# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Ti4-2
_database_code_depnum_ccdc_archive 'CCDC 2019347'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT020_Ti4-2               
; 
PROBLEM:   The Value of Rint is Greater Than 0.12 .........      0.348 Report
RESPONSE: This A alert is caused by the  high Rint value of this structure. 
We made several attempts to obtain better quality data for this structure, 
however, due to poor crystal quality, no better data was finally obtained.
This structure was included for comparison with the other 3 similar compounds.
 We are confident the structural characterization is valid.
;
_vrf_RINTA01_Ti4-2               
; 
PROBLEM: The value of Rint is greater than 0.25
            Rint given   0.348
RESPONSE: The A alert is caused by the  high Rint value of this structure. 
We made several attempts to obtain better quality data for this structure, 
however, due to poor crystal quality, no better data was finally obtained.
However, this structure was included for comparison with the other 3 similar compounds.
 We are confident the structural characterization is valid.
;
# end Validation Reply Form
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H146 O20 Ti4'
_chemical_formula_sum            'C106 H146 O20 Ti4'
_chemical_formula_weight         1931.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C83 H83 O83 N83 Ti83 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.6214(11)
_cell_length_b                   28.2561(17)
_cell_length_c                   14.3350(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.955(6)
_cell_angle_gamma                90
_cell_volume                     5908.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1.2
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3476
_diffrn_reflns_av_unetI/netI     0.1479
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            74449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.498
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      150
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  11.00   0.50   30.00    --    5.62  80.00  24.00   58
  2  ω     19.00  47.00   0.50   30.00    --    5.62  80.00  24.00   56
  3  ω    -56.00  20.00   0.50   30.00    --    5.62 -19.00 -60.00  152
  4  ω     13.00  39.00   0.50   30.00    --    5.62 -99.00-150.00   52
  5  ω     -8.00  35.00   0.50   30.00    --    5.62 -99.00-180.00   86
  6  ω    -22.00  15.00   0.50   30.00    --   -6.01 -99.00-150.00   74
  7  ω    -22.00  16.00   0.50   30.00    --   -6.01 -99.00 -30.00   76
  8  ω    -21.00  26.00   0.50   30.00    --    5.62 -99.00  30.00   94
  9  ω    -11.00  34.00   0.50   30.00    --    5.62 -99.00 120.00   90
 10  ω    -23.00   8.00   0.50   30.00    --   -6.01 -99.00  90.00   62
 11  ω    -66.00  31.00   0.50   30.00    --    5.62 -80.00 -99.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240960000
_diffrn_orient_matrix_UB_12      0.0173648000
_diffrn_orient_matrix_UB_13      -0.0243184000
_diffrn_orient_matrix_UB_21      0.0413981000
_diffrn_orient_matrix_UB_22      -0.0127553000
_diffrn_orient_matrix_UB_23      0.0095119000
_diffrn_orient_matrix_UB_31      -0.0084512000
_diffrn_orient_matrix_UB_32      -0.0128977000
_diffrn_orient_matrix_UB_33      -0.0421280000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4971
_reflns_number_total             9802
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1038
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C40
 1.6 with sigma of 0.1
 C38-C7
 1.6 with sigma of 0.1
 C38-C41
 1.6 with sigma of 0.1
 C38-C39 \\sim C38-C41 \\sim C38-C26 \\sim C38-C40 \\sim C38-C6 \\sim C38-C7
 with sigma of 0.01
 C28-C29 \\sim C28-C27 \\sim C28-C5
 with sigma of 0.01
 C50-C53 \\sim C50-C51 \\sim C50-C52
 with sigma of 0.01
 C1-C2 \\sim C1-C3 \\sim C1-C4
 with sigma of 0.01
3. Rigid bond restraints
 C38, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C42(H42A,H42B), C45(H45A,H45B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C36(H36), C34(H34), C8(H8), C47(H47), C24(H24), C17(H17), C49(H49)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C51(H51A,H51B,H51C), C29(H29A,H29B,H29C), C18(H18A,H18B,
 H18C), C12(H12A,H12B,H12C), C52(H52A,H52B,H52C), C27(H27A,H27B,H27C), C4(H4A,
 H4B,H4C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C3(H3A,H3B,H3C), C31(H31A,H31B,H31C), C13(H13A,
 H13B,H13C), C26(H26A,H26B,H26C), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C7(H7A,H7B,H7C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50460(9) 0.65110(4) 0.58754(8) 0.0509(3) Uani 1 1 d . . . . .
Ti2 Ti 0.49377(9) 0.41516(4) 0.23322(8) 0.0551(4) Uani 1 1 d . . . . .
O8 O 0.4660(3) 0.47773(14) 0.2328(3) 0.0519(11) Uani 1 1 d . . . . .
