
C131 C 0.6296(6) 0.2813(3) -0.0125(3) 0.107(3) Uani 1 1 d . . . . .
H31D H 0.646514 0.284137 -0.035845 0.160 Uiso 1 1 calc R U . . .
H31E H 0.595182 0.253018 -0.016174 0.160 Uiso 1 1 calc R U . . .
H31F H 0.667003 0.278478 0.007423 0.160 Uiso 1 1 calc R U . . .
C132 C 0.4724(3) 0.23710(18) 0.08481(17) 0.0529(12) Uani 1 1 d . . . . .
H32D H 0.431334 0.231122 0.065054 0.063 Uiso 1 1 calc R U . . .
H32E H 0.458265 0.243886 0.109338 0.063 Uiso 1 1 calc R U . . .
C133 C 0.5396(3) 0.17985(19) 0.11655(18) 0.0561(13) Uani 1 1 d . . . . .
C134 C 0.5060(3) 0.19292(19) 0.08418(17) 0.0563(13) Uani 1 1 d . . . . .
C135 C 0.5054(3) 0.1651(2) 0.04994(18) 0.0592(14) Uani 1 1 d . . . . .
H135 H 0.480650 0.173095 0.027772 0.071 Uiso 1 1 calc R U . . .
C136 C 0.5388(3) 0.1269(2) 0.0469(2) 0.0678(16) Uani 1 1 d . . . . .
C137 C 0.5716(3) 0.1145(2) 0.07993(19) 0.0636(15) Uani 1 1 d . . . . .
H137 H 0.593964 0.087607 0.078458 0.076 Uiso 1 1 calc R U . . .
C138 C 0.5731(3) 0.14017(19) 0.11555(19) 0.0597(14) Uani 1 1 d . . . . .
C139 C 0.5389(4) 0.1004(3) 0.0075(2) 0.084(2) Uani 1 1 d D . . . .
C140 C 0.5652(8) 0.1374(4) -0.0171(4) 0.155(5) Uani 1 1 d . . . . .
H40A H 0.539835 0.164046 -0.015847 0.233 Uiso 1 1 calc R U . . .
H40B H 0.558997 0.122278 -0.043255 0.233 Uiso 1 1 calc R U . . .
H40C H 0.613299 0.149096 -0.007694 0.233 Uiso 1 1 calc R U . . .
C141 C 0.4689(7) 0.0840(6) -0.0126(3) 0.176(7) Uani 1 1 d . . . . .
H41D H 0.438821 0.103916 -0.002234 0.265 Uiso 1 1 calc R U . . .
H41E H 0.455039 0.051034 -0.009466 0.265 Uiso 1 1 calc R U . . .
H41F H 0.466350 0.086331 -0.039306 0.265 Uiso 1 1 calc R U . . .
C142 C 0.5844(11) 0.0653(8) 0.0077(4) 0.273(14) Uani 1 1 d D . . . .
H42D H 0.626980 0.078359 0.024769 0.409 Uiso 1 1 calc R U . . .
H42E H 0.593215 0.057189 -0.017727 0.409 Uiso 1 1 calc R U . . .
H42F H 0.563521 0.036773 0.016088 0.409 Uiso 1 1 calc R U . . .
C143 C 0.6094(3) 0.1255(2) 0.15051(19) 0.0635(15) Uani 1 1 d . . . . .
H43D H 0.623129 0.153674 0.170115 0.076 Uiso 1 1 calc R U . . .
H43E H 0.650937 0.113869 0.145088 0.076 Uiso 1 1 calc R U . . .
C144 C 0.5200(3) 0.09974(18) 0.18830(17) 0.0563(13) Uani 1 1 d . . . . .
C145 C 0.5672(3) 0.08731(19) 0.16560(18) 0.0586(14) Uani 1 1 d . . . . .
C146 C 0.5717(3) 0.0399(2) 0.15708(18) 0.0629(14) Uani 1 1 d . . . . .
H146 H 0.603411 0.031332 0.142074 0.075 Uiso 1 1 calc R U . . .
C147 C 0.5323(3) 0.0046(2) 0.16935(18) 0.0647(15) Uani 1 1 d . . . . .
C148 C 0.4836(3) 0.01803(19) 0.18977(17) 0.0593(14) Uani 1 1 d . . . . .
H148 H 0.453617 -0.005942 0.197008 0.071 Uiso 1 1 calc R U . . .
C149 C 0.4775(3) 0.06534(19) 0.19982(16) 0.0558(13) Uani 1 1 d . . . . .
C150 C 0.5401(4) -0.0475(2) 0.1602(2) 0.0804(17) Uani 1 1 d D U . . .
C151 C 0.5213(7) -0.0605(4) 0.1176(3) 0.094(3) Uani 0.643(10) 1 d D U P F 1
H51A H 0.475004 -0.055098 0.109201 0.141 Uiso 0.643(10) 1 calc R U P F 1
H51B H 0.552340 -0.040799 0.105815 0.141 Uiso 0.643(10) 1 calc R U P F 1
H51C H 0.524427 -0.093972 0.110578 0.141 Uiso 0.643(10) 1 calc R U P F 1
C152 C 0.4892(8) -0.0806(4) 0.1775(5) 0.111(4) Uani 0.643(10) 1 d D U P F 1
H52G H 0.443010 -0.075602 0.168360 0.166 Uiso 0.643(10) 1 calc R U P F 1
H52H H 0.493455 -0.113802 0.170063 0.166 Uiso 0.643(10) 1 calc R U P F 1
H52I H 0.499527 -0.073079 0.204948 0.166 Uiso 0.643(10) 1 calc R U P F 1
C153 C 0.6107(6) -0.0553(4) 0.1742(4) 0.094(3) Uani 0.643(10) 1 d D U P F 1
H53G H 0.621513 -0.046686 0.201588 0.140 Uiso 0.643(10) 1 calc R U P F 1
H53H H 0.614459 -0.088723 0.167555 0.140 Uiso 0.643(10) 1 calc R U P F 1
H53I H 0.642373 -0.035550 0.162793 0.140 Uiso 0.643(10) 1 calc R U P F 1
C51Y C 0.5940(11) -0.0565(7) 0.1359(6) 0.090(5) Uani 0.357(10) 1 d D U P F 2
H51D H 0.595674 -0.090534 0.131339 0.136 Uiso 0.357(10) 1 calc R U P F 2
H51E H 0.582207 -0.044971 0.111825 0.136 Uiso 0.357(10) 1 calc R U P F 2
H51F H 0.638241 -0.039657 0.149014 0.136 Uiso 0.357(10) 1 calc R U P F 2
C52Y C 0.4736(10) -0.0789(8) 0.1397(7) 0.109(6) Uani 0.357(10) 1 d D U P F 2
H52J H 0.481229 -0.111718 0.134500 0.164 Uiso 0.357(10) 1 calc R U P F 2
H52K H 0.439279 -0.077273 0.155605 0.164 Uiso 0.357(10) 1 calc R U P F 2
H52L H 0.457994 -0.067495 0.116051 0.164 Uiso 0.357(10) 1 calc R U P F 2
C53Y C 0.5640(13) -0.0646(7) 0.1976(5) 0.095(5) Uani 0.357(10) 1 d D U P F 2
H53J H 0.569616 -0.097953 0.192915 0.143 Uiso 0.357(10) 1 calc R U P F 2
H53K H 0.607229 -0.045515 0.210002 0.143 Uiso 0.357(10) 1 calc R U P F 2
H53L H 0.530381 -0.061229 0.213728 0.143 Uiso 0.357(10) 1 calc R U P F 2
C154 C 0.4210(3) 0.0786(2) 0.21927(16) 0.0567(13) Uani 1 1 d . . . . .
H54G H 0.401896 0.104076 0.207273 0.068 Uiso 1 1 calc R U . . .
H54H H 0.384934 0.050735 0.214790 0.068 Uiso 1 1 calc R U . . .
C155 C 0.4001(3) 0.12378(19) 0.27861(16) 0.0569(13) Uani 1 1 d . . . . .
C156 C 0.4394(3) 0.0949(2) 0.26083(17) 0.0571(13) Uani 1 1 d . . . . .
C157 C 0.4917(3) 0.0791(2) 0.28349(19) 0.0694(16) Uani 1 1 d . . . . .
H157 H 0.519075 0.059752 0.271919 0.083 Uiso 1 1 calc R U . . .
C158 C 0.5051(3) 0.0907(2) 0.32256(18) 0.0680(16) Uani 1 1 d . . . . .
C159 C 0.4621(3) 0.1172(2) 0.33864(19) 0.0692(16) Uani 1 1 d . . . . .
H159 H 0.468851 0.124118 0.365210 0.083 Uiso 1 1 calc R U . . .
C160 C 0.4094(3) 0.1343(2) 0.31728(18) 0.0612(14) Uani 1 1 d . . . . .
C161 C 0.5614(4) 0.0726(3) 0.3471(2) 0.0794(19) Uani 1 1 d . . . . .
C162 C 0.6140(4) 0.0576(4) 0.3248(3) 0.106(3) Uani 1 1 d . . . . .
H62A H 0.648513 0.045127 0.341182 0.158 Uiso 1 1 calc R U . . .
H62B H 0.635151 0.085041 0.315143 0.158 Uiso 1 1 calc R U . . .
H62C H 0.592203 0.033002 0.303803 0.158 Uiso 1 1 calc R U . . .
C163 C 0.5288(4) 0.0304(3) 0.3632(2) 0.082(2) Uani 1 1 d . . . . .
H63G H 0.497678 0.041029 0.379066 0.123 Uiso 1 1 calc R U . . .
H63H H 0.563962 0.016850 0.378139 0.123 Uiso 1 1 calc R U . . .
H63I H 0.503805 0.006253 0.342548 0.123 Uiso 1 1 calc R U . . .
C164 C 0.5990(4) 0.1111(3) 0.3791(3) 0.101(3) Uani 1 1 d . . . . .
H64G H 0.567020 0.121936 0.394364 0.151 Uiso 1 1 calc R U . . .
H64H H 0.620083 0.137887 0.368661 0.151 Uiso 1 1 calc R U . . .
H64I H 0.633894 0.098153 0.394811 0.151 Uiso 1 1 calc R U . . .
C165 C 0.3669(3) 0.1645(2) 0.33706(16) 0.0592(14) Uani 1 1 d . . . . .
H65G H 0.325395 0.166944 0.319461 0.071 Uiso 1 1 calc R U . . .
H65H H 0.353497 0.149539 0.358308 0.071 Uiso 1 1 calc R U . . .
C166 C 0.4187(3) 0.2449(2) 0.32602(17) 0.0595(14) Uani 1 1 d . . . . .
C167 C 0.4060(3) 0.2126(2) 0.35122(17) 0.0618(14) Uani 1 1 d . . . . .
C168 C 0.4370(4) 0.2262(2) 0.38828(19) 0.0732(17) Uani 1 1 d . . . . .
H168 H 0.427689 0.205691 0.405962 0.088 Uiso 1 1 calc R U . . .
C169 C 0.4812(4) 0.2686(3) 0.4010(2) 0.084(2) Uani 1 1 d . . . . .
C170 C 0.4921(4) 0.2976(2) 0.37477(19) 0.0768(19) Uani 1 1 d . . . . .
H170 H 0.522529 0.326391 0.382861 0.092 Uiso 1 1 calc R U . . .
C171 C 0.4618(3) 0.2878(2) 0.33741(18) 0.0663(15) Uani 1 1 d . . . . .
C172 C 0.5199(5) 0.2793(3) 0.4419(2) 0.105(3) Uani 1 1 d . . . . .
C173 C 0.5880(6) 0.2617(4) 0.4429(3) 0.144(5) Uani 1 1 d . . . . .
H73A H 0.580363 0.227572 0.434061 0.216 Uiso 1 1 calc R U . . .
H73B H 0.613495 0.268014 0.468654 0.216 Uiso 1 1 calc R U . . .
H73C H 0.613719 0.278299 0.426576 0.216 Uiso 1 1 calc R U . . .
C174 C 0.4787(9) 0.2555(4) 0.4681(3) 0.184(8) Uani 1 1 d . . . . .
H74D H 0.461910 0.222413 0.457261 0.276 Uiso 1 1 calc R U . . .
H74E H 0.440524 0.272190 0.471110 0.276 Uiso 1 1 calc R U . . .
H74F H 0.507510 0.256820 0.492622 0.276 Uiso 1 1 calc R U . . .
C175 C 0.5337(5) 0.3326(3) 0.4550(3) 0.111(3) Uani 1 1 d . . . . .
H75D H 0.558165 0.348452 0.437840 0.167 Uiso 1 1 calc R U . . .
H75E H 0.561088 0.339140 0.480357 0.167 Uiso 1 1 calc R U . . .
H75F H 0.490849 0.344545 0.455386 0.167 Uiso 1 1 calc R U . . .
C176 C 0.4775(3) 0.3211(2) 0.3096(2) 0.0680(16) Uani 1 1 d . . . . .
H76D H 0.526625 0.325628 0.309602 0.082 Uiso 1 1 calc R U . . .
H76E H 0.454037 0.306377 0.284084 0.082 Uiso 1 1 calc R U . . .
Ti9 Ti 0.21647(6) 0.73494(4) 0.27452(3) 0.0681(3) Uani 1 1 d . . . . .
Ti10 Ti 0.05747(6) 0.68271(4) 0.31260(3) 0.0612(3) Uani 1 1 d . . . . .
Ti11 Ti 0.13711(5) 0.75406(3) 0.41261(3) 0.0500(2) Uani 1 1 d . . . . .
Ti12 Ti 0.29412(5) 0.80191(4) 0.37264(3) 0.0558(2) Uani 1 1 d . . . . .
Ti13 Ti 0.13237(6) 0.57105(4) 0.33820(3) 0.0607(3) Uani 1 1 d . . . . .
Ti14 Ti -0.04000(5) 0.59103(4) 0.36044(3) 0.0565(2) Uani 1 1 d . . . . .
Ti15 Ti 0.03411(5) 0.66266(3) 0.45757(3) 0.0500(2) Uani 1 1 d . . . . .
Ti16 Ti 0.21179(5) 0.64092(4) 0.43865(3) 0.0554(2) Uani 1 1 d . . . . .
O17 O 0.2963(3) 0.7549(2) 0.26371(13) 0.0922(16) Uani 1 1 d . . . . .
O18 O 0.1704(3) 0.71265(15) 0.22778(12) 0.0736(12) Uani 1 1 d . . . . .
O19 O 0.0226(2) 0.65349(14) 0.26561(12) 0.0684(11) Uani 1 1 d . . . . .
O20 O 0.0099(2) 0.73045(14) 0.31042(12) 0.0681(11) Uani 1 1 d . . . . .
O21 O 0.08012(19) 0.79333(12) 0.39837(10) 0.0540(8) Uani 1 1 d . . . . .
O22 O 0.17941(18) 0.78934(12) 0.45602(10) 0.0523(8) Uani 1 1 d . . . . .
O23 O 0.31872(18) 0.84582(13) 0.41461(10) 0.0532(8) Uani 1 1 d . . . . .
O24 O 0.3699(2) 0.81326(15) 0.35509(12) 0.0694(11) Uani 1 1 d . . . . .
O25 O 0.1515(2) 0.52179(14) 0.36159(13) 0.0689(11) Uani 1 1 d . . . . .
O26 O 0.0908(2) 0.53729(14) 0.29365(12) 0.0652(10) Uani 1 1 d . . . . .
O27 O -0.0802(2) 0.55247(13) 0.31744(11) 0.0618(10) Uani 1 1 d . . . . .
O28 O -0.1087(2) 0.62053(14) 0.36595(12) 0.0643(10) Uani 1 1 d . . . . .
O29 O -0.04485(18) 0.68442(12) 0.45097(10) 0.0533(8) Uani 1 1 d . . . . .
O30 O 0.06877(19) 0.69400(13) 0.50342(10) 0.0557(9) Uani 1 1 d . . . . .
O31 O 0.25507(19) 0.66953(13) 0.48498(12) 0.0604(9) Uani 1 1 d . . . . .
O32 O 0.2117(2) 0.58171(14) 0.44804(12) 0.0641(10) Uani 1 1 d . . . . .
F21 F 0.2378(3) 0.67109(17) 0.28319(14) 0.1241(19) Uani 1 1 d . . . . .
F22 F 0.18689(19) 0.79679(12) 0.27793(10) 0.0705(9) Uani 1 1 d . . . . .
F23 F 0.2434(2) 0.84430(12) 0.34318(10) 0.0739(9) Uani 1 1 d . . . . .
F24 F 0.3228(2) 0.74968(14) 0.39816(11) 0.0821(10) Uani 1 1 d . . . . .
F25 F 0.2192(2) 0.58742(17) 0.32608(14) 0.1011(14) Uani 1 1 d . . . . .
F26 F -0.0533(2) 0.54618(18) 0.39623(15) 0.1076(15) Uani 1 1 d . . . . .
F27 F 0.0019(2) 0.60302(13) 0.46802(14) 0.0892(12) Uani 1 1 d . . . . .
F28 F 0.29043(19) 0.64966(16) 0.41738(12) 0.0854(11) Uani 1 1 d . . . . .
F29 F 0.13404(19) 0.71632(12) 0.29631(9) 0.0703(9) Uani 1 1 d . . . . .
F30 F 0.10394(17) 0.71021(10) 0.36454(8) 0.0591(8) Uani 1 1 d . . . . .
F31 F 0.20499(16) 0.78146(10) 0.38637(9) 0.0572(7) Uani 1 1 d . . . . .
F32 F 0.25564(17) 0.75172(11) 0.32882(9) 0.0627(8) Uani 1 1 d . . . . .
F33 F 0.11308(17) 0.63167(11) 0.31948(9) 0.0621(8) Uani 1 1 d . . . . .
F34 F -0.00509(17) 0.64271(11) 0.33435(11) 0.0686(9) Uani 1 1 d . . . . .
F35 F 0.07270(15) 0.71691(10) 0.43452(9) 0.0566(7) Uani 1 1 d . . . . .
F36 F 0.19609(15) 0.70426(10) 0.42320(8) 0.0542(7) Uani 1 1 d . . . . .
F37 F 0.04545(16) 0.56711(10) 0.35521(9) 0.0578(7) Uani 1 1 d . . . . .
F38 F 0.01658(17) 0.63198(14) 0.40473(10) 0.0764(10) Uani 1 1 d . . . . .
F39 F 0.12403(15) 0.64170(10) 0.45409(8) 0.0540(7) Uani 1 1 d . . . . .
F40 F 0.16370(16) 0.61583(10) 0.38621(9) 0.0588(7) Uani 1 1 d . . . . .
C177 C 0.3471(4) 0.7534(2) 0.24334(19) 0.0727(17) Uani 1 1 d . . . . .
C178 C 0.4115(4) 0.7522(2) 0.26193(19) 0.0711(17) Uani 1 1 d . . . . .
C179 C 0.4614(4) 0.7477(2) 0.2399(2) 0.078(2) Uani 1 1 d . . . . .
H179 H 0.505552 0.745082 0.252023 0.094 Uiso 1 1 calc R U . . .
C180 C 0.4491(4) 0.7471(2) 0.2011(2) 0.083(2) Uani 1 1 d . . . . .
C181 C 0.3845(4) 0.7512(2) 0.1844(2) 0.080(2) Uani 1 1 d . . . . .
H181 H 0.375302 0.752800 0.158294 0.096 Uiso 1 1 calc R U . . .
C182 C 0.3324(4) 0.7532(2) 0.2048(2) 0.0777(19) Uani 1 1 d . . . . .
C183 C 0.5050(4) 0.7430(3) 0.1781(2) 0.092(2) Uani 1 1 d D U . . .
C184 C 0.5252(10) 0.6939(4) 0.1794(5) 0.124(5) Uani 0.584(11) 1 d D U P G 1
H84A H 0.485295 0.669627 0.170276 0.185 Uiso 0.584(11) 1 calc R U P G 1
H84B H 0.558975 0.689571 0.163530 0.185 Uiso 0.584(11) 1 calc R U P G 1
H84C H 0.544253 0.690850 0.205333 0.185 Uiso 0.584(11) 1 calc R U P G 1
C185 C 0.5609(6) 0.7827(4) 0.1913(4) 0.081(3) Uani 0.584(11) 1 d D U P G 1
H85G H 0.596240 0.779571 0.176258 0.122 Uiso 0.584(11) 1 calc R U P G 1
H85H H 0.544046 0.812708 0.188576 0.122 Uiso 0.584(11) 1 calc R U P G 1
H85I H 0.579524 0.782288 0.217713 0.122 Uiso 0.584(11) 1 calc R U P G 1
C186 C 0.4785(9) 0.7460(8) 0.1353(4) 0.132(5) Uani 0.584(11) 1 d D U P G 1
H86G H 0.441050 0.720121 0.125172 0.199 Uiso 0.584(11) 1 calc R U P G 1
H86H H 0.462892 0.776428 0.133077 0.199 Uiso 0.584(11) 1 calc R U P G 1
H86I H 0.515205 0.743113 0.121220 0.199 Uiso 0.584(11) 1 calc R U P G 1
C84Y C 0.5735(8) 0.7345(8) 0.2037(5) 0.110(5) Uani 0.416(11) 1 d D U P G 2
H84D H 0.564480 0.705738 0.215169 0.165 Uiso 0.416(11) 1 calc R U P G 2
H84E H 0.607811 0.730738 0.188098 0.165 Uiso 0.416(11) 1 calc R U P G 2
H84F H 0.589813 0.761686 0.223482 0.165 Uiso 0.416(11) 1 calc R U P G 2
C85Y C 0.5220(14) 0.7865(6) 0.1619(7) 0.128(6) Uani 0.416(11) 1 d D U P G 2
H85J H 0.557966 0.782579 0.147390 0.193 Uiso 0.416(11) 1 calc R U P G 2
H85K H 0.481961 0.792544 0.145316 0.193 Uiso 0.416(11) 1 calc R U P G 2
H85L H 0.537472 0.813339 0.182059 0.193 Uiso 0.416(11) 1 calc R U P G 2
C86Y C 0.4879(11) 0.6962(6) 0.1509(6) 0.092(5) Uani 0.416(11) 1 d D U P G 2
H86J H 0.477545 0.669880 0.164771 0.138 Uiso 0.416(11) 1 calc R U P G 2
H86K H 0.448710 0.697493 0.131667 0.138 Uiso 0.416(11) 1 calc R U P G 2
H86L H 0.526638 0.691301 0.138844 0.138 Uiso 0.416(11) 1 calc R U P G 2
C187 C 0.2613(4) 0.7543(3) 0.1844(2) 0.082(2) Uani 1 1 d . . . . .
H87G H 0.238073 0.773923 0.200712 0.099 Uiso 1 1 calc R U . . .
H87H H 0.263569 0.768866 0.161381 0.099 Uiso 1 1 calc R U . . .
C188 C 0.1773(4) 0.6864(2) 0.19497(18) 0.0762(18) Uani 1 1 d . . . . .
C189 C 0.2217(4) 0.7050(3) 0.1741(2) 0.083(2) Uani 1 1 d . . . . .
C190 C 0.2306(5) 0.6747(3) 0.1422(2) 0.102(3) Uani 1 1 d . . . . .
H190 H 0.260780 0.686468 0.127045 0.122 Uiso 1 1 calc R U . . .
C191 C 0.1967(6) 0.6281(3) 0.1323(2) 0.106(3) Uani 1 1 d . . . . .
C192 C 0.1502(5) 0.6130(3) 0.1530(3) 0.103(3) Uani 1 1 d . . . . .
H192 H 0.125123 0.581980 0.145936 0.123 Uiso 1 1 calc R U . . .
C193 C 0.1379(5) 0.6417(3) 0.1847(2) 0.091(2) Uani 1 1 d . . . . .
C194 C 0.2103(6) 0.5954(3) 0.0990(3) 0.114(3) Uani 1 1 d D . . . .
C195 C 0.1440(8) 0.5917(5) 0.0677(3) 0.167(6) Uani 1 1 d . . . . .
H95A H 0.104082 0.580537 0.077926 0.250 Uiso 1 1 calc R U . . .
H95B H 0.146947 0.569285 0.045790 0.250 Uiso 1 1 calc R U . . .
H95C H 0.140337 0.622926 0.060185 0.250 Uiso 1 1 calc R U . . .
C196 C 0.2173(6) 0.5470(3) 0.1090(3) 0.127(4) Uani 1 1 d . . . . .
H96D H 0.175441 0.533073 0.116100 0.191 Uiso 1 1 calc R U . . .
H96E H 0.254869 0.549589 0.130101 0.191 Uiso 1 1 calc R U . . .
H96F H 0.226182 0.526871 0.087317 0.191 Uiso 1 1 calc R U . . .
C197 C 0.2680(9) 0.6157(4) 0.0832(4) 0.204(9) Uani 1 1 d D . . . .
H97D H 0.256171 0.642504 0.070709 0.307 Uiso 1 1 calc R U . . .
H97E H 0.279177 0.591474 0.065025 0.307 Uiso 1 1 calc R U . . .
H97F H 0.307078 0.626677 0.103469 0.307 Uiso 1 1 calc R U . . .
C198 C 0.0866(4) 0.6244(3) 0.2064(2) 0.086(2) Uani 1 1 d . . . . .
H98D H 0.107097 0.630737 0.233389 0.103 Uiso 1 1 calc R U . . .
H98E H 0.074483 0.589611 0.199372 0.103 Uiso 1 1 calc R U . . .
C199 C -0.0086(4) 0.6574(2) 0.23116(17) 0.0699(17) Uani 1 1 d . . . . .
C200 C 0.0230(4) 0.6459(2) 0.20101(19) 0.0772(19) Uani 1 1 d . . . . .
C201 C -0.0059(5) 0.6548(3) 0.1656(2) 0.090(2) Uani 1 1 d . . . . .
H201 H 0.015650 0.647687 0.144840 0.108 Uiso 1 1 calc R U . . .
C202 C -0.0656(6) 0.6739(3) 0.1600(2) 0.098(3) Uani 1 1 d . . . . .
C203 C -0.0990(4) 0.6805(3) 0.1901(2) 0.085(2) Uani 1 1 d . . . . .
H203 H -0.141956 0.690514 0.185888 0.103 Uiso 1 1 calc R U . . .
C204 C -0.0722(4) 0.6731(2) 0.22646(19) 0.0717(17) Uani 1 1 d . . . . .
C205 C -0.0953(5) 0.6885(4) 0.1227(2) 0.116(3) Uani 1 1 d . . . . .
C206 C -0.0864(8) 0.7417(5) 0.1265(4) 0.168(6) Uani 1 1 d . . . . .
H06A H -0.109155 0.751193 0.103437 0.253 Uiso 1 1 calc R U . . .
H06B H -0.038212 0.754516 0.130910 0.253 Uiso 1 1 calc R U . . .
H06C H -0.106134 0.754113 0.147735 0.253 Uiso 1 1 calc R U . . .
C207 C -0.1691(5) 0.6663(4) 0.1101(3) 0.119(3) Uani 1 1 d . . . . .
H07D H -0.173066 0.631751 0.108138 0.178 Uiso 1 1 calc R U . . .
H07E H -0.186330 0.674882 0.085517 0.178 Uiso 1 1 calc R U . . .
H07F H -0.195531 0.677977 0.128388 0.178 Uiso 1 1 calc R U . . .
C208 C -0.0544(6) 0.6707(6) 0.0918(3) 0.170(6) Uani 1 1 d . . . . .
H08D H -0.050542 0.637253 0.092621 0.255 Uiso 1 1 calc R U . . .
H08E H -0.009148 0.689520 0.096773 0.255 Uiso 1 1 calc R U . . .
H08F H -0.078081 0.674349 0.066963 0.255 Uiso 1 1 calc R U . . .
C209 C -0.1070(4) 0.6827(2) 0.25893(18) 0.0736(18) Uani 1 1 d . . . . .
H09D H -0.089352 0.665472 0.279372 0.088 Uiso 1 1 calc R U . . .
H09E H -0.156031 0.671150 0.251080 0.088 Uiso 1 1 calc R U . . .
C210 C -0.0356(3) 0.7575(2) 0.29657(16) 0.0578(13) Uani 1 1 d . . . . .
C211 C -0.0953(3) 0.7356(2) 0.27302(17) 0.0658(15) Uani 1 1 d . . . . .
C212 C -0.1408(3) 0.7639(2) 0.2595(2) 0.0737(17) Uani 1 1 d . . . . .
H212 H -0.182513 0.749352 0.244069 0.088 Uiso 1 1 calc R U . . .
C213 C -0.1275(3) 0.8129(2) 0.2677(2) 0.0714(16) Uani 1 1 d . . . . .
C214 C -0.0677(3) 0.8334(2) 0.29105(17) 0.0623(14) Uani 1 1 d . . . . .
H214 H -0.058456 0.866874 0.297304 0.075 Uiso 1 1 calc R U . . .
C215 C -0.0198(3) 0.8062(2) 0.30598(15) 0.0542(12) Uani 1 1 d . . . . .
C216 C -0.1773(4) 0.8434(3) 0.2495(2) 0.091(2) Uani 1 1 d . . . . .
C217 C -0.1732(5) 0.8909(3) 0.2724(3) 0.122(4) Uani 1 1 d . . . . .
H17A H -0.127421 0.908464 0.275419 0.182 Uiso 1 1 calc R U . . .
H17B H -0.183723 0.886603 0.297114 0.182 Uiso 1 1 calc R U . . .
H17C H -0.205595 0.908638 0.259613 0.182 Uiso 1 1 calc R U . . .
C218 C -0.2495(4) 0.8190(3) 0.2410(3) 0.116(3) Uani 1 1 d . . . . .
H18G H -0.255106 0.792805 0.220362 0.173 Uiso 1 1 calc R U . . .
H18H H -0.279373 0.841682 0.233789 0.173 Uiso 1 1 calc R U . . .
H18I H -0.261028 0.806544 0.263359 0.173 Uiso 1 1 calc R U . . .
C219 C -0.1578(8) 0.8516(6) 0.2110(4) 0.175(6) Uani 1 1 d . . . . .
H19M H -0.112525 0.870255 0.215223 0.262 Uiso 1 1 calc R U . . .
H19N H -0.190397 0.868763 0.197685 0.262 Uiso 1 1 calc R U . . .
H19O H -0.158103 0.820972 0.195950 0.262 Uiso 1 1 calc R U . . .
C220 C 0.0477(3) 0.83014(19) 0.32966(15) 0.0542(12) Uani 1 1 d . . . . .
H20M H 0.077308 0.805839 0.333667 0.065 Uiso 1 1 calc R U . . .
H20N H 0.069592 0.853072 0.315507 0.065 Uiso 1 1 calc R U . . .
C221 C 0.0576(3) 0.83632(18) 0.40036(15) 0.0511(12) Uani 1 1 d . . . . .
C222 C 0.0423(3) 0.85585(18) 0.36744(15) 0.0523(12) Uani 1 1 d . . . . .
C223 C 0.0238(3) 0.90055(19) 0.37073(16) 0.0546(13) Uani 1 1 d . . . . .
H223 H 0.015321 0.914749 0.348612 0.066 Uiso 1 1 calc R U . . .
C224 C 0.0169(3) 0.92601(19) 0.40454(17) 0.0567(13) Uani 1 1 d . . . . .
C225 C 0.0312(3) 0.9041(2) 0.43638(16) 0.0543(12) Uani 1 1 d . . . . .
H225 H 0.026203 0.920071 0.459866 0.065 Uiso 1 1 calc R U . . .
C226 C 0.0523(3) 0.86031(19) 0.43533(15) 0.0509(12) Uani 1 1 d . . . . .
C227 C -0.0037(3) 0.9755(2) 0.40564(18) 0.0646(15) Uani 1 1 d . . . . .
C228 C -0.0132(4) 0.9958(2) 0.44456(19) 0.0713(17) Uani 1 1 d . . . . .
H28A H 0.026597 0.993399 0.463040 0.107 Uiso 1 1 calc R U . . .
H28B H -0.053334 0.977876 0.450731 0.107 Uiso 1 1 calc R U . . .
H28C H -0.018791 1.029111 0.444965 0.107 Uiso 1 1 calc R U . . .
C229 C -0.0690(4) 0.9726(2) 0.3777(2) 0.0754(18) Uani 1 1 d . . . . .
H29D H -0.062280 0.960504 0.352556 0.113 Uiso 1 1 calc R U . . .
H29E H -0.081830 1.004234 0.377727 0.113 Uiso 1 1 calc R U . . .
H29F H -0.104808 0.951229 0.384865 0.113 Uiso 1 1 calc R U . . .
C230 C 0.0530(4) 1.0086(2) 0.3939(2) 0.0799(19) Uani 1 1 d . . . . .
H30G H 0.060296 0.995473 0.369152 0.120 Uiso 1 1 calc R U . . .
H30H H 0.094734 1.011249 0.412317 0.120 Uiso 1 1 calc R U . . .
H30I H 0.039885 1.040031 0.392910 0.120 Uiso 1 1 calc R U . . .
C231 C 0.0732(3) 0.84018(18) 0.47141(15) 0.0494(11) Uani 1 1 d . . . . .
H31G H 0.045221 0.849877 0.489908 0.059 Uiso 1 1 calc R U . . .
H31H H 0.065623 0.805143 0.466188 0.059 Uiso 1 1 calc R U . . .
C232 C 0.1980(3) 0.83237(17) 0.47903(14) 0.0483(11) Uani 1 1 d . . . . .
C233 C 0.1471(3) 0.85809(18) 0.48747(14) 0.0467(11) Uani 1 1 d . . . . .
C234 C 0.1665(3) 0.90269(18) 0.50846(14) 0.0490(11) Uani 1 1 d . . . . .
H234 H 0.132469 0.920372 0.514432 0.059 Uiso 1 1 calc R U . . .
C235 C 0.2340(3) 0.92272(17) 0.52120(14) 0.0468(11) Uani 1 1 d . . . . .
C236 C 0.2824(3) 0.89439(17) 0.51363(14) 0.0470(11) Uani 1 1 d . . . . .
H236 H 0.328721 0.906407 0.523034 0.056 Uiso 1 1 calc R U . . .
C237 C 0.2653(3) 0.84908(17) 0.49275(14) 0.0453(11) Uani 1 1 d . . . . .
C238 C 0.2527(3) 0.97419(18) 0.54051(16) 0.0525(12) Uani 1 1 d . . . . .
C239 C 0.3282(3) 0.98848(19) 0.55247(18) 0.0606(14) Uani 1 1 d . . . . .
H39A H 0.349809 0.984847 0.530422 0.091 Uiso 1 1 calc R U . . .
H39B H 0.345506 0.968235 0.570341 0.091 Uiso 1 1 calc R U . . .
H39C H 0.338258 1.021623 0.564415 0.091 Uiso 1 1 calc R U . . .
C240 C 0.2182(4) 0.9822(2) 0.57415(19) 0.0726(17) Uani 1 1 d . . . . .
H40D H 0.170005 0.969379 0.566796 0.109 Uiso 1 1 calc R U . . .
H40E H 0.223580 1.016232 0.583060 0.109 Uiso 1 1 calc R U . . .