O2 O 0.5573(3) 0.59335(13) 0.6360(3) 0.0483(10) Uani 1 1 d . . . . .
O6 O 0.3859(3) 0.56669(15) 0.6826(3) 0.0598(12) Uani 1 1 d . . . . .
O5 O 0.3811(3) 0.61729(15) 0.5624(3) 0.0582(12) Uani 1 1 d . . . . .
O3 O 0.4698(3) 0.65121(14) 0.7212(3) 0.0621(12) Uani 1 1 d . . . . .
O10 O 0.3965(3) 0.31074(14) 0.3853(3) 0.0578(11) Uani 1 1 d . . . . .
O9 O 0.3872(3) 0.39251(14) 0.1732(3) 0.0573(12) Uani 1 1 d . . . . .
O1 O 0.5276(3) 0.63966(13) 0.4683(3) 0.0556(12) Uani 1 1 d . . . . .
O4 O 0.4279(4) 0.71304(16) 0.5637(3) 0.0772(15) Uani 1 1 d . . . . .
O7 O 0.5651(4) 0.41188(17) 0.1328(3) 0.0762(15) Uani 1 1 d . . . . .
C22 C 0.4142(4) 0.5176(2) 0.2255(4) 0.0448(15) Uani 1 1 d . . . . .
C44 C 0.3081(5) 0.30018(18) 0.4003(4) 0.0471(15) Uani 1 1 d . . . . .
C37 C 0.2340(5) 0.3652(2) 0.1944(4) 0.0495(16) Uani 1 1 d . . . . .
C14 C 0.3463(5) 0.5845(2) 0.6095(5) 0.0571(17) Uani 1 1 d . . . . .
C9 C 0.5791(4) 0.5936(2) 0.3430(4) 0.0494(16) Uani 1 1 d . . . . .
C10 C 0.5836(5) 0.6353(2) 0.3956(4) 0.0494(16) Uani 1 1 d . . . . .
C32 C 0.2947(5) 0.4002(2) 0.1657(4) 0.0514(16) Uani 1 1 d . . . . .
C33 C 0.2618(5) 0.4419(2) 0.1266(4) 0.0555(17) Uani 1 1 d . . . . .
C23 C 0.3419(5) 0.5196(2) 0.1556(4) 0.0496(16) Uani 1 1 d . . . . .
C35 C 0.1058(5) 0.4168(3) 0.1488(5) 0.0620(18) Uani 1 1 d . . . . .
C43 C 0.2418(5) 0.30205(19) 0.3255(5) 0.0551(17) Uani 1 1 d . . . . .
C20 C 0.4315(4) 0.55544(19) 0.2860(4) 0.0459(15) Uani 1 1 d . . . . .
C21 C 0.3761(5) 0.5947(2) 0.2762(5) 0.066(2) Uani 1 1 d . . . . .
H21 H 0.388043 0.620473 0.317900 0.079 Uiso 1 1 calc R U . . .
C36 C 0.1411(5) 0.3749(2) 0.1853(4) 0.0602(18) Uani 1 1 d . . . . .
H36 H 0.099719 0.351605 0.204973 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2839(5) 0.28562(19) 0.4895(5) 0.0506(16) Uani 1 1 d . . . . .
C34 C 0.1681(5) 0.4493(2) 0.1203(4) 0.0586(18) Uani 1 1 d . . . . .
H34 H 0.145636 0.478513 0.095033 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1258(6) 0.2770(2) 0.4304(6) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.5118(4) 0.5546(2) 0.3593(4) 0.0532(16) Uani 1 1 d . . . . .
H19A H 0.488627 0.558364 0.422142 0.064 Uiso 1 1 calc R U . . .
H19B H 0.543254 0.523680 0.357269 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6395(5) 0.5891(2) 0.2722(4) 0.0645(19) Uani 1 1 d . . . . .
H8 H 0.638467 0.560470 0.237278 0.077 Uiso 1 1 calc R U . . .
C56 C 0.6394(5) 0.6722(2) 0.3732(4) 0.0555(17) Uani 1 1 d . . . . .
C47 C 0.1944(6) 0.2755(2) 0.5012(5) 0.066(2) Uani 1 1 d . . . . .
H47 H 0.178255 0.266842 0.561991 0.079 Uiso 1 1 calc R U . . .
C55 C 0.7010(5) 0.6242(3) 0.2502(5) 0.068(2) Uani 1 1 d . . . . .
C24 C 0.2892(5) 0.5604(2) 0.1484(4) 0.0621(19) Uani 1 1 d . . . . .
H24 H 0.241254 0.562252 0.100309 0.075 Uiso 1 1 calc R U . . .
C38 C 0.2548(5) 0.5637(2) 0.5727(5) 0.0674(19) Uani 1 1 d D U . . .
C25 C 0.3035(5) 0.5988(2) 0.2089(5) 0.0636(19) Uani 1 1 d . . . . .
C42 C 0.2664(5) 0.3171(2) 0.2293(4) 0.0581(18) Uani 1 1 d . . . . .
H42A H 0.241774 0.293110 0.184011 0.070 Uiso 1 1 calc R U . . .
H42B H 0.334075 0.316312 0.228484 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6302(5) 0.5666(3) 0.6008(5) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.638171 0.575910 0.535989 0.104 Uiso 1 1 calc R U . . .
H11B H 0.615582 0.532817 0.603101 0.104 Uiso 1 1 calc R U . . .
H11C H 0.687082 0.572785 0.639171 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6958(6) 0.6661(3) 0.3013(5) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.733479 0.691868 0.285381 0.094 Uiso 1 1 calc R U . . .
C49 C 0.1532(5) 0.2895(2) 0.3426(6) 0.069(2) Uani 1 1 d . . . . .
H49 H 0.108255 0.289467 0.291417 0.083 Uiso 1 1 calc R U . . .
C45 C 0.3564(5) 0.2830(2) 0.5698(5) 0.0631(19) Uani 1 1 d . . . . .
H45A H 0.342784 0.255993 0.610677 0.076 Uiso 1 1 calc R U . . .
H45B H 0.416873 0.277238 0.544910 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3226(5) 0.4795(2) 0.0887(4) 0.0571(18) Uani 1 1 d . . . . .
H30A H 0.381445 0.464872 0.073868 0.069 Uiso 1 1 calc R U . . .
H30B H 0.292821 0.492132 0.029802 0.069 Uiso 1 1 calc R U . . .
C50 C 0.2398(6) 0.6415(3) 0.1988(5) 0.086(3) Uani 1 1 d D . . . .
C1 C 0.0274(7) 0.2673(3) 0.4503(6) 0.096(3) Uani 1 1 d D . . . .
C28 C 0.0038(6) 0.4257(2) 0.1370(5) 0.086(3) Uani 1 1 d D . . . .
C15 C 0.7698(6) 0.6183(3) 0.1750(6) 0.090(3) Uani 1 1 d . . . . .
C51 C 0.2688(8) 0.6816(3) 0.2647(9) 0.156(5) Uani 1 1 d D . . . .
H51A H 0.255496 0.673064 0.328598 0.235 Uiso 1 1 calc R U . . .
H51B H 0.234941 0.710376 0.245811 0.235 Uiso 1 1 calc R U . . .
H51C H 0.334710 0.687302 0.262209 0.235 Uiso 1 1 calc R U . . .
C29 C -0.0554(6) 0.3863(3) 0.1752(7) 0.119(4) Uani 1 1 d D . . . .
H29A H -0.038666 0.355888 0.148339 0.179 Uiso 1 1 calc R U . . .
H29B H -0.120243 0.392913 0.158296 0.179 Uiso 1 1 calc R U . . .
H29C H -0.045142 0.384977 0.243445 0.179 Uiso 1 1 calc R U . . .
C18 C 0.7694(8) 0.5681(3) 0.1364(6) 0.123(4) Uani 1 1 d . . . . .
H18A H 0.786295 0.545824 0.187101 0.185 Uiso 1 1 calc R U . . .
H18B H 0.813694 0.565701 0.088278 0.185 Uiso 1 1 calc R U . . .
H18C H 0.707991 0.560393 0.108860 0.185 Uiso 1 1 calc R U . . .
C12 C 0.4425(9) 0.6880(3) 0.7788(7) 0.145(5) Uani 1 1 d . . . . .
H12A H 0.457090 0.718549 0.750899 0.217 Uiso 1 1 calc R U . . .
H12B H 0.475164 0.685295 0.840649 0.217 Uiso 1 1 calc R U . . .
H12C H 0.376354 0.686003 0.785200 0.217 Uiso 1 1 calc R U . . .
C52 C 0.2372(8) 0.6599(3) 0.0986(7) 0.122(4) Uani 1 1 d D . . . .
H52A H 0.299999 0.664852 0.080638 0.183 Uiso 1 1 calc R U . . .
H52B H 0.203638 0.689879 0.094236 0.183 Uiso 1 1 calc R U . . .
H52C H 0.206453 0.636636 0.056478 0.183 Uiso 1 1 calc R U . . .
C27 C -0.0189(8) 0.4721(4) 0.1852(8) 0.144(4) Uani 1 1 d D . . . .
H27A H -0.002328 0.469444 0.252391 0.216 Uiso 1 1 calc R U . . .
H27B H -0.084643 0.478530 0.174999 0.216 Uiso 1 1 calc R U . . .
H27C H 0.015884 0.497971 0.159027 0.216 Uiso 1 1 calc R U . . .