H40F H 0.238648 0.966133 0.594275 0.109 Uiso 1 1 calc R U . . .
C241 C 0.2280(3) 1.0056(2) 0.51138(19) 0.0671(16) Uani 1 1 d . . . . .
H41G H 0.249873 1.000358 0.489569 0.101 Uiso 1 1 calc R U . . .
H41H H 0.239491 1.038981 0.522644 0.101 Uiso 1 1 calc R U . . .
H41I H 0.178945 0.997404 0.503435 0.101 Uiso 1 1 calc R U . . .
C242 C 0.3208(3) 0.82021(17) 0.48622(16) 0.0486(11) Uani 1 1 d . . . . .
H42G H 0.302281 0.793528 0.465791 0.058 Uiso 1 1 calc R U . . .
H42H H 0.335941 0.806706 0.509257 0.058 Uiso 1 1 calc R U . . .
C243 C 0.3765(3) 0.86210(18) 0.43954(15) 0.0495(12) Uani 1 1 d . . . . .
C244 C 0.3813(3) 0.84959(17) 0.47586(15) 0.0478(11) Uani 1 1 d . . . . .
C245 C 0.4398(3) 0.86615(17) 0.50197(15) 0.0488(11) Uani 1 1 d . . . . .
H245 H 0.443078 0.857472 0.526410 0.059 Uiso 1 1 calc R U . . .
C246 C 0.4945(3) 0.89544(18) 0.49333(15) 0.0510(12) Uani 1 1 d . . . . .
C247 C 0.4870(3) 0.90750(19) 0.45764(16) 0.0529(12) Uani 1 1 d . . . . .
H247 H 0.523040 0.927779 0.451378 0.064 Uiso 1 1 calc R U . . .
C248 C 0.4295(3) 0.89148(17) 0.43033(16) 0.0512(12) Uani 1 1 d . . . . .
C249 C 0.5587(3) 0.9162(2) 0.52283(17) 0.0583(13) Uani 1 1 d . . . . .
C250 C 0.6209(3) 0.9058(3) 0.5069(2) 0.0792(19) Uani 1 1 d . . . . .
H50A H 0.620104 0.917857 0.482925 0.119 Uiso 1 1 calc R U . . .
H50B H 0.620870 0.871514 0.503076 0.119 Uiso 1 1 calc R U . . .
H50C H 0.661718 0.921339 0.524612 0.119 Uiso 1 1 calc R U . . .
C251 C 0.5595(4) 0.8959(3) 0.5593(2) 0.081(2) Uani 1 1 d . . . . .
H51G H 0.562532 0.862079 0.554853 0.121 Uiso 1 1 calc R U . . .
H51H H 0.517854 0.900139 0.568643 0.121 Uiso 1 1 calc R U . . .
H51I H 0.598478 0.912409 0.577857 0.121 Uiso 1 1 calc R U . . .
C252 C 0.5624(4) 0.9701(2) 0.5313(2) 0.0754(18) Uani 1 1 d . . . . .
H52M H 0.559524 0.983544 0.507789 0.113 Uiso 1 1 calc R U . . .
H52N H 0.605270 0.983770 0.547916 0.113 Uiso 1 1 calc R U . . .
H52O H 0.524829 0.977280 0.543546 0.113 Uiso 1 1 calc R U . . .
C253 C 0.4246(3) 0.9064(2) 0.39165(16) 0.0596(14) Uani 1 1 d . . . . .
H53M H 0.444502 0.940241 0.394401 0.071 Uiso 1 1 calc R U . . .
H53N H 0.376291 0.903454 0.380167 0.071 Uiso 1 1 calc R U . . .
C254 C 0.4304(3) 0.8323(2) 0.34752(17) 0.0625(14) Uani 1 1 d . . . . .
C255 C 0.4600(3) 0.8775(2) 0.36500(16) 0.0620(14) Uani 1 1 d . . . . .
C256 C 0.5235(4) 0.8941(3) 0.3589(2) 0.0767(18) Uani 1 1 d . . . . .
H256 H 0.545017 0.924714 0.371025 0.092 Uiso 1 1 calc R U . . .
C257 C 0.5575(4) 0.8677(3) 0.3356(2) 0.081(2) Uani 1 1 d . . . . .
C258 C 0.5245(4) 0.8237(3) 0.3187(2) 0.086(2) Uani 1 1 d . . . . .
H258 H 0.546657 0.805295 0.302639 0.103 Uiso 1 1 calc R U . . .
C259 C 0.4609(3) 0.8047(2) 0.32349(18) 0.0681(16) Uani 1 1 d . . . . .
C260 C 0.6282(4) 0.8863(3) 0.3284(3) 0.098(3) Uani 1 1 d . . . . .
C261 C 0.6235(6) 0.8870(6) 0.2869(4) 0.168(6) Uani 1 1 d . . . . .
H61A H 0.605038 0.855234 0.273351 0.252 Uiso 1 1 calc R U . . .
H61B H 0.668566 0.896740 0.281597 0.252 Uiso 1 1 calc R U . . .
H61C H 0.593805 0.909432 0.278883 0.252 Uiso 1 1 calc R U . . .
C262 C 0.6780(7) 0.8514(7) 0.3372(5) 0.203(8) Uani 1 1 d . . . . .
H62D H 0.702955 0.860559 0.363020 0.305 Uiso 1 1 calc R U . . .
H62E H 0.709864 0.852188 0.319782 0.305 Uiso 1 1 calc R U . . .
H62F H 0.652970 0.819274 0.334507 0.305 Uiso 1 1 calc R U . . .
C263 C 0.6553(8) 0.9343(6) 0.3472(6) 0.256(13) Uani 1 1 d . . . . .
H63J H 0.650671 0.936724 0.373616 0.384 Uiso 1 1 calc R U . . .
H63K H 0.630230 0.956799 0.335030 0.384 Uiso 1 1 calc R U . . .
H63L H 0.703064 0.941519 0.345517 0.384 Uiso 1 1 calc R U . . .
C264 C 0.4295(3) 0.7557(2) 0.3040(2) 0.0723(17) Uani 1 1 d . . . . .
H64J H 0.388096 0.745718 0.313874 0.087 Uiso 1 1 calc R U . . .
H64K H 0.461324 0.733395 0.310202 0.087 Uiso 1 1 calc R U . . .
C265 C 0.1229(4) 0.4763(2) 0.3639(2) 0.0734(18) Uani 1 1 d . . . . .
C266 C 0.0946(4) 0.4671(2) 0.3953(2) 0.0762(18) Uani 1 1 d . . . . .
C267 C 0.0611(4) 0.4216(3) 0.3963(2) 0.087(2) Uani 1 1 d . . . . .
H267 H 0.041316 0.416132 0.417498 0.105 Uiso 1 1 calc R U . . .
C268 C 0.0557(5) 0.3847(3) 0.3680(3) 0.093(2) Uani 1 1 d . . . . .
C269 C 0.0885(5) 0.3944(3) 0.3375(3) 0.097(3) Uani 1 1 d . . . . .
H269 H 0.088925 0.368889 0.318463 0.116 Uiso 1 1 calc R U . . .
C270 C 0.1206(4) 0.4402(2) 0.3341(2) 0.081(2) Uani 1 1 d . . . . .
C271 C 0.0193(5) 0.3337(3) 0.3692(2) 0.094(2) Uani 1 1 d . . . . .
C272 C -0.0230(5) 0.3343(3) 0.3990(3) 0.104(3) Uani 1 1 d . . . . .
H72A H -0.056741 0.355111 0.393891 0.157 Uiso 1 1 calc R U . . .
H72B H 0.005825 0.345963 0.423469 0.157 Uiso 1 1 calc R U . . .
H72C H -0.045842 0.302081 0.399049 0.157 Uiso 1 1 calc R U . . .
C273 C 0.0760(6) 0.3044(3) 0.3774(3) 0.126(4) Uani 1 1 d . . . . .
H73D H 0.098917 0.301120 0.355836 0.190 Uiso 1 1 calc R U . . .
H73E H 0.056961 0.272976 0.381918 0.190 Uiso 1 1 calc R U . . .
H73F H 0.108407 0.320404 0.399652 0.190 Uiso 1 1 calc R U . . .
C274 C -0.0252(6) 0.3149(3) 0.3308(3) 0.121(3) Uani 1 1 d . . . . .
H74G H 0.003175 0.312861 0.311609 0.181 Uiso 1 1 calc R U . . .
H74H H -0.057501 0.336561 0.324840 0.181 Uiso 1 1 calc R U . . .
H74I H -0.049780 0.283443 0.331417 0.181 Uiso 1 1 calc R U . . .
C275 C 0.1413(4) 0.4506(3) 0.2973(3) 0.094(2) Uani 1 1 d . . . . .
H75G H 0.173930 0.480312 0.301689 0.112 Uiso 1 1 calc R U . . .
H75H H 0.163132 0.424513 0.286869 0.112 Uiso 1 1 calc R U . . .
C276 C 0.0527(3) 0.4979(2) 0.27123(18) 0.0662(16) Uani 1 1 d . . . . .
C277 C 0.0790(4) 0.4552(2) 0.2703(2) 0.0730(17) Uani 1 1 d . . . . .
C278 C 0.0413(5) 0.4162(2) 0.2461(2) 0.083(2) Uani 1 1 d . . . . .
H278 H 0.059151 0.387315 0.244832 0.099 Uiso 1 1 calc R U . . .
C279 C -0.0201(5) 0.4168(2) 0.2240(2) 0.082(2) Uani 1 1 d . . . . .
C280 C -0.0441(4) 0.4605(2) 0.22622(18) 0.0731(18) Uani 1 1 d . . . . .
H280 H -0.086381 0.462315 0.211391 0.088 Uiso 1 1 calc R U . . .
C281 C -0.0080(4) 0.5014(2) 0.24942(17) 0.0650(15) Uani 1 1 d . . . . .
C282 C -0.0583(6) 0.3720(3) 0.1987(3) 0.110(3) Uani 1 1 d . . . . .
C283 C -0.0728(6) 0.3333(3) 0.2223(3) 0.123(4) Uani 1 1 d . . . . .
H83A H -0.030185 0.327305 0.236447 0.185 Uiso 1 1 calc R U . . .
H83B H -0.095736 0.304215 0.205866 0.185 Uiso 1 1 calc R U . . .
H83C H -0.101664 0.343287 0.239772 0.185 Uiso 1 1 calc R U . . .
C284 C -0.0101(8) 0.3559(3) 0.1707(3) 0.163(6) Uani 1 1 d . . . . .
H84G H 0.030929 0.347909 0.185105 0.244 Uiso 1 1 calc R U . . .
H84H H 0.002197 0.381815 0.156788 0.244 Uiso 1 1 calc R U . . .
H84I H -0.033723 0.328063 0.152995 0.244 Uiso 1 1 calc R U . . .
C285 C -0.1240(7) 0.3812(3) 0.1756(3) 0.152(5) Uani 1 1 d . . . . .
H85M H -0.145188 0.352491 0.158200 0.228 Uiso 1 1 calc R U . . .
H85N H -0.114007 0.407193 0.161376 0.228 Uiso 1 1 calc R U . . .
H85O H -0.154706 0.389726 0.192448 0.228 Uiso 1 1 calc R U . . .
C286 C -0.0348(3) 0.5480(2) 0.24883(18) 0.0670(16) Uani 1 1 d . . . . .
H86M H -0.007435 0.570940 0.269968 0.080 Uiso 1 1 calc R U . . .
H86N H -0.027192 0.560073 0.225371 0.080 Uiso 1 1 calc R U . . .
C287 C -0.1283(3) 0.55062(19) 0.28583(18) 0.0604(14) Uani 1 1 d . . . . .
C288 C -0.1083(4) 0.5477(2) 0.25132(18) 0.0682(16) Uani 1 1 d . . . . .
C289 C -0.1552(4) 0.5478(2) 0.21971(19) 0.0722(17) Uani 1 1 d . . . . .
H289 H -0.140882 0.546644 0.196164 0.087 Uiso 1 1 calc R U . . .
C290 C -0.2232(4) 0.5494(2) 0.2209(2) 0.0779(19) Uani 1 1 d . . . . .
C291 C -0.2410(4) 0.5514(2) 0.2563(2) 0.0750(18) Uani 1 1 d . . . . .
H291 H -0.286950 0.552248 0.257901 0.090 Uiso 1 1 calc R U . . .
C292 C -0.1956(3) 0.5521(2) 0.28917(18) 0.0686(16) Uani 1 1 d . . . . .
C293 C -0.2744(5) 0.5511(3) 0.1858(2) 0.104(2) Uani 1 1 d D U . . .
C294 C -0.2590(16) 0.5996(8) 0.1714(9) 0.137(8) Uani 0.54(4) 1 d D U P H 1
H94A H -0.211387 0.605518 0.169040 0.206 Uiso 0.54(4) 1 calc R U P H 1
H94B H -0.287533 0.598790 0.146856 0.206 Uiso 0.54(4) 1 calc R U P H 1
H94C H -0.268440 0.625031 0.189262 0.206 Uiso 0.54(4) 1 calc R U P H 1
C295 C -0.3470(9) 0.5407(10) 0.1898(9) 0.096(6) Uani 0.54(4) 1 d D U P H 1
H95D H -0.376205 0.542568 0.165970 0.144 Uiso 0.54(4) 1 calc R U P H 1
H95E H -0.356372 0.508833 0.196423 0.144 Uiso 0.54(4) 1 calc R U P H 1
H95F H -0.355943 0.563983 0.209537 0.144 Uiso 0.54(4) 1 calc R U P H 1
C296 C -0.2628(10) 0.5108(8) 0.1540(5) 0.101(5) Uani 0.54(4) 1 d D U P H 1
H96G H -0.215755 0.516291 0.150521 0.151 Uiso 0.54(4) 1 calc R U P H 1
H96H H -0.272648 0.479643 0.161864 0.151 Uiso 0.54(4) 1 calc R U P H 1
H96I H -0.292855 0.511939 0.130373 0.151 Uiso 0.54(4) 1 calc R U P H 1
C94X C -0.2848(16) 0.6047(5) 0.1894(9) 0.118(7) Uani 0.46(4) 1 d D U P H 2
H94D H -0.317452 0.609388 0.167719 0.177 Uiso 0.46(4) 1 calc R U P H 2
H94E H -0.301917 0.613217 0.212476 0.177 Uiso 0.46(4) 1 calc R U P H 2
H94F H -0.241648 0.624901 0.190192 0.177 Uiso 0.46(4) 1 calc R U P H 2
C95X C -0.3426(10) 0.5239(9) 0.1891(11) 0.085(6) Uani 0.46(4) 1 d D U P H 2
H95G H -0.375867 0.524791 0.166647 0.128 Uiso 0.46(4) 1 calc R U P H 2
H95H H -0.337956 0.490930 0.191629 0.128 Uiso 0.46(4) 1 calc R U P H 2
H95I H -0.357626 0.538592 0.211309 0.128 Uiso 0.46(4) 1 calc R U P H 2
C96X C -0.2532(16) 0.5326(14) 0.1488(6) 0.126(7) Uani 0.46(4) 1 d D U P H 2
H96J H -0.288487 0.534790 0.127622 0.190 Uiso 0.46(4) 1 calc R U P H 2
H96K H -0.210838 0.551703 0.146484 0.190 Uiso 0.46(4) 1 calc R U P H 2
H96L H -0.246696 0.499452 0.148824 0.190 Uiso 0.46(4) 1 calc R U P H 2
C297 C -0.2192(3) 0.5561(2) 0.32596(19) 0.0682(16) Uani 1 1 d . . . . .
H97G H -0.187527 0.543703 0.344569 0.082 Uiso 1 1 calc R U . . .
H97H H -0.264192 0.536567 0.322967 0.082 Uiso 1 1 calc R U . . .
C298 C -0.1664(3) 0.6382(2) 0.35831(16) 0.0553(13) Uani 1 1 d . . . . .
C299 C -0.2235(3) 0.6069(2) 0.34024(18) 0.0656(15) Uani 1 1 d . . . . .
C300 C -0.2845(4) 0.6239(3) 0.3344(2) 0.093(2) Uani 1 1 d . . . . .
H300 H -0.324635 0.603081 0.322732 0.111 Uiso 1 1 calc R U . . .
C301 C -0.2870(5) 0.6718(4) 0.3457(3) 0.116(4) Uani 1 1 d . . . . .
C302 C -0.2276(4) 0.7017(3) 0.3619(2) 0.102(3) Uani 1 1 d . . . . .
H302 H -0.229632 0.734223 0.369070 0.122 Uiso 1 1 calc R U . . .
C303 C -0.1648(3) 0.6865(2) 0.36807(17) 0.0660(15) Uani 1 1 d . . . . .
C304 C -0.3576(6) 0.6865(4) 0.3405(4) 0.173(7) Uani 1 1 d D . . . .
C305 C -0.3736(9) 0.6954(7) 0.3000(4) 0.241(12) Uani 1 1 d D . . . .
H05A H -0.373053 0.666310 0.283139 0.361 Uiso 1 1 calc R U . . .
H05B H -0.418423 0.704831 0.295162 0.361 Uiso 1 1 calc R U . . .
H05C H -0.339730 0.720675 0.295727 0.361 Uiso 1 1 calc R U . . .
C306 C -0.3592(7) 0.7328(5) 0.3655(4) 0.210(9) Uani 1 1 d D . . . .
H06D H -0.340434 0.730449 0.391628 0.316 Uiso 1 1 calc R U . . .
H06E H -0.405877 0.738709 0.363756 0.316 Uiso 1 1 calc R U . . .
H06F H -0.332162 0.759031 0.357280 0.316 Uiso 1 1 calc R U . . .
C307 C -0.4136(7) 0.6490(7) 0.3489(6) 0.250(12) Uani 1 1 d D . . . .
H07G H -0.420779 0.620705 0.329994 0.375 Uiso 1 1 calc R U . . .
H07H H -0.455641 0.662277 0.348118 0.375 Uiso 1 1 calc R U . . .
H07I H -0.399558 0.640423 0.373847 0.375 Uiso 1 1 calc R U . . .
C308 C -0.1006(3) 0.7204(2) 0.38491(17) 0.0622(14) Uani 1 1 d . . . . .
H08G H -0.061939 0.702730 0.385132 0.075 Uiso 1 1 calc R U . . .
H08H H -0.094558 0.745001 0.368497 0.075 Uiso 1 1 calc R U . . .
C309 C -0.0733(3) 0.72548(18) 0.45548(17) 0.0530(12) Uani 1 1 d . . . . .
C310 C -0.0985(3) 0.7444(2) 0.42408(18) 0.0584(13) Uani 1 1 d . . . . .
C311 C -0.1230(3) 0.7872(2) 0.42975(18) 0.0619(14) Uani 1 1 d . . . . .
H311 H -0.138444 0.801600 0.408526 0.074 Uiso 1 1 calc R U . . .
C312 C -0.1256(3) 0.8098(2) 0.46534(18) 0.0626(14) Uani 1 1 d . . . . .
C313 C -0.1024(3) 0.7884(2) 0.49576(18) 0.0600(14) Uani 1 1 d . . . . .
H313 H -0.105606 0.802609 0.520146 0.072 Uiso 1 1 calc R U . . .
C314 C -0.0744(3) 0.74674(19) 0.49205(17) 0.0557(13) Uani 1 1 d . . . . .
C315 C -0.1562(3) 0.8562(2) 0.4711(2) 0.0722(17) Uani 1 1 d . . . . .
C316 C -0.1084(4) 0.8918(2) 0.5012(2) 0.084(2) Uani 1 1 d . . . . .
H16A H -0.063660 0.896587 0.494259 0.126 Uiso 1 1 calc R U . . .
H16B H -0.104977 0.879712 0.525268 0.126 Uiso 1 1 calc R U . . .
H16C H -0.125743 0.921963 0.503329 0.126 Uiso 1 1 calc R U . . .
C317 C -0.2233(4) 0.8447(3) 0.4829(3) 0.110(3) Uani 1 1 d . . . . .
H17D H -0.217288 0.829596 0.505647 0.165 Uiso 1 1 calc R U . . .
H17E H -0.254375 0.823058 0.462750 0.165 Uiso 1 1 calc R U . . .
H17F H -0.242109 0.873942 0.488048 0.165 Uiso 1 1 calc R U . . .
C318 C -0.1642(4) 0.8784(3) 0.4354(2) 0.092(2) Uani 1 1 d . . . . .
H18J H -0.122785 0.878686 0.424923 0.138 Uiso 1 1 calc R U . . .
H18K H -0.172930 0.910923 0.440977 0.138 Uiso 1 1 calc R U . . .
H18L H -0.202210 0.859870 0.417103 0.138 Uiso 1 1 calc R U . . .
C319 C -0.0469(3) 0.7266(2) 0.52678(17) 0.0602(14) Uani 1 1 d . . . . .
H19P H -0.075971 0.731591 0.545702 0.072 Uiso 1 1 calc R U . . .
H19Q H -0.048437 0.692024 0.520210 0.072 Uiso 1 1 calc R U . . .
C320 C 0.0798(3) 0.73269(18) 0.53076(15) 0.0542(13) Uani 1 1 d . . . . .
C321 C 0.0244(3) 0.74905(19) 0.54350(16) 0.0546(13) Uani 1 1 d . . . . .
C322 C 0.0382(3) 0.7867(2) 0.57254(16) 0.0613(14) Uani 1 1 d . . . . .
H322 H 0.001377 0.798016 0.581763 0.074 Uiso 1 1 calc R U . . .
C323 C 0.1036(3) 0.8089(2) 0.58898(17) 0.0611(14) Uani 1 1 d . . . . .
C324 C 0.1561(3) 0.7921(2) 0.57404(17) 0.0616(14) Uani 1 1 d . . . . .
H324 H 0.201010 0.807388 0.583873 0.074 Uiso 1 1 calc R U . . .
C325 C 0.1459(3) 0.75411(19) 0.54544(16) 0.0563(13) Uani 1 1 d . . . . .
C326 C 0.1148(4) 0.8490(2) 0.62170(19) 0.0719(17) Uani 1 1 d . . . . .
C327 C 0.1897(4) 0.8704(3) 0.6338(2) 0.094(2) Uani 1 1 d . . . . .
H27A H 0.194540 0.897556 0.653498 0.141 Uiso 1 1 calc R U . . .
H27B H 0.207171 0.880747 0.612177 0.141 Uiso 1 1 calc R U . . .
H27C H 0.215104 0.846412 0.643434 0.141 Uiso 1 1 calc R U . . .
C328 C 0.0903(6) 0.8299(3) 0.6550(2) 0.110(3) Uani 1 1 d . . . . .
H28D H 0.098175 0.855452 0.676294 0.165 Uiso 1 1 calc R U . . .
H28E H 0.114964 0.804341 0.661977 0.165 Uiso 1 1 calc R U . . .
H28F H 0.041890 0.817653 0.648161 0.165 Uiso 1 1 calc R U . . .
C329 C 0.0761(5) 0.8887(3) 0.6099(3) 0.100(3) Uani 1 1 d . . . . .
H29G H 0.079992 0.913255 0.631521 0.149 Uiso 1 1 calc R U . . .
H29H H 0.028440 0.875623 0.600587 0.149 Uiso 1 1 calc R U . . .
H29I H 0.095217 0.902561 0.589959 0.149 Uiso 1 1 calc R U . . .
C330 C 0.2039(3) 0.73794(19) 0.52934(17) 0.0581(13) Uani 1 1 d . . . . .
H30J H 0.241422 0.764880 0.533802 0.070 Uiso 1 1 calc R U . . .
H30K H 0.189471 0.729141 0.501848 0.070 Uiso 1 1 calc R U . . .
C331 C 0.2575(3) 0.66368(19) 0.52147(17) 0.0564(13) Uani 1 1 d . . . . .
C332 C 0.2305(3) 0.6959(2) 0.54541(18) 0.0601(14) Uani 1 1 d . . . . .
C333 C 0.2339(3) 0.6900(2) 0.58214(18) 0.0640(15) Uani 1 1 d . . . . .
H333 H 0.215746 0.711652 0.597926 0.077 Uiso 1 1 calc R U . . .
C334 C 0.2625(3) 0.6539(2) 0.59780(18) 0.0694(16) Uani 1 1 d . . . . .
C335 C 0.2890(3) 0.6228(2) 0.5737(2) 0.0729(17) Uani 1 1 d . . . . .
H335 H 0.309075 0.597819 0.583425 0.088 Uiso 1 1 calc R U . . .
C336 C 0.2870(3) 0.6269(2) 0.53603(18) 0.0643(15) Uani 1 1 d . . . . .
C337 C 0.2673(4) 0.6499(3) 0.6393(2) 0.089(2) Uani 1 1 d . . . . .
C338 C 0.2856(12) 0.6058(6) 0.6498(4) 0.237(11) Uani 1 1 d . . . . .
H38A H 0.325405 0.599009 0.639436 0.355 Uiso 1 1 calc R U . . .
H38B H 0.247926 0.580019 0.639841 0.355 Uiso 1 1 calc R U . . .
H38C H 0.295877 0.608396 0.677205 0.355 Uiso 1 1 calc R U . . .
C339 C 0.2080(4) 0.6622(3) 0.6545(2) 0.094(2) Uani 1 1 d . . . . .
H39D H 0.197586 0.692392 0.647106 0.141 Uiso 1 1 calc R U . . .
H39E H 0.217858 0.665106 0.681941 0.141 Uiso 1 1 calc R U . . .
H39F H 0.169241 0.637287 0.644591 0.141 Uiso 1 1 calc R U . . .
C340 C 0.3255(6) 0.6904(8) 0.6609(3) 0.215(10) Uani 1 1 d . . . . .
H40G H 0.326640 0.717744 0.647275 0.322 Uiso 1 1 calc R U . . .
H40H H 0.368864 0.678725 0.662550 0.322 Uiso 1 1 calc R U . . .
H40I H 0.317154 0.699856 0.686175 0.322 Uiso 1 1 calc R U . . .
C341 C 0.3153(3) 0.5910(2) 0.51062(19) 0.0682(16) Uani 1 1 d . . . . .
H41J H 0.325847 0.604982 0.488411 0.082 Uiso 1 1 calc R U . . .
H41K H 0.357622 0.583316 0.524497 0.082 Uiso 1 1 calc R U . . .
C342 C 0.2122(3) 0.5448(2) 0.46807(17) 0.0593(14) Uani 1 1 d . . . . .
C343 C 0.2647(3) 0.5463(2) 0.49807(18) 0.0635(15) Uani 1 1 d . . . . .
C344 C 0.2666(3) 0.5076(2) 0.51713(19) 0.0651(15) Uani 1 1 d . . . . .
H344 H 0.302981 0.508379 0.537305 0.078 Uiso 1 1 calc R U . . .
C345 C 0.2176(3) 0.4678(2) 0.50787(18) 0.0649(15) Uani 1 1 d . . . . .
C346 C 0.1642(3) 0.4686(2) 0.47906(18) 0.0653(15) Uani 1 1 d . . . . .
H346 H 0.128695 0.442387 0.473156 0.078 Uiso 1 1 calc R U . . .
C347 C 0.1602(3) 0.5061(2) 0.45835(18) 0.0610(14) Uani 1 1 d . . . . .
C348 C 0.2218(3) 0.4259(3) 0.5302(2) 0.0756(18) Uani 1 1 d . . . . .
C349 C 0.1679(4) 0.3837(3) 0.5133(3) 0.098(3) Uani 1 1 d . . . . .
H49A H 0.173352 0.372708 0.487641 0.147 Uiso 1 1 calc R U . . .
H49B H 0.123176 0.393092 0.512731 0.147 Uiso 1 1 calc R U . . .
H49C H 0.172352 0.358163 0.528498 0.147 Uiso 1 1 calc R U . . .
C350 C 0.2167(5) 0.4417(4) 0.5709(3) 0.106(3) Uani 1 1 d . . . . .
H50D H 0.255188 0.466165 0.582508 0.159 Uiso 1 1 calc R U . . .
H50E H 0.216909 0.414526 0.584622 0.159 Uiso 1 1 calc R U . . .
H50F H 0.174614 0.454658 0.571672 0.159 Uiso 1 1 calc R U . . .
C351 C 0.2904(4) 0.4093(3) 0.5287(3) 0.095(3) Uani 1 1 d . . . . .
H51J H 0.292562 0.397523 0.502648 0.143 Uiso 1 1 calc R U . . .
H51K H 0.295338 0.383890 0.544017 0.143 Uiso 1 1 calc R U . . .
H51L H 0.326804 0.435967 0.538402 0.143 Uiso 1 1 calc R U . . .
C352 C 0.0994(3) 0.5055(2) 0.42796(18) 0.0675(16) Uani 1 1 d . . . . .
H52P H 0.057887 0.500691 0.438766 0.081 Uiso 1 1 calc R U . . .
H52Q H 0.102330 0.536587 0.418872 0.081 Uiso 1 1 calc R U . . .
Na1 Na 0.6739(5) 0.3940(4) 0.2330(2) 0.256(4) Uani 1 1 d . . . . .
Na2 Na 0.3276(5) 0.5886(5) 0.3681(3) 0.167(5) Uani 0.518(13) 1 d . U P I 1
Na3 Na 0.2451(7) 0.6781(4) 0.3650(4) 0.075(5) Uani 0.192(9) 1 d . U P I 2
Na4 Na 0.3254(9) 0.6675(4) 0.3457(4) 0.123(6) Uani 0.285(11) 1 d . U P I 3
N1 N 0.2662(5) 1.0070(4) 0.4036(3) 0.155(4) Uani 1 1 d D U . . .
C353 C 0.2432(4) 0.9679(3) 0.4074(2) 0.094(2) Uani 1 1 d D U . . .
C354 C 0.2095(3) 0.9244(2) 0.41410(19) 0.0732(16) Uani 1 1 d D U . . .
H54I H 0.197430 0.902192 0.390618 0.110 Uiso 1 1 calc R U . . .
H54J H 0.168406 0.929715 0.423682 0.110 Uiso 1 1 calc R U . . .
H54K H 0.239223 0.911087 0.432637 0.110 Uiso 1 1 calc R U . . .
N2 N 0.2952(5) 0.9319(3) 0.3260(3) 0.134(3) Uani 1 1 d D U . . .
C355 C 0.3068(6) 0.9728(3) 0.3231(3) 0.118(3) Uani 1 1 d D U . . .
C356 C 0.3248(7) 1.0200(3) 0.3181(3) 0.133(4) Uani 1 1 d D U . . .
H56A H 0.348579 1.038538 0.341979 0.200 Uiso 1 1 calc R U . . .
H56B H 0.284031 1.033222 0.309256 0.200 Uiso 1 1 calc R U . . .
H56C H 0.354415 1.021386 0.299448 0.200 Uiso 1 1 calc R U . . .
N3 N 0.1025(5) 0.7954(4) 0.1621(3) 0.135(3) Uani 1 1 d D U . . .
C357 C 0.0765(5) 0.7874(3) 0.1880(3) 0.103(2) Uani 1 1 d D U . . .
C358 C 0.0455(5) 0.7769(3) 0.2187(2) 0.093(2) Uani 1 1 d D U . . .
H58A H 0.034470 0.742501 0.217379 0.140 Uiso 1 1 calc R U . . .
H58B H 0.004010 0.790992 0.217677 0.140 Uiso 1 1 calc R U . . .
H58C H 0.076489 0.790032 0.242268 0.140 Uiso 1 1 calc R U . . .
N4 N -0.0973(7) 0.4641(4) 0.4123(3) 0.166(4) Uani 1 1 d D U . . .
C359 C -0.1034(5) 0.4417(3) 0.4374(3) 0.118(3) Uani 1 1 d D U . . .
C360 C -0.1106(4) 0.4142(3) 0.4656(2) 0.0822(18) Uani 1 1 d D U . . .
H60A H -0.151161 0.419704 0.475621 0.123 Uiso 1 1 calc R U . . .
H60B H -0.070924 0.422788 0.485696 0.123 Uiso 1 1 calc R U . . .
H60C H -0.114813 0.380632 0.455309 0.123 Uiso 1 1 calc R U . . .
N5 N 0.8064(6) 0.4122(7) 0.2669(4) 0.232(6) Uani 1 1 d D U . . .
C361 C 0.8581(7) 0.4244(7) 0.2904(5) 0.196(6) Uani 1 1 d D U . . .
C362 C 0.9237(5) 0.4383(4) 0.3161(3) 0.118(3) Uani 1 1 d D U . . .
H62G H 0.952794 0.414495 0.311547 0.177 Uiso 1 1 calc R U . . .
H62H H 0.916602 0.440447 0.342125 0.177 Uiso 1 1 calc R U . . .
H62I H 0.945222 0.469142 0.311711 0.177 Uiso 1 1 calc R U . . .
N6 N -0.1589(4) 0.7112(3) -0.0032(2) 0.110(2) Uani 1 1 d D U . . .
C363 C -0.1149(12) 0.7475(6) 0.0136(6) 0.129(6) Uani 0.544(18) 1 d D U P J 1
C364 C -0.0890(13) 0.7900(7) 0.0351(5) 0.149(8) Uani 0.544(18) 1 d D U P J 1
H64L H -0.040355 0.796860 0.035364 0.224 Uiso 0.544(18) 1 calc R U P J 1
H64M H -0.111135 0.814998 0.024672 0.224 Uiso 0.544(18) 1 calc R U P J 1
H64N H -0.096768 0.788887 0.060780 0.224 Uiso 0.544(18) 1 calc R U P J 1
C63Y C -0.0962(8) 0.7214(11) 0.0106(8) 0.133(6) Uani 0.456(18) 1 d D U P J 2
C64Y C -0.0371(9) 0.7518(9) 0.0240(5) 0.119(7) Uani 0.456(18) 1 d D U P J 2
H64O H -0.000955 0.733663 0.031517 0.178 Uiso 0.456(18) 1 calc R U P J 2
H64P H -0.025502 0.770045 0.004315 0.178 Uiso 0.456(18) 1 calc R U P J 2
H64Q H -0.042550 0.773548 0.045717 0.178 Uiso 0.456(18) 1 calc R U P J 2
N7 N 0.3481(7) 0.9624(4) 0.2411(3) 0.174(5) Uani 1 1 d D U . . .
C365 C 0.3572(11) 0.9223(4) 0.2452(4) 0.193(6) Uani 1 1 d D U . . .
C366 C 0.3630(13) 0.8744(4) 0.2517(4) 0.244(9) Uani 1 1 d D U . . .
H66C H 0.388309 0.860038 0.233831 0.365 Uiso 1 1 calc R U . . .
H66D H 0.317853 0.855803 0.248249 0.365 Uiso 1 1 calc R U . . .
H66E H 0.386855 0.874759 0.277340 0.365 Uiso 1 1 calc R U . . .
N8 N 0.1748(6) 0.5006(4) 0.2021(3) 0.071(2) Uani 0.5 1 d D U P . .
C367 C 0.1933(9) 0.5394(5) 0.2242(5) 0.057(4) Uani 0.298(9) 1 d D U P K 1
C368 C 0.2177(8) 0.5811(4) 0.2495(4) 0.044(3) Uani 0.298(9) 1 d D U P K 1
H68A H 0.210316 0.575781 0.274622 0.066 Uiso 0.298(9) 1 calc R U P K 1
H68B H 0.193614 0.606532 0.241558 0.066 Uiso 0.298(9) 1 calc R U P K 1
H68C H 0.266049 0.590064 0.250010 0.066 Uiso 0.298(9) 1 calc R U P K 1
C67X C 0.1665(10) 0.4597(5) 0.1973(6) 0.043(4) Uani 0.202(9) 1 d D U P K 2
C68X C 0.1593(11) 0.4107(6) 0.1956(6) 0.044(4) Uani 0.202(9) 1 d D U P K 2
H68D H 0.139988 0.395627 0.169896 0.066 Uiso 0.202(9) 1 calc R U P K 2
H68E H 0.203599 0.401378 0.203256 0.066 Uiso 0.202(9) 1 calc R U P K 2
H68F H 0.129266 0.400548 0.212555 0.066 Uiso 0.202(9) 1 calc R U P K 2
N9 N 0.6341(6) 0.4735(7) 0.2819(5) 0.261(7) Uani 1 1 d D U . . .
C369 C 0.5751(5) 0.4775(7) 0.2706(4) 0.205(6) Uani 1 1 d D U . . .
C370 C 0.5091(4) 0.4560(3) 0.2555(3) 0.106(3) Uani 1 1 d D U . . .
H37A H 0.477811 0.477617 0.261545 0.158 Uiso 1 1 calc R U . . .
H37B H 0.499023 0.426745 0.266055 0.158 Uiso 1 1 calc R U . . .
H37C H 0.504167 0.448555 0.228157 0.158 Uiso 1 1 calc R U . . .
N10 N 0.1607(5) 0.0198(3) 0.0596(3) 0.122(3) Uani 1 1 d D U . . .
C371 C 0.1174(9) -0.0145(6) 0.0601(6) 0.222(7) Uani 1 1 d D U . . .
C372 C 0.0645(11) -0.0401(6) 0.0708(7) 0.260(10) Uani 1 1 d D U . . .
H72D H 0.063849 -0.073903 0.062759 0.390 Uiso 1 1 calc R U . . .
H72E H 0.022222 -0.030717 0.059291 0.390 Uiso 1 1 calc R U . . .
H72F H 0.069415 -0.034094 0.098214 0.390 Uiso 1 1 calc R U . . .
N11 N 0.3089(8) 0.5035(8) 0.3967(5) 0.129(5) Uani 0.5 1 d D U P . .
C373 C 0.2855(10) 0.4646(8) 0.4032(6) 0.117(5) Uani 0.5 1 d D U P I .
C374 C 0.2566(12) 0.4200(9) 0.4086(8) 0.146(7) Uani 0.5 1 d D U P . .
H74J H 0.210070 0.420909 0.412265 0.219 Uiso 0.5 1 calc R U P I .
H74K H 0.282710 0.410667 0.430764 0.219 Uiso 0.5 1 calc R U P . .
H74L H 0.256502 0.396960 0.386486 0.219 Uiso 0.5 1 calc R U P . .
N12 N 0.0376(13) -0.0413(10) -0.0294(7) 0.338(12) Uani 1 1 d D U . . .
C375 C -0.0023(14) -0.0608(10) -0.0118(9) 0.292(10) Uani 1 1 d D U . . .
C376 C -0.0473(10) -0.0828(8) 0.0086(6) 0.235(8) Uani 1 1 d D U . . .
H76F H -0.049982 -0.060814 0.030785 0.353 Uiso 1 1 calc R U . . .
H76G H -0.031111 -0.111275 0.016478 0.353 Uiso 1 1 calc R U . . .
H76H H -0.092119 -0.091658 -0.007263 0.353 Uiso 1 1 calc R U . . .
N13 N -0.1405(9) 0.2312(6) 0.2527(5) 0.120(5) Uani 0.5 1 d D U P . .
C377 C -0.1978(10) 0.2403(7) 0.2514(5) 0.110(5) Uani 0.5 1 d D U P . .
C378 C -0.2629(11) 0.2526(10) 0.2453(5) 0.150(8) Uani 0.5 1 d D U P . .
H78A H -0.284653 0.246740 0.266713 0.226 Uiso 0.5 1 calc R U P . .
H78B H -0.259700 0.286280 0.242638 0.226 Uiso 0.5 1 calc R U P . .
H78C H -0.289685 0.233490 0.222397 0.226 Uiso 0.5 1 calc R U P . .
N14 N -0.1024(12) -0.0970(8) 0.1337(7) 0.163(7) Uani 0.5 1 d D U P . .
C379 C -0.0652(14) -0.1168(11) 0.1149(9) 0.171(8) Uani 0.5 1 d D U P . .
C380 C -0.0048(13) -0.1308(10) 0.1076(8) 0.160(7) Uani 0.5 1 d D U P . .
H80A H -0.014226 -0.154938 0.085252 0.240 Uiso 0.5 1 calc R U P . .
H80B H 0.016866 -0.144060 0.129153 0.240 Uiso 0.5 1 calc R U P . .
H80C H 0.025455 -0.103348 0.103323 0.240 Uiso 0.5 1 calc R U P . .
N15 N 0.4378(4) 0.7948(3) 0.6956(3) 0.120(3) Uani 1 1 d D U . . .
C381 C 0.3773(6) 0.8047(5) 0.6939(5) 0.179(6) Uani 1 1 d D U . . .
C382 C 0.3200(6) 0.8220(6) 0.6999(5) 0.207(7) Uani 1 1 d D U . . .
H82A H 0.282128 0.806924 0.680019 0.310 Uiso 1 1 calc R U . . .
H82B H 0.326663 0.856348 0.699850 0.310 Uiso 1 1 calc R U . . .
H82C H 0.310006 0.815217 0.724283 0.310 Uiso 1 1 calc R U . . .
N16 N 0.0339(6) 0.8283(4) -0.0251(4) 0.171(4) Uani 1 1 d D U . . .
C383 C 0.0822(9) 0.8469(6) -0.0365(6) 0.215(8) Uani 1 1 d D U . . .
C384 C 0.1353(10) 0.8663(6) -0.0530(6) 0.245(9) Uani 1 1 d D U . . .
H84J H 0.130252 0.850337 -0.078753 0.368 Uiso 1 1 calc R U . . .
H84K H 0.178474 0.862024 -0.038430 0.368 Uiso 1 1 calc R U . . .
H84L H 0.134152 0.900233 -0.053206 0.368 Uiso 1 1 calc R U . . .
N17 N 0.1188(9) 0.1739(7) 0.4028(5) 0.250(7) Uani 1 1 d D U . . .
C385 C 0.1596(14) 0.1450(10) 0.4026(9) 0.313(10) Uani 1 1 d D U . . .
C386 C 0.2083(13) 0.1132(9) 0.3987(9) 0.316(12) Uani 1 1 d D U . . .
H86O H 0.211562 0.094819 0.419700 0.474 Uiso 1 1 calc R U . . .
H86P H 0.193756 0.091588 0.375032 0.474 Uiso 1 1 calc R U . . .
H86Q H 0.252472 0.131623 0.398874 0.474 Uiso 1 1 calc R U . . .
N18 N 0.2311(12) 0.7422(9) 0.0604(10) 0.399(14) Uani 1 1 d D U . . .
C387 C 0.1699(12) 0.7400(8) 0.0585(9) 0.337(12) Uani 1 1 d D U . . .
C388 C 0.1098(12) 0.7447(9) 0.0710(9) 0.360(15) Uani 1 1 d D U . . .
H88C H 0.071769 0.733896 0.050176 0.540 Uiso 1 1 calc R U . . .
H88D H 0.105422 0.725405 0.091123 0.540 Uiso 1 1 calc R U . . .
H88E H 0.109937 0.777973 0.080613 0.540 Uiso 1 1 calc R U . . .
N19 N 0.4623(10) 0.7431(7) 0.4079(6) 0.252(6) Uani 1 1 d D U . . .
C389 C 0.5043(9) 0.7778(6) 0.4247(5) 0.171(5) Uani 1 1 d D U . . .
C390 C 0.5713(10) 0.7941(8) 0.4392(6) 0.245(7) Uani 1 1 d D U . . .
H90A H 0.575120 0.820851 0.459169 0.367 Uiso 1 1 calc R U . . .
H90B H 0.594203 0.804400 0.419313 0.367 Uiso 1 1 calc R U . . .
H90C H 0.592268 0.768587 0.449530 0.367 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.758(4) . ?
Ti1 O2 1.815(4) . ?
Ti1 F1 1.905(4) . ?
Ti1 F12 1.980(3) . ?
Ti1 F9 1.991(3) . ?
Ti1 F2 2.079(4) . ?
Ti2 O4 1.775(4) . ?
Ti2 O3 1.787(3) . ?
Ti2 F9 1.924(3) . ?
Ti2 F14 1.953(3) . ?
Ti2 F10 1.986(3) . ?
Ti2 F13 1.990(3) . ?
Ti3 O6 1.771(3) . ?
Ti3 O5 1.796(4) . ?
Ti3 F15 1.932(3) . ?
Ti3 F11 1.950(3) . ?
Ti3 F10 1.994(3) . ?
Ti3 F16 2.035(3) . ?
Ti4 O8 1.791(4) . ?
Ti4 O7 1.815(4) . ?
Ti4 F3 1.890(4) . ?
Ti4 F12 1.989(3) . ?
Ti4 F11 2.019(3) . ?
Ti4 F4 2.065(4) . ?
Ti5 O10 1.796(4) . ?
Ti5 O9 1.803(4) . ?
Ti5 F17 1.962(3) . ?
Ti5 F20 1.986(3) . ?
Ti5 F5 1.989(4) . ?
Ti5 F13 1.995(3) . ?
Ti6 O12 1.767(4) . ?
Ti6 O11 1.789(4) . ?
Ti6 F18 1.949(3) . ?
Ti6 F14 1.981(3) . ?
Ti6 F17 2.004(3) . ?
Ti6 F6 2.020(4) . ?
Ti7 O14 1.776(4) . ?
Ti7 O13 1.806(4) . ?
Ti7 F7 1.886(4) . ?
Ti7 F18 2.000(3) . ?
Ti7 F15 2.003(3) . ?
Ti7 F19 2.035(3) . ?
Ti8 O16 1.788(4) . ?
Ti8 O15 1.837(4) . ?
Ti8 F8 1.860(3) . ?
Ti8 F19 1.965(3) . ?
Ti8 F16 1.982(3) . ?
Ti8 F20 2.014(3) . ?
O1 C1 1.358(6) . ?
O2 C12 1.357(6) . ?
O3 C23 1.365(6) . ?
O4 C34 1.365(7) . ?
O5 C45 1.365(7) . ?
O6 C56 1.360(6) . ?
O7 C67 1.370(7) . ?
O8 C78 1.367(7) . ?
O9 C89 1.370(7) . ?
O10 C100 1.363(6) . ?
O11 C111 1.365(6) . ?
O12 C122 1.373(7) . ?
O13 C133 1.384(7) . ?
O14 C144 1.365(6) . ?
O15 C155 1.379(6) . ?
O16 C166 1.349(7) . ?
F6 Na1 2.696(10) . ?
C1 C2 1.389(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.381(8) . ?
C2 C88 1.527(8) . ?
C3 C4 1.400(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 C7 1.546(8) . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.516(8) . ?
C7 C8 1.520(11) . ?
C7 C10 1.535(10) . ?
C7 C9 1.555(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.511(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.397(8) . ?
C12 C13 1.415(8) . ?
C13 C14 1.393(8) . ?
C14 C15 1.357(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(9) . ?
C15 C18 1.53(2) . ?
C15 C18X 1.57(5) . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C22 1.510(8) . ?
C18 C19 1.496(16) . ?
C18 C21 1.508(19) . ?
C18 C20 1.53(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18X C19X 1.516(18) . ?
C18X C20X 1.52(4) . ?
C18X C21X 1.61(4) . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.505(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.396(7) . ?
C23 C28 1.409(8) . ?
C24 C25 1.410(7) . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(8) . ?
C26 C29 1.537(8) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.518(8) . ?
C29 C30 1.492(11) . ?
C29 C31 1.530(11) . ?
C29 C32 1.540(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.524(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.376(8) . ?
C34 C35 1.401(8) . ?
C35 C36 1.389(9) . ?
C36 C37 1.398(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(9) . ?
C37 C40 1.530(10) . ?
C38 C39 1.395(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.523(8) . ?
C40 C42 1.514(15) . ?
C40 C43 1.518(15) . ?
C40 C41 1.543(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.517(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.389(8) . ?
C45 C50 1.407(8) . ?
C46 C47 1.384(8) . ?
C47 C48 1.396(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(9) . ?
C48 C51 1.548(10) . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
C50 C55 1.512(8) . ?
C51 C53X 1.481(18) . ?
C51 C53 1.502(15) . ?
C51 C54 1.505(12) . ?
C51 C52X 1.530(15) . ?
C51 C54X 1.558(15) . ?
C51 C52 1.568(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.509(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.396(8) . ?
C56 C61 1.416(8) . ?
C57 C58 1.389(8) . ?
C58 C59 1.404(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(10) . ?
C59 C62 1.532(9) . ?
C60 C61 1.379(8) . ?
C60 H60 0.9500 . ?
C61 C66 1.503(9) . ?
C62 C63 1.464(13) . ?
C62 C65X 1.477(14) . ?
C62 C63X 1.514(15) . ?
C62 C65 1.538(13) . ?
C62 C64 1.590(15) . ?
C62 C64X 1.604(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
C66 C68 1.516(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.382(9) . ?
C67 C68 1.396(9) . ?
C68 C69 1.370(9) . ?
C69 C70 1.380(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.400(11) . ?
C70 C73 1.531(11) . ?
C71 C72 1.383(9) . ?
C71 H71 0.9500 . ?
C72 C77 1.528(9) . ?
C73 C74 1.460(17) . ?
C73 C75 1.478(13) . ?
C73 C76 1.565(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.503(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.394(8) . ?
C78 C83 1.420(9) . ?
C79 C80 1.415(9) . ?
C80 C81 1.374(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.384(9) . ?
C81 C84 1.527(9) . ?
C82 C83 1.387(8) . ?
C82 H82 0.9500 . ?
C83 C88 1.511(8) . ?
C84 C86 1.469(12) . ?
C84 C86X 1.470(12) . ?
C84 C87X 1.512(14) . ?
C84 C85 1.541(11) . ?
C84 C85X 1.605(13) . ?
C84 C87 1.626(11) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.397(8) . ?
C89 C94 1.409(9) . ?
C90 C91 1.389(9) . ?
C90 C176 1.509(9) . ?
C91 C92 1.399(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.396(10) . ?
C92 C95 1.531(11) . ?
C93 C94 1.386(9) . ?
C93 H93 0.9500 . ?
C94 C99 1.514(9) . ?
C95 C98 1.479(11) . ?
C95 C97 1.530(18) . ?
C95 C96 1.532(17) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C101 1.496(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C105 1.389(9) . ?
C100 C101 1.406(9) . ?
C101 C102 1.403(9) . ?
C102 C103 1.386(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(10) . ?
C103 C106 1.537(10) . ?
C104 C105 1.398(8) . ?
C104 H104 0.9500 . ?
C105 C110 1.518(9) . ?
C106 C108 1.489(13) . ?
C106 C109 1.503(12) . ?
C106 C107 1.604(15) . ?
C107 H07A 0.9800 . ?
C107 H07B 0.9800 . ?
C107 H07C 0.9800 . ?
C108 H08A 0.9800 . ?
C108 H08B 0.9800 . ?
C108 H08C 0.9800 . ?
C109 H09A 0.9800 . ?
C109 H09B 0.9800 . ?
C109 H09C 0.9800 . ?
C110 C112 1.510(9) . ?
C110 H10D 0.9900 . ?
C110 H10E 0.9900 . ?
C111 C112 1.404(8) . ?
C111 C116 1.409(8) . ?
C112 C113 1.388(8) . ?
C113 C114 1.398(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(9) . ?
C114 C117 1.525(8) . ?
C115 C116 1.402(8) . ?
C115 H115 0.9500 . ?
C116 C121 1.513(8) . ?
C117 C19Y 1.458(17) . ?
C117 C119 1.515(12) . ?
C117 C118 1.516(11) . ?
C117 C20Y 1.550(15) . ?
C117 C120 1.558(11) . ?
C117 C18Y 1.577(14) . ?
C118 H18A 0.9800 . ?
C118 H18B 0.9800 . ?
C118 H18C 0.9800 . ?
C119 H19G 0.9800 . ?
C119 H19H 0.9800 . ?
C119 H19I 0.9800 . ?
C120 H20G 0.9800 . ?
C120 H20H 0.9800 . ?
C120 H20I 0.9800 . ?
C18Y H18D 0.9800 . ?
C18Y H18E 0.9800 . ?
C18Y H18F 0.9800 . ?
C19Y H19J 0.9800 . ?
C19Y H19K 0.9800 . ?
C19Y H19L 0.9800 . ?
C20Y H20J 0.9800 . ?
C20Y H20K 0.9800 . ?
C20Y H20L 0.9800 . ?
C121 C123 1.517(9) . ?
C121 H21G 0.9900 . ?
C121 H21H 0.9900 . ?
C122 C123 1.390(7) . ?
C122 C127 1.398(8) . ?
C123 C124 1.395(9) . ?
C124 C125 1.382(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.401(9) . ?
C125 C128 1.538(10) . ?
C126 C127 1.385(8) . ?
C126 H126 0.9500 . ?
C127 C132 1.516(7) . ?
C128 C131 1.509(11) . ?
C128 C129 1.538(12) . ?
C128 C130 1.548(13) . ?
C129 H29A 0.9800 . ?
C129 H29B 0.9800 . ?
C129 H29C 0.9800 . ?
C130 H30D 0.9800 . ?
C130 H30E 0.9800 . ?
C130 H30F 0.9800 . ?
C131 H31D 0.9800 . ?
C131 H31E 0.9800 . ?
C131 H31F 0.9800 . ?
C132 C134 1.522(7) . ?
C132 H32D 0.9900 . ?
C132 H32E 0.9900 . ?
C133 C134 1.384(8) . ?
C133 C138 1.405(8) . ?
C134 C135 1.398(9) . ?
C135 C136 1.372(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.389(9) . ?
C136 C139 1.546(10) . ?
C137 C138 1.409(9) . ?
C137 H137 0.9500 . ?
C138 C143 1.502(9) . ?
C139 C142 1.457(12) . ?
C139 C141 1.477(14) . ?
C139 C140 1.572(14) . ?
C140 H40A 0.9800 . ?
C140 H40B 0.9800 . ?
C140 H40C 0.9800 . ?
C141 H41D 0.9800 . ?
C141 H41E 0.9800 . ?
C141 H41F 0.9800 . ?
C142 H42D 0.9800 . ?
C142 H42E 0.9800 . ?
C142 H42F 0.9800 . ?
C143 C145 1.517(8) . ?
C143 H43D 0.9900 . ?
C143 H43E 0.9900 . ?
C144 C149 1.377(8) . ?
C144 C145 1.420(8) . ?
C145 C146 1.381(8) . ?
C146 C147 1.373(8) . ?
C146 H146 0.9500 . ?
C147 C148 1.401(9) . ?
C147 C150 1.532(9) . ?
C148 C149 1.394(8) . ?
C148 H148 0.9500 . ?
C149 C154 1.513(8) . ?
C150 C153 1.498(12) . ?
C150 C151 1.525(11) . ?
C150 C53Y 1.534(14) . ?
C150 C52Y 1.544(18) . ?
C150 C51Y 1.547(14) . ?
C150 C152 1.575(13) . ?
C151 H51A 0.9800 . ?
C151 H51B 0.9800 . ?
C151 H51C 0.9800 . ?
C152 H52G 0.9800 . ?
C152 H52H 0.9800 . ?
C152 H52I 0.9800 . ?
C153 H53G 0.9800 . ?
C153 H53H 0.9800 . ?
C153 H53I 0.9800 . ?
C51Y H51D 0.9800 . ?
C51Y H51E 0.9800 . ?
C51Y H51F 0.9800 . ?
C52Y H52J 0.9800 . ?
C52Y H52K 0.9800 . ?
C52Y H52L 0.9800 . ?
C53Y H53J 0.9800 . ?
C53Y H53K 0.9800 . ?
C53Y H53L 0.9800 . ?
C154 C156 1.503(8) . ?
C154 H54G 0.9900 . ?
C154 H54H 0.9900 . ?
C155 C160 1.384(8) . ?
C155 C156 1.403(8) . ?
C156 C157 1.397(8) . ?
C157 C158 1.398(9) . ?
C157 H157 0.9500 . ?
C158 C159 1.390(10) . ?
C158 C161 1.521(9) . ?
C159 C160 1.398(8) . ?
C159 H159 0.9500 . ?
C160 C165 1.509(9) . ?
C161 C162 1.521(12) . ?
C161 C164 1.533(12) . ?
C161 C163 1.533(10) . ?
C162 H62A 0.9800 . ?
C162 H62B 0.9800 . ?
C162 H62C 0.9800 . ?
C163 H63G 0.9800 . ?
C163 H63H 0.9800 . ?
C163 H63I 0.9800 . ?
C164 H64G 0.9800 . ?
C164 H64H 0.9800 . ?
C164 H64I 0.9800 . ?
C165 C167 1.490(8) . ?
C165 H65G 0.9900 . ?
C165 H65H 0.9900 . ?
C166 C171 1.392(8) . ?
C166 C167 1.413(8) . ?
C167 C168 1.381(9) . ?
C168 C169 1.397(10) . ?
C168 H168 0.9500 . ?
C169 C170 1.367(10) . ?
C169 C172 1.545(11) . ?
C170 C171 1.380(9) . ?
C170 H170 0.9500 . ?
C171 C176 1.522(9) . ?
C172 C175 1.525(12) . ?
C172 C173 1.533(16) . ?
C172 C174 1.534(15) . ?
C173 H73A 0.9800 . ?
C173 H73B 0.9800 . ?
C173 H73C 0.9800 . ?
C174 H74D 0.9800 . ?
C174 H74E 0.9800 . ?
C174 H74F 0.9800 . ?
C175 H75D 0.9800 . ?
C175 H75E 0.9800 . ?
C175 H75F 0.9800 . ?
C176 H76D 0.9900 . ?
C176 H76E 0.9900 . ?
Ti9 O17 1.772(5) . ?
Ti9 O18 1.804(4) . ?
Ti9 F22 1.950(4) . ?
Ti9 F32 1.987(3) . ?
Ti9 F21 1.994(5) . ?
Ti9 F29 2.008(4) . ?
Ti10 O20 1.785(4) . ?
Ti10 O19 1.802(4) . ?
Ti10 F34 1.934(4) . ?
Ti10 F29 1.938(4) . ?
Ti10 F33 1.985(4) . ?
Ti10 F30 1.991(3) . ?
Ti11 O21 1.784(4) . ?
Ti11 O22 1.793(4) . ?
Ti11 F35 1.918(3) . ?
Ti11 F31 1.942(3) . ?
Ti11 F30 1.995(3) . ?
Ti11 F36 2.021(3) . ?
Ti12 O24 1.769(4) . ?
Ti12 O23 1.819(4) . ?
Ti12 F24 1.966(4) . ?
Ti12 F31 1.992(3) . ?
Ti12 F32 1.997(3) . ?
Ti12 F23 2.000(4) . ?
Ti13 O25 1.795(5) . ?
Ti13 O26 1.803(4) . ?
Ti13 F25 1.903(4) . ?
Ti13 F37 1.961(3) . ?
Ti13 F40 2.002(3) . ?
Ti13 F33 2.012(3) . ?
Ti14 O28 1.755(4) . ?
Ti14 O27 1.811(4) . ?
Ti14 F26 1.970(4) . ?
Ti14 F38 1.974(3) . ?
Ti14 F34 1.977(4) . ?
Ti14 F37 1.981(3) . ?
Ti15 O30 1.787(4) . ?
Ti15 O29 1.790(4) . ?
Ti15 F27 1.862(4) . ?
Ti15 F38 1.977(4) . ?
Ti15 F35 1.993(3) . ?
Ti15 F39 2.019(3) . ?
Ti16 O32 1.779(4) . ?
Ti16 O31 1.816(4) . ?
Ti16 F28 1.890(4) . ?
Ti16 F39 1.960(3) . ?
Ti16 F40 2.002(3) . ?
Ti16 F36 2.022(3) . ?
O17 C177 1.370(8) . ?
O18 C188 1.375(8) . ?
O19 C199 1.338(7) . ?
O20 C210 1.361(7) . ?
O21 C221 1.373(6) . ?
O22 C232 1.379(6) . ?
O23 C243 1.351(6) . ?
O24 C254 1.364(7) . ?
O25 C265 1.378(8) . ?
O26 C276 1.375(7) . ?
O27 C287 1.376(7) . ?
O28 C298 1.342(6) . ?
O29 C309 1.387(6) . ?
O30 C320 1.370(7) . ?
O31 C331 1.357(7) . ?
O32 C342 1.361(7) . ?
F21 Na4 2.675(15) . ?
F21 Na3 2.949(15) . ?
F24 Na3 2.473(15) . ?
F24 Na4 2.870(14) . ?
F25 Na2 2.464(12) . ?
F25 Na3 2.757(14) . ?
F25 Na4 2.874(14) . ?
F28 Na3 2.275(14) . ?
F28 Na2 2.635(13) . ?
F28 Na4 2.910(15) . ?
F32 Na3 2.634(12) . ?
F33 Na3 2.965(15) . ?
F36 Na3 2.566(15) . ?
F40 Na3 2.552(13) . ?
C177 C178 1.378(10) . ?
C177 C182 1.390(10) . ?
C178 C179 1.403(9) . ?
C178 C264 1.508(10) . ?
C179 C180 1.397(11) . ?
C179 H179 0.9500 . ?
C180 C181 1.381(12) . ?
C180 C183 1.527(10) . ?
C181 C182 1.395(10) . ?
C181 H181 0.9500 . ?
C182 C187 1.518(11) . ?
C183 C185 1.472(10) . ?
C183 C85Y 1.474(13) . ?
C183 C184 1.529(13) . ?
C183 C86Y 1.539(14) . ?
C183 C186 1.584(13) . ?
C183 C84Y 1.610(15) . ?
C184 H84A 0.9800 . ?
C184 H84B 0.9800 . ?
C184 H84C 0.9800 . ?
C185 H85G 0.9800 . ?
C185 H85H 0.9800 . ?
C185 H85I 0.9800 . ?
C186 H86G 0.9800 . ?
C186 H86H 0.9800 . ?
C186 H86I 0.9800 . ?
C84Y H84D 0.9800 . ?
C84Y H84E 0.9800 . ?
C84Y H84F 0.9800 . ?
C85Y H85J 0.9800 . ?
C85Y H85K 0.9800 . ?
C85Y H85L 0.9800 . ?
C86Y H86J 0.9800 . ?
C86Y H86K 0.9800 . ?
C86Y H86L 0.9800 . ?
C187 C189 1.507(10) . ?
C187 H87G 0.9900 . ?
C187 H87H 0.9900 . ?
C188 C189 1.370(10) . ?
C188 C193 1.397(10) . ?
C189 C190 1.419(11) . ?
C190 C191 1.399(11) . ?
C190 H190 0.9500 . ?
C191 C192 1.365(12) . ?
C191 C194 1.531(12) . ?
C192 C193 1.415(11) . ?
C192 H192 0.9500 . ?
C193 C198 1.481(11) . ?
C194 C197 1.473(13) . ?
C194 C196 1.501(13) . ?
C194 C195 1.602(17) . ?
C195 H95A 0.9800 . ?
C195 H95B 0.9800 . ?
C195 H95C 0.9800 . ?
C196 H96D 0.9800 . ?
C196 H96E 0.9800 . ?
C196 H96F 0.9800 . ?
C197 H97D 0.9800 . ?
C197 H97E 0.9800 . ?
C197 H97F 0.9800 . ?
C198 C200 1.501(11) . ?
C198 H98D 0.9900 . ?
C198 H98E 0.9900 . ?
C199 C200 1.391(10) . ?
C199 C204 1.415(10) . ?
C200 C201 1.399(11) . ?
C201 C202 1.392(13) . ?
C201 H201 0.9500 . ?
C202 C203 1.392(12) . ?
C202 C205 1.527(12) . ?
C203 C204 1.401(10) . ?
C203 H203 0.9500 . ?
C204 C209 1.494(10) . ?
C205 C206 1.506(17) . ?
C205 C207 1.523(14) . ?
C205 C208 1.584(17) . ?
C206 H06A 0.9800 . ?
C206 H06B 0.9800 . ?
C206 H06C 0.9800 . ?
C207 H07D 0.9800 . ?
C207 H07E 0.9800 . ?
C207 H07F 0.9800 . ?
C208 H08D 0.9800 . ?
C208 H08E 0.9800 . ?
C208 H08F 0.9800 . ?
C209 C211 1.523(9) . ?
C209 H09D 0.9900 . ?
C209 H09E 0.9900 . ?
C210 C215 1.382(8) . ?
C210 C211 1.391(8) . ?
C211 C212 1.383(9) . ?
C212 C213 1.386(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.378(9) . ?
C213 C216 1.547(10) . ?
C214 C215 1.411(8) . ?
C214 H214 0.9500 . ?
C215 C220 1.524(8) . ?
C216 C217 1.499(12) . ?
C216 C218 1.506(11) . ?
C216 C219 1.557(15) . ?
C217 H17A 0.9800 . ?
C217 H17B 0.9800 . ?
C217 H17C 0.9800 . ?
C218 H18G 0.9800 . ?
C218 H18H 0.9800 . ?
C218 H18I 0.9800 . ?
C219 H19M 0.9800 . ?
C219 H19N 0.9800 . ?
C219 H19O 0.9800 . ?
C220 C222 1.513(8) . ?
C220 H20M 0.9900 . ?
C220 H20N 0.9900 . ?
C221 C222 1.395(8) . ?
C221 C226 1.404(8) . ?
C222 C223 1.385(7) . ?
C223 C224 1.396(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.396(8) . ?
C224 C227 1.536(8) . ?
C225 C226 1.384(8) . ?
C225 H225 0.9500 . ?
C226 C231 1.522(7) . ?
C227 C229 1.520(9) . ?
C227 C228 1.521(9) . ?
C227 C230 1.545(10) . ?
C228 H28A 0.9800 . ?
C228 H28B 0.9800 . ?
C228 H28C 0.9800 . ?
C229 H29D 0.9800 . ?
C229 H29E 0.9800 . ?
C229 H29F 0.9800 . ?
C230 H30G 0.9800 . ?
C230 H30H 0.9800 . ?
C230 H30I 0.9800 . ?
C231 C233 1.516(7) . ?
C231 H31G 0.9900 . ?
C231 H31H 0.9900 . ?
C232 C237 1.377(7) . ?
C232 C233 1.402(7) . ?
C233 C234 1.386(7) . ?
C234 C235 1.396(7) . ?
C234 H234 0.9500 . ?
C235 C236 1.399(7) . ?
C235 C238 1.532(7) . ?
C236 C237 1.398(7) . ?
C236 H236 0.9500 . ?
C237 C242 1.521(7) . ?
C238 C239 1.512(8) . ?
C238 C240 1.521(8) . ?
C238 C241 1.542(8) . ?
C239 H39A 0.9800 . ?
C239 H39B 0.9800 . ?
C239 H39C 0.9800 . ?
C240 H40D 0.9800 . ?
C240 H40E 0.9800 . ?
C240 H40F 0.9800 . ?
C241 H41G 0.9800 . ?
C241 H41H 0.9800 . ?
C241 H41I 0.9800 . ?
C242 C244 1.525(7) . ?
C242 H42G 0.9900 . ?
C242 H42H 0.9900 . ?
C243 C248 1.392(7) . ?
C243 C244 1.407(7) . ?
C244 C245 1.385(7) . ?
C245 C246 1.406(7) . ?
C245 H245 0.9500 . ?
C246 C247 1.378(8) . ?
C246 C249 1.549(8) . ?
C247 C248 1.392(8) . ?
C247 H247 0.9500 . ?
C248 C253 1.517(8) . ?
C249 C251 1.516(9) . ?
C249 C250 1.524(9) . ?
C249 C252 1.532(9) . ?
C250 H50A 0.9800 . ?
C250 H50B 0.9800 . ?
C250 H50C 0.9800 . ?
C251 H51G 0.9800 . ?
C251 H51H 0.9800 . ?
C251 H51I 0.9800 . ?
C252 H52M 0.9800 . ?
C252 H52N 0.9800 . ?
C252 H52O 0.9800 . ?
C253 C255 1.534(8) . ?
C253 H53M 0.9900 . ?
C253 H53N 0.9900 . ?
C254 C255 1.388(8) . ?
C254 C259 1.388(8) . ?
C255 C256 1.380(9) . ?
C256 C257 1.399(9) . ?
C256 H256 0.9500 . ?
C257 C258 1.372(10) . ?
C257 C260 1.541(10) . ?
C258 C259 1.383(9) . ?
C258 H258 0.9500 . ?
C259 C264 1.507(9) . ?
C260 C263 1.458(14) . ?
C260 C261 1.505(15) . ?
C260 C262 1.543(17) . ?
C261 H61A 0.9800 . ?
C261 H61B 0.9800 . ?
C261 H61C 0.9800 . ?
C262 H62D 0.9800 . ?
C262 H62E 0.9800 . ?
C262 H62F 0.9800 . ?
C263 H63J 0.9800 . ?
C263 H63K 0.9800 . ?
C263 H63L 0.9800 . ?
C264 H64J 0.9900 . ?
C264 H64K 0.9900 . ?
C265 C266 1.402(11) . ?
C265 C270 1.402(10) . ?
C266 C267 1.400(10) . ?
C266 C352 1.505(10) . ?
C267 C268 1.369(11) . ?
C267 H267 0.9500 . ?
C268 C269 1.425(13) . ?
C268 C271 1.565(11) . ?
C269 C270 1.419(11) . ?
C269 H269 0.9500 . ?
C270 C275 1.524(12) . ?
C271 C272 1.492(13) . ?
C271 C273 1.527(14) . ?
C271 C274 1.532(12) . ?
C272 H72A 0.9800 . ?
C272 H72B 0.9800 . ?
C272 H72C 0.9800 . ?
C273 H73D 0.9800 . ?
C273 H73E 0.9800 . ?
C273 H73F 0.9800 . ?
C274 H74G 0.9800 . ?
C274 H74H 0.9800 . ?
C274 H74I 0.9800 . ?
C275 C277 1.504(11) . ?
C275 H75G 0.9900 . ?
C275 H75H 0.9900 . ?
C276 C281 1.379(10) . ?
C276 C277 1.403(9) . ?
C277 C278 1.391(10) . ?
C278 C279 1.375(11) . ?
C278 H278 0.9500 . ?
C279 C280 1.404(10) . ?
C279 C282 1.528(10) . ?
C280 C281 1.403(8) . ?
C280 H280 0.9500 . ?
C281 C286 1.514(9) . ?