C4 C -0.0391(8) 0.2686(5) 0.3643(9) 0.174(6) Uani 1 1 d D . . . .
H4A H -0.042271 0.300805 0.339132 0.261 Uiso 1 1 calc R U . . .
H4B H -0.100025 0.258766 0.381360 0.261 Uiso 1 1 calc R U . . .
H4C H -0.017894 0.246939 0.316887 0.261 Uiso 1 1 calc R U . . .
C2 C 0.0182(7) 0.2188(3) 0.4941(8) 0.138(5) Uani 1 1 d D . . . .
H2A H 0.020739 0.194388 0.445661 0.207 Uiso 1 1 calc R U . . .
H2B H -0.040478 0.216682 0.522912 0.207 Uiso 1 1 calc R U . . .
H2C H 0.068532 0.213859 0.541894 0.207 Uiso 1 1 calc R U . . .
C5 C -0.0258(7) 0.4297(4) 0.0323(6) 0.127(4) Uani 1 1 d D . . . .
H5A H 0.008224 0.455480 0.004713 0.191 Uiso 1 1 calc R U . . .
H5B H -0.091641 0.436400 0.024565 0.191 Uiso 1 1 calc R U . . .
H5C H -0.012779 0.399903 0.000988 0.191 Uiso 1 1 calc R U . . .
C16 C 0.8661(7) 0.6272(5) 0.2174(9) 0.178(6) Uani 1 1 d . . . . .
H16A H 0.869387 0.658820 0.245452 0.267 Uiso 1 1 calc R U . . .
H16B H 0.909554 0.625078 0.168471 0.267 Uiso 1 1 calc R U . . .
H16C H 0.881644 0.603400 0.265657 0.267 Uiso 1 1 calc R U . . .
C53 C 0.1434(7) 0.6279(4) 0.2215(8) 0.129(4) Uani 1 1 d D . . . .
H53A H 0.120276 0.602910 0.178773 0.194 Uiso 1 1 calc R U . . .
H53B H 0.103209 0.655644 0.214407 0.194 Uiso 1 1 calc R U . . .
H53C H 0.144327 0.616410 0.286087 0.194 Uiso 1 1 calc R U . . .
C54 C 0.7452(9) 0.6528(4) 0.0950(7) 0.139(5) Uani 1 1 d . . . . .
H54A H 0.682847 0.646240 0.068647 0.208 Uiso 1 1 calc R U . . .
H54B H 0.788447 0.648918 0.046258 0.208 Uiso 1 1 calc R U . . .
H54C H 0.748515 0.685316 0.118712 0.208 Uiso 1 1 calc R U . . .
C3 C -0.0055(8) 0.3035(5) 0.5177(11) 0.175(6) Uani 1 1 d D . . . .
H3A H 0.024049 0.297897 0.580134 0.263 Uiso 1 1 calc R U . . .
H3B H -0.072181 0.300951 0.520085 0.263 Uiso 1 1 calc R U . . .
H3C H 0.010108 0.335341 0.496603 0.263 Uiso 1 1 calc R U . . .
C31 C 0.6454(10) 0.4325(5) 0.1145(8) 0.182(6) Uani 1 1 d . U . . .
H31A H 0.633969 0.465058 0.093211 0.272 Uiso 1 1 calc R U . . .
H31B H 0.673882 0.414596 0.065686 0.272 Uiso 1 1 calc R U . . .
H31C H 0.686487 0.432803 0.171505 0.272 Uiso 1 1 calc R U . . .
C13 C 0.3481(10) 0.7201(4) 0.5098(10) 0.183(6) Uani 1 1 d . U . . .
H13A H 0.349578 0.751336 0.480014 0.275 Uiso 1 1 calc R U . . .
H13B H 0.296015 0.718596 0.549238 0.275 Uiso 1 1 calc R U . . .
H13C H 0.341443 0.695594 0.461491 0.275 Uiso 1 1 calc R U . . .