C282 C283 1.516(12) . ?
C282 C285 1.530(16) . ?
C282 C284 1.601(17) . ?
C283 H83A 0.9800 . ?
C283 H83B 0.9800 . ?
C283 H83C 0.9800 . ?
C284 H84G 0.9800 . ?
C284 H84H 0.9800 . ?
C284 H84I 0.9800 . ?
C285 H85M 0.9800 . ?
C285 H85N 0.9800 . ?
C285 H85O 0.9800 . ?
C286 C288 1.511(10) . ?
C286 H86M 0.9900 . ?
C286 H86N 0.9900 . ?
C287 C288 1.383(9) . ?
C287 C292 1.401(9) . ?
C288 C289 1.371(9) . ?
C289 C290 1.398(10) . ?
C289 H289 0.9500 . ?
C290 C291 1.394(10) . ?
C290 C293 1.524(10) . ?
C291 C292 1.385(9) . ?
C291 H291 0.9500 . ?
C292 C297 1.496(10) . ?
C293 C295 1.503(17) . ?
C293 C95X 1.531(16) . ?
C293 C96X 1.539(15) . ?
C293 C294 1.562(14) . ?
C293 C94X 1.579(15) . ?
C293 C296 1.607(14) . ?
C294 H94A 0.9800 . ?
C294 H94B 0.9800 . ?
C294 H94C 0.9800 . ?
C295 H95D 0.9800 . ?
C295 H95E 0.9800 . ?
C295 H95F 0.9800 . ?
C296 H96G 0.9800 . ?
C296 H96H 0.9800 . ?
C296 H96I 0.9800 . ?
C94X H94D 0.9800 . ?
C94X H94E 0.9800 . ?
C94X H94F 0.9800 . ?
C95X H95G 0.9800 . ?
C95X H95H 0.9800 . ?
C95X H95I 0.9800 . ?
C96X H96J 0.9800 . ?
C96X H96K 0.9800 . ?
C96X H96L 0.9800 . ?
C297 C299 1.511(9) . ?
C297 H97G 0.9900 . ?
C297 H97H 0.9900 . ?
C298 C299 1.385(8) . ?
C298 C303 1.388(8) . ?
C299 C300 1.387(9) . ?
C300 C301 1.399(12) . ?
C300 H300 0.9500 . ?
C301 C302 1.384(13) . ?
C301 C304 1.537(12) . ?
C302 C303 1.397(10) . ?
C302 H302 0.9500 . ?
C303 C308 1.512(9) . ?
C304 C305 1.521(16) . ?
C304 C306 1.531(15) . ?
C304 C307 1.556(17) . ?
C305 H05A 0.9800 . ?
C305 H05B 0.9800 . ?
C305 H05C 0.9800 . ?
C306 H06D 0.9800 . ?
C306 H06E 0.9800 . ?
C306 H06F 0.9800 . ?
C307 H07G 0.9800 . ?
C307 H07H 0.9800 . ?
C307 H07I 0.9800 . ?
C308 C310 1.503(9) . ?
C308 H08G 0.9900 . ?
C308 H08H 0.9900 . ?
C309 C310 1.381(8) . ?
C309 C314 1.405(8) . ?
C310 C311 1.395(8) . ?
C311 C312 1.393(9) . ?
C311 H311 0.9500 . ?
C312 C313 1.380(9) . ?
C312 C315 1.553(8) . ?
C313 C314 1.396(8) . ?
C313 H313 0.9500 . ?
C314 C319 1.513(8) . ?
C315 C317 1.506(10) . ?
C315 C318 1.517(11) . ?
C315 C316 1.519(10) . ?
C316 H16A 0.9800 . ?
C316 H16B 0.9800 . ?
C316 H16C 0.9800 . ?
C317 H17D 0.9800 . ?
C317 H17E 0.9800 . ?
C317 H17F 0.9800 . ?
C318 H18J 0.9800 . ?
C318 H18K 0.9800 . ?
C318 H18L 0.9800 . ?
C319 C321 1.502(8) . ?
C319 H19P 0.9900 . ?
C319 H19Q 0.9900 . ?
C320 C325 1.392(8) . ?
C320 C321 1.403(8) . ?
C321 C322 1.386(8) . ?
C322 C323 1.398(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.392(9) . ?
C323 C326 1.523(9) . ?
C324 C325 1.387(8) . ?
C324 H324 0.9500 . ?
C325 C330 1.505(8) . ?
C326 C328 1.523(11) . ?
C326 C327 1.534(11) . ?
C326 C329 1.536(10) . ?
C327 H27A 0.9800 . ?
C327 H27B 0.9800 . ?
C327 H27C 0.9800 . ?
C328 H28D 0.9800 . ?
C328 H28E 0.9800 . ?
C328 H28F 0.9800 . ?
C329 H29G 0.9800 . ?
C329 H29H 0.9800 . ?
C329 H29I 0.9800 . ?
C330 C332 1.530(8) . ?
C330 H30J 0.9900 . ?
C330 H30K 0.9900 . ?
C331 C336 1.402(8) . ?
C331 C332 1.423(8) . ?
C332 C333 1.365(9) . ?
C333 C334 1.393(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.401(10) . ?
C334 C337 1.521(10) . ?
C335 C336 1.388(9) . ?
C335 H335 0.9500 . ?
C336 C341 1.537(9) . ?
C337 C338 1.449(13) . ?
C337 C339 1.473(11) . ?
C337 C340 1.576(16) . ?
C338 H38A 0.9800 . ?
C338 H38B 0.9800 . ?
C338 H38C 0.9800 . ?
C339 H39D 0.9800 . ?
C339 H39E 0.9800 . ?
C339 H39F 0.9800 . ?
C340 H40G 0.9800 . ?
C340 H40H 0.9800 . ?
C340 H40I 0.9800 . ?
C341 C343 1.506(9) . ?
C341 H41J 0.9900 . ?
C341 H41K 0.9900 . ?
C342 C343 1.392(8) . ?
C342 C347 1.398(8) . ?
C343 C344 1.386(9) . ?
C344 C345 1.383(9) . ?
C344 H344 0.9500 . ?
C345 C346 1.387(9) . ?
C345 C348 1.538(9) . ?
C346 C347 1.393(9) . ?
C346 H346 0.9500 . ?
C347 C352 1.515(8) . ?
C348 C349 1.515(10) . ?
C348 C350 1.526(12) . ?
C348 C351 1.540(10) . ?
C349 H49A 0.9800 . ?
C349 H49B 0.9800 . ?
C349 H49C 0.9800 . ?
C350 H50D 0.9800 . ?
C350 H50E 0.9800 . ?
C350 H50F 0.9800 . ?
C351 H51J 0.9800 . ?
C351 H51K 0.9800 . ?
C351 H51L 0.9800 . ?
C352 H52P 0.9900 . ?
C352 H52Q 0.9900 . ?
Na1 N5 2.727(15) . ?
Na1 N9 3.01(2) . ?
Na2 N11 2.78(3) . ?
N1 C353 1.193(9) . ?
C353 C354 1.414(9) . ?
C354 H54I 0.9800 . ?
C354 H54J 0.9800 . ?
C354 H54K 0.9800 . ?
N2 C355 1.192(9) . ?
C355 C356 1.401(9) . ?
C356 H56A 0.9800 . ?
C356 H56B 0.9800 . ?
C356 H56C 0.9800 . ?
N3 C357 1.187(9) . ?
C357 C358 1.418(9) . ?
C358 H58A 0.9800 . ?
C358 H58B 0.9800 . ?
C358 H58C 0.9800 . ?
N4 C359 1.194(9) . ?
C359 C360 1.388(8) . ?
C360 H60A 0.9800 . ?
C360 H60B 0.9800 . ?
C360 H60C 0.9800 . ?
N5 C361 1.224(11) . ?
C361 C362 1.474(11) . ?
C362 H62G 0.9800 . ?
C362 H62H 0.9800 . ?
C362 H62I 0.9800 . ?
N6 C63Y 1.271(12) . ?
N6 C363 1.299(12) . ?
C363 C364 1.361(13) . ?
C364 H64L 0.9800 . ?
C364 H64M 0.9800 . ?
C364 H64N 0.9800 . ?
C63Y C64Y 1.369(14) . ?
C64Y H64O 0.9800 . ?
C64Y H64P 0.9800 . ?
C64Y H64Q 0.9800 . ?
N7 C365 1.216(10) . ?
C365 C366 1.444(11) . ?
C366 H66C 0.9800 . ?
C366 H66D 0.9800 . ?
C366 H66E 0.9800 . ?
N8 C67X 1.153(12) . ?
N8 C367 1.268(12) . ?
C367 C368 1.401(12) . ?
C368 H68A 0.9800 . ?
C368 H68B 0.9800 . ?
C368 H68C 0.9800 . ?
C67X C68X 1.393(13) . ?
C68X H68D 0.9800 . ?
C68X H68E 0.9800 . ?
C68X H68F 0.9800 . ?
N9 C369 1.229(11) . ?
C369 C370 1.393(9) . ?
C370 H37A 0.9800 . ?
C370 H37B 0.9800 . ?
C370 H37C 0.9800 . ?
N10 C371 1.237(11) . ?
C371 C372 1.360(13) . ?
C372 H72D 0.9800 . ?
C372 H72E 0.9800 . ?
C372 H72F 0.9800 . ?
N11 C373 1.224(13) . ?
C373 C374 1.389(13) . ?
C374 H74J 0.9800 . ?
C374 H74K 0.9800 . ?
C374 H74L 0.9800 . ?
N12 C375 1.235(13) . ?
C375 C376 1.406(13) . ?
C376 H76F 0.9800 . ?
C376 H76G 0.9800 . ?
C376 H76H 0.9800 . ?
N13 C377 1.224(13) . ?
C377 C378 1.405(13) . ?
C378 H78A 0.9800 . ?
C378 H78B 0.9800 . ?
C378 H78C 0.9800 . ?
N14 C379 1.249(14) . ?
C379 C380 1.400(14) . ?
C380 H80A 0.9800 . ?
C380 H80B 0.9800 . ?
C380 H80C 0.9800 . ?
N15 C381 1.293(10) . ?
C381 C382 1.367(10) . ?
C382 H82A 0.9800 . ?
C382 H82B 0.9800 . ?
C382 H82C 0.9800 . ?
N16 C383 1.214(12) . ?
C383 C384 1.405(13) . ?
C384 H84J 0.9800 . ?
C384 H84K 0.9800 . ?
C384 H84L 0.9800 . ?
N17 C385 1.253(12) . ?
C385 C386 1.446(13) . ?
C386 H86O 0.9800 . ?
C386 H86P 0.9800 . ?
C386 H86Q 0.9800 . ?
N18 C387 1.227(14) . ?
C387 C388 1.390(13) . ?
C388 H88C 0.9800 . ?
C388 H88D 0.9800 . ?
C388 H88E 0.9800 . ?
N19 C389 1.247(12) . ?
C389 C390 1.375(13) . ?
C390 H90A 0.9800 . ?
C390 H90B 0.9800 . ?
C390 H90C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 98.04(18) . . ?
O1 Ti1 F1 95.97(19) . . ?
O2 Ti1 F1 96.04(17) . . ?
O1 Ti1 F12 91.16(16) . . ?
O2 Ti1 F12 169.65(16) . . ?
F1 Ti1 F12 87.65(15) . . ?
O1 Ti1 F9 171.83(16) . . ?
O2 Ti1 F9 89.36(15) . . ?
F1 Ti1 F9 86.64(15) . . ?
F12 Ti1 F9 81.19(12) . . ?
O1 Ti1 F2 93.64(19) . . ?
O2 Ti1 F2 91.56(17) . . ?
F1 Ti1 F2 166.79(16) . . ?
F12 Ti1 F2 83.10(16) . . ?
F9 Ti1 F2 82.65(15) . . ?
O4 Ti2 O3 94.91(17) . . ?
O4 Ti2 F9 92.34(16) . . ?
O3 Ti2 F9 92.90(14) . . ?
O4 Ti2 F14 97.63(15) . . ?
O3 Ti2 F14 92.20(14) . . ?
F9 Ti2 F14 168.37(14) . . ?
O4 Ti2 F10 89.10(15) . . ?
O3 Ti2 F10 175.67(16) . . ?
F9 Ti2 F10 85.29(12) . . ?
F14 Ti2 F10 88.87(12) . . ?
O4 Ti2 F13 173.84(14) . . ?
O3 Ti2 F13 91.25(15) . . ?
F9 Ti2 F13 87.46(13) . . ?
F14 Ti2 F13 81.99(13) . . ?
F10 Ti2 F13 84.74(12) . . ?
O6 Ti3 O5 95.98(17) . . ?
O6 Ti3 F15 93.27(15) . . ?
O5 Ti3 F15 96.96(16) . . ?
O6 Ti3 F11 91.50(15) . . ?
O5 Ti3 F11 94.08(16) . . ?
F15 Ti3 F11 167.45(14) . . ?
O6 Ti3 F10 171.98(16) . . ?
O5 Ti3 F10 92.04(14) . . ?
F15 Ti3 F10 85.71(12) . . ?
F11 Ti3 F10 87.95(12) . . ?
O6 Ti3 F16 90.27(15) . . ?
O5 Ti3 F16 173.06(14) . . ?
F15 Ti3 F16 85.64(13) . . ?
F11 Ti3 F16 82.73(13) . . ?
F10 Ti3 F16 81.72(12) . . ?
O8 Ti4 O7 98.37(18) . . ?
O8 Ti4 F3 97.17(19) . . ?
O7 Ti4 F3 98.81(18) . . ?
O8 Ti4 F12 89.89(16) . . ?
O7 Ti4 F12 167.85(17) . . ?
F3 Ti4 F12 88.92(15) . . ?
O8 Ti4 F11 170.03(16) . . ?
O7 Ti4 F11 91.19(15) . . ?
F3 Ti4 F11 84.08(14) . . ?
F12 Ti4 F11 80.24(12) . . ?
O8 Ti4 F4 91.3(2) . . ?
O7 Ti4 F4 88.75(18) . . ?
F3 Ti4 F4 167.64(16) . . ?
F12 Ti4 F4 82.12(16) . . ?
F11 Ti4 F4 86.02(15) . . ?
O10 Ti5 O9 96.12(18) . . ?
O10 Ti5 F17 89.49(15) . . ?
O9 Ti5 F17 92.86(16) . . ?
O10 Ti5 F20 169.95(17) . . ?
O9 Ti5 F20 90.56(15) . . ?
F17 Ti5 F20 82.67(13) . . ?
O10 Ti5 F5 96.39(18) . . ?
O9 Ti5 F5 96.89(19) . . ?
F17 Ti5 F5 168.00(17) . . ?
F20 Ti5 F5 90.23(16) . . ?
O10 Ti5 F13 89.36(15) . . ?
O9 Ti5 F13 174.52(15) . . ?
F17 Ti5 F13 87.28(13) . . ?
F20 Ti5 F13 84.03(12) . . ?
F5 Ti5 F13 82.35(16) . . ?
O12 Ti6 O11 95.90(18) . . ?
O12 Ti6 F18 91.08(15) . . ?
O11 Ti6 F18 171.05(16) . . ?
O12 Ti6 F14 88.40(15) . . ?
O11 Ti6 F14 92.04(15) . . ?
F18 Ti6 F14 82.54(12) . . ?
O12 Ti6 F17 172.43(15) . . ?
O11 Ti6 F17 89.12(16) . . ?
F18 Ti6 F17 83.40(12) . . ?
F14 Ti6 F17 85.76(13) . . ?
O12 Ti6 F6 96.24(17) . . ?
O11 Ti6 F6 100.81(17) . . ?
F18 Ti6 F6 83.93(14) . . ?
F14 Ti6 F6 165.77(14) . . ?
F17 Ti6 F6 88.34(15) . . ?
O14 Ti7 O13 97.49(17) . . ?
O14 Ti7 F7 101.33(17) . . ?
O13 Ti7 F7 97.76(17) . . ?
O14 Ti7 F18 168.38(16) . . ?
O13 Ti7 F18 91.84(14) . . ?
F7 Ti7 F18 84.17(14) . . ?
O14 Ti7 F15 90.96(16) . . ?
O13 Ti7 F15 86.77(15) . . ?
F7 Ti7 F15 166.18(14) . . ?
F18 Ti7 F15 82.63(12) . . ?
O14 Ti7 F19 90.51(15) . . ?
O13 Ti7 F19 167.08(15) . . ?
F7 Ti7 F19 90.55(14) . . ?
F18 Ti7 F19 79.13(12) . . ?
F15 Ti7 F19 82.95(13) . . ?
O16 Ti8 O15 96.34(17) . . ?
O16 Ti8 F8 98.73(18) . . ?
O15 Ti8 F8 93.13(16) . . ?
O16 Ti8 F19 91.10(17) . . ?
O15 Ti8 F19 90.95(15) . . ?
F8 Ti8 F19 168.86(15) . . ?
O16 Ti8 F16 172.12(16) . . ?
O15 Ti8 F16 89.59(14) . . ?
F8 Ti8 F16 86.08(15) . . ?
F19 Ti8 F16 83.59(13) . . ?
O16 Ti8 F20 89.97(15) . . ?
O15 Ti8 F20 173.68(16) . . ?
F8 Ti8 F20 86.28(14) . . ?
F19 Ti8 F20 88.52(12) . . ?
F16 Ti8 F20 84.09(12) . . ?
C1 O1 Ti1 166.7(4) . . ?
C12 O2 Ti1 136.1(4) . . ?
C23 O3 Ti2 150.0(4) . . ?
C34 O4 Ti2 158.2(3) . . ?
C45 O5 Ti3 148.0(3) . . ?
C56 O6 Ti3 155.7(4) . . ?
C67 O7 Ti4 139.6(4) . . ?
C78 O8 Ti4 157.1(4) . . ?
C89 O9 Ti5 142.2(4) . . ?
C100 O10 Ti5 155.1(4) . . ?
C111 O11 Ti6 147.7(4) . . ?
C122 O12 Ti6 148.8(3) . . ?
C133 O13 Ti7 137.9(3) . . ?
C144 O14 Ti7 153.4(4) . . ?
C155 O15 Ti8 131.0(3) . . ?
C166 O16 Ti8 165.5(4) . . ?
Ti6 F6 Na1 125.2(2) . . ?
Ti2 F9 Ti1 157.05(18) . . ?
Ti2 F10 Ti3 160.26(17) . . ?
Ti3 F11 Ti4 165.40(17) . . ?
Ti1 F12 Ti4 149.4(2) . . ?
Ti2 F13 Ti5 154.82(16) . . ?
Ti2 F14 Ti6 157.24(18) . . ?
Ti3 F15 Ti7 156.06(18) . . ?
Ti8 F16 Ti3 153.43(17) . . ?
Ti5 F17 Ti6 150.09(17) . . ?
Ti6 F18 Ti7 147.65(17) . . ?
Ti8 F19 Ti7 156.16(17) . . ?
Ti5 F20 Ti8 160.75(18) . . ?
O1 C1 C2 119.0(5) . . ?
O1 C1 C6 118.1(5) . . ?
C2 C1 C6 122.9(5) . . ?
C3 C2 C1 117.1(5) . . ?
C3 C2 C88 121.7(5) . . ?
C1 C2 C88 121.0(5) . . ?
C2 C3 C4 122.7(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C7 120.1(5) . . ?
C3 C4 C7 122.3(6) . . ?
C6 C5 C4 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 117.4(5) . . ?
C5 C6 C11 122.1(5) . . ?
C1 C6 C11 120.5(5) . . ?
C8 C7 C10 108.1(7) . . ?
C8 C7 C4 112.0(6) . . ?
C10 C7 C4 110.8(5) . . ?
C8 C7 C9 109.5(6) . . ?
C10 C7 C9 108.8(7) . . ?
C4 C7 C9 107.5(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 114.4(5) . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11B 108.7 . . ?
C6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 118.3(5) . . ?
O2 C12 C13 120.8(5) . . ?
C17 C12 C13 120.9(5) . . ?
C14 C13 C12 116.6(6) . . ?
C14 C13 C11 121.2(5) . . ?
C12 C13 C11 122.2(5) . . ?
C15 C14 C13 124.6(6) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C14 C15 C16 117.2(5) . . ?
C14 C15 C18 119.0(9) . . ?
C16 C15 C18 123.5(9) . . ?
C14 C15 C18X 130.6(14) . . ?
C16 C15 C18X 111.5(15) . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 119.0(5) . . ?
C16 C17 C22 121.3(5) . . ?
C12 C17 C22 119.6(5) . . ?
C19 C18 C21 107.9(14) . . ?
C19 C18 C15 113.5(16) . . ?
C21 C18 C15 106.5(13) . . ?
C19 C18 C20 110.1(13) . . ?
C21 C18 C20 110.2(13) . . ?
C15 C18 C20 108.5(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19X C18X C20X 110(2) . . ?
C19X C18X C15 111(3) . . ?
C20X C18X C15 111(3) . . ?
C19X C18X C21X 103(2) . . ?
C20X C18X C21X 105(3) . . ?
C15 C18X C21X 116(2) . . ?
C18X C19X H19D 109.5 . . ?
C18X C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18X C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18X C20X H20D 109.5 . . ?
C18X C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18X C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18X C21X H21D 109.5 . . ?
C18X C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18X C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C24 C22 C17 115.7(5) . . ?
C24 C22 H22A 108.4 . . ?
C17 C22 H22A 108.4 . . ?
C24 C22 H22B 108.4 . . ?
C17 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
O3 C23 C24 117.7(5) . . ?
O3 C23 C28 120.3(5) . . ?
C24 C23 C28 122.0(5) . . ?
C23 C24 C25 117.0(5) . . ?
C23 C24 C22 121.8(5) . . ?
C25 C24 C22 121.2(5) . . ?
C26 C25 C24 122.8(5) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C27 C26 C25 117.2(5) . . ?
C27 C26 C29 123.4(6) . . ?
C25 C26 C29 119.4(5) . . ?
C28 C27 C26 123.2(6) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C23 117.7(5) . . ?
C27 C28 C33 119.4(5) . . ?
C23 C28 C33 122.8(5) . . ?
C30 C29 C31 111.9(7) . . ?
C30 C29 C26 110.2(6) . . ?
C31 C29 C26 107.4(6) . . ?
C30 C29 C32 109.3(7) . . ?
C31 C29 C32 106.4(7) . . ?
C26 C29 C32 111.6(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.9(5) . . ?
C28 C33 H33A 109.5 . . ?
C35 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C35 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
O4 C34 C39 119.4(5) . . ?
O4 C34 C35 118.2(5) . . ?
C39 C34 C35 122.4(5) . . ?
C36 C35 C34 117.0(6) . . ?
C36 C35 C33 122.5(5) . . ?
C34 C35 C33 120.3(5) . . ?
C35 C36 C37 123.2(6) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 116.3(6) . . ?
C38 C37 C40 120.0(7) . . ?
C36 C37 C40 123.6(6) . . ?
C37 C38 C39 123.3(6) . . ?
C37 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C34 C39 C38 117.6(5) . . ?
C34 C39 C44 121.3(5) . . ?
C38 C39 C44 120.9(6) . . ?
C42 C40 C43 109.9(10) . . ?
C42 C40 C37 111.3(8) . . ?
C43 C40 C37 107.5(8) . . ?
C42 C40 C41 108.0(8) . . ?
C43 C40 C41 109.1(8) . . ?
C37 C40 C41 111.0(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 112.9(5) . . ?
C46 C44 H44A 109.0 . . ?
C39 C44 H44A 109.0 . . ?
C46 C44 H44B 109.0 . . ?
C39 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O5 C45 C46 118.2(5) . . ?
O5 C45 C50 120.9(5) . . ?
C46 C45 C50 120.8(5) . . ?
C47 C46 C45 119.0(5) . . ?
C47 C46 C44 119.9(5) . . ?
C45 C46 C44 121.1(5) . . ?
C46 C47 C48 122.5(6) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 116.8(6) . . ?
C49 C48 C51 123.5(6) . . ?
C47 C48 C51 119.7(6) . . ?
C48 C49 C50 123.1(6) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C49 C50 C45 117.7(6) . . ?
C49 C50 C55 119.7(5) . . ?
C45 C50 C55 122.5(5) . . ?
C53 C51 C54 110.9(10) . . ?
C53X C51 C52X 110.4(14) . . ?
C53X C51 C48 116.3(12) . . ?
C53 C51 C48 111.1(8) . . ?
C54 C51 C48 113.8(8) . . ?
C52X C51 C48 108.3(10) . . ?
C53X C51 C54X 108.9(15) . . ?
C52X C51 C54X 105.4(14) . . ?
C48 C51 C54X 107.0(11) . . ?
C53 C51 C52 103.3(10) . . ?
C54 C51 C52 108.6(10) . . ?
C48 C51 C52 108.5(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C57 C55 C50 111.9(5) . . ?
C57 C55 H55A 109.2 . . ?
C50 C55 H55A 109.2 . . ?
C57 C55 H55B 109.2 . . ?
C50 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O6 C56 C57 119.7(5) . . ?
O6 C56 C61 118.1(5) . . ?
C57 C56 C61 122.2(5) . . ?
C58 C57 C56 117.9(5) . . ?
C58 C57 C55 121.5(6) . . ?
C56 C57 C55 120.5(5) . . ?
C57 C58 C59 122.5(6) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 117.0(6) . . ?
C60 C59 C62 120.5(6) . . ?
C58 C59 C62 122.5(6) . . ?
C61 C60 C59 123.4(6) . . ?
C61 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
C60 C61 C56 117.0(6) . . ?
C60 C61 C66 123.0(5) . . ?
C56 C61 C66 120.0(5) . . ?
C65X C62 C63X 114.5(14) . . ?
C63 C62 C59 114.6(7) . . ?
C65X C62 C59 117.4(10) . . ?
C63X C62 C59 110.9(11) . . ?
C63 C62 C65 111.2(10) . . ?
C59 C62 C65 107.9(8) . . ?
C63 C62 C64 109.9(11) . . ?
C59 C62 C64 107.7(7) . . ?
C65 C62 C64 105.0(10) . . ?
C65X C62 C64X 105.2(13) . . ?
C63X C62 C64X 102.4(12) . . ?
C59 C62 C64X 104.6(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C63X H63D 109.5 . . ?
C62 C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
C62 C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
C62 C64X H64D 109.5 . . ?
C62 C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C62 C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C62 C65X H65D 109.5 . . ?
C62 C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
C62 C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C61 C66 C68 113.2(5) . . ?
C61 C66 H66A 108.9 . . ?
C68 C66 H66A 108.9 . . ?
C61 C66 H66B 108.9 . . ?
C68 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O7 C67 C72 120.8(6) . . ?
O7 C67 C68 118.5(5) . . ?
C72 C67 C68 120.6(6) . . ?
C69 C68 C67 119.1(6) . . ?
C69 C68 C66 120.2(6) . . ?
C67 C68 C66 120.7(5) . . ?
C68 C69 C70 122.1(7) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C69 C70 C71 117.5(7) . . ?
C69 C70 C73 122.6(8) . . ?
C71 C70 C73 120.0(7) . . ?
C72 C71 C70 121.7(7) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C67 C72 C71 118.7(6) . . ?
C67 C72 C77 120.8(6) . . ?
C71 C72 C77 120.5(6) . . ?
C74 C73 C75 124.8(11) . . ?
C74 C73 C70 114.2(8) . . ?
C75 C73 C70 109.9(9) . . ?
C74 C73 C76 94.4(12) . . ?
C75 C73 C76 99.8(10) . . ?
C70 C73 C76 110.5(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 111.8(6) . . ?
C79 C77 H77A 109.3 . . ?
C72 C77 H77A 109.3 . . ?
C79 C77 H77B 109.3 . . ?
C72 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
O8 C78 C79 118.7(6) . . ?
O8 C78 C83 120.0(5) . . ?
C79 C78 C83 121.4(5) . . ?
C78 C79 C80 117.5(6) . . ?
C78 C79 C77 121.6(6) . . ?
C80 C79 C77 120.9(5) . . ?
C81 C80 C79 122.7(6) . . ?
C81 C80 H80 118.7 . . ?
C79 C80 H80 118.7 . . ?
C80 C81 C82 117.6(6) . . ?
C80 C81 C84 120.0(6) . . ?
C82 C81 C84 122.4(6) . . ?
C81 C82 C83 123.5(6) . . ?
C81 C82 H82 118.2 . . ?
C83 C82 H82 118.2 . . ?
C82 C83 C78 117.1(6) . . ?
C82 C83 C88 121.6(6) . . ?
C78 C83 C88 121.3(5) . . ?
C86X C84 C87X 121.4(12) . . ?
C86 C84 C81 112.2(7) . . ?
C86X C84 C81 106.9(8) . . ?
C87X C84 C81 105.3(8) . . ?
C86 C84 C85 114.7(8) . . ?
C81 C84 C85 109.8(7) . . ?
C86X C84 C85X 106.5(10) . . ?
C87X C84 C85X 107.0(10) . . ?
C81 C84 C85X 109.4(8) . . ?
C86 C84 C87 104.9(8) . . ?
C81 C84 C87 112.1(6) . . ?
C85 C84 C87 102.6(8) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85X H85D 109.5 . . ?
C84 C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84 C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84 C86X H86D 109.5 . . ?
C84 C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84 C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84 C87X H87D 109.5 . . ?
C84 C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84 C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C83 C88 C2 114.7(5) . . ?
C83 C88 H88A 108.6 . . ?
C2 C88 H88A 108.6 . . ?
C83 C88 H88B 108.6 . . ?
C2 C88 H88B 108.6 . . ?
H88A C88 H88B 107.6 . . ?
O9 C89 C90 118.3(5) . . ?
O9 C89 C94 120.3(5) . . ?
C90 C89 C94 121.3(6) . . ?
C91 C90 C89 118.1(6) . . ?
C91 C90 C176 120.6(6) . . ?
C89 C90 C176 121.3(5) . . ?
C90 C91 C92 122.5(6) . . ?
C90 C91 H91 118.8 . . ?
C92 C91 H91 118.8 . . ?
C93 C92 C91 117.4(6) . . ?
C93 C92 C95 121.5(7) . . ?
C91 C92 C95 121.0(6) . . ?
C94 C93 C92 122.4(6) . . ?
C94 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C93 C94 C89 118.1(6) . . ?
C93 C94 C99 119.2(6) . . ?
C89 C94 C99 122.3(6) . . ?
C98 C95 C97 114.2(13) . . ?
C98 C95 C92 113.3(7) . . ?
C97 C95 C92 108.9(8) . . ?
C98 C95 C96 108.8(12) . . ?
C97 C95 C96 101.0(12) . . ?
C92 C95 C96 109.9(9) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C101 C99 C94 109.6(6) . . ?
C101 C99 H99A 109.7 . . ?
C94 C99 H99A 109.7 . . ?
C101 C99 H99B 109.7 . . ?
C94 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
O10 C100 C105 119.8(5) . . ?
O10 C100 C101 118.3(5) . . ?
C105 C100 C101 121.9(5) . . ?
C102 C101 C100 117.4(6) . . ?
C102 C101 C99 121.3(6) . . ?
C100 C101 C99 121.1(5) . . ?
C103 C102 C101 122.8(6) . . ?
C103 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
C102 C103 C104 117.5(6) . . ?
C102 C103 C106 123.4(7) . . ?
C104 C103 C106 119.1(7) . . ?
C105 C104 C103 122.2(7) . . ?
C105 C104 H104 118.9 . . ?
C103 C104 H104 118.9 . . ?
C100 C105 C104 118.3(6) . . ?
C100 C105 C110 120.6(5) . . ?
C104 C105 C110 121.1(6) . . ?
C108 C106 C109 113.7(8) . . ?
C108 C106 C103 111.9(7) . . ?
C109 C106 C103 111.9(7) . . ?
C108 C106 C107 106.4(8) . . ?
C109 C106 C107 105.2(9) . . ?
C103 C106 C107 107.1(7) . . ?
C106 C107 H07A 109.5 . . ?
C106 C107 H07B 109.5 . . ?
H07A C107 H07B 109.5 . . ?
C106 C107 H07C 109.5 . . ?
H07A C107 H07C 109.5 . . ?
H07B C107 H07C 109.5 . . ?
C106 C108 H08A 109.5 . . ?
C106 C108 H08B 109.5 . . ?
H08A C108 H08B 109.5 . . ?
C106 C108 H08C 109.5 . . ?
H08A C108 H08C 109.5 . . ?
H08B C108 H08C 109.5 . . ?
C106 C109 H09A 109.5 . . ?
C106 C109 H09B 109.5 . . ?
H09A C109 H09B 109.5 . . ?
C106 C109 H09C 109.5 . . ?
H09A C109 H09C 109.5 . . ?
H09B C109 H09C 109.5 . . ?
C112 C110 C105 115.8(5) . . ?
C112 C110 H10D 108.3 . . ?
C105 C110 H10D 108.3 . . ?
C112 C110 H10E 108.3 . . ?
C105 C110 H10E 108.3 . . ?
H10D C110 H10E 107.4 . . ?
O11 C111 C112 118.3(5) . . ?
O11 C111 C116 120.3(5) . . ?
C112 C111 C116 121.4(5) . . ?
C113 C112 C111 117.9(6) . . ?
C113 C112 C110 121.1(5) . . ?
C111 C112 C110 121.0(5) . . ?
C112 C113 C114 123.0(6) . . ?
C112 C113 H113 118.5 . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 117.1(5) . . ?
C115 C114 C117 122.7(6) . . ?
C113 C114 C117 120.2(6) . . ?
C114 C115 C116 122.9(6) . . ?
C114 C115 H115 118.6 . . ?
C116 C115 H115 118.6 . . ?
C115 C116 C111 117.5(5) . . ?
C115 C116 C121 120.0(6) . . ?
C111 C116 C121 122.5(5) . . ?
C119 C117 C118 112.5(8) . . ?
C19Y C117 C114 112.0(11) . . ?
C119 C117 C114 108.4(7) . . ?
C118 C117 C114 109.1(7) . . ?
C19Y C117 C20Y 115.9(15) . . ?
C114 C117 C20Y 108.9(9) . . ?
C119 C117 C120 108.1(8) . . ?
C118 C117 C120 107.1(8) . . ?
C114 C117 C120 111.7(6) . . ?
C19Y C117 C18Y 109.7(13) . . ?
C114 C117 C18Y 110.5(9) . . ?
C20Y C117 C18Y 99.1(14) . . ?
C117 C118 H18A 109.5 . . ?
C117 C118 H18B 109.5 . . ?
H18A C118 H18B 109.5 . . ?
C117 C118 H18C 109.5 . . ?
H18A C118 H18C 109.5 . . ?
H18B C118 H18C 109.5 . . ?
C117 C119 H19G 109.5 . . ?
C117 C119 H19H 109.5 . . ?
H19G C119 H19H 109.5 . . ?
C117 C119 H19I 109.5 . . ?
H19G C119 H19I 109.5 . . ?
H19H C119 H19I 109.5 . . ?
C117 C120 H20G 109.5 . . ?
C117 C120 H20H 109.5 . . ?
H20G C120 H20H 109.5 . . ?