C26 C 0.1868(8) 0.6033(4) 0.5762(13) 0.172(8) Uani 0.891(14) 1 d D . P A 1
H26A H 0.175319 0.610001 0.641485 0.258 Uiso 0.891(14) 1 calc R U P A 1
H26B H 0.129210 0.594077 0.541927 0.258 Uiso 0.891(14) 1 calc R U P A 1
H26C H 0.211289 0.631658 0.547574 0.258 Uiso 0.891(14) 1 calc R U P A 1
C6 C 0.2603(9) 0.5479(5) 0.4733(7) 0.141(7) Uani 0.891(14) 1 d D . P A 1
H6A H 0.266559 0.575642 0.433181 0.212 Uiso 0.891(14) 1 calc R U P A 1
H6B H 0.204399 0.530600 0.452891 0.212 Uiso 0.891(14) 1 calc R U P A 1
H6C H 0.313606 0.527194 0.468919 0.212 Uiso 0.891(14) 1 calc R U P A 1
C39 C 0.2257(10) 0.5226(5) 0.6299(10) 0.160(8) Uani 0.891(14) 1 d D . P A 1
H39A H 0.264860 0.495278 0.619162 0.240 Uiso 0.891(14) 1 calc R U P A 1
H39B H 0.161744 0.514620 0.611535 0.240 Uiso 0.891(14) 1 calc R U P A 1
H39C H 0.231426 0.531093 0.696320 0.240 Uiso 0.891(14) 1 calc R U P A 1
C40 C 0.230(4) 0.5884(19) 0.482(2) 0.041(16) Uani 0.109(14) 1 d D U P A 2
H40A H 0.238289 0.622651 0.490128 0.062 Uiso 0.109(14) 1 calc R U P A 2
H40B H 0.166161 0.581687 0.461460 0.062 Uiso 0.109(14) 1 calc R U P A 2
H40C H 0.270130 0.577172 0.434254 0.062 Uiso 0.109(14) 1 calc R U P A 2
C7 C 0.272(5) 0.5142(12) 0.540(6) 0.08(2) Uani 0.109(14) 1 d D U P A 2
H7A H 0.320870 0.514654 0.496517 0.114 Uiso 0.109(14) 1 calc R U P A 2
H7B H 0.216171 0.501187 0.509357 0.114 Uiso 0.109(14) 1 calc R U P A 2
H7C H 0.291775 0.494459 0.594480 0.114 Uiso 0.109(14) 1 calc R U P A 2
C41 C 0.185(4) 0.567(3) 0.645(4) 0.072(17) Uani 0.109(14) 1 d D U P A 2
H41A H 0.213576 0.558058 0.706082 0.108 Uiso 0.109(14) 1 calc R U P A 2
H41B H 0.134064 0.545296 0.627795 0.108 Uiso 0.109(14) 1 calc R U P A 2
H41C H 0.161848 0.599373 0.647121 0.108 Uiso 0.109(14) 1 calc R U P A 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 Ti2 3.1779(16) 3_666 ?
Ti1 O2 1.914(4) . ?
Ti1 O5 2.053(5) . ?
Ti1 O3 2.016(4) . ?
Ti1 O10 1.824(5) 3_666 ?
Ti1 O1 1.795(4) . ?
Ti1 O4 2.094(5) . ?
Ti2 O8 1.814(4) . ?
Ti2 O2 2.080(4) 3_666 ?
Ti2 O6 2.125(5) 3_666 ?
Ti2 O3 2.044(4) 3_666 ?
Ti2 O9 1.842(5) . ?
Ti2 O7 1.837(5) . ?
O8 C22 1.357(7) . ?
O2 C11 1.427(7) . ?
O6 C14 1.267(8) . ?
O5 C14 1.273(8) . ?
O3 C12 1.404(8) . ?
O10 C44 1.358(7) . ?
O9 C32 1.367(8) . ?
O1 C10 1.373(7) . ?
O4 C13 1.370(12) . ?
O7 C31 1.353(12) . ?
C22 C23 1.407(8) . ?
C22 C20 1.389(8) . ?
C44 C43 1.397(9) . ?
C44 C46 1.411(8) . ?
C37 C32 1.406(9) . ?
C37 C36 1.383(9) . ?
C37 C42 1.514(8) . ?
C14 C38 1.522(10) . ?
C9 C10 1.398(8) . ?
C9 C19 1.506(8) . ?
C9 C8 1.396(8) . ?
C10 C56 1.376(8) . ?
C32 C33 1.377(9) . ?
C33 C34 1.383(9) . ?
C33 C30 1.511(9) . ?
C23 C24 1.387(9) . ?
C23 C30 1.498(8) . ?
C35 C36 1.382(9) . ?
C35 C34 1.376(9) . ?
C35 C28 1.510(11) . ?
C43 C42 1.510(9) . ?
C43 C49 1.381(9) . ?
C20 C21 1.376(9) . ?
C20 C19 1.520(9) . ?
C21 H21 0.9500 . ?
C21 C25 1.389(9) . ?
C36 H36 0.9500 . ?
C46 C47 1.361(9) . ?
C46 C45 1.513(9) . ?
C34 H34 0.9500 . ?
C48 C47 1.377(10) . ?
C48 C49 1.394(10) . ?
C48 C1 1.511(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C55 1.390(9) . ?
C56 C17 1.375(9) . ?
C56 C45 1.505(8) 3_666 ?
C47 H47 0.9500 . ?
C55 C17 1.397(9) . ?
C55 C15 1.534(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(9) . ?
C38 C26 1.501(8) . ?
C38 C6 1.501(8) . ?
C38 C39 1.499(8) . ?
C38 C40 1.502(10) . ?
C38 C7 1.500(10) . ?
C38 C41 1.503(10) . ?
C25 C50 1.526(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 0.9500 . ?
C49 H49 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C50 C51 1.516(8) . ?
C50 C52 1.525(8) . ?
C50 C53 1.519(8) . ?
C1 C4 1.517(9) . ?
C1 C2 1.517(8) . ?
C1 C3 1.510(9) . ?
C28 C29 1.534(8) . ?
C28 C27 1.528(8) . ?
C28 C5 1.536(8) . ?
C15 C18 1.524(11) . ?
C15 C16 1.515(13) . ?
C15 C54 1.529(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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 Ti2 39.12(11) . 3_666 ?
O2 Ti1 O5 89.67(17) . . ?
O2 Ti1 O3 77.19(17) . . ?
O2 Ti1 O4 165.77(18) . . ?
O5 Ti1 Ti2 79.95(12) . 3_666 ?
O5 Ti1 O4 84.6(2) . . ?
O3 Ti1 Ti2 38.82(12) . 3_666 ?
O3 Ti1 O5 83.74(19) . . ?
O3 Ti1 O4 89.23(18) . . ?
O10 Ti1 Ti2 102.36(14) 3_666 3_666 ?
O10 Ti1 O2 97.66(19) 3_666 . ?
O10 Ti1 O5 170.88(19) 3_666 . ?
O10 Ti1 O3 92.57(19) 3_666 . ?
O10 Ti1 O4 87.0(2) 3_666 . ?
O1 Ti1 Ti2 132.28(13) . 3_666 ?
O1 Ti1 O2 95.43(17) . . ?
O1 Ti1 O5 88.25(19) . . ?
O1 Ti1 O3 169.10(18) . . ?
O1 Ti1 O10 96.4(2) . 3_666 ?
O1 Ti1 O4 97.39(19) . . ?
O4 Ti1 Ti2 126.77(14) . 3_666 ?
O8 Ti2 Ti1 124.48(13) . 3_666 ?
O8 Ti2 O2 91.23(16) . 3_666 ?
O8 Ti2 O6 86.73(19) . 3_666 ?
O8 Ti2 O3 161.52(18) . 3_666 ?
O8 Ti2 O9 98.9(2) . . ?
O8 Ti2 O7 100.7(2) . . ?
O2 Ti2 Ti1 35.51(10) 3_666 3_666 ?
O2 Ti2 O6 81.41(16) 3_666 3_666 ?
O6 Ti2 Ti1 73.96(12) 3_666 3_666 ?
O3 Ti2 Ti1 38.18(11) 3_666 3_666 ?
O3 Ti2 O2 73.00(15) 3_666 3_666 ?
O3 Ti2 O6 81.53(19) 3_666 3_666 ?
O9 Ti2 Ti1 97.59(14) . 3_666 ?
O9 Ti2 O2 92.10(18) . 3_666 ?
O9 Ti2 O6 171.51(18) . 3_666 ?
O9 Ti2 O3 91.38(19) . 3_666 ?
O7 Ti2 Ti1 129.11(17) . 3_666 ?
O7 Ti2 O2 163.6(2) . 3_666 ?
O7 Ti2 O6 88.0(2) . 3_666 ?
O7 Ti2 O3 93.13(19) . 3_666 ?
O7 Ti2 O9 97.1(2) . . ?
C22 O8 Ti2 158.9(4) . . ?
Ti1 O2 Ti2 105.37(17) . 3_666 ?
C11 O2 Ti1 127.9(4) . . ?
C11 O2 Ti2 125.5(4) . 3_666 ?
C14 O6 Ti2 133.4(4) . 3_666 ?
C14 O5 Ti1 128.6(4) . . ?
Ti1 O3 Ti2 103.00(17) . 3_666 ?
C12 O3 Ti1 131.4(5) . . ?
C12 O3 Ti2 124.8(5) . 3_666 ?
C44 O10 Ti1 147.7(4) . 3_666 ?
C32 O9 Ti2 141.5(4) . . ?
C10 O1 Ti1 154.1(4) . . ?
C13 O4 Ti1 129.8(6) . . ?
C31 O7 Ti2 132.6(6) . . ?
O8 C22 C23 118.4(5) . . ?
O8 C22 C20 121.0(6) . . ?
C20 C22 C23 120.6(6) . . ?
O10 C44 C43 119.2(6) . . ?
O10 C44 C46 120.6(6) . . ?
C43 C44 C46 120.2(6) . . ?
C32 C37 C42 122.5(6) . . ?
C36 C37 C32 117.9(6) . . ?
C36 C37 C42 119.4(6) . . ?
O6 C14 O5 123.5(6) . . ?
O6 C14 C38 118.3(6) . . ?