C117 C120 H20I 109.5 . . ?
H20G C120 H20I 109.5 . . ?
H20H C120 H20I 109.5 . . ?
C117 C18Y H18D 109.5 . . ?
C117 C18Y H18E 109.5 . . ?
H18D C18Y H18E 109.5 . . ?
C117 C18Y H18F 109.5 . . ?
H18D C18Y H18F 109.5 . . ?
H18E C18Y H18F 109.5 . . ?
C117 C19Y H19J 109.5 . . ?
C117 C19Y H19K 109.5 . . ?
H19J C19Y H19K 109.5 . . ?
C117 C19Y H19L 109.5 . . ?
H19J C19Y H19L 109.5 . . ?
H19K C19Y H19L 109.5 . . ?
C117 C20Y H20J 109.5 . . ?
C117 C20Y H20K 109.5 . . ?
H20J C20Y H20K 109.5 . . ?
C117 C20Y H20L 109.5 . . ?
H20J C20Y H20L 109.5 . . ?
H20K C20Y H20L 109.5 . . ?
C116 C121 C123 110.7(5) . . ?
C116 C121 H21G 109.5 . . ?
C123 C121 H21G 109.5 . . ?
C116 C121 H21H 109.5 . . ?
C123 C121 H21H 109.5 . . ?
H21G C121 H21H 108.1 . . ?
O12 C122 C123 118.3(5) . . ?
O12 C122 C127 118.8(4) . . ?
C123 C122 C127 122.9(5) . . ?
C122 C123 C124 117.5(6) . . ?
C122 C123 C121 121.0(6) . . ?
C124 C123 C121 121.3(5) . . ?
C125 C124 C123 122.1(6) . . ?
C125 C124 H124 118.9 . . ?
C123 C124 H124 118.9 . . ?
C124 C125 C126 117.7(6) . . ?
C124 C125 C128 122.9(6) . . ?
C126 C125 C128 119.4(7) . . ?
C127 C126 C125 122.9(6) . . ?
C127 C126 H126 118.6 . . ?
C125 C126 H126 118.6 . . ?
C126 C127 C122 116.7(5) . . ?
C126 C127 C132 122.1(6) . . ?
C122 C127 C132 121.2(5) . . ?
C131 C128 C129 109.5(7) . . ?
C131 C128 C125 111.0(6) . . ?
C129 C128 C125 111.7(7) . . ?
C131 C128 C130 108.7(8) . . ?
C129 C128 C130 107.8(7) . . ?
C125 C128 C130 107.9(6) . . ?
C128 C129 H29A 109.5 . . ?
C128 C129 H29B 109.5 . . ?
H29A C129 H29B 109.5 . . ?
C128 C129 H29C 109.5 . . ?
H29A C129 H29C 109.5 . . ?
H29B C129 H29C 109.5 . . ?
C128 C130 H30D 109.5 . . ?
C128 C130 H30E 109.5 . . ?
H30D C130 H30E 109.5 . . ?
C128 C130 H30F 109.5 . . ?
H30D C130 H30F 109.5 . . ?
H30E C130 H30F 109.5 . . ?
C128 C131 H31D 109.5 . . ?
C128 C131 H31E 109.5 . . ?
H31D C131 H31E 109.5 . . ?
C128 C131 H31F 109.5 . . ?
H31D C131 H31F 109.5 . . ?
H31E C131 H31F 109.5 . . ?
C127 C132 C134 112.2(4) . . ?
C127 C132 H32D 109.2 . . ?
C134 C132 H32D 109.2 . . ?
C127 C132 H32E 109.2 . . ?
C134 C132 H32E 109.2 . . ?
H32D C132 H32E 107.9 . . ?
O13 C133 C134 118.9(5) . . ?
O13 C133 C138 119.3(5) . . ?
C134 C133 C138 121.7(6) . . ?
C133 C134 C135 118.2(5) . . ?
C133 C134 C132 122.1(5) . . ?
C135 C134 C132 119.7(5) . . ?
C136 C135 C134 123.0(6) . . ?
C136 C135 H135 118.5 . . ?
C134 C135 H135 118.5 . . ?
C135 C136 C137 117.3(6) . . ?
C135 C136 C139 119.0(6) . . ?
C137 C136 C139 123.7(6) . . ?
C136 C137 C138 122.9(5) . . ?
C136 C137 H137 118.5 . . ?
C138 C137 H137 118.5 . . ?
C133 C138 C137 116.8(6) . . ?
C133 C138 C143 122.2(6) . . ?
C137 C138 C143 121.0(5) . . ?
C142 C139 C141 116.4(12) . . ?
C142 C139 C136 113.5(8) . . ?
C141 C139 C136 109.9(7) . . ?
C142 C139 C140 105.8(12) . . ?
C141 C139 C140 101.7(11) . . ?
C136 C139 C140 108.4(7) . . ?
C139 C140 H40A 109.5 . . ?
C139 C140 H40B 109.5 . . ?
H40A C140 H40B 109.5 . . ?
C139 C140 H40C 109.5 . . ?
H40A C140 H40C 109.5 . . ?
H40B C140 H40C 109.5 . . ?
C139 C141 H41D 109.5 . . ?
C139 C141 H41E 109.5 . . ?
H41D C141 H41E 109.5 . . ?
C139 C141 H41F 109.5 . . ?
H41D C141 H41F 109.5 . . ?
H41E C141 H41F 109.5 . . ?
C139 C142 H42D 109.5 . . ?
C139 C142 H42E 109.5 . . ?
H42D C142 H42E 109.5 . . ?
C139 C142 H42F 109.5 . . ?
H42D C142 H42F 109.5 . . ?
H42E C142 H42F 109.5 . . ?
C138 C143 C145 113.4(5) . . ?
C138 C143 H43D 108.9 . . ?
C145 C143 H43D 108.9 . . ?
C138 C143 H43E 108.9 . . ?
C145 C143 H43E 108.9 . . ?
H43D C143 H43E 107.7 . . ?
O14 C144 C149 119.0(5) . . ?
O14 C144 C145 120.1(5) . . ?
C149 C144 C145 120.9(5) . . ?
C146 C145 C144 118.1(5) . . ?
C146 C145 C143 121.9(5) . . ?
C144 C145 C143 120.0(5) . . ?
C147 C146 C145 122.9(6) . . ?
C147 C146 H146 118.6 . . ?
C145 C146 H146 118.6 . . ?
C146 C147 C148 117.4(5) . . ?
C146 C147 C150 121.3(6) . . ?
C148 C147 C150 121.3(5) . . ?
C149 C148 C147 122.3(5) . . ?
C149 C148 H148 118.9 . . ?
C147 C148 H148 118.9 . . ?
C144 C149 C148 118.4(5) . . ?
C144 C149 C154 120.3(5) . . ?
C148 C149 C154 121.0(5) . . ?
C153 C150 C151 111.2(8) . . ?
C153 C150 C147 111.3(7) . . ?
C151 C150 C147 106.8(6) . . ?
C147 C150 C53Y 106.9(8) . . ?
C147 C150 C52Y 112.7(11) . . ?
C53Y C150 C52Y 109.6(13) . . ?
C147 C150 C51Y 114.8(9) . . ?
C53Y C150 C51Y 105.9(13) . . ?
C52Y C150 C51Y 106.6(12) . . ?
C153 C150 C152 109.3(8) . . ?
C151 C150 C152 107.1(9) . . ?
C147 C150 C152 111.1(7) . . ?
C150 C151 H51A 109.5 . . ?
C150 C151 H51B 109.5 . . ?
H51A C151 H51B 109.5 . . ?
C150 C151 H51C 109.5 . . ?
H51A C151 H51C 109.5 . . ?
H51B C151 H51C 109.5 . . ?
C150 C152 H52G 109.5 . . ?
C150 C152 H52H 109.5 . . ?
H52G C152 H52H 109.5 . . ?
C150 C152 H52I 109.5 . . ?
H52G C152 H52I 109.5 . . ?
H52H C152 H52I 109.5 . . ?
C150 C153 H53G 109.5 . . ?
C150 C153 H53H 109.5 . . ?
H53G C153 H53H 109.5 . . ?
C150 C153 H53I 109.5 . . ?
H53G C153 H53I 109.5 . . ?
H53H C153 H53I 109.5 . . ?
C150 C51Y H51D 109.5 . . ?
C150 C51Y H51E 109.5 . . ?
H51D C51Y H51E 109.5 . . ?
C150 C51Y H51F 109.5 . . ?
H51D C51Y H51F 109.5 . . ?
H51E C51Y H51F 109.5 . . ?
C150 C52Y H52J 109.5 . . ?
C150 C52Y H52K 109.5 . . ?
H52J C52Y H52K 109.5 . . ?
C150 C52Y H52L 109.5 . . ?
H52J C52Y H52L 109.5 . . ?
H52K C52Y H52L 109.5 . . ?
C150 C53Y H53J 109.5 . . ?
C150 C53Y H53K 109.5 . . ?
H53J C53Y H53K 109.5 . . ?
C150 C53Y H53L 109.5 . . ?
H53J C53Y H53L 109.5 . . ?
H53K C53Y H53L 109.5 . . ?
C156 C154 C149 116.4(5) . . ?
C156 C154 H54G 108.2 . . ?
C149 C154 H54G 108.2 . . ?
C156 C154 H54H 108.2 . . ?
C149 C154 H54H 108.2 . . ?
H54G C154 H54H 107.3 . . ?
O15 C155 C160 119.9(5) . . ?
O15 C155 C156 118.1(5) . . ?
C160 C155 C156 122.0(5) . . ?
C157 C156 C155 117.6(6) . . ?
C157 C156 C154 122.2(5) . . ?
C155 C156 C154 120.0(5) . . ?
C156 C157 C158 122.5(6) . . ?
C156 C157 H157 118.8 . . ?
C158 C157 H157 118.8 . . ?
C159 C158 C157 117.2(6) . . ?
C159 C158 C161 120.6(6) . . ?
C157 C158 C161 122.1(6) . . ?
C158 C159 C160 122.7(6) . . ?
C158 C159 H159 118.7 . . ?
C160 C159 H159 118.7 . . ?
C155 C160 C159 118.0(6) . . ?
C155 C160 C165 122.9(5) . . ?
C159 C160 C165 119.1(6) . . ?
C162 C161 C158 111.6(6) . . ?
C162 C161 C164 106.4(7) . . ?
C158 C161 C164 111.4(6) . . ?
C162 C161 C163 110.2(7) . . ?
C158 C161 C163 107.3(6) . . ?
C164 C161 C163 109.8(6) . . ?
C161 C162 H62A 109.5 . . ?
C161 C162 H62B 109.5 . . ?
H62A C162 H62B 109.5 . . ?
C161 C162 H62C 109.5 . . ?
H62A C162 H62C 109.5 . . ?
H62B C162 H62C 109.5 . . ?
C161 C163 H63G 109.5 . . ?
C161 C163 H63H 109.5 . . ?
H63G C163 H63H 109.5 . . ?
C161 C163 H63I 109.5 . . ?
H63G C163 H63I 109.5 . . ?
H63H C163 H63I 109.5 . . ?
C161 C164 H64G 109.5 . . ?
C161 C164 H64H 109.5 . . ?
H64G C164 H64H 109.5 . . ?
C161 C164 H64I 109.5 . . ?
H64G C164 H64I 109.5 . . ?
H64H C164 H64I 109.5 . . ?
C167 C165 C160 109.8(5) . . ?
C167 C165 H65G 109.7 . . ?
C160 C165 H65G 109.7 . . ?
C167 C165 H65H 109.7 . . ?
C160 C165 H65H 109.7 . . ?
H65G C165 H65H 108.2 . . ?
O16 C166 C171 119.8(5) . . ?
O16 C166 C167 118.1(5) . . ?
C171 C166 C167 122.1(6) . . ?
C168 C167 C166 117.0(6) . . ?
C168 C167 C165 122.3(5) . . ?
C166 C167 C165 120.4(5) . . ?
C167 C168 C169 123.0(6) . . ?
C167 C168 H168 118.5 . . ?
C169 C168 H168 118.5 . . ?
C170 C169 C168 116.7(6) . . ?
C170 C169 C172 122.7(7) . . ?
C168 C169 C172 120.4(7) . . ?
C169 C170 C171 124.5(6) . . ?
C169 C170 H170 117.7 . . ?
C171 C170 H170 117.7 . . ?
C170 C171 C166 116.7(6) . . ?
C170 C171 C176 121.7(6) . . ?
C166 C171 C176 121.5(6) . . ?
C175 C172 C173 108.0(8) . . ?
C175 C172 C174 108.6(9) . . ?
C173 C172 C174 111.4(10) . . ?
C175 C172 C169 110.2(7) . . ?
C173 C172 C169 107.9(8) . . ?
C174 C172 C169 110.7(7) . . ?
C172 C173 H73A 109.5 . . ?
C172 C173 H73B 109.5 . . ?
H73A C173 H73B 109.5 . . ?
C172 C173 H73C 109.5 . . ?
H73A C173 H73C 109.5 . . ?
H73B C173 H73C 109.5 . . ?
C172 C174 H74D 109.5 . . ?
C172 C174 H74E 109.5 . . ?
H74D C174 H74E 109.5 . . ?
C172 C174 H74F 109.5 . . ?
H74D C174 H74F 109.5 . . ?
H74E C174 H74F 109.5 . . ?
C172 C175 H75D 109.5 . . ?
C172 C175 H75E 109.5 . . ?
H75D C175 H75E 109.5 . . ?
C172 C175 H75F 109.5 . . ?
H75D C175 H75F 109.5 . . ?
H75E C175 H75F 109.5 . . ?
C90 C176 C171 112.8(6) . . ?
C90 C176 H76D 109.0 . . ?
C171 C176 H76D 109.0 . . ?
C90 C176 H76E 109.0 . . ?
C171 C176 H76E 109.0 . . ?
H76D C176 H76E 107.8 . . ?
O17 Ti9 O18 99.4(2) . . ?
O17 Ti9 F22 95.7(2) . . ?
O18 Ti9 F22 96.40(18) . . ?
O17 Ti9 F32 89.51(19) . . ?
O18 Ti9 F32 170.16(19) . . ?
F22 Ti9 F32 86.71(14) . . ?
O17 Ti9 F21 94.5(3) . . ?
O18 Ti9 F21 92.3(2) . . ?
F22 Ti9 F21 165.4(2) . . ?
F32 Ti9 F21 82.86(17) . . ?
O17 Ti9 F29 169.79(19) . . ?
O18 Ti9 F29 90.77(19) . . ?
F22 Ti9 F29 83.31(16) . . ?
F32 Ti9 F29 80.29(14) . . ?
F21 Ti9 F29 84.9(2) . . ?
O20 Ti10 O19 95.6(2) . . ?
O20 Ti10 F34 96.07(18) . . ?
O19 Ti10 F34 92.75(18) . . ?
O20 Ti10 F29 94.22(19) . . ?
O19 Ti10 F29 92.00(18) . . ?
F34 Ti10 F29 168.18(17) . . ?
O20 Ti10 F33 175.28(17) . . ?
O19 Ti10 F33 89.05(17) . . ?
F34 Ti10 F33 83.13(14) . . ?
F29 Ti10 F33 86.14(15) . . ?
O20 Ti10 F30 90.68(16) . . ?
O19 Ti10 F30 173.52(19) . . ?
F34 Ti10 F30 88.02(15) . . ?
F29 Ti10 F30 86.07(14) . . ?
F33 Ti10 F30 84.65(13) . . ?
O21 Ti11 O22 97.61(17) . . ?
O21 Ti11 F35 93.55(16) . . ?
O22 Ti11 F35 95.17(16) . . ?
O21 Ti11 F31 92.96(16) . . ?
O22 Ti11 F31 91.08(15) . . ?
F35 Ti11 F31 170.31(14) . . ?
O21 Ti11 F30 90.91(15) . . ?
O22 Ti11 F30 170.60(16) . . ?
F35 Ti11 F30 88.22(14) . . ?
F31 Ti11 F30 84.50(13) . . ?
O21 Ti11 F36 173.19(15) . . ?
O22 Ti11 F36 89.19(15) . . ?
F35 Ti11 F36 85.45(13) . . ?
F31 Ti11 F36 87.25(13) . . ?
F30 Ti11 F36 82.33(13) . . ?
O24 Ti12 O23 96.74(18) . . ?
O24 Ti12 F24 93.9(2) . . ?
O23 Ti12 F24 94.25(17) . . ?
O24 Ti12 F31 171.79(16) . . ?
O23 Ti12 F31 91.43(15) . . ?
F24 Ti12 F31 84.65(16) . . ?
O24 Ti12 F32 90.77(17) . . ?
O23 Ti12 F32 172.49(16) . . ?
F24 Ti12 F32 85.25(15) . . ?
F31 Ti12 F32 81.07(13) . . ?
O24 Ti12 F23 96.6(2) . . ?
O23 Ti12 F23 93.85(16) . . ?
F24 Ti12 F23 165.94(17) . . ?
F31 Ti12 F23 83.67(15) . . ?
F32 Ti12 F23 85.22(14) . . ?
O25 Ti13 O26 97.2(2) . . ?
O25 Ti13 F25 96.6(2) . . ?
O26 Ti13 F25 98.3(2) . . ?
O25 Ti13 F37 89.94(17) . . ?
O26 Ti13 F37 89.74(16) . . ?
F25 Ti13 F37 168.84(17) . . ?
O25 Ti13 F40 91.01(17) . . ?
O26 Ti13 F40 168.84(17) . . ?
F25 Ti13 F40 88.19(17) . . ?
F37 Ti13 F40 82.67(13) . . ?
O25 Ti13 F33 171.70(17) . . ?
O26 Ti13 F33 90.68(17) . . ?
F25 Ti13 F33 84.77(19) . . ?
F37 Ti13 F33 87.45(14) . . ?
F40 Ti13 F33 80.85(13) . . ?
O28 Ti14 O27 96.82(19) . . ?
O28 Ti14 F26 97.6(2) . . ?
O27 Ti14 F26 98.8(2) . . ?
O28 Ti14 F38 90.87(17) . . ?
O27 Ti14 F38 171.42(18) . . ?
F26 Ti14 F38 83.9(2) . . ?
O28 Ti14 F34 88.41(18) . . ?
O27 Ti14 F34 94.13(17) . . ?
F26 Ti14 F34 165.0(2) . . ?
F38 Ti14 F34 82.25(17) . . ?
O28 Ti14 F37 171.59(17) . . ?
O27 Ti14 F37 88.50(17) . . ?
F26 Ti14 F37 87.95(16) . . ?
F38 Ti14 F37 83.43(13) . . ?
F34 Ti14 F37 84.71(14) . . ?
O30 Ti15 O29 98.39(17) . . ?
O30 Ti15 F27 102.0(2) . . ?
O29 Ti15 F27 97.44(17) . . ?
O30 Ti15 F38 167.07(17) . . ?
O29 Ti15 F38 91.26(16) . . ?
F27 Ti15 F38 85.2(2) . . ?
O30 Ti15 F35 90.51(16) . . ?
O29 Ti15 F35 88.26(15) . . ?
F27 Ti15 F35 165.30(18) . . ?
F38 Ti15 F35 81.16(16) . . ?
O30 Ti15 F39 89.74(15) . . ?
O29 Ti15 F39 167.88(16) . . ?
F27 Ti15 F39 89.58(15) . . ?
F38 Ti15 F39 79.45(13) . . ?
F35 Ti15 F39 82.66(13) . . ?
O32 Ti16 O31 96.40(18) . . ?
O32 Ti16 F28 100.2(2) . . ?
O31 Ti16 F28 93.52(18) . . ?
O32 Ti16 F39 90.52(16) . . ?
O31 Ti16 F39 90.83(16) . . ?
F28 Ti16 F39 167.89(17) . . ?
O32 Ti16 F40 89.30(16) . . ?
O31 Ti16 F40 174.30(16) . . ?
F28 Ti16 F40 85.49(16) . . ?
F39 Ti16 F40 89.07(13) . . ?
O32 Ti16 F36 170.44(16) . . ?
O31 Ti16 F36 90.92(15) . . ?
F28 Ti16 F36 85.42(16) . . ?
F39 Ti16 F36 83.22(12) . . ?
F40 Ti16 F36 83.41(13) . . ?
C177 O17 Ti9 154.5(5) . . ?
C188 O18 Ti9 140.8(5) . . ?
C199 O19 Ti10 147.1(4) . . ?
C210 O20 Ti10 159.5(4) . . ?
C221 O21 Ti11 153.5(3) . . ?
C232 O22 Ti11 151.1(3) . . ?
C243 O23 Ti12 135.4(3) . . ?
C254 O24 Ti12 165.7(4) . . ?
C265 O25 Ti13 139.7(4) . . ?
C276 O26 Ti13 153.6(4) . . ?
C287 O27 Ti14 141.4(4) . . ?
C298 O28 Ti14 161.6(4) . . ?
C309 O29 Ti15 142.6(3) . . ?
C320 O30 Ti15 153.5(3) . . ?
C331 O31 Ti16 139.3(4) . . ?
C342 O32 Ti16 158.9(4) . . ?
Ti9 F21 Na4 116.5(3) . . ?
Ti9 F21 Na3 100.8(3) . . ?
Ti12 F24 Na3 105.1(3) . . ?
Ti12 F24 Na4 111.7(3) . . ?
Ti13 F25 Na2 125.4(4) . . ?
Ti13 F25 Na3 96.2(3) . . ?
Ti13 F25 Na4 136.0(4) . . ?
Ti16 F28 Na3 97.9(4) . . ?
Ti16 F28 Na2 126.7(3) . . ?
Ti16 F28 Na4 137.8(4) . . ?
Ti10 F29 Ti9 165.9(2) . . ?
Ti10 F30 Ti11 162.88(18) . . ?
Ti11 F31 Ti12 161.19(19) . . ?
Ti9 F32 Ti12 148.59(18) . . ?
Ti9 F32 Na3 112.4(4) . . ?
Ti12 F32 Na3 98.6(4) . . ?
Ti10 F33 Ti13 152.73(19) . . ?
Ti10 F33 Na3 106.3(3) . . ?
Ti13 F33 Na3 87.7(3) . . ?
Ti10 F34 Ti14 159.5(2) . . ?
Ti11 F35 Ti15 157.53(18) . . ?
Ti11 F36 Ti16 152.34(17) . . ?
Ti11 F36 Na3 110.1(3) . . ?
Ti16 F36 Na3 85.9(3) . . ?
Ti13 F37 Ti14 152.00(18) . . ?
Ti14 F38 Ti15 152.9(2) . . ?
Ti16 F39 Ti15 157.76(17) . . ?
Ti16 F40 Ti13 159.27(17) . . ?
Ti16 F40 Na3 86.7(4) . . ?
Ti13 F40 Na3 100.3(4) . . ?
O17 C177 C178 118.6(6) . . ?
O17 C177 C182 119.3(7) . . ?
C178 C177 C182 122.1(6) . . ?
C177 C178 C179 117.1(7) . . ?
C177 C178 C264 122.9(6) . . ?
C179 C178 C264 120.0(7) . . ?
C180 C179 C178 123.0(8) . . ?
C180 C179 H179 118.5 . . ?
C178 C179 H179 118.5 . . ?
C181 C180 C179 117.0(6) . . ?
C181 C180 C183 121.4(7) . . ?
C179 C180 C183 121.5(8) . . ?
C180 C181 C182 122.1(7) . . ?
C180 C181 H181 119.0 . . ?
C182 C181 H181 119.0 . . ?
C177 C182 C181 118.5(8) . . ?
C177 C182 C187 121.9(6) . . ?
C181 C182 C187 119.6(7) . . ?
C185 C183 C180 110.6(7) . . ?
C85Y C183 C180 111.9(12) . . ?
C185 C183 C184 114.8(10) . . ?
C180 C183 C184 107.8(8) . . ?
C85Y C183 C86Y 116.8(13) . . ?
C180 C183 C86Y 109.4(9) . . ?
C185 C183 C186 106.2(9) . . ?
C180 C183 C186 111.1(9) . . ?
C184 C183 C186 106.3(11) . . ?
C85Y C183 C84Y 106.7(13) . . ?
C180 C183 C84Y 111.3(9) . . ?
C86Y C183 C84Y 100.2(12) . . ?
C183 C184 H84A 109.5 . . ?
C183 C184 H84B 109.5 . . ?
H84A C184 H84B 109.5 . . ?
C183 C184 H84C 109.5 . . ?
H84A C184 H84C 109.5 . . ?
H84B C184 H84C 109.5 . . ?
C183 C185 H85G 109.5 . . ?
C183 C185 H85H 109.5 . . ?
H85G C185 H85H 109.5 . . ?
C183 C185 H85I 109.5 . . ?
H85G C185 H85I 109.5 . . ?
H85H C185 H85I 109.5 . . ?
C183 C186 H86G 109.5 . . ?
C183 C186 H86H 109.5 . . ?
H86G C186 H86H 109.5 . . ?
C183 C186 H86I 109.5 . . ?
H86G C186 H86I 109.5 . . ?
H86H C186 H86I 109.5 . . ?
C183 C84Y H84D 109.5 . . ?
C183 C84Y H84E 109.5 . . ?
H84D C84Y H84E 109.5 . . ?
C183 C84Y H84F 109.5 . . ?
H84D C84Y H84F 109.5 . . ?
H84E C84Y H84F 109.5 . . ?
C183 C85Y H85J 109.5 . . ?
C183 C85Y H85K 109.5 . . ?
H85J C85Y H85K 109.5 . . ?
C183 C85Y H85L 109.5 . . ?
H85J C85Y H85L 109.5 . . ?
H85K C85Y H85L 109.5 . . ?
C183 C86Y H86J 109.5 . . ?
C183 C86Y H86K 109.5 . . ?
H86J C86Y H86K 109.5 . . ?
C183 C86Y H86L 109.5 . . ?
H86J C86Y H86L 109.5 . . ?
H86K C86Y H86L 109.5 . . ?
C189 C187 C182 111.0(7) . . ?
C189 C187 H87G 109.4 . . ?
C182 C187 H87G 109.4 . . ?
C189 C187 H87H 109.4 . . ?
C182 C187 H87H 109.4 . . ?
H87G C187 H87H 108.0 . . ?
C189 C188 O18 119.2(6) . . ?
C189 C188 C193 123.4(6) . . ?
O18 C188 C193 117.4(7) . . ?
C188 C189 C190 116.5(7) . . ?
C188 C189 C187 123.0(6) . . ?
C190 C189 C187 120.6(7) . . ?
C191 C190 C189 122.6(8) . . ?
C191 C190 H190 118.7 . . ?
C189 C190 H190 118.7 . . ?
C192 C191 C190 117.7(7) . . ?
C192 C191 C194 121.0(8) . . ?
C190 C191 C194 121.3(8) . . ?
C191 C192 C193 122.5(8) . . ?
C191 C192 H192 118.8 . . ?
C193 C192 H192 118.8 . . ?
C188 C193 C192 117.0(8) . . ?
C188 C193 C198 121.7(6) . . ?
C192 C193 C198 121.2(7) . . ?
C197 C194 C196 112.1(10) . . ?
C197 C194 C191 113.1(8) . . ?
C196 C194 C191 111.0(8) . . ?
C197 C194 C195 107.2(11) . . ?
C196 C194 C195 109.1(9) . . ?
C191 C194 C195 103.9(9) . . ?
C194 C195 H95A 109.5 . . ?
C194 C195 H95B 109.5 . . ?
H95A C195 H95B 109.5 . . ?
C194 C195 H95C 109.5 . . ?
H95A C195 H95C 109.5 . . ?
H95B C195 H95C 109.5 . . ?
C194 C196 H96D 109.5 . . ?
C194 C196 H96E 109.5 . . ?
H96D C196 H96E 109.5 . . ?
C194 C196 H96F 109.5 . . ?
H96D C196 H96F 109.5 . . ?
H96E C196 H96F 109.5 . . ?
C194 C197 H97D 109.5 . . ?
C194 C197 H97E 109.5 . . ?
H97D C197 H97E 109.5 . . ?
C194 C197 H97F 109.5 . . ?
H97D C197 H97F 109.5 . . ?
H97E C197 H97F 109.5 . . ?
C193 C198 C200 115.3(7) . . ?
C193 C198 H98D 108.5 . . ?
C200 C198 H98D 108.5 . . ?
C193 C198 H98E 108.5 . . ?
C200 C198 H98E 108.5 . . ?
H98D C198 H98E 107.5 . . ?
O19 C199 C200 118.3(7) . . ?
O19 C199 C204 119.4(6) . . ?
C200 C199 C204 122.2(6) . . ?
C199 C200 C201 118.4(8) . . ?
C199 C200 C198 120.8(7) . . ?
C201 C200 C198 120.8(7) . . ?
C202 C201 C200 121.4(8) . . ?
C202 C201 H201 119.3 . . ?
C200 C201 H201 119.3 . . ?
C201 C202 C203 118.1(8) . . ?
C201 C202 C205 123.1(9) . . ?
C203 C202 C205 118.7(10) . . ?
C202 C203 C204 123.0(8) . . ?
C202 C203 H203 118.5 . . ?
C204 C203 H203 118.5 . . ?
C203 C204 C199 116.3(7) . . ?
C203 C204 C209 122.4(7) . . ?
C199 C204 C209 121.3(6) . . ?
C206 C205 C207 111.7(11) . . ?
C206 C205 C202 109.3(8) . . ?
C207 C205 C202 111.1(8) . . ?
C206 C205 C208 107.5(10) . . ?
C207 C205 C208 108.4(8) . . ?
C202 C205 C208 108.7(10) . . ?
C205 C206 H06A 109.5 . . ?
C205 C206 H06B 109.5 . . ?
H06A C206 H06B 109.5 . . ?
C205 C206 H06C 109.5 . . ?
H06A C206 H06C 109.5 . . ?
H06B C206 H06C 109.5 . . ?
C205 C207 H07D 109.5 . . ?
C205 C207 H07E 109.5 . . ?
H07D C207 H07E 109.5 . . ?
C205 C207 H07F 109.5 . . ?
H07D C207 H07F 109.5 . . ?
H07E C207 H07F 109.5 . . ?
C205 C208 H08D 109.5 . . ?
C205 C208 H08E 109.5 . . ?
H08D C208 H08E 109.5 . . ?
C205 C208 H08F 109.5 . . ?
H08D C208 H08F 109.5 . . ?
H08E C208 H08F 109.5 . . ?
C204 C209 C211 109.8(5) . . ?
C204 C209 H09D 109.7 . . ?
C211 C209 H09D 109.7 . . ?
C204 C209 H09E 109.7 . . ?
C211 C209 H09E 109.7 . . ?
H09D C209 H09E 108.2 . . ?
O20 C210 C215 118.3(5) . . ?
O20 C210 C211 119.3(5) . . ?
C215 C210 C211 122.4(6) . . ?
C212 C211 C210 118.1(6) . . ?
C212 C211 C209 120.5(6) . . ?
C210 C211 C209 121.1(6) . . ?
C211 C212 C213 122.0(6) . . ?
C211 C212 H212 119.0 . . ?
C213 C212 H212 119.0 . . ?
C214 C213 C212 118.2(6) . . ?
C214 C213 C216 121.5(6) . . ?
C212 C213 C216 120.3(6) . . ?
C213 C214 C215 122.2(6) . . ?
C213 C214 H214 118.9 . . ?
C215 C214 H214 118.9 . . ?
C210 C215 C214 117.1(5) . . ?
C210 C215 C220 122.2(5) . . ?
C214 C215 C220 120.7(5) . . ?
C217 C216 C218 109.2(7) . . ?
C217 C216 C213 112.9(7) . . ?
C218 C216 C213 113.2(7) . . ?
C217 C216 C219 108.0(10) . . ?
C218 C216 C219 106.4(9) . . ?
C213 C216 C219 106.9(7) . . ?
C216 C217 H17A 109.5 . . ?
C216 C217 H17B 109.5 . . ?
H17A C217 H17B 109.5 . . ?
C216 C217 H17C 109.5 . . ?
H17A C217 H17C 109.5 . . ?
H17B C217 H17C 109.5 . . ?
C216 C218 H18G 109.5 . . ?
C216 C218 H18H 109.5 . . ?
H18G C218 H18H 109.5 . . ?
C216 C218 H18I 109.5 . . ?
H18G C218 H18I 109.5 . . ?
H18H C218 H18I 109.5 . . ?
C216 C219 H19M 109.5 . . ?
C216 C219 H19N 109.5 . . ?
H19M C219 H19N 109.5 . . ?
C216 C219 H19O 109.5 . . ?
H19M C219 H19O 109.5 . . ?
H19N C219 H19O 109.5 . . ?
C222 C220 C215 114.1(5) . . ?
C222 C220 H20M 108.7 . . ?
C215 C220 H20M 108.7 . . ?
C222 C220 H20N 108.7 . . ?
C215 C220 H20N 108.7 . . ?
H20M C220 H20N 107.6 . . ?
O21 C221 C222 118.9(5) . . ?
O21 C221 C226 119.7(5) . . ?
C222 C221 C226 121.4(5) . . ?
C223 C222 C221 117.4(5) . . ?
C223 C222 C220 121.0(5) . . ?
C221 C222 C220 121.7(5) . . ?
C222 C223 C224 124.0(5) . . ?
C222 C223 H223 118.0 . . ?
C224 C223 H223 118.0 . . ?
C223 C224 C225 115.9(5) . . ?
C223 C224 C227 120.6(5) . . ?
C225 C224 C227 123.5(5) . . ?
C226 C225 C224 123.1(5) . . ?
C226 C225 H225 118.5 . . ?
C224 C225 H225 118.5 . . ?
C225 C226 C221 118.1(5) . . ?
C225 C226 C231 120.7(5) . . ?
C221 C226 C231 121.1(5) . . ?
C229 C227 C228 109.7(6) . . ?
C229 C227 C224 108.9(5) . . ?
C228 C227 C224 112.3(5) . . ?
C229 C227 C230 109.4(6) . . ?
C228 C227 C230 108.7(5) . . ?
C224 C227 C230 107.7(5) . . ?
C227 C228 H28A 109.5 . . ?
C227 C228 H28B 109.5 . . ?
H28A C228 H28B 109.5 . . ?
C227 C228 H28C 109.5 . . ?
H28A C228 H28C 109.5 . . ?
H28B C228 H28C 109.5 . . ?
C227 C229 H29D 109.5 . . ?
C227 C229 H29E 109.5 . . ?
H29D C229 H29E 109.5 . . ?
C227 C229 H29F 109.5 . . ?
H29D C229 H29F 109.5 . . ?
H29E C229 H29F 109.5 . . ?
C227 C230 H30G 109.5 . . ?
C227 C230 H30H 109.5 . . ?
H30G C230 H30H 109.5 . . ?
C227 C230 H30I 109.5 . . ?
H30G C230 H30I 109.5 . . ?
H30H C230 H30I 109.5 . . ?
C233 C231 C226 110.0(4) . . ?
C233 C231 H31G 109.7 . . ?
C226 C231 H31G 109.7 . . ?
C233 C231 H31H 109.7 . . ?
C226 C231 H31H 109.7 . . ?