O5 C14 C38 118.1(6) . . ?
C10 C9 C19 122.6(5) . . ?
C8 C9 C10 117.5(6) . . ?
C8 C9 C19 119.9(5) . . ?
O1 C10 C9 118.5(5) . . ?
O1 C10 C56 120.2(5) . . ?
C56 C10 C9 121.3(6) . . ?
O9 C32 C37 120.4(6) . . ?
O9 C32 C33 118.8(6) . . ?
C33 C32 C37 120.7(7) . . ?
C32 C33 C34 118.2(6) . . ?
C32 C33 C30 123.5(7) . . ?
C34 C33 C30 118.3(6) . . ?
C22 C23 C30 121.7(6) . . ?
C24 C23 C22 118.2(6) . . ?
C24 C23 C30 120.1(6) . . ?
C36 C35 C28 121.7(6) . . ?
C34 C35 C36 116.5(7) . . ?
C34 C35 C28 121.7(6) . . ?
C44 C43 C42 121.0(6) . . ?
C49 C43 C44 117.7(6) . . ?
C49 C43 C42 121.4(7) . . ?
C22 C20 C19 121.2(5) . . ?
C21 C20 C22 118.5(6) . . ?
C21 C20 C19 120.2(5) . . ?
C20 C21 H21 118.2 . . ?
C20 C21 C25 123.6(6) . . ?
C25 C21 H21 118.2 . . ?
C37 C36 H36 118.5 . . ?
C35 C36 C37 123.0(6) . . ?
C35 C36 H36 118.5 . . ?
C44 C46 C45 119.9(6) . . ?
C47 C46 C44 118.5(7) . . ?
C47 C46 C45 121.6(6) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 C33 123.6(7) . . ?
C35 C34 H34 118.2 . . ?
C47 C48 C49 115.7(7) . . ?
C47 C48 C1 120.7(7) . . ?
C49 C48 C1 123.6(8) . . ?
C9 C19 C20 111.3(5) . . ?
C9 C19 H19A 109.4 . . ?
C9 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C9 C8 H8 118.3 . . ?
C55 C8 C9 123.4(6) . . ?
C55 C8 H8 118.3 . . ?
C10 C56 C45 120.9(6) . 3_666 ?
C17 C56 C10 118.4(6) . . ?
C17 C56 C45 120.5(6) . 3_666 ?
C46 C47 C48 124.0(7) . . ?
C46 C47 H47 118.0 . . ?
C48 C47 H47 118.0 . . ?
C8 C55 C17 115.3(7) . . ?
C8 C55 C15 123.3(6) . . ?
C17 C55 C15 121.4(7) . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(7) . . ?
C25 C24 H24 118.6 . . ?
C26 C38 C14 105.6(7) . . ?
C26 C38 C6 109.4(11) . . ?
C6 C38 C14 109.8(7) . . ?
C39 C38 C14 112.7(7) . . ?
C39 C38 C26 110.2(11) . . ?
C39 C38 C6 109.0(9) . . ?
C40 C38 C14 106(2) . . ?
C40 C38 C41 116(4) . . ?
C7 C38 C14 108(3) . . ?
C7 C38 C40 102(4) . . ?
C7 C38 C41 114(4) . . ?
C41 C38 C14 111(3) . . ?
C21 C25 C24 116.2(6) . . ?
C21 C25 C50 124.3(6) . . ?
C24 C25 C50 119.5(7) . . ?
C37 C42 H42A 107.9 . . ?
C37 C42 H42B 107.9 . . ?
C43 C42 C37 117.8(5) . . ?
C43 C42 H42A 107.9 . . ?
C43 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C56 C17 C55 123.8(7) . . ?
C56 C17 H17 118.1 . . ?
C55 C17 H17 118.1 . . ?
C43 C49 C48 123.8(8) . . ?
C43 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C56 C45 C46 111.8(5) 3_666 . ?
C56 C45 H45A 109.3 3_666 . ?
C56 C45 H45B 109.3 3_666 . ?
H45A C45 H45B 107.9 . . ?
C33 C30 H30A 109.0 . . ?
C33 C30 H30B 109.0 . . ?
C23 C30 C33 113.0(5) . . ?
C23 C30 H30A 109.0 . . ?
C23 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C25 C50 C52 109.4(6) . . ?
C51 C50 C25 112.9(7) . . ?
C51 C50 C52 108.7(8) . . ?
C51 C50 C53 106.2(9) . . ?
C53 C50 C25 110.4(7) . . ?
C53 C50 C52 109.0(8) . . ?
C48 C1 C4 114.0(8) . . ?
C48 C1 C2 110.7(7) . . ?
C4 C1 C2 106.7(8) . . ?
C3 C1 C48 110.3(8) . . ?
C3 C1 C4 106.8(10) . . ?