H31G C231 H31H 108.2 . . ?
C237 C232 O22 119.6(5) . . ?
C237 C232 C233 121.9(5) . . ?
O22 C232 C233 118.5(4) . . ?
C234 C233 C232 117.9(5) . . ?
C234 C233 C231 120.1(5) . . ?
C232 C233 C231 121.7(5) . . ?
C233 C234 C235 122.7(5) . . ?
C233 C234 H234 118.6 . . ?
C235 C234 H234 118.6 . . ?
C234 C235 C236 116.7(5) . . ?
C234 C235 C238 120.4(4) . . ?
C236 C235 C238 122.8(5) . . ?
C237 C236 C235 122.6(5) . . ?
C237 C236 H236 118.7 . . ?
C235 C236 H236 118.7 . . ?
C232 C237 C236 118.0(5) . . ?
C232 C237 C242 122.6(4) . . ?
C236 C237 C242 119.4(4) . . ?
C239 C238 C240 110.0(5) . . ?
C239 C238 C235 111.8(4) . . ?
C240 C238 C235 110.9(5) . . ?
C239 C238 C241 107.8(5) . . ?
C240 C238 C241 109.2(5) . . ?
C235 C238 C241 107.0(5) . . ?
C238 C239 H39A 109.5 . . ?
C238 C239 H39B 109.5 . . ?
H39A C239 H39B 109.5 . . ?
C238 C239 H39C 109.5 . . ?
H39A C239 H39C 109.5 . . ?
H39B C239 H39C 109.5 . . ?
C238 C240 H40D 109.5 . . ?
C238 C240 H40E 109.5 . . ?
H40D C240 H40E 109.5 . . ?
C238 C240 H40F 109.5 . . ?
H40D C240 H40F 109.5 . . ?
H40E C240 H40F 109.5 . . ?
C238 C241 H41G 109.5 . . ?
C238 C241 H41H 109.5 . . ?
H41G C241 H41H 109.5 . . ?
C238 C241 H41I 109.5 . . ?
H41G C241 H41I 109.5 . . ?
H41H C241 H41I 109.5 . . ?
C237 C242 C244 112.6(4) . . ?
C237 C242 H42G 109.1 . . ?
C244 C242 H42G 109.1 . . ?
C237 C242 H42H 109.1 . . ?
C244 C242 H42H 109.1 . . ?
H42G C242 H42H 107.8 . . ?
O23 C243 C248 121.6(5) . . ?
O23 C243 C244 118.2(5) . . ?
C248 C243 C244 120.1(5) . . ?
C245 C244 C243 119.2(5) . . ?
C245 C244 C242 121.4(5) . . ?
C243 C244 C242 119.3(5) . . ?
C244 C245 C246 121.8(5) . . ?
C244 C245 H245 119.1 . . ?
C246 C245 H245 119.1 . . ?
C247 C246 C245 117.0(5) . . ?
C247 C246 C249 120.6(5) . . ?
C245 C246 C249 122.4(5) . . ?
C246 C247 C248 123.4(5) . . ?
C246 C247 H247 118.3 . . ?
C248 C247 H247 118.3 . . ?
C247 C248 C243 118.4(5) . . ?
C247 C248 C253 120.6(5) . . ?
C243 C248 C253 120.9(5) . . ?
C251 C249 C250 108.9(6) . . ?
C251 C249 C252 108.5(6) . . ?
C250 C249 C252 108.6(5) . . ?
C251 C249 C246 112.4(5) . . ?
C250 C249 C246 109.3(5) . . ?
C252 C249 C246 109.1(5) . . ?
C249 C250 H50A 109.5 . . ?
C249 C250 H50B 109.5 . . ?
H50A C250 H50B 109.5 . . ?
C249 C250 H50C 109.5 . . ?
H50A C250 H50C 109.5 . . ?
H50B C250 H50C 109.5 . . ?
C249 C251 H51G 109.5 . . ?
C249 C251 H51H 109.5 . . ?
H51G C251 H51H 109.5 . . ?
C249 C251 H51I 109.5 . . ?
H51G C251 H51I 109.5 . . ?
H51H C251 H51I 109.5 . . ?
C249 C252 H52M 109.5 . . ?
C249 C252 H52N 109.5 . . ?
H52M C252 H52N 109.5 . . ?
C249 C252 H52O 109.5 . . ?
H52M C252 H52O 109.5 . . ?
H52N C252 H52O 109.5 . . ?
C248 C253 C255 114.1(5) . . ?
C248 C253 H53M 108.7 . . ?
C255 C253 H53M 108.7 . . ?
C248 C253 H53N 108.7 . . ?
C255 C253 H53N 108.7 . . ?
H53M C253 H53N 107.6 . . ?
O24 C254 C255 119.0(5) . . ?
O24 C254 C259 118.1(5) . . ?
C255 C254 C259 122.8(5) . . ?
C256 C255 C254 117.4(5) . . ?
C256 C255 C253 121.7(5) . . ?
C254 C255 C253 120.9(5) . . ?
C255 C256 C257 122.6(6) . . ?
C255 C256 H256 118.7 . . ?
C257 C256 H256 118.7 . . ?
C258 C257 C256 116.7(6) . . ?
C258 C257 C260 120.5(6) . . ?
C256 C257 C260 122.9(6) . . ?
C257 C258 C259 124.0(6) . . ?
C257 C258 H258 118.0 . . ?
C259 C258 H258 118.0 . . ?
C258 C259 C254 116.5(6) . . ?
C258 C259 C264 119.8(5) . . ?
C254 C259 C264 123.7(5) . . ?
C263 C260 C261 107.2(12) . . ?
C263 C260 C257 113.8(7) . . ?
C261 C260 C257 108.2(8) . . ?
C263 C260 C262 111.8(13) . . ?
C261 C260 C262 103.7(10) . . ?
C257 C260 C262 111.4(9) . . ?
C260 C261 H61A 109.5 . . ?
C260 C261 H61B 109.5 . . ?
H61A C261 H61B 109.5 . . ?
C260 C261 H61C 109.5 . . ?
H61A C261 H61C 109.5 . . ?
H61B C261 H61C 109.5 . . ?
C260 C262 H62D 109.5 . . ?
C260 C262 H62E 109.5 . . ?
H62D C262 H62E 109.5 . . ?
C260 C262 H62F 109.5 . . ?
H62D C262 H62F 109.5 . . ?
H62E C262 H62F 109.5 . . ?
C260 C263 H63J 109.5 . . ?
C260 C263 H63K 109.5 . . ?
H63J C263 H63K 109.5 . . ?
C260 C263 H63L 109.5 . . ?
H63J C263 H63L 109.5 . . ?
H63K C263 H63L 109.5 . . ?
C259 C264 C178 113.8(6) . . ?
C259 C264 H64J 108.8 . . ?
C178 C264 H64J 108.8 . . ?
C259 C264 H64K 108.8 . . ?
C178 C264 H64K 108.8 . . ?
H64J C264 H64K 107.7 . . ?
O25 C265 C266 119.8(6) . . ?
O25 C265 C270 119.3(7) . . ?
C266 C265 C270 120.9(7) . . ?
C267 C266 C265 119.6(7) . . ?
C267 C266 C352 119.4(7) . . ?
C265 C266 C352 120.9(6) . . ?
C268 C267 C266 122.8(8) . . ?
C268 C267 H267 118.6 . . ?
C266 C267 H267 118.6 . . ?
C267 C268 C269 116.4(8) . . ?
C267 C268 C271 123.0(8) . . ?
C269 C268 C271 120.6(7) . . ?
C270 C269 C268 123.3(7) . . ?
C270 C269 H269 118.3 . . ?
C268 C269 H269 118.3 . . ?
C265 C270 C269 116.8(8) . . ?
C265 C270 C275 121.8(7) . . ?
C269 C270 C275 120.8(7) . . ?
C272 C271 C273 111.5(8) . . ?
C272 C271 C274 109.9(9) . . ?
C273 C271 C274 111.1(8) . . ?
C272 C271 C268 110.7(7) . . ?
C273 C271 C268 105.2(8) . . ?
C274 C271 C268 108.4(7) . . ?
C271 C272 H72A 109.5 . . ?
C271 C272 H72B 109.5 . . ?
H72A C272 H72B 109.5 . . ?
C271 C272 H72C 109.5 . . ?
H72A C272 H72C 109.5 . . ?
H72B C272 H72C 109.5 . . ?
C271 C273 H73D 109.5 . . ?
C271 C273 H73E 109.5 . . ?
H73D C273 H73E 109.5 . . ?
C271 C273 H73F 109.5 . . ?
H73D C273 H73F 109.5 . . ?
H73E C273 H73F 109.5 . . ?
C271 C274 H74G 109.5 . . ?
C271 C274 H74H 109.5 . . ?
H74G C274 H74H 109.5 . . ?
C271 C274 H74I 109.5 . . ?
H74G C274 H74I 109.5 . . ?
H74H C274 H74I 109.5 . . ?
C277 C275 C270 108.4(7) . . ?
C277 C275 H75G 110.0 . . ?
C270 C275 H75G 110.0 . . ?
C277 C275 H75H 110.0 . . ?
C270 C275 H75H 110.0 . . ?
H75G C275 H75H 108.4 . . ?
O26 C276 C281 120.1(6) . . ?
O26 C276 C277 117.9(6) . . ?
C281 C276 C277 121.9(6) . . ?
C278 C277 C276 117.2(7) . . ?
C278 C277 C275 121.4(7) . . ?
C276 C277 C275 121.1(6) . . ?
C279 C278 C277 124.2(7) . . ?
C279 C278 H278 117.9 . . ?
C277 C278 H278 117.9 . . ?
C278 C279 C280 116.2(6) . . ?
C278 C279 C282 120.4(7) . . ?
C280 C279 C282 123.4(8) . . ?
C281 C280 C279 122.7(7) . . ?
C281 C280 H280 118.7 . . ?
C279 C280 H280 118.7 . . ?
C276 C281 C280 117.9(6) . . ?
C276 C281 C286 122.1(5) . . ?
C280 C281 C286 120.0(6) . . ?
C283 C282 C279 109.7(7) . . ?
C283 C282 C285 110.5(10) . . ?
C279 C282 C285 111.6(7) . . ?
C283 C282 C284 109.3(8) . . ?
C279 C282 C284 106.9(8) . . ?
C285 C282 C284 108.8(9) . . ?
C282 C283 H83A 109.5 . . ?
C282 C283 H83B 109.5 . . ?
H83A C283 H83B 109.5 . . ?
C282 C283 H83C 109.5 . . ?
H83A C283 H83C 109.5 . . ?
H83B C283 H83C 109.5 . . ?
C282 C284 H84G 109.5 . . ?
C282 C284 H84H 109.5 . . ?
H84G C284 H84H 109.5 . . ?
C282 C284 H84I 109.5 . . ?
H84G C284 H84I 109.5 . . ?
H84H C284 H84I 109.5 . . ?
C282 C285 H85M 109.5 . . ?
C282 C285 H85N 109.5 . . ?
H85M C285 H85N 109.5 . . ?
C282 C285 H85O 109.5 . . ?
H85M C285 H85O 109.5 . . ?
H85N C285 H85O 109.5 . . ?
C288 C286 C281 117.5(5) . . ?
C288 C286 H86M 107.9 . . ?
C281 C286 H86M 107.9 . . ?
C288 C286 H86N 107.9 . . ?
C281 C286 H86N 107.9 . . ?
H86M C286 H86N 107.2 . . ?
O27 C287 C288 118.5(6) . . ?
O27 C287 C292 119.9(6) . . ?
C288 C287 C292 121.6(6) . . ?
C289 C288 C287 119.3(7) . . ?
C289 C288 C286 120.4(6) . . ?
C287 C288 C286 120.2(6) . . ?
C288 C289 C290 122.3(7) . . ?
C288 C289 H289 118.8 . . ?
C290 C289 H289 118.8 . . ?
C291 C290 C289 116.2(6) . . ?
C291 C290 C293 121.9(8) . . ?
C289 C290 C293 121.9(7) . . ?
C292 C291 C290 123.9(7) . . ?
C292 C291 H291 118.0 . . ?
C290 C291 H291 118.0 . . ?
C291 C292 C287 116.7(6) . . ?
C291 C292 C297 119.9(7) . . ?
C287 C292 C297 123.3(6) . . ?
C295 C293 C290 115.1(15) . . ?
C290 C293 C95X 108.9(16) . . ?
C290 C293 C96X 114.3(14) . . ?
C95X C293 C96X 110.8(15) . . ?
C295 C293 C294 111.2(13) . . ?
C290 C293 C294 109.7(10) . . ?
C290 C293 C94X 103.4(10) . . ?
C95X C293 C94X 104.6(13) . . ?
C96X C293 C94X 114.1(14) . . ?
C295 C293 C296 106.8(11) . . ?
C290 C293 C296 106.7(11) . . ?
C294 C293 C296 107.0(14) . . ?
C293 C294 H94A 109.5 . . ?
C293 C294 H94B 109.5 . . ?
H94A C294 H94B 109.5 . . ?
C293 C294 H94C 109.5 . . ?
H94A C294 H94C 109.5 . . ?
H94B C294 H94C 109.5 . . ?
C293 C295 H95D 109.5 . . ?
C293 C295 H95E 109.5 . . ?
H95D C295 H95E 109.5 . . ?
C293 C295 H95F 109.5 . . ?
H95D C295 H95F 109.5 . . ?
H95E C295 H95F 109.5 . . ?
C293 C296 H96G 109.5 . . ?
C293 C296 H96H 109.5 . . ?
H96G C296 H96H 109.5 . . ?
C293 C296 H96I 109.5 . . ?
H96G C296 H96I 109.5 . . ?
H96H C296 H96I 109.5 . . ?
C293 C94X H94D 109.5 . . ?
C293 C94X H94E 109.5 . . ?
H94D C94X H94E 109.5 . . ?
C293 C94X H94F 109.5 . . ?
H94D C94X H94F 109.5 . . ?
H94E C94X H94F 109.5 . . ?
C293 C95X H95G 109.5 . . ?
C293 C95X H95H 109.5 . . ?
H95G C95X H95H 109.5 . . ?
C293 C95X H95I 109.5 . . ?
H95G C95X H95I 109.5 . . ?
H95H C95X H95I 109.5 . . ?
C293 C96X H96J 109.5 . . ?
C293 C96X H96K 109.5 . . ?
H96J C96X H96K 109.5 . . ?
C293 C96X H96L 109.5 . . ?
H96J C96X H96L 109.5 . . ?
H96K C96X H96L 109.5 . . ?
C292 C297 C299 111.3(5) . . ?
C292 C297 H97G 109.4 . . ?
C299 C297 H97G 109.4 . . ?
C292 C297 H97H 109.4 . . ?
C299 C297 H97H 109.4 . . ?
H97G C297 H97H 108.0 . . ?
O28 C298 C299 117.4(5) . . ?
O28 C298 C303 118.1(5) . . ?
C299 C298 C303 124.4(5) . . ?
C298 C299 C300 118.1(6) . . ?
C298 C299 C297 121.1(5) . . ?
C300 C299 C297 120.8(6) . . ?
C299 C300 C301 120.2(7) . . ?
C299 C300 H300 119.9 . . ?
C301 C300 H300 119.9 . . ?
C302 C301 C300 118.8(7) . . ?
C302 C301 C304 124.9(8) . . ?
C300 C301 C304 116.2(9) . . ?
C301 C302 C303 123.4(8) . . ?
C301 C302 H302 118.3 . . ?
C303 C302 H302 118.3 . . ?
C298 C303 C302 114.8(6) . . ?
C298 C303 C308 123.2(5) . . ?
C302 C303 C308 122.0(6) . . ?
C305 C304 C306 107.2(11) . . ?
C305 C304 C301 106.1(11) . . ?
C306 C304 C301 112.3(9) . . ?
C305 C304 C307 110.5(13) . . ?
C306 C304 C307 106.7(12) . . ?
C301 C304 C307 114.0(10) . . ?
C304 C305 H05A 109.5 . . ?
C304 C305 H05B 109.5 . . ?
H05A C305 H05B 109.5 . . ?
C304 C305 H05C 109.5 . . ?
H05A C305 H05C 109.5 . . ?
H05B C305 H05C 109.5 . . ?
C304 C306 H06D 109.5 . . ?
C304 C306 H06E 109.5 . . ?
H06D C306 H06E 109.5 . . ?
C304 C306 H06F 109.5 . . ?
H06D C306 H06F 109.5 . . ?
H06E C306 H06F 109.5 . . ?
C304 C307 H07G 109.5 . . ?
C304 C307 H07H 109.5 . . ?
H07G C307 H07H 109.5 . . ?
C304 C307 H07I 109.5 . . ?
H07G C307 H07I 109.5 . . ?
H07H C307 H07I 109.5 . . ?
C310 C308 C303 114.8(5) . . ?
C310 C308 H08G 108.6 . . ?
C303 C308 H08G 108.6 . . ?
C310 C308 H08H 108.6 . . ?
C303 C308 H08H 108.6 . . ?
H08G C308 H08H 107.5 . . ?
C310 C309 O29 119.1(5) . . ?
C310 C309 C314 122.3(5) . . ?
O29 C309 C314 118.6(5) . . ?
C309 C310 C311 117.6(6) . . ?
C309 C310 C308 122.3(5) . . ?
C311 C310 C308 120.1(6) . . ?
C312 C311 C310 122.5(6) . . ?
C312 C311 H311 118.7 . . ?
C310 C311 H311 118.7 . . ?
C313 C312 C311 117.7(5) . . ?
C313 C312 C315 120.3(6) . . ?
C311 C312 C315 122.0(6) . . ?
C312 C313 C314 122.5(6) . . ?
C312 C313 H313 118.8 . . ?
C314 C313 H313 118.8 . . ?
C313 C314 C309 117.3(5) . . ?
C313 C314 C319 119.6(5) . . ?
C309 C314 C319 123.1(5) . . ?
C317 C315 C318 110.7(7) . . ?
C317 C315 C316 110.4(7) . . ?
C318 C315 C316 107.2(6) . . ?
C317 C315 C312 108.5(6) . . ?
C318 C315 C312 110.6(6) . . ?
C316 C315 C312 109.4(5) . . ?
C315 C316 H16A 109.5 . . ?
C315 C316 H16B 109.5 . . ?
H16A C316 H16B 109.5 . . ?
C315 C316 H16C 109.5 . . ?
H16A C316 H16C 109.5 . . ?
H16B C316 H16C 109.5 . . ?
C315 C317 H17D 109.5 . . ?
C315 C317 H17E 109.5 . . ?
H17D C317 H17E 109.5 . . ?
C315 C317 H17F 109.5 . . ?
H17D C317 H17F 109.5 . . ?
H17E C317 H17F 109.5 . . ?
C315 C318 H18J 109.5 . . ?
C315 C318 H18K 109.5 . . ?
H18J C318 H18K 109.5 . . ?
C315 C318 H18L 109.5 . . ?
H18J C318 H18L 109.5 . . ?
H18K C318 H18L 109.5 . . ?
C321 C319 C314 112.2(5) . . ?
C321 C319 H19P 109.2 . . ?
C314 C319 H19P 109.2 . . ?
C321 C319 H19Q 109.2 . . ?
C314 C319 H19Q 109.2 . . ?
H19P C319 H19Q 107.9 . . ?
O30 C320 C325 118.8(5) . . ?
O30 C320 C321 119.2(5) . . ?
C325 C320 C321 122.0(5) . . ?
C322 C321 C320 117.0(5) . . ?
C322 C321 C319 121.3(5) . . ?
C320 C321 C319 121.7(5) . . ?
C321 C322 C323 123.5(6) . . ?
C321 C322 H322 118.3 . . ?
C323 C322 H322 118.3 . . ?
C324 C323 C322 116.5(6) . . ?
C324 C323 C326 123.1(6) . . ?
C322 C323 C326 120.4(6) . . ?
C325 C324 C323 122.9(6) . . ?
C325 C324 H324 118.5 . . ?
C323 C324 H324 118.5 . . ?
C324 C325 C320 117.9(6) . . ?
C324 C325 C330 121.3(5) . . ?
C320 C325 C330 120.7(5) . . ?
C323 C326 C328 109.1(6) . . ?
C323 C326 C327 111.8(6) . . ?
C328 C326 C327 108.4(7) . . ?
C323 C326 C329 109.3(6) . . ?
C328 C326 C329 110.4(7) . . ?
C327 C326 C329 107.7(6) . . ?
C326 C327 H27A 109.5 . . ?
C326 C327 H27B 109.5 . . ?
H27A C327 H27B 109.5 . . ?
C326 C327 H27C 109.5 . . ?
H27A C327 H27C 109.5 . . ?
H27B C327 H27C 109.5 . . ?
C326 C328 H28D 109.5 . . ?
C326 C328 H28E 109.5 . . ?
H28D C328 H28E 109.5 . . ?
C326 C328 H28F 109.5 . . ?
H28D C328 H28F 109.5 . . ?
H28E C328 H28F 109.5 . . ?
C326 C329 H29G 109.5 . . ?
C326 C329 H29H 109.5 . . ?
H29G C329 H29H 109.5 . . ?
C326 C329 H29I 109.5 . . ?
H29G C329 H29I 109.5 . . ?
H29H C329 H29I 109.5 . . ?
C325 C330 C332 114.8(5) . . ?
C325 C330 H30J 108.6 . . ?
C332 C330 H30J 108.6 . . ?
C325 C330 H30K 108.6 . . ?
C332 C330 H30K 108.6 . . ?
H30J C330 H30K 107.6 . . ?
O31 C331 C336 121.1(5) . . ?
O31 C331 C332 119.3(5) . . ?
C336 C331 C332 119.6(6) . . ?
C333 C332 C331 118.7(5) . . ?
C333 C332 C330 123.1(6) . . ?
C331 C332 C330 118.1(5) . . ?
C332 C333 C334 123.7(6) . . ?
C332 C333 H333 118.1 . . ?
C334 C333 H333 118.1 . . ?
C333 C334 C335 116.4(6) . . ?
C333 C334 C337 121.5(6) . . ?
C335 C334 C337 122.0(6) . . ?
C336 C335 C334 122.7(6) . . ?
C336 C335 H335 118.7 . . ?
C334 C335 H335 118.7 . . ?
C335 C336 C331 118.9(6) . . ?
C335 C336 C341 120.4(6) . . ?
C331 C336 C341 120.7(6) . . ?
C338 C337 C339 111.9(10) . . ?
C338 C337 C334 114.8(8) . . ?
C339 C337 C334 113.6(6) . . ?
C338 C337 C340 106.6(13) . . ?
C339 C337 C340 102.7(9) . . ?
C334 C337 C340 106.2(7) . . ?
C337 C338 H38A 109.5 . . ?
C337 C338 H38B 109.5 . . ?
H38A C338 H38B 109.5 . . ?
C337 C338 H38C 109.5 . . ?
H38A C338 H38C 109.5 . . ?
H38B C338 H38C 109.5 . . ?
C337 C339 H39D 109.5 . . ?
C337 C339 H39E 109.5 . . ?
H39D C339 H39E 109.5 . . ?
C337 C339 H39F 109.5 . . ?
H39D C339 H39F 109.5 . . ?
H39E C339 H39F 109.5 . . ?
C337 C340 H40G 109.5 . . ?
C337 C340 H40H 109.5 . . ?
H40G C340 H40H 109.5 . . ?
C337 C340 H40I 109.5 . . ?
H40G C340 H40I 109.5 . . ?
H40H C340 H40I 109.5 . . ?
C343 C341 C336 110.4(5) . . ?
C343 C341 H41J 109.6 . . ?
C336 C341 H41J 109.6 . . ?
C343 C341 H41K 109.6 . . ?
C336 C341 H41K 109.6 . . ?
H41J C341 H41K 108.1 . . ?
O32 C342 C343 119.2(5) . . ?
O32 C342 C347 119.9(5) . . ?
C343 C342 C347 120.9(6) . . ?
C344 C343 C342 118.8(6) . . ?
C344 C343 C341 121.7(6) . . ?
C342 C343 C341 119.4(6) . . ?
C345 C344 C343 122.5(6) . . ?
C345 C344 H344 118.8 . . ?
C343 C344 H344 118.8 . . ?
C344 C345 C346 117.0(6) . . ?
C344 C345 C348 120.4(6) . . ?
C346 C345 C348 122.6(6) . . ?
C345 C346 C347 123.2(6) . . ?
C345 C346 H346 118.4 . . ?
C347 C346 H346 118.4 . . ?
C346 C347 C342 117.5(5) . . ?
C346 C347 C352 120.6(5) . . ?
C342 C347 C352 121.8(5) . . ?
C349 C348 C350 110.2(7) . . ?
C349 C348 C345 112.5(6) . . ?
C350 C348 C345 109.8(7) . . ?
C349 C348 C351 106.7(7) . . ?
C350 C348 C351 109.5(7) . . ?
C345 C348 C351 108.0(6) . . ?
C348 C349 H49A 109.5 . . ?
C348 C349 H49B 109.5 . . ?
H49A C349 H49B 109.5 . . ?
C348 C349 H49C 109.5 . . ?
H49A C349 H49C 109.5 . . ?
H49B C349 H49C 109.5 . . ?
C348 C350 H50D 109.5 . . ?
C348 C350 H50E 109.5 . . ?
H50D C350 H50E 109.5 . . ?
C348 C350 H50F 109.5 . . ?
H50D C350 H50F 109.5 . . ?
H50E C350 H50F 109.5 . . ?
C348 C351 H51J 109.5 . . ?
C348 C351 H51K 109.5 . . ?
H51J C351 H51K 109.5 . . ?
C348 C351 H51L 109.5 . . ?
H51J C351 H51L 109.5 . . ?
H51K C351 H51L 109.5 . . ?
C266 C352 C347 112.5(6) . . ?
C266 C352 H52P 109.1 . . ?
C347 C352 H52P 109.1 . . ?
C266 C352 H52Q 109.1 . . ?
C347 C352 H52Q 109.1 . . ?
H52P C352 H52Q 107.8 . . ?
F6 Na1 N5 146.8(5) . . ?
F6 Na1 N9 97.4(4) . . ?
N5 Na1 N9 94.3(6) . . ?
F25 Na2 F28 88.6(4) . . ?
F25 Na2 N11 103.2(5) . . ?
F28 Na2 N11 103.7(5) . . ?
F28 Na3 F24 80.1(5) . . ?
F28 Na3 F40 66.1(3) . . ?
F24 Na3 F40 133.5(6) . . ?
F28 Na3 F36 66.2(4) . . ?
F24 Na3 F36 74.7(4) . . ?
F40 Na3 F36 63.1(3) . . ?
F28 Na3 F32 143.0(7) . . ?
F24 Na3 F32 63.3(3) . . ?
F40 Na3 F32 145.4(6) . . ?
F36 Na3 F32 106.2(5) . . ?
F28 Na3 F25 89.7(4) . . ?
F24 Na3 F25 152.2(6) . . ?
F40 Na3 F25 61.5(3) . . ?
F36 Na3 F25 124.5(5) . . ?
F32 Na3 F25 120.3(6) . . ?
F28 Na3 F21 144.0(6) . . ?
F24 Na3 F21 110.9(5) . . ?
F40 Na3 F21 115.3(5) . . ?
F36 Na3 F21 148.9(6) . . ?
F32 Na3 F21 56.0(3) . . ?
F25 Na3 F21 64.4(4) . . ?
F28 Na3 F33 120.8(5) . . ?
F24 Na3 F33 151.0(5) . . ?
F40 Na3 F33 55.7(3) . . ?
F36 Na3 F33 94.6(4) . . ?
F32 Na3 F33 95.3(4) . . ?
F25 Na3 F33 54.8(3) . . ?
F21 Na3 F33 65.3(3) . . ?
F28 Na3 Ti16 36.4(2) . . ?
F24 Na3 Ti16 95.0(5) . . ?
F40 Na3 Ti16 39.4(2) . . ?
F36 Na3 Ti16 39.8(2) . . ?
F32 Na3 Ti16 145.6(5) . . ?
F25 Na3 Ti16 91.6(3) . . ?
F21 Na3 Ti16 153.9(5) . . ?
F33 Na3 Ti16 93.1(4) . . ?
F28 Na3 Ti13 89.0(4) . . ?
F24 Na3 Ti13 167.2(5) . . ?
F40 Na3 Ti13 34.08(19) . . ?
F36 Na3 Ti13 95.0(4) . . ?
F32 Na3 Ti13 128.0(5) . . ?
F25 Na3 Ti13 32.57(17) . . ?
F21 Na3 Ti13 81.8(4) . . ?
F33 Na3 Ti13 34.89(16) . . ?
Ti16 Na3 Ti13 72.2(3) . . ?
F28 Na3 Ti12 111.5(5) . . ?
F24 Na3 Ti12 32.47(18) . . ?
F40 Na3 Ti12 142.1(5) . . ?
F36 Na3 Ti12 81.0(3) . . ?
F32 Na3 Ti12 33.94(17) . . ?
F25 Na3 Ti12 152.8(5) . . ?
F21 Na3 Ti12 88.9(3) . . ?
F33 Na3 Ti12 120.3(4) . . ?
Ti16 Na3 Ti12 115.6(4) . . ?
Ti13 Na3 Ti12 154.9(4) . . ?
F28 Na3 Ti11 96.0(5) . . ?
F24 Na3 Ti11 74.3(3) . . ?
F40 Na3 Ti11 78.4(4) . . ?
F36 Na3 Ti11 30.18(17) . . ?
F32 Na3 Ti11 79.6(3) . . ?
F25 Na3 Ti11 132.8(5) . . ?
F21 Na3 Ti11 119.8(4) . . ?
F33 Na3 Ti11 83.0(3) . . ?
Ti16 Na3 Ti11 68.4(3) . . ?
Ti13 Na3 Ti11 100.6(3) . . ?
Ti12 Na3 Ti11 64.1(2) . . ?
F21 Na4 F24 107.5(5) . . ?
F21 Na4 F25 66.4(4) . . ?
F24 Na4 F25 124.2(6) . . ?
F21 Na4 F28 125.8(6) . . ?
F24 Na4 F28 63.9(3) . . ?
F25 Na4 F28 76.1(4) . . ?
N1 C353 C354 172.5(11) . . ?
C353 C354 H54I 109.5 . . ?
C353 C354 H54J 109.5 . . ?
H54I C354 H54J 109.5 . . ?
C353 C354 H54K 109.5 . . ?
H54I C354 H54K 109.5 . . ?
H54J C354 H54K 109.5 . . ?
N2 C355 C356 175.2(14) . . ?
C355 C356 H56A 109.5 . . ?
C355 C356 H56B 109.5 . . ?
H56A C356 H56B 109.5 . . ?
C355 C356 H56C 109.5 . . ?
H56A C356 H56C 109.5 . . ?
H56B C356 H56C 109.5 . . ?
N3 C357 C358 178.9(10) . . ?
C357 C358 H58A 109.5 . . ?
C357 C358 H58B 109.5 . . ?
H58A C358 H58B 109.5 . . ?
C357 C358 H58C 109.5 . . ?
H58A C358 H58C 109.5 . . ?
H58B C358 H58C 109.5 . . ?
N4 C359 C360 178.0(12) . . ?
C359 C360 H60A 109.5 . . ?
C359 C360 H60B 109.5 . . ?
H60A C360 H60B 109.5 . . ?
C359 C360 H60C 109.5 . . ?
H60A C360 H60C 109.5 . . ?
H60B C360 H60C 109.5 . . ?
C361 N5 Na1 162.2(16) . . ?
N5 C361 C362 175(2) . . ?
C361 C362 H62G 109.5 . . ?
C361 C362 H62H 109.5 . . ?
H62G C362 H62H 109.5 . . ?
C361 C362 H62I 109.5 . . ?
H62G C362 H62I 109.5 . . ?
H62H C362 H62I 109.5 . . ?
N6 C363 C364 160(3) . . ?
C363 C364 H64L 109.5 . . ?
C363 C364 H64M 109.5 . . ?
H64L C364 H64M 109.5 . . ?
C363 C364 H64N 109.5 . . ?
H64L C364 H64N 109.5 . . ?
H64M C364 H64N 109.5 . . ?
N6 C63Y C64Y 154(3) . . ?
C63Y C64Y H64O 109.5 . . ?
C63Y C64Y H64P 109.5 . . ?
H64O C64Y H64P 109.5 . . ?
C63Y C64Y H64Q 109.5 . . ?
H64O C64Y H64Q 109.5 . . ?
H64P C64Y H64Q 109.5 . . ?
N7 C365 C366 174.9(18) . . ?
C365 C366 H66C 109.5 . . ?
C365 C366 H66D 109.5 . . ?
H66C C366 H66D 109.5 . . ?
C365 C366 H66E 109.5 . . ?
H66C C366 H66E 109.5 . . ?
H66D C366 H66E 109.5 . . ?
N8 C367 C368 176.2(19) . . ?
C367 C368 H68A 109.5 . . ?
C367 C368 H68B 109.5 . . ?
H68A C368 H68B 109.5 . . ?
C367 C368 H68C 109.5 . . ?
H68A C368 H68C 109.5 . . ?
H68B C368 H68C 109.5 . . ?
N8 C67X C68X 174(2) . . ?
C67X C68X H68D 109.5 . . ?
C67X C68X H68E 109.5 . . ?
H68D C68X H68E 109.5 . . ?
C67X C68X H68F 109.5 . . ?
H68D C68X H68F 109.5 . . ?
H68E C68X H68F 109.5 . . ?
C369 N9 Na1 109.9(12) . . ?
N9 C369 C370 148.9(18) . . ?
C369 C370 H37A 109.5 . . ?
C369 C370 H37B 109.5 . . ?
H37A C370 H37B 109.5 . . ?
C369 C370 H37C 109.5 . . ?
H37A C370 H37C 109.5 . . ?
H37B C370 H37C 109.5 . . ?
N10 C371 C372 158(2) . . ?
C371 C372 H72D 109.5 . . ?
C371 C372 H72E 109.5 . . ?
H72D C372 H72E 109.5 . . ?
C371 C372 H72F 109.5 . . ?
H72D C372 H72F 109.5 . . ?
H72E C372 H72F 109.5 . . ?
C373 N11 Na2 163.9(17) . . ?
N11 C373 C374 177(3) . . ?
C373 C374 H74J 109.5 . . ?
C373 C374 H74K 109.5 . . ?
H74J C374 H74K 109.5 . . ?
C373 C374 H74L 109.5 . . ?
H74J C374 H74L 109.5 . . ?
H74K C374 H74L 109.5 . . ?
N12 C375 C376 179(4) . . ?
C375 C376 H76F 109.5 . . ?
C375 C376 H76G 109.5 . . ?
H76F C376 H76G 109.5 . . ?
C375 C376 H76H 109.5 . . ?
H76F C376 H76H 109.5 . . ?
H76G C376 H76H 109.5 . . ?
N13 C377 C378 172.4(19) . . ?
C377 C378 H78A 109.5 . . ?
C377 C378 H78B 109.5 . . ?
H78A C378 H78B 109.5 . . ?
C377 C378 H78C 109.5 . . ?
H78A C378 H78C 109.5 . . ?
H78B C378 H78C 109.5 . . ?
N14 C379 C380 156(3) . . ?
C379 C380 H80A 109.5 . . ?
C379 C380 H80B 109.5 . . ?
H80A C380 H80B 109.5 . . ?
C379 C380 H80C 109.5 . . ?
H80A C380 H80C 109.5 . . ?
H80B C380 H80C 109.5 . . ?
N15 C381 C382 166(2) . . ?
C381 C382 H82A 109.5 . . ?
C381 C382 H82B 109.5 . . ?
H82A C382 H82B 109.5 . . ?
C381 C382 H82C 109.5 . . ?
H82A C382 H82C 109.5 . . ?
H82B C382 H82C 109.5 . . ?
N16 C383 C384 175(2) . . ?
C383 C384 H84J 109.5 . . ?
C383 C384 H84K 109.5 . . ?
H84J C384 H84K 109.5 . . ?
C383 C384 H84L 109.5 . . ?
H84J C384 H84L 109.5 . . ?
H84K C384 H84L 109.5 . . ?
N17 C385 C386 174(3) . . ?
C385 C386 H86O 109.5 . . ?
C385 C386 H86P 109.5 . . ?
H86O C386 H86P 109.5 . . ?
C385 C386 H86Q 109.5 . . ?
H86O C386 H86Q 109.5 . . ?
H86P C386 H86Q 109.5 . . ?
N18 C387 C388 157(3) . . ?
C387 C388 H88C 109.5 . . ?
C387 C388 H88D 109.5 . . ?
H88C C388 H88D 109.5 . . ?
C387 C388 H88E 109.5 . . ?
H88C C388 H88E 109.5 . . ?
H88D C388 H88E 109.5 . . ?
N19 C389 C390 145.3(19) . . ?
C389 C390 H90A 109.5 . . ?
C389 C390 H90B 109.5 . . ?
H90A C390 H90B 109.5 . . ?
C389 C390 H90C 109.5 . . ?
H90A C390 H90C 109.5 . . ?
H90B C390 H90C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 4.9(18) . . . . ?
F1 Ti1 O1 C1 101.9(18) . . . . ?
F12 Ti1 O1 C1 -170.3(18) . . . . ?
F2 Ti1 O1 C1 -87.2(18) . . . . ?
O1 Ti1 O2 C12 36.8(5) . . . . ?
F1 Ti1 O2 C12 -60.2(5) . . . . ?
F12 Ti1 O2 C12 -170.7(8) . . . . ?
F9 Ti1 O2 C12 -146.7(5) . . . . ?
F2 Ti1 O2 C12 130.7(5) . . . . ?
O4 Ti2 O3 C23 11.0(7) . . . . ?
F9 Ti2 O3 C23 -81.6(7) . . . . ?
F14 Ti2 O3 C23 108.8(7) . . . . ?
F13 Ti2 O3 C23 -169.2(7) . . . . ?
O3 Ti2 O4 C34 -10.4(9) . . . . ?
F9 Ti2 O4 C34 82.8(9) . . . . ?
F14 Ti2 O4 C34 -103.2(9) . . . . ?
F10 Ti2 O4 C34 168.0(9) . . . . ?
O6 Ti3 O5 C45 28.8(7) . . . . ?
F15 Ti3 O5 C45 122.9(6) . . . . ?
F11 Ti3 O5 C45 -63.1(7) . . . . ?
F10 Ti3 O5 C45 -151.2(6) . . . . ?
O5 Ti3 O6 C56 -30.9(9) . . . . ?
F15 Ti3 O6 C56 -128.3(9) . . . . ?
F11 Ti3 O6 C56 63.3(9) . . . . ?
F16 Ti3 O6 C56 146.0(9) . . . . ?
O8 Ti4 O7 C67 -45.1(6) . . . . ?
F3 Ti4 O7 C67 -143.8(6) . . . . ?
F12 Ti4 O7 C67 87.2(10) . . . . ?
F11 Ti4 O7 C67 132.0(6) . . . . ?
F4 Ti4 O7 C67 46.0(6) . . . . ?
O7 Ti4 O8 C78 33.3(11) . . . . ?
F3 Ti4 O8 C78 133.3(11) . . . . ?
F12 Ti4 O8 C78 -137.8(11) . . . . ?
F4 Ti4 O8 C78 -55.7(11) . . . . ?
O10 Ti5 O9 C89 -36.0(6) . . . . ?
F17 Ti5 O9 C89 53.7(6) . . . . ?
F20 Ti5 O9 C89 136.4(6) . . . . ?
F5 Ti5 O9 C89 -133.3(6) . . . . ?
O9 Ti5 O10 C100 33.5(9) . . . . ?
F17 Ti5 O10 C100 -59.3(9) . . . . ?
F20 Ti5 O10 C100 -97.8(13) . . . . ?
F5 Ti5 O10 C100 131.2(9) . . . . ?
F13 Ti5 O10 C100 -146.6(9) . . . . ?
O12 Ti6 O11 C111 34.5(7) . . . . ?
F14 Ti6 O11 C111 -54.1(7) . . . . ?
F17 Ti6 O11 C111 -139.8(7) . . . . ?
F6 Ti6 O11 C111 132.0(7) . . . . ?
O11 Ti6 O12 C122 -43.2(7) . . . . ?
F18 Ti6 O12 C122 131.2(7) . . . . ?
F14 Ti6 O12 C122 48.7(7) . . . . ?
F6 Ti6 O12 C122 -144.8(7) . . . . ?
O14 Ti7 O13 C133 51.9(5) . . . . ?
F7 Ti7 O13 C133 154.5(5) . . . . ?
F18 Ti7 O13 C133 -121.2(5) . . . . ?
F15 Ti7 O13 C133 -38.7(5) . . . . ?
F19 Ti7 O13 C133 -75.9(8) . . . . ?
O13 Ti7 O14 C144 -44.7(8) . . . . ?
F7 Ti7 O14 C144 -144.2(8) . . . . ?
F18 Ti7 O14 C144 98.4(11) . . . . ?
F15 Ti7 O14 C144 42.2(8) . . . . ?
F19 Ti7 O14 C144 125.1(8) . . . . ?
O16 Ti8 O15 C155 -38.7(5) . . . . ?
F8 Ti8 O15 C155 -137.8(5) . . . . ?
F19 Ti8 O15 C155 52.6(5) . . . . ?
F16 Ti8 O15 C155 136.1(5) . . . . ?
O15 Ti8 O16 C166 -0.8(16) . . . . ?
F8 Ti8 O16 C166 93.3(16) . . . . ?
F19 Ti8 O16 C166 -91.9(16) . . . . ?
Ti1 O1 C1 C2 -163.2(15) . . . . ?
Ti1 O1 C1 C6 17(2) . . . . ?
O1 C1 C2 C3 177.4(5) . . . . ?
C6 C1 C2 C3 -2.4(9) . . . . ?
O1 C1 C2 C88 1.1(8) . . . . ?
C6 C1 C2 C88 -178.6(5) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C88 C2 C3 C4 177.7(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C2 C3 C4 C7 179.2(6) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C7 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C1 -0.5(9) . . . . ?
C4 C5 C6 C11 -178.9(6) . . . . ?
O1 C1 C6 C5 -177.9(5) . . . . ?
C2 C1 C6 C5 1.9(9) . . . . ?
O1 C1 C6 C11 0.6(8) . . . . ?
C2 C1 C6 C11 -179.6(5) . . . . ?
C5 C4 C7 C8 -167.1(6) . . . . ?
C3 C4 C7 C8 13.6(9) . . . . ?
C5 C4 C7 C10 -46.2(9) . . . . ?
C3 C4 C7 C10 134.5(7) . . . . ?
C5 C4 C7 C9 72.6(8) . . . . ?
C3 C4 C7 C9 -106.7(7) . . . . ?
C5 C6 C11 C13 100.3(7) . . . . ?
C1 C6 C11 C13 -78.0(7) . . . . ?
Ti1 O2 C12 C17 111.4(6) . . . . ?
Ti1 O2 C12 C13 -68.0(7) . . . . ?
O2 C12 C13 C14 177.3(5) . . . . ?
C17 C12 C13 C14 -2.0(8) . . . . ?
O2 C12 C13 C11 -3.2(8) . . . . ?
C17 C12 C13 C11 177.5(5) . . . . ?
C6 C11 C13 C14 -79.4(7) . . . . ?
C6 C11 C13 C12 101.2(7) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C11 C13 C14 C15 -178.5(6) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C13 C14 C15 C18 173.3(11) . . . . ?
C13 C14 C15 C18X -170(2) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C18 C15 C16 C17 -172.5(12) . . . . ?
C18X C15 C16 C17 172.2(17) . . . . ?
C15 C16 C17 C12 -2.0(9) . . . . ?
C15 C16 C17 C22 179.7(6) . . . . ?
O2 C12 C17 C16 -176.8(5) . . . . ?
C13 C12 C17 C16 2.5(8) . . . . ?
O2 C12 C17 C22 1.5(8) . . . . ?
C13 C12 C17 C22 -179.1(5) . . . . ?
C14 C15 C18 C19 19.0(17) . . . . ?
C16 C15 C18 C19 -167.7(11) . . . . ?
C14 C15 C18 C21 137.6(11) . . . . ?
C16 C15 C18 C21 -49.1(16) . . . . ?
C14 C15 C18 C20 -103.7(12) . . . . ?
C16 C15 C18 C20 69.5(14) . . . . ?
C14 C15 C18X C19X 1(3) . . . . ?
C16 C15 C18X C19X -168(2) . . . . ?
C14 C15 C18X C20X -122(2) . . . . ?
C16 C15 C18X C20X 69(2) . . . . ?
C14 C15 C18X C21X 118(2) . . . . ?
C16 C15 C18X C21X -52(2) . . . . ?
C16 C17 C22 C24 -100.0(6) . . . . ?
C12 C17 C22 C24 81.7(6) . . . . ?
Ti2 O3 C23 C24 131.5(6) . . . . ?
Ti2 O3 C23 C28 -50.5(9) . . . . ?
O3 C23 C24 C25 -179.2(5) . . . . ?
C28 C23 C24 C25 2.9(8) . . . . ?
O3 C23 C24 C22 2.1(8) . . . . ?
C28 C23 C24 C22 -175.8(5) . . . . ?
C17 C22 C24 C23 -132.8(5) . . . . ?
C17 C22 C24 C25 48.5(7) . . . . ?
C23 C24 C25 C26 -2.3(8) . . . . ?
C22 C24 C25 C26 176.5(5) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C24 C25 C26 C29 179.0(6) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C29 C26 C27 C28 -177.6(6) . . . . ?
C26 C27 C28 C23 -0.3(9) . . . . ?
C26 C27 C28 C33 176.5(5) . . . . ?
O3 C23 C28 C27 -179.6(5) . . . . ?
C24 C23 C28 C27 -1.7(8) . . . . ?
O3 C23 C28 C33 3.8(8) . . . . ?
C24 C23 C28 C33 -178.4(5) . . . . ?
C27 C26 C29 C30 -120.2(8) . . . . ?
C25 C26 C29 C30 61.3(9) . . . . ?
C27 C26 C29 C31 117.7(7) . . . . ?
C25 C26 C29 C31 -60.8(8) . . . . ?
C27 C26 C29 C32 1.4(10) . . . . ?
C25 C26 C29 C32 -177.1(7) . . . . ?
C27 C28 C33 C35 -85.8(6) . . . . ?
C23 C28 C33 C35 90.8(7) . . . . ?
Ti2 O4 C34 C39 -127.4(8) . . . . ?
Ti2 O4 C34 C35 52.2(12) . . . . ?
O4 C34 C35 C36 176.1(5) . . . . ?
C39 C34 C35 C36 -4.2(8) . . . . ?
O4 C34 C35 C33 -8.5(7) . . . . ?
C39 C34 C35 C33 171.2(5) . . . . ?
C28 C33 C35 C36 92.5(6) . . . . ?
C28 C33 C35 C34 -82.6(6) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C33 C35 C36 C37 -174.4(6) . . . . ?
C35 C36 C37 C38 2.2(10) . . . . ?
C35 C36 C37 C40 -175.4(7) . . . . ?
C36 C37 C38 C39 -2.4(10) . . . . ?
C40 C37 C38 C39 175.4(7) . . . . ?
O4 C34 C39 C38 -176.2(5) . . . . ?
C35 C34 C39 C38 4.2(8) . . . . ?
O4 C34 C39 C44 8.4(8) . . . . ?
C35 C34 C39 C44 -171.2(5) . . . . ?
C37 C38 C39 C34 -0.7(9) . . . . ?
C37 C38 C39 C44 174.7(6) . . . . ?
C38 C37 C40 C42 48.2(12) . . . . ?
C36 C37 C40 C42 -134.2(9) . . . . ?
C38 C37 C40 C43 -72.2(10) . . . . ?
C36 C37 C40 C43 105.3(9) . . . . ?
C38 C37 C40 C41 168.6(7) . . . . ?
C36 C37 C40 C41 -13.9(12) . . . . ?
C34 C39 C44 C46 -119.9(6) . . . . ?
C38 C39 C44 C46 64.8(7) . . . . ?
Ti3 O5 C45 C46 121.0(6) . . . . ?
Ti3 O5 C45 C50 -59.5(9) . . . . ?
O5 C45 C46 C47 -177.6(5) . . . . ?
C50 C45 C46 C47 2.9(9) . . . . ?
O5 C45 C46 C44 2.8(8) . . . . ?
C50 C45 C46 C44 -176.7(5) . . . . ?
C39 C44 C46 C47 -83.8(7) . . . . ?
C39 C44 C46 C45 95.8(6) . . . . ?
C45 C46 C47 C48 -3.1(10) . . . . ?
C44 C46 C47 C48 176.5(6) . . . . ?
C46 C47 C48 C49 1.4(10) . . . . ?
C46 C47 C48 C51 -177.2(7) . . . . ?
C47 C48 C49 C50 0.4(10) . . . . ?
C51 C48 C49 C50 179.0(7) . . . . ?
C48 C49 C50 C45 -0.6(10) . . . . ?
C48 C49 C50 C55 177.7(6) . . . . ?
O5 C45 C50 C49 179.4(5) . . . . ?
C46 C45 C50 C49 -1.1(9) . . . . ?
O5 C45 C50 C55 1.2(8) . . . . ?
C46 C45 C50 C55 -179.3(5) . . . . ?
C49 C48 C51 C53X 171.3(16) . . . . ?
C47 C48 C51 C53X -10.2(17) . . . . ?
C49 C48 C51 C53 125.7(10) . . . . ?
C47 C48 C51 C53 -55.8(11) . . . . ?
C49 C48 C51 C54 -0.3(14) . . . . ?
C47 C48 C51 C54 178.2(11) . . . . ?
C49 C48 C51 C52X -63.8(13) . . . . ?
C47 C48 C51 C52X 114.7(12) . . . . ?
C49 C48 C51 C54X 49.4(15) . . . . ?
C47 C48 C51 C54X -132.1(14) . . . . ?
C49 C48 C51 C52 -121.3(10) . . . . ?
C47 C48 C51 C52 57.2(11) . . . . ?
C49 C50 C55 C57 -86.5(7) . . . . ?
C45 C50 C55 C57 91.7(7) . . . . ?
Ti3 O6 C56 C57 62.0(11) . . . . ?
Ti3 O6 C56 C61 -119.6(8) . . . . ?
O6 C56 C57 C58 -179.0(5) . . . . ?
C61 C56 C57 C58 2.7(9) . . . . ?
O6 C56 C57 C55 -3.4(8) . . . . ?
C61 C56 C57 C55 178.2(5) . . . . ?
C50 C55 C57 C58 89.6(7) . . . . ?
C50 C55 C57 C56 -85.8(7) . . . . ?
C56 C57 C58 C59 -0.9(9) . . . . ?
C55 C57 C58 C59 -176.5(6) . . . . ?
C57 C58 C59 C60 -0.8(10) . . . . ?
C57 C58 C59 C62 177.2(7) . . . . ?
C58 C59 C60 C61 1.0(10) . . . . ?
C62 C59 C60 C61 -177.1(7) . . . . ?
C59 C60 C61 C56 0.6(10) . . . . ?
C59 C60 C61 C66 -179.0(6) . . . . ?
O6 C56 C61 C60 179.1(5) . . . . ?
C57 C56 C61 C60 -2.5(9) . . . . ?
O6 C56 C61 C66 -1.2(8) . . . . ?
C57 C56 C61 C66 177.1(5) . . . . ?
C60 C59 C62 C63 -178.2(11) . . . . ?
C58 C59 C62 C63 3.9(13) . . . . ?
C60 C59 C62 C65X 12.3(16) . . . . ?
C58 C59 C62 C65X -165.6(14) . . . . ?
C60 C59 C62 C63X -121.9(13) . . . . ?
C58 C59 C62 C63X 60.2(14) . . . . ?
C60 C59 C62 C65 -53.7(10) . . . . ?
C58 C59 C62 C65 128.4(9) . . . . ?
C60 C59 C62 C64 59.3(12) . . . . ?
C58 C59 C62 C64 -118.7(11) . . . . ?
C60 C59 C62 C64X 128.4(11) . . . . ?
C58 C59 C62 C64X -49.5(12) . . . . ?
C60 C61 C66 C68 -42.9(8) . . . . ?
C56 C61 C66 C68 137.4(6) . . . . ?
Ti4 O7 C67 C72 69.8(9) . . . . ?
Ti4 O7 C67 C68 -108.3(7) . . . . ?
O7 C67 C68 C69 175.3(6) . . . . ?
C72 C67 C68 C69 -2.8(11) . . . . ?
O7 C67 C68 C66 -5.5(10) . . . . ?
C72 C67 C68 C66 176.4(6) . . . . ?
C61 C66 C68 C69 103.3(8) . . . . ?
C61 C66 C68 C67 -75.9(8) . . . . ?
C67 C68 C69 C70 0.5(12) . . . . ?
C66 C68 C69 C70 -178.7(7) . . . . ?
C68 C69 C70 C71 3.7(13) . . . . ?
C68 C69 C70 C73 -176.7(9) . . . . ?
C69 C70 C71 C72 -6.0(13) . . . . ?
C73 C70 C71 C72 174.5(9) . . . . ?
O7 C67 C72 C71 -177.4(7) . . . . ?
C68 C67 C72 C71 0.7(11) . . . . ?
O7 C67 C72 C77 3.2(10) . . . . ?
C68 C67 C72 C77 -178.8(6) . . . . ?
C70 C71 C72 C67 3.8(12) . . . . ?
C70 C71 C72 C77 -176.7(8) . . . . ?
C69 C70 C73 C74 19.6(16) . . . . ?
C71 C70 C73 C74 -160.9(12) . . . . ?
C69 C70 C73 C75 -126.3(11) . . . . ?
C71 C70 C73 C75 53.3(14) . . . . ?
C69 C70 C73 C76 124.5(11) . . . . ?
C71 C70 C73 C76 -55.9(14) . . . . ?
C67 C72 C77 C79 -99.6(7) . . . . ?
C71 C72 C77 C79 81.0(8) . . . . ?
Ti4 O8 C78 C79 -51.5(14) . . . . ?
Ti4 O8 C78 C83 127.4(9) . . . . ?
O8 C78 C79 C80 175.6(5) . . . . ?
C83 C78 C79 C80 -3.2(9) . . . . ?
O8 C78 C79 C77 -2.5(9) . . . . ?
C83 C78 C79 C77 178.6(6) . . . . ?
C72 C77 C79 C78 87.5(7) . . . . ?
C72 C77 C79 C80 -90.6(7) . . . . ?
C78 C79 C80 C81 -0.9(9) . . . . ?
C77 C79 C80 C81 177.2(6) . . . . ?
C79 C80 C81 C82 3.6(9) . . . . ?
C79 C80 C81 C84 -176.8(6) . . . . ?
C80 C81 C82 C83 -2.3(9) . . . . ?
C84 C81 C82 C83 178.1(6) . . . . ?
C81 C82 C83 C78 -1.6(9) . . . . ?
C81 C82 C83 C88 179.1(6) . . . . ?
O8 C78 C83 C82 -174.4(5) . . . . ?
C79 C78 C83 C82 4.5(9) . . . . ?
O8 C78 C83 C88 4.9(9) . . . . ?
C79 C78 C83 C88 -176.2(6) . . . . ?
C80 C81 C84 C86 -58.6(9) . . . . ?
C82 C81 C84 C86 120.9(8) . . . . ?
C80 C81 C84 C86X -113.1(10) . . . . ?
C82 C81 C84 C86X 66.5(11) . . . . ?
C80 C81 C84 C87X 116.6(10) . . . . ?
C82 C81 C84 C87X -63.9(11) . . . . ?
C80 C81 C84 C85 70.2(9) . . . . ?
C82 C81 C84 C85 -110.2(9) . . . . ?
C80 C81 C84 C85X 1.9(11) . . . . ?
C82 C81 C84 C85X -178.5(9) . . . . ?
C80 C81 C84 C87 -176.4(7) . . . . ?
C82 C81 C84 C87 3.1(10) . . . . ?
C82 C83 C88 C2 -83.4(7) . . . . ?
C78 C83 C88 C2 97.3(7) . . . . ?
C3 C2 C88 C83 63.6(8) . . . . ?
C1 C2 C88 C83 -120.3(6) . . . . ?
Ti5 O9 C89 C90 -109.1(6) . . . . ?
Ti5 O9 C89 C94 71.1(9) . . . . ?
O9 C89 C90 C91 176.9(6) . . . . ?
C94 C89 C90 C91 -3.2(10) . . . . ?
O9 C89 C90 C176 -0.7(9) . . . . ?
C94 C89 C90 C176 179.1(6) . . . . ?
C89 C90 C91 C92 3.1(12) . . . . ?
C176 C90 C91 C92 -179.2(7) . . . . ?
C90 C91 C92 C93 -0.1(13) . . . . ?
C90 C91 C92 C95 176.9(8) . . . . ?
C91 C92 C93 C94 -2.9(13) . . . . ?
C95 C92 C93 C94 -179.9(8) . . . . ?
C92 C93 C94 C89 2.8(12) . . . . ?
C92 C93 C94 C99 -170.2(7) . . . . ?
O9 C89 C94 C93 -179.7(6) . . . . ?
C90 C89 C94 C93 0.4(10) . . . . ?
O9 C89 C94 C99 -7.0(10) . . . . ?
C90 C89 C94 C99 173.2(6) . . . . ?
C93 C92 C95 C98 -10.9(17) . . . . ?
C91 C92 C95 C98 172.2(13) . . . . ?
C93 C92 C95 C97 117.3(12) . . . . ?
C91 C92 C95 C97 -59.6(14) . . . . ?
C93 C92 C95 C96 -132.9(11) . . . . ?
C91 C92 C95 C96 50.2(14) . . . . ?
C93 C94 C99 C101 80.9(8) . . . . ?
C89 C94 C99 C101 -91.8(8) . . . . ?
Ti5 O10 C100 C105 114.6(9) . . . . ?
Ti5 O10 C100 C101 -64.4(11) . . . . ?
O10 C100 C101 C102 -179.4(5) . . . . ?
C105 C100 C101 C102 1.6(9) . . . . ?
O10 C100 C101 C99 5.3(8) . . . . ?
C105 C100 C101 C99 -173.7(6) . . . . ?
C94 C99 C101 C102 -90.2(7) . . . . ?
C94 C99 C101 C100 84.9(7) . . . . ?
C100 C101 C102 C103 -1.4(10) . . . . ?
C99 C101 C102 C103 173.9(6) . . . . ?
C101 C102 C103 C104 -0.3(11) . . . . ?
C101 C102 C103 C106 -179.2(7) . . . . ?
C102 C103 C104 C105 1.8(11) . . . . ?
C106 C103 C104 C105 -179.2(7) . . . . ?
O10 C100 C105 C104 -179.1(5) . . . . ?
C101 C100 C105 C104 -0.2(9) . . . . ?
O10 C100 C105 C110 2.7(8) . . . . ?
C101 C100 C105 C110 -178.4(5) . . . . ?
C103 C104 C105 C100 -1.6(10) . . . . ?
C103 C104 C105 C110 176.6(6) . . . . ?
C102 C103 C106 C108 4.0(12) . . . . ?
C104 C103 C106 C108 -174.9(8) . . . . ?
C102 C103 C106 C109 -125.0(9) . . . . ?
C104 C103 C106 C109 56.2(11) . . . . ?
C102 C103 C106 C107 120.3(9) . . . . ?
C104 C103 C106 C107 -58.6(10) . . . . ?
C100 C105 C110 C112 -139.4(6) . . . . ?
C104 C105 C110 C112 42.5(8) . . . . ?
Ti6 O11 C111 C112 112.6(7) . . . . ?
Ti6 O11 C111 C116 -65.9(9) . . . . ?
O11 C111 C112 C113 176.9(5) . . . . ?
C116 C111 C112 C113 -4.7(9) . . . . ?
O11 C111 C112 C110 -5.3(8) . . . . ?
C116 C111 C112 C110 173.2(5) . . . . ?
C105 C110 C112 C113 -89.0(7) . . . . ?
C105 C110 C112 C111 93.2(7) . . . . ?
C111 C112 C113 C114 -0.1(9) . . . . ?
C110 C112 C113 C114 -178.0(6) . . . . ?
C112 C113 C114 C115 3.9(9) . . . . ?
C112 C113 C114 C117 -177.0(6) . . . . ?
C113 C114 C115 C116 -3.0(9) . . . . ?
C117 C114 C115 C116 177.9(6) . . . . ?
C114 C115 C116 C111 -1.5(9) . . . . ?
C114 C115 C116 C121 175.4(6) . . . . ?
O11 C111 C116 C115 -176.1(5) . . . . ?
C112 C111 C116 C115 5.5(9) . . . . ?
O11 C111 C116 C121 7.0(9) . . . . ?
C112 C111 C116 C121 -171.4(6) . . . . ?
C115 C114 C117 C19Y 74.4(15) . . . . ?
C113 C114 C117 C19Y -104.7(15) . . . . ?
C115 C114 C117 C119 116.3(9) . . . . ?
C113 C114 C117 C119 -62.8(10) . . . . ?
C115 C114 C117 C118 -120.9(9) . . . . ?
C113 C114 C117 C118 60.0(10) . . . . ?
C115 C114 C117 C20Y -55.1(15) . . . . ?
C113 C114 C117 C20Y 125.7(14) . . . . ?
C115 C114 C117 C120 -2.7(10) . . . . ?
C113 C114 C117 C120 178.2(7) . . . . ?
C115 C114 C117 C18Y -163.0(12) . . . . ?
C113 C114 C117 C18Y 17.9(14) . . . . ?
C115 C116 C121 C123 -90.0(6) . . . . ?
C111 C116 C121 C123 86.8(7) . . . . ?
Ti6 O12 C122 C123 77.1(8) . . . . ?
Ti6 O12 C122 C127 -103.0(7) . . . . ?
O12 C122 C123 C124 175.3(5) . . . . ?
C127 C122 C123 C124 -4.6(8) . . . . ?
O12 C122 C123 C121 -8.1(7) . . . . ?
C127 C122 C123 C121 172.1(5) . . . . ?
C116 C121 C123 C122 -86.0(6) . . . . ?
C116 C121 C123 C124 90.4(7) . . . . ?
C122 C123 C124 C125 0.9(9) . . . . ?
C121 C123 C124 C125 -175.7(6) . . . . ?
C123 C124 C125 C126 3.4(9) . . . . ?
C123 C124 C125 C128 -178.8(6) . . . . ?
C124 C125 C126 C127 -4.6(9) . . . . ?
C128 C125 C126 C127 177.5(6) . . . . ?
C125 C126 C127 C122 1.3(8) . . . . ?
C125 C126 C127 C132 178.0(5) . . . . ?
O12 C122 C127 C126 -176.3(5) . . . . ?
C123 C122 C127 C126 3.5(8) . . . . ?
O12 C122 C127 C132 6.8(7) . . . . ?
C123 C122 C127 C132 -173.3(5) . . . . ?
C124 C125 C128 C131 129.5(8) . . . . ?
C126 C125 C128 C131 -52.7(10) . . . . ?
C124 C125 C128 C129 6.9(10) . . . . ?
C126 C125 C128 C129 -175.3(7) . . . . ?
C124 C125 C128 C130 -111.4(8) . . . . ?
C126 C125 C128 C130 66.3(8) . . . . ?
C126 C127 C132 C134 70.2(7) . . . . ?
C122 C127 C132 C134 -113.2(6) . . . . ?
Ti7 O13 C133 C134 103.8(5) . . . . ?
Ti7 O13 C133 C138 -76.9(7) . . . . ?
O13 C133 C134 C135 180.0(5) . . . . ?
C138 C133 C134 C135 0.7(8) . . . . ?
O13 C133 C134 C132 2.1(8) . . . . ?
C138 C133 C134 C132 -177.2(5) . . . . ?
C127 C132 C134 C133 92.7(6) . . . . ?
C127 C132 C134 C135 -85.1(6) . . . . ?
C133 C134 C135 C136 -2.8(9) . . . . ?
C132 C134 C135 C136 175.1(5) . . . . ?
C134 C135 C136 C137 3.3(9) . . . . ?
C134 C135 C136 C139 -175.9(6) . . . . ?
C135 C136 C137 C138 -1.7(9) . . . . ?
C139 C136 C137 C138 177.5(6) . . . . ?
O13 C133 C138 C137 -178.5(5) . . . . ?
C134 C133 C138 C137 0.8(8) . . . . ?
O13 C133 C138 C143 1.0(8) . . . . ?
C134 C133 C138 C143 -179.7(5) . . . . ?
C136 C137 C138 C133 -0.3(8) . . . . ?
C136 C137 C138 C143 -179.8(5) . . . . ?
C135 C136 C139 C142 171.1(13) . . . . ?
C137 C136 C139 C142 -8.1(15) . . . . ?
C135 C136 C139 C141 -56.6(11) . . . . ?
C137 C136 C139 C141 124.3(10) . . . . ?
C135 C136 C139 C140 53.8(10) . . . . ?
C137 C136 C139 C140 -125.3(9) . . . . ?
C133 C138 C143 C145 96.2(7) . . . . ?
C137 C138 C143 C145 -84.3(7) . . . . ?
Ti7 O14 C144 C149 -114.7(8) . . . . ?
Ti7 O14 C144 C145 65.9(10) . . . . ?
O14 C144 C145 C146 176.1(5) . . . . ?
C149 C144 C145 C146 -3.3(9) . . . . ?
O14 C144 C145 C143 -5.7(8) . . . . ?
C149 C144 C145 C143 174.8(5) . . . . ?
C138 C143 C145 C146 95.7(7) . . . . ?
C138 C143 C145 C144 -82.3(7) . . . . ?
C144 C145 C146 C147 0.5(9) . . . . ?
C143 C145 C146 C147 -177.6(6) . . . . ?
C145 C146 C147 C148 3.3(10) . . . . ?
C145 C146 C147 C150 -178.3(6) . . . . ?
C146 C147 C148 C149 -4.4(9) . . . . ?
C150 C147 C148 C149 177.2(6) . . . . ?
O14 C144 C149 C148 -177.3(5) . . . . ?
C145 C144 C149 C148 2.2(8) . . . . ?
O14 C144 C149 C154 9.2(8) . . . . ?
C145 C144 C149 C154 -171.4(5) . . . . ?
C147 C148 C149 C144 1.7(9) . . . . ?
C147 C148 C149 C154 175.3(6) . . . . ?
C146 C147 C150 C153 57.9(10) . . . . ?
C148 C147 C150 C153 -123.8(8) . . . . ?
C146 C147 C150 C151 -63.6(9) . . . . ?
C148 C147 C150 C151 114.7(8) . . . . ?
C146 C147 C150 C53Y 116.1(12) . . . . ?
C148 C147 C150 C53Y -65.6(13) . . . . ?
C146 C147 C150 C52Y -123.4(13) . . . . ?
C148 C147 C150 C52Y 54.9(13) . . . . ?
C146 C147 C150 C51Y -1.1(13) . . . . ?
C148 C147 C150 C51Y 177.3(12) . . . . ?
C146 C147 C150 C152 179.9(9) . . . . ?
C148 C147 C150 C152 -1.7(11) . . . . ?
C144 C149 C154 C156 -84.1(6) . . . . ?
C148 C149 C154 C156 102.5(6) . . . . ?
Ti8 O15 C155 C160 74.9(6) . . . . ?
Ti8 O15 C155 C156 -105.1(6) . . . . ?
O15 C155 C156 C157 176.2(5) . . . . ?
C160 C155 C156 C157 -3.8(8) . . . . ?
O15 C155 C156 C154 -9.0(8) . . . . ?
C160 C155 C156 C154 170.9(5) . . . . ?
C149 C154 C156 C157 -29.3(8) . . . . ?
C149 C154 C156 C155 156.2(5) . . . . ?
C155 C156 C157 C158 0.6(9) . . . . ?
C154 C156 C157 C158 -174.0(6) . . . . ?
C156 C157 C158 C159 2.8(10) . . . . ?
C156 C157 C158 C161 179.0(6) . . . . ?
C157 C158 C159 C160 -3.3(10) . . . . ?
C161 C158 C159 C160 -179.5(6) . . . . ?
O15 C155 C160 C159 -176.7(5) . . . . ?
C156 C155 C160 C159 3.4(8) . . . . ?
O15 C155 C160 C165 1.2(8) . . . . ?
C156 C155 C160 C165 -178.8(5) . . . . ?
C158 C159 C160 C155 0.3(9) . . . . ?
C158 C159 C160 C165 -177.7(6) . . . . ?
C159 C158 C161 C162 -163.1(7) . . . . ?
C157 C158 C161 C162 20.8(10) . . . . ?
C159 C158 C161 C164 -44.2(9) . . . . ?
C157 C158 C161 C164 139.7(7) . . . . ?
C159 C158 C161 C163 76.0(8) . . . . ?
C157 C158 C161 C163 -100.1(8) . . . . ?
C155 C160 C165 C167 -104.1(6) . . . . ?
C159 C160 C165 C167 73.8(7) . . . . ?
Ti8 O16 C166 C171 152.6(13) . . . . ?
Ti8 O16 C166 C167 -26.4(19) . . . . ?
O16 C166 C167 C168 -179.1(6) . . . . ?
C171 C166 C167 C168 2.0(10) . . . . ?
O16 C166 C167 C165 7.1(9) . . . . ?
C171 C166 C167 C165 -171.8(6) . . . . ?
C160 C165 C167 C168 -100.7(7) . . . . ?
C160 C165 C167 C166 72.7(7) . . . . ?
C166 C167 C168 C169 -2.7(11) . . . . ?
C165 C167 C168 C169 171.0(7) . . . . ?
C167 C168 C169 C170 1.4(12) . . . . ?
C167 C168 C169 C172 -173.6(8) . . . . ?
C168 C169 C170 C171 0.8(12) . . . . ?
C172 C169 C170 C171 175.6(8) . . . . ?
C169 C170 C171 C166 -1.5(12) . . . . ?
C169 C170 C171 C176 -178.6(7) . . . . ?
O16 C166 C171 C170 -178.9(6) . . . . ?
C167 C166 C171 C170 0.0(10) . . . . ?
O16 C166 C171 C176 -1.8(9) . . . . ?
C167 C166 C171 C176 177.1(6) . . . . ?
C170 C169 C172 C175 35.0(13) . . . . ?
C168 C169 C172 C175 -150.4(9) . . . . ?
C170 C169 C172 C173 -82.8(11) . . . . ?
C168 C169 C172 C173 91.9(10) . . . . ?
C170 C169 C172 C174 155.1(10) . . . . ?
C168 C169 C172 C174 -30.2(13) . . . . ?
C91 C90 C176 C171 84.5(8) . . . . ?
C89 C90 C176 C171 -97.9(7) . . . . ?
C170 C171 C176 C90 -63.9(8) . . . . ?
C166 C171 C176 C90 119.2(7) . . . . ?
O18 Ti9 O17 C177 -32.4(13) . . . . ?
F22 Ti9 O17 C177 -129.9(13) . . . . ?
F32 Ti9 O17 C177 143.5(13) . . . . ?
F21 Ti9 O17 C177 60.7(13) . . . . ?
F29 Ti9 O17 C177 146.5(11) . . . . ?
O17 Ti9 O18 C188 43.3(7) . . . . ?
F22 Ti9 O18 C188 140.1(7) . . . . ?
F21 Ti9 O18 C188 -51.7(7) . . . . ?
F29 Ti9 O18 C188 -136.5(7) . . . . ?
O20 Ti10 O19 C199 21.8(9) . . . . ?
F34 Ti10 O19 C199 118.2(8) . . . . ?
F29 Ti10 O19 C199 -72.6(8) . . . . ?
F33 Ti10 O19 C199 -158.7(8) . . . . ?
O19 Ti10 O20 C210 3.2(12) . . . . ?
F34 Ti10 O20 C210 -90.2(12) . . . . ?
F29 Ti10 O20 C210 95.6(12) . . . . ?
F30 Ti10 O20 C210 -178.3(12) . . . . ?
O22 Ti11 O21 C221 14.5(8) . . . . ?
F35 Ti11 O21 C221 110.2(8) . . . . ?
F31 Ti11 O21 C221 -77.0(8) . . . . ?
F30 Ti11 O21 C221 -161.5(8) . . . . ?
O21 Ti11 O22 C232 -21.2(7) . . . . ?
F35 Ti11 O22 C232 -115.5(7) . . . . ?
F31 Ti11 O22 C232 72.0(7) . . . . ?
F36 Ti11 O22 C232 159.2(7) . . . . ?
O24 Ti12 O23 C243 -37.4(5) . . . . ?
F24 Ti12 O23 C243 57.0(5) . . . . ?
F31 Ti12 O23 C243 141.7(5) . . . . ?
F23 Ti12 O23 C243 -134.5(5) . . . . ?
O23 Ti12 O24 C254 -18.3(19) . . . . ?
F24 Ti12 O24 C254 -113.1(19) . . . . ?
F32 Ti12 O24 C254 161.6(19) . . . . ?
F23 Ti12 O24 C254 76.4(19) . . . . ?
O26 Ti13 O25 C265 -38.5(7) . . . . ?
F25 Ti13 O25 C265 -137.8(7) . . . . ?
F37 Ti13 O25 C265 51.3(7) . . . . ?
F40 Ti13 O25 C265 133.9(7) . . . . ?
O25 Ti13 O26 C276 30.7(9) . . . . ?
F25 Ti13 O26 C276 128.6(9) . . . . ?
F37 Ti13 O26 C276 -59.2(9) . . . . ?
F40 Ti13 O26 C276 -106.2(12) . . . . ?
F33 Ti13 O26 C276 -146.6(9) . . . . ?
O28 Ti14 O27 C287 29.5(6) . . . . ?
F26 Ti14 O27 C287 128.3(6) . . . . ?
F34 Ti14 O27 C287 -59.4(6) . . . . ?
F37 Ti14 O27 C287 -144.0(6) . . . . ?
O27 Ti14 O28 C298 -22.2(13) . . . . ?
F26 Ti14 O28 C298 -122.0(13) . . . . ?
F38 Ti14 O28 C298 154.0(13) . . . . ?
F34 Ti14 O28 C298 71.8(13) . . . . ?
O30 Ti15 O29 C309 44.5(6) . . . . ?
F27 Ti15 O29 C309 147.8(6) . . . . ?
F38 Ti15 O29 C309 -126.9(6) . . . . ?
F35 Ti15 O29 C309 -45.8(6) . . . . ?
F39 Ti15 O29 C309 -87.2(9) . . . . ?
O29 Ti15 O30 C320 -36.9(8) . . . . ?
F27 Ti15 O30 C320 -136.4(8) . . . . ?
F38 Ti15 O30 C320 101.0(11) . . . . ?
F35 Ti15 O30 C320 51.4(8) . . . . ?
F39 Ti15 O30 C320 134.1(8) . . . . ?
O32 Ti16 O31 C331 -37.6(6) . . . . ?
F28 Ti16 O31 C331 -138.3(5) . . . . ?
F39 Ti16 O31 C331 53.0(5) . . . . ?
F36 Ti16 O31 C331 136.2(5) . . . . ?
O31 Ti16 O32 C342 27.2(11) . . . . ?
F28 Ti16 O32 C342 121.9(10) . . . . ?
F39 Ti16 O32 C342 -63.7(11) . . . . ?
F40 Ti16 O32 C342 -152.8(11) . . . . ?
O32 Ti16 F28 Na3 130.0(4) . . . . ?
O31 Ti16 F28 Na3 -132.9(4) . . . . ?
F39 Ti16 F28 Na3 -22.0(9) . . . . ?
F40 Ti16 F28 Na3 41.5(4) . . . . ?
F36 Ti16 F28 Na3 -42.2(4) . . . . ?
O32 Ti16 F28 Na2 43.0(4) . . . . ?
O31 Ti16 F28 Na2 140.2(4) . . . . ?
F39 Ti16 F28 Na2 -109.0(8) . . . . ?
F40 Ti16 F28 Na2 -45.4(4) . . . . ?
F36 Ti16 F28 Na2 -129.2(4) . . . . ?
O32 Ti16 F28 Na4 116.7(5) . . . . ?
O31 Ti16 F28 Na4 -146.1(5) . . . . ?
F39 Ti16 F28 Na4 -35.3(10) . . . . ?
F40 Ti16 F28 Na4 28.2(5) . . . . ?
F36 Ti16 F28 Na4 -55.5(5) . . . . ?
Ti9 O17 C177 C178 -126.1(11) . . . . ?
Ti9 O17 C177 C182 54.1(16) . . . . ?
O17 C177 C178 C179 176.2(6) . . . . ?
C182 C177 C178 C179 -4.0(10) . . . . ?
O17 C177 C178 C264 -4.1(10) . . . . ?
C182 C177 C178 C264 175.7(6) . . . . ?
C177 C178 C179 C180 3.5(10) . . . . ?
C264 C178 C179 C180 -176.2(6) . . . . ?
C178 C179 C180 C181 0.3(10) . . . . ?
C178 C179 C180 C183 178.9(6) . . . . ?
C179 C180 C181 C182 -3.7(10) . . . . ?
C183 C180 C181 C182 177.6(6) . . . . ?
O17 C177 C182 C181 -179.4(6) . . . . ?
C178 C177 C182 C181 0.8(10) . . . . ?
O17 C177 C182 C187 -0.5(10) . . . . ?
C178 C177 C182 C187 179.7(6) . . . . ?
C180 C181 C182 C177 3.2(10) . . . . ?
C180 C181 C182 C187 -175.6(6) . . . . ?
C181 C180 C183 C185 119.4(9) . . . . ?
C179 C180 C183 C185 -59.1(11) . . . . ?
C181 C180 C183 C85Y 65.3(14) . . . . ?
C179 C180 C183 C85Y -113.3(14) . . . . ?
C181 C180 C183 C184 -114.4(11) . . . . ?
C179 C180 C183 C184 67.1(11) . . . . ?
C181 C180 C183 C86Y -65.7(13) . . . . ?
C179 C180 C183 C86Y 115.7(12) . . . . ?
C181 C180 C183 C186 1.7(12) . . . . ?
C179 C180 C183 C186 -176.8(10) . . . . ?
C181 C180 C183 C84Y -175.5(10) . . . . ?
C179 C180 C183 C84Y 5.9(12) . . . . ?
C177 C182 C187 C189 -85.8(8) . . . . ?
C181 C182 C187 C189 93.1(8) . . . . ?
Ti9 O18 C188 C189 -68.8(10) . . . . ?
Ti9 O18 C188 C193 111.3(8) . . . . ?
O18 C188 C189 C190 175.0(7) . . . . ?
C193 C188 C189 C190 -5.1(13) . . . . ?
O18 C188 C189 C187 -3.2(12) . . . . ?
C193 C188 C189 C187 176.8(8) . . . . ?
C182 C187 C189 C188 98.4(9) . . . . ?
C182 C187 C189 C190 -79.7(10) . . . . ?
C188 C189 C190 C191 -0.4(14) . . . . ?
C187 C189 C190 C191 177.7(9) . . . . ?
C189 C190 C191 C192 4.4(16) . . . . ?
C189 C190 C191 C194 -176.6(10) . . . . ?
C190 C191 C192 C193 -3.0(17) . . . . ?
C194 C191 C192 C193 177.9(10) . . . . ?
C189 C188 C193 C192 6.4(13) . . . . ?
O18 C188 C193 C192 -173.7(8) . . . . ?
C189 C188 C193 C198 -175.1(8) . . . . ?
O18 C188 C193 C198 4.8(12) . . . . ?
C191 C192 C193 C188 -2.1(15) . . . . ?
C191 C192 C193 C198 179.4(10) . . . . ?
C192 C191 C194 C197 -172.6(13) . . . . ?
C190 C191 C194 C197 8.4(17) . . . . ?
C192 C191 C194 C196 -45.6(15) . . . . ?
C190 C191 C194 C196 135.3(11) . . . . ?
C192 C191 C194 C195 71.5(13) . . . . ?
C190 C191 C194 C195 -107.5(12) . . . . ?
C188 C193 C198 C200 74.9(10) . . . . ?
C192 C193 C198 C200 -106.7(10) . . . . ?
Ti10 O19 C199 C200 121.4(8) . . . . ?
Ti10 O19 C199 C204 -58.5(10) . . . . ?
O19 C199 C200 C201 -173.2(6) . . . . ?
C204 C199 C200 C201 6.7(10) . . . . ?
O19 C199 C200 C198 6.7(9) . . . . ?
C204 C199 C200 C198 -173.3(6) . . . . ?
C193 C198 C200 C199 -140.6(7) . . . . ?
C193 C198 C200 C201 39.3(9) . . . . ?
C199 C200 C201 C202 -1.3(11) . . . . ?
C198 C200 C201 C202 178.7(7) . . . . ?
C200 C201 C202 C203 -4.9(12) . . . . ?
C200 C201 C202 C205 174.0(8) . . . . ?
C201 C202 C203 C204 6.2(12) . . . . ?
C205 C202 C203 C204 -172.8(7) . . . . ?
C202 C203 C204 C199 -1.1(10) . . . . ?
C202 C203 C204 C209 177.0(7) . . . . ?
O19 C199 C204 C203 174.4(5) . . . . ?
C200 C199 C204 C203 -5.5(9) . . . . ?
O19 C199 C204 C209 -3.7(9) . . . . ?
C200 C199 C204 C209 176.4(6) . . . . ?
C201 C202 C205 C206 -108.0(12) . . . . ?
C203 C202 C205 C206 70.9(12) . . . . ?
C201 C202 C205 C207 128.3(10) . . . . ?
C203 C202 C205 C207 -52.7(12) . . . . ?
C201 C202 C205 C208 9.1(13) . . . . ?
C203 C202 C205 C208 -172.0(9) . . . . ?
C203 C204 C209 C211 -78.7(8) . . . . ?
C199 C204 C209 C211 99.3(7) . . . . ?
Ti10 O20 C210 C215 -145.5(9) . . . . ?
Ti10 O20 C210 C211 33.3(15) . . . . ?
O20 C210 C211 C212 179.7(6) . . . . ?
C215 C210 C211 C212 -1.6(10) . . . . ?
O20 C210 C211 C209 -7.1(9) . . . . ?
C215 C210 C211 C209 171.6(6) . . . . ?
C204 C209 C211 C212 92.4(8) . . . . ?
C204 C209 C211 C210 -80.6(8) . . . . ?
C210 C211 C212 C213 2.2(10) . . . . ?
C209 C211 C212 C213 -171.1(6) . . . . ?
C211 C212 C213 C214 -2.0(11) . . . . ?
C211 C212 C213 C216 175.2(7) . . . . ?
C212 C213 C214 C215 1.3(10) . . . . ?
C216 C213 C214 C215 -175.9(6) . . . . ?
O20 C210 C215 C214 179.7(5) . . . . ?
C211 C210 C215 C214 0.9(9) . . . . ?
O20 C210 C215 C220 2.9(8) . . . . ?
C211 C210 C215 C220 -175.8(6) . . . . ?
C213 C214 C215 C210 -0.8(9) . . . . ?
C213 C214 C215 C220 176.0(6) . . . . ?
C214 C213 C216 C217 -28.0(11) . . . . ?
C212 C213 C216 C217 154.8(8) . . . . ?
C214 C213 C216 C218 -152.6(8) . . . . ?
C212 C213 C216 C218 30.2(11) . . . . ?
C214 C213 C216 C219 90.6(11) . . . . ?
C212 C213 C216 C219 -86.6(11) . . . . ?
C210 C215 C220 C222 -114.9(6) . . . . ?
C214 C215 C220 C222 68.5(7) . . . . ?
Ti11 O21 C221 C222 129.9(7) . . . . ?
Ti11 O21 C221 C226 -48.2(10) . . . . ?
O21 C221 C222 C223 -176.1(5) . . . . ?
C226 C221 C222 C223 2.0(8) . . . . ?
O21 C221 C222 C220 2.1(8) . . . . ?
C226 C221 C222 C220 -179.8(5) . . . . ?
C215 C220 C222 C223 -80.0(6) . . . . ?
C215 C220 C222 C221 101.9(6) . . . . ?
C221 C222 C223 C224 -2.8(8) . . . . ?
C220 C222 C223 C224 179.0(5) . . . . ?
C222 C223 C224 C225 1.2(8) . . . . ?
C222 C223 C224 C227 179.8(5) . . . . ?
C223 C224 C225 C226 1.2(8) . . . . ?
C227 C224 C225 C226 -177.3(5) . . . . ?
C224 C225 C226 C221 -1.9(8) . . . . ?
C224 C225 C226 C231 174.6(5) . . . . ?
O21 C221 C226 C225 178.3(5) . . . . ?
C222 C221 C226 C225 0.2(8) . . . . ?
O21 C221 C226 C231 1.9(7) . . . . ?
C222 C221 C226 C231 -176.2(5) . . . . ?
C223 C224 C227 C229 54.3(8) . . . . ?
C225 C224 C227 C229 -127.2(6) . . . . ?
C223 C224 C227 C228 176.1(6) . . . . ?
C225 C224 C227 C228 -5.4(8) . . . . ?
C223 C224 C227 C230 -64.2(7) . . . . ?
C225 C224 C227 C230 114.3(6) . . . . ?
C225 C226 C231 C233 -86.3(6) . . . . ?
C221 C226 C231 C233 90.1(6) . . . . ?
Ti11 O22 C232 C237 -123.3(6) . . . . ?
Ti11 O22 C232 C233 56.1(9) . . . . ?
C237 C232 C233 C234 3.8(8) . . . . ?
O22 C232 C233 C234 -175.6(4) . . . . ?
C237 C232 C233 C231 178.3(5) . . . . ?
O22 C232 C233 C231 -1.2(7) . . . . ?
C226 C231 C233 C234 81.3(6) . . . . ?
C226 C231 C233 C232 -93.1(6) . . . . ?
C232 C233 C234 C235 0.3(8) . . . . ?
C231 C233 C234 C235 -174.3(5) . . . . ?
C233 C234 C235 C236 -3.6(8) . . . . ?
C233 C234 C235 C238 173.2(5) . . . . ?
C234 C235 C236 C237 3.2(7) . . . . ?
C238 C235 C236 C237 -173.5(5) . . . . ?
O22 C232 C237 C236 175.2(4) . . . . ?
C233 C232 C237 C236 -4.2(8) . . . . ?
O22 C232 C237 C242 -5.1(7) . . . . ?
C233 C232 C237 C242 175.5(5) . . . . ?
C235 C236 C237 C232 0.6(8) . . . . ?
C235 C236 C237 C242 -179.1(5) . . . . ?
C234 C235 C238 C239 179.3(5) . . . . ?
C236 C235 C238 C239 -4.2(7) . . . . ?
C234 C235 C238 C240 56.1(7) . . . . ?
C236 C235 C238 C240 -127.4(6) . . . . ?
C234 C235 C238 C241 -63.0(6) . . . . ?
C236 C235 C238 C241 113.6(6) . . . . ?
C232 C237 C242 C244 136.7(5) . . . . ?
C236 C237 C242 C244 -43.6(7) . . . . ?
Ti12 O23 C243 C248 73.1(6) . . . . ?
Ti12 O23 C243 C244 -108.5(5) . . . . ?
O23 C243 C244 C245 -179.5(4) . . . . ?
C248 C243 C244 C245 -1.1(7) . . . . ?
O23 C243 C244 C242 -2.6(7) . . . . ?
C248 C243 C244 C242 175.8(4) . . . . ?
C237 C242 C244 C245 101.7(5) . . . . ?
C237 C242 C244 C243 -75.1(6) . . . . ?
C243 C244 C245 C246 0.5(7) . . . . ?
C242 C244 C245 C246 -176.4(5) . . . . ?
C244 C245 C246 C247 0.7(7) . . . . ?
C244 C245 C246 C249 176.9(5) . . . . ?
C245 C246 C247 C248 -1.2(8) . . . . ?
C249 C246 C247 C248 -177.5(5) . . . . ?
C246 C247 C248 C243 0.6(8) . . . . ?
C246 C247 C248 C253 179.6(5) . . . . ?
O23 C243 C248 C247 179.0(4) . . . . ?
C244 C243 C248 C247 0.6(7) . . . . ?
O23 C243 C248 C253 0.0(7) . . . . ?
C244 C243 C248 C253 -178.4(5) . . . . ?
C247 C246 C249 C251 -175.8(6) . . . . ?
C245 C246 C249 C251 8.1(8) . . . . ?
C247 C246 C249 C250 -54.8(7) . . . . ?
C245 C246 C249 C250 129.1(6) . . . . ?
C247 C246 C249 C252 63.8(7) . . . . ?
C245 C246 C249 C252 -112.3(6) . . . . ?
C247 C248 C253 C255 81.8(7) . . . . ?
C243 C248 C253 C255 -99.2(6) . . . . ?
Ti12 O24 C254 C255 -3(2) . . . . ?
Ti12 O24 C254 C259 175.2(16) . . . . ?
O24 C254 C255 C256 175.1(6) . . . . ?
C259 C254 C255 C256 -2.6(10) . . . . ?
O24 C254 C255 C253 -1.7(9) . . . . ?
C259 C254 C255 C253 -179.4(6) . . . . ?
C248 C253 C255 C256 -99.3(7) . . . . ?
C248 C253 C255 C254 77.4(8) . . . . ?
C254 C255 C256 C257 1.2(11) . . . . ?
C253 C255 C256 C257 178.0(7) . . . . ?
C255 C256 C257 C258 0.1(12) . . . . ?
C255 C256 C257 C260 179.4(8) . . . . ?
C256 C257 C258 C259 -0.3(13) . . . . ?
C260 C257 C258 C259 -179.6(8) . . . . ?
C257 C258 C259 C254 -0.9(13) . . . . ?
C257 C258 C259 C264 -179.1(8) . . . . ?
O24 C254 C259 C258 -175.3(7) . . . . ?
C255 C254 C259 C258 2.4(11) . . . . ?
O24 C254 C259 C264 2.7(10) . . . . ?
C255 C254 C259 C264 -179.6(7) . . . . ?
C258 C257 C260 C263 177.5(14) . . . . ?
C256 C257 C260 C263 -1.7(17) . . . . ?
C258 C257 C260 C261 58.5(13) . . . . ?
C256 C257 C260 C261 -120.8(10) . . . . ?
C258 C257 C260 C262 -54.9(13) . . . . ?
C256 C257 C260 C262 125.9(11) . . . . ?
C258 C259 C264 C178 -68.0(9) . . . . ?
C254 C259 C264 C178 114.0(7) . . . . ?
C177 C178 C264 C259 -98.5(8) . . . . ?
C179 C178 C264 C259 81.2(8) . . . . ?
Ti13 O25 C265 C266 -102.9(8) . . . . ?
Ti13 O25 C265 C270 75.1(9) . . . . ?
O25 C265 C266 C267 175.3(6) . . . . ?
C270 C265 C266 C267 -2.8(11) . . . . ?
O25 C265 C266 C352 -4.5(10) . . . . ?
C270 C265 C266 C352 177.5(6) . . . . ?
C265 C266 C267 C268 1.5(12) . . . . ?
C352 C266 C267 C268 -178.8(7) . . . . ?
C266 C267 C268 C269 2.3(12) . . . . ?
C266 C267 C268 C271 179.1(8) . . . . ?
C267 C268 C269 C270 -5.2(13) . . . . ?
C271 C268 C269 C270 178.0(8) . . . . ?
O25 C265 C270 C269 -177.9(7) . . . . ?
C266 C265 C270 C269 0.1(11) . . . . ?
O25 C265 C270 C275 -7.4(11) . . . . ?
C266 C265 C270 C275 170.7(7) . . . . ?
C268 C269 C270 C265 4.0(12) . . . . ?
C268 C269 C270 C275 -166.7(8) . . . . ?
C267 C268 C271 C272 15.3(12) . . . . ?
C269 C268 C271 C272 -168.2(8) . . . . ?
C267 C268 C271 C273 -105.2(10) . . . . ?
C269 C268 C271 C273 71.3(10) . . . . ?
C267 C268 C271 C274 135.9(9) . . . . ?
C269 C268 C271 C274 -47.6(12) . . . . ?
C265 C270 C275 C277 -94.3(8) . . . . ?
C269 C270 C275 C277 75.9(9) . . . . ?
Ti13 O26 C276 C281 118.8(9) . . . . ?
Ti13 O26 C276 C277 -63.7(11) . . . . ?
O26 C276 C277 C278 -177.1(6) . . . . ?
C281 C276 C277 C278 0.3(10) . . . . ?
O26 C276 C277 C275 9.5(10) . . . . ?
C281 C276 C277 C275 -173.1(7) . . . . ?
C270 C275 C277 C278 -90.4(8) . . . . ?
C270 C275 C277 C276 82.7(8) . . . . ?
C276 C277 C278 C279 -1.5(11) . . . . ?
C275 C277 C278 C279 171.9(8) . . . . ?
C277 C278 C279 C280 1.2(12) . . . . ?
C277 C278 C279 C282 -179.2(7) . . . . ?
C278 C279 C280 C281 0.1(11) . . . . ?
C282 C279 C280 C281 -179.5(7) . . . . ?
O26 C276 C281 C280 178.2(5) . . . . ?
C277 C276 C281 C280 0.9(9) . . . . ?
O26 C276 C281 C286 0.6(9) . . . . ?
C277 C276 C281 C286 -176.7(6) . . . . ?
C279 C280 C281 C276 -1.1(10) . . . . ?
C279 C280 C281 C286 176.5(6) . . . . ?
C278 C279 C282 C283 59.4(12) . . . . ?
C280 C279 C282 C283 -121.1(10) . . . . ?
C278 C279 C282 C285 -177.9(9) . . . . ?
C280 C279 C282 C285 1.7(13) . . . . ?
C278 C279 C282 C284 -59.0(10) . . . . ?
C280 C279 C282 C284 120.5(9) . . . . ?
C276 C281 C286 C288 -134.7(6) . . . . ?
C280 C281 C286 C288 47.7(8) . . . . ?
Ti14 O27 C287 C288 116.2(6) . . . . ?
Ti14 O27 C287 C292 -63.2(8) . . . . ?
O27 C287 C288 C289 -177.4(5) . . . . ?
C292 C287 C288 C289 2.0(9) . . . . ?
O27 C287 C288 C286 -1.6(8) . . . . ?
C292 C287 C288 C286 177.7(5) . . . . ?
C281 C286 C288 C289 -101.3(7) . . . . ?
C281 C286 C288 C287 83.0(7) . . . . ?
C287 C288 C289 C290 -1.7(10) . . . . ?
C286 C288 C289 C290 -177.4(6) . . . . ?
C288 C289 C290 C291 0.4(10) . . . . ?
C288 C289 C290 C293 178.0(6) . . . . ?
C289 C290 C291 C292 0.6(10) . . . . ?
C293 C290 C291 C292 -177.0(6) . . . . ?
C290 C291 C292 C287 -0.3(10) . . . . ?
C290 C291 C292 C297 177.7(6) . . . . ?
O27 C287 C292 C291 178.3(5) . . . . ?
C288 C287 C292 C291 -1.0(9) . . . . ?
O27 C287 C292 C297 0.5(9) . . . . ?
C288 C287 C292 C297 -178.9(6) . . . . ?
C291 C290 C293 C295 -17.1(15) . . . . ?
C289 C290 C293 C295 165.5(13) . . . . ?
C291 C290 C293 C95X -36.5(15) . . . . ?
C289 C290 C293 C95X 146.1(13) . . . . ?
C291 C290 C293 C96X -161.0(18) . . . . ?
C289 C290 C293 C96X 21.6(19) . . . . ?
C291 C290 C293 C294 109(2) . . . . ?
C289 C290 C293 C294 -68(2) . . . . ?
C291 C290 C293 C94X 74.3(17) . . . . ?
C289 C290 C293 C94X -103.1(16) . . . . ?
C291 C290 C293 C296 -135.3(11) . . . . ?
C289 C290 C293 C296 47.3(12) . . . . ?
C291 C292 C297 C299 -81.3(7) . . . . ?
C287 C292 C297 C299 96.5(7) . . . . ?
Ti14 O28 C298 C299 54.3(15) . . . . ?
Ti14 O28 C298 C303 -124.1(11) . . . . ?
O28 C298 C299 C300 175.7(6) . . . . ?
C303 C298 C299 C300 -6.0(10) . . . . ?
O28 C298 C299 C297 -6.6(9) . . . . ?
C303 C298 C299 C297 171.7(6) . . . . ?
C292 C297 C299 C298 -80.4(8) . . . . ?
C292 C297 C299 C300 97.3(8) . . . . ?
C298 C299 C300 C301 1.7(12) . . . . ?
C297 C299 C300 C301 -176.0(8) . . . . ?
C299 C300 C301 C302 1.6(15) . . . . ?
C299 C300 C301 C304 -176.0(10) . . . . ?
C300 C301 C302 C303 -1.1(16) . . . . ?
C304 C301 C302 C303 176.3(10) . . . . ?
O28 C298 C303 C302 -175.3(6) . . . . ?
C299 C298 C303 C302 6.4(10) . . . . ?
O28 C298 C303 C308 3.4(9) . . . . ?
C299 C298 C303 C308 -174.9(6) . . . . ?
C301 C302 C303 C298 -2.7(13) . . . . ?
C301 C302 C303 C308 178.5(9) . . . . ?
C302 C301 C304 C305 98.8(14) . . . . ?
C300 C301 C304 C305 -83.8(14) . . . . ?
C302 C301 C304 C306 -18.0(19) . . . . ?
C300 C301 C304 C306 159.4(12) . . . . ?
C302 C301 C304 C307 -139.4(13) . . . . ?
C300 C301 C304 C307 37.9(15) . . . . ?
C298 C303 C308 C310 -116.3(7) . . . . ?
C302 C303 C308 C310 62.3(9) . . . . ?
Ti15 O29 C309 C310 108.8(6) . . . . ?
Ti15 O29 C309 C314 -70.2(7) . . . . ?
O29 C309 C310 C311 -176.2(5) . . . . ?
C314 C309 C310 C311 2.8(8) . . . . ?
O29 C309 C310 C308 4.2(8) . . . . ?
C314 C309 C310 C308 -176.7(5) . . . . ?
C303 C308 C310 C309 90.4(7) . . . . ?
C303 C308 C310 C311 -89.1(7) . . . . ?
C309 C310 C311 C312 -3.1(9) . . . . ?
C308 C310 C311 C312 176.5(6) . . . . ?
C310 C311 C312 C313 0.5(9) . . . . ?
C310 C311 C312 C315 -177.0(6) . . . . ?
C311 C312 C313 C314 2.6(9) . . . . ?
C315 C312 C313 C314 -179.9(5) . . . . ?
C312 C313 C314 C309 -2.8(8) . . . . ?
C312 C313 C314 C319 177.0(5) . . . . ?
C310 C309 C314 C313 0.0(8) . . . . ?
O29 C309 C314 C313 179.1(5) . . . . ?
C310 C309 C314 C319 -179.8(5) . . . . ?
O29 C309 C314 C319 -0.8(8) . . . . ?
C313 C312 C315 C317 -70.4(9) . . . . ?
C311 C312 C315 C317 107.0(8) . . . . ?
C313 C312 C315 C318 168.0(6) . . . . ?
C311 C312 C315 C318 -14.6(9) . . . . ?
C313 C312 C315 C316 50.1(8) . . . . ?
C311 C312 C315 C316 -132.4(7) . . . . ?
C313 C314 C319 C321 -84.2(6) . . . . ?
C309 C314 C319 C321 95.6(6) . . . . ?
Ti15 O30 C320 C325 -120.6(8) . . . . ?
Ti15 O30 C320 C321 60.4(10) . . . . ?
O30 C320 C321 C322 176.7(5) . . . . ?
C325 C320 C321 C322 -2.3(8) . . . . ?
O30 C320 C321 C319 -2.7(8) . . . . ?
C325 C320 C321 C319 178.3(5) . . . . ?
C314 C319 C321 C322 95.4(6) . . . . ?
C314 C319 C321 C320 -85.3(6) . . . . ?
C320 C321 C322 C323 0.8(9) . . . . ?
C319 C321 C322 C323 -179.8(5) . . . . ?
C321 C322 C323 C324 1.6(9) . . . . ?
C321 C322 C323 C326 -177.9(5) . . . . ?
C322 C323 C324 C325 -2.7(8) . . . . ?
C326 C323 C324 C325 176.8(6) . . . . ?
C323 C324 C325 C320 1.3(8) . . . . ?
C323 C324 C325 C330 178.3(5) . . . . ?
O30 C320 C325 C324 -177.7(5) . . . . ?
C321 C320 C325 C324 1.3(8) . . . . ?
O30 C320 C325 C330 5.4(8) . . . . ?
C321 C320 C325 C330 -175.6(5) . . . . ?
C324 C323 C326 C328 -115.8(8) . . . . ?
C322 C323 C326 C328 63.7(8) . . . . ?
C324 C323 C326 C327 4.1(9) . . . . ?
C322 C323 C326 C327 -176.4(6) . . . . ?
C324 C323 C326 C329 123.3(7) . . . . ?
C322 C323 C326 C329 -57.2(8) . . . . ?
C324 C325 C330 C332 97.7(6) . . . . ?
C320 C325 C330 C332 -85.5(7) . . . . ?
Ti16 O31 C331 C336 71.1(8) . . . . ?
Ti16 O31 C331 C332 -110.0(6) . . . . ?
O31 C331 C332 C333 -179.3(5) . . . . ?
C336 C331 C332 C333 -0.4(8) . . . . ?
O31 C331 C332 C330 -3.9(8) . . . . ?
C336 C331 C332 C330 175.0(5) . . . . ?
C325 C330 C332 C333 -36.5(8) . . . . ?
C325 C330 C332 C331 148.3(5) . . . . ?
C331 C332 C333 C334 0.1(9) . . . . ?
C330 C332 C333 C334 -175.1(6) . . . . ?
C332 C333 C334 C335 0.3(10) . . . . ?
C332 C333 C334 C337 177.7(7) . . . . ?
C333 C334 C335 C336 -0.3(10) . . . . ?
C337 C334 C335 C336 -177.7(7) . . . . ?
C334 C335 C336 C331 0.0(10) . . . . ?
C334 C335 C336 C341 -178.4(6) . . . . ?
O31 C331 C336 C335 179.2(5) . . . . ?
C332 C331 C336 C335 0.3(9) . . . . ?
O31 C331 C336 C341 -2.3(9) . . . . ?
C332 C331 C336 C341 178.8(5) . . . . ?
C333 C334 C337 C338 168.3(13) . . . . ?
C335 C334 C337 C338 -14.4(15) . . . . ?
C333 C334 C337 C339 37.8(11) . . . . ?
C335 C334 C337 C339 -144.9(8) . . . . ?
C333 C334 C337 C340 -74.3(11) . . . . ?
C335 C334 C337 C340 103.0(11) . . . . ?
C335 C336 C341 C343 80.3(7) . . . . ?
C331 C336 C341 C343 -98.1(7) . . . . ?
Ti16 O32 C342 C343 -57.5(13) . . . . ?
Ti16 O32 C342 C347 122.5(10) . . . . ?
O32 C342 C343 C344 -176.8(6) . . . . ?
C347 C342 C343 C344 3.2(9) . . . . ?
O32 C342 C343 C341 7.2(9) . . . . ?
C347 C342 C343 C341 -172.7(6) . . . . ?
C336 C341 C343 C344 -94.5(7) . . . . ?
C336 C341 C343 C342 81.3(7) . . . . ?
C342 C343 C344 C345 -1.2(10) . . . . ?
C341 C343 C344 C345 174.7(6) . . . . ?
C343 C344 C345 C346 -2.0(10) . . . . ?
C343 C344 C345 C348 -179.5(6) . . . . ?
C344 C345 C346 C347 3.4(10) . . . . ?
C348 C345 C346 C347 -179.2(6) . . . . ?
C345 C346 C347 C342 -1.5(10) . . . . ?
C345 C346 C347 C352 -178.2(6) . . . . ?
O32 C342 C347 C346 178.1(5) . . . . ?
C343 C342 C347 C346 -2.0(9) . . . . ?
O32 C342 C347 C352 -5.3(9) . . . . ?
C343 C342 C347 C352 174.7(6) . . . . ?
C344 C345 C348 C349 -173.8(7) . . . . ?
C346 C345 C348 C349 8.9(10) . . . . ?
C344 C345 C348 C350 63.1(8) . . . . ?
C346 C345 C348 C350 -114.2(7) . . . . ?
C344 C345 C348 C351 -56.4(9) . . . . ?
C346 C345 C348 C351 126.4(7) . . . . ?
C267 C266 C352 C347 87.1(8) . . . . ?
C265 C266 C352 C347 -93.1(8) . . . . ?
C346 C347 C352 C266 -66.7(8) . . . . ?
C342 C347 C352 C266 116.7(7) . . . . ?
Na1 N9 C369 C370 39(3) . . . . ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.112



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