C3 C1 C2 107.9(10) . . ?
C35 C28 C29 114.6(7) . . ?
C35 C28 C27 109.5(7) . . ?
C35 C28 C5 109.3(7) . . ?
C29 C28 C5 106.0(8) . . ?
C27 C28 C29 108.4(8) . . ?
C27 C28 C5 108.8(8) . . ?
C18 C15 C55 111.7(7) . . ?
C18 C15 C54 109.0(8) . . ?
C16 C15 C55 109.7(7) . . ?
C16 C15 C18 106.3(9) . . ?
C16 C15 C54 111.1(10) . . ?
C54 C15 C55 109.1(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C28 C5 H5A 109.5 . . ?
C28 C5 H5B 109.5 . . ?
C28 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C15 C54 H54A 109.5 . . ?
C15 C54 H54B 109.5 . . ?
C15 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C26 H26A 109.5 . . ?
C38 C26 H26B 109.5 . . ?
C38 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C38 C6 H6A 109.5 . . ?
C38 C6 H6B 109.5 . . ?
C38 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C7 H7A 109.5 . . ?
C38 C7 H7B 109.5 . . ?
C38 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
Ti1 Ti2 O8 C22 -89.3(10) 3_666 . . . ?
Ti1 Ti2 O9 C32 90.5(6) 3_666 . . . ?
Ti1 Ti2 O7 C31 -92.5(10) 3_666 . . . ?
Ti1 O5 C14 O6 -0.7(9) . . . . ?
Ti1 O5 C14 C38 -177.1(4) . . . . ?
Ti1 O10 C44 C43 119.1(7) 3_666 . . . ?
Ti1 O10 C44 C46 -63.4(9) 3_666 . . . ?
Ti1 O1 C10 C9 127.3(8) . . . . ?
Ti1 O1 C10 C56 -55.7(11) . . . . ?
Ti2 Ti1 O1 C10 -87.1(8) 3_666 . . . ?
Ti2 O8 C22 C23 -39.3(13) . . . . ?
Ti2 O8 C22 C20 140.2(8) . . . . ?
Ti2 O6 C14 O5 8.7(9) 3_666 . . . ?
Ti2 O6 C14 C38 -174.9(4) 3_666 . . . ?
Ti2 O9 C32 C37 -116.6(6) . . . . ?
Ti2 O9 C32 C33 65.7(8) . . . . ?
O8 Ti2 O9 C32 -36.3(7) . . . . ?
O8 Ti2 O7 C31 61.1(10) . . . . ?
O8 C22 C23 C24 180.0(5) . . . . ?
O8 C22 C23 C30 -1.3(8) . . . . ?
O8 C22 C20 C21 -179.1(5) . . . . ?
O8 C22 C20 C19 3.1(8) . . . . ?
O2 Ti1 O1 C10 -72.3(8) . . . . ?
O2 Ti2 O8 C22 -75.9(10) 3_666 . . . ?
O2 Ti2 O9 C32 55.2(6) 3_666 . . . ?
O2 Ti2 O7 C31 -74.8(13) 3_666 . . . ?
O6 Ti2 O8 C22 -157.3(10) 3_666 . . . ?
O6 Ti2 O7 C31 -25.2(10) 3_666 . . . ?
O6 C14 C38 C26 118.7(10) . . . . ?
O6 C14 C38 C6 -123.4(9) . . . . ?
O6 C14 C38 C39 -1.7(12) . . . . ?
O6 C14 C38 C40 -174(2) . . . . ?
O6 C14 C38 C7 -66(4) . . . . ?
O6 C14 C38 C41 59(4) . . . . ?
O5 Ti1 O1 C10 -161.8(8) . . . . ?
O5 C14 C38 C26 -64.7(10) . . . . ?
O5 C14 C38 C6 53.2(10) . . . . ?
O5 C14 C38 C39 174.9(10) . . . . ?
O5 C14 C38 C40 2(3) . . . . ?
O5 C14 C38 C7 110(4) . . . . ?
O5 C14 C38 C41 -124(4) . . . . ?
O3 Ti1 O1 C10 -119.2(12) . . . . ?
O3 Ti2 O8 C22 -106.8(11) 3_666 . . . ?
O3 Ti2 O9 C32 128.3(6) 3_666 . . . ?
O3 Ti2 O7 C31 -106.6(10) 3_666 . . . ?
O10 Ti1 O1 C10 26.0(8) 3_666 . . . ?
O10 C44 C43 C42 -2.0(8) . . . . ?
O10 C44 C43 C49 177.8(5) . . . . ?
O10 C44 C46 C47 179.9(5) . . . . ?
O10 C44 C46 C45 1.7(8) . . . . ?
O9 Ti2 O8 C22 16.4(10) . . . . ?
O9 Ti2 O7 C31 161.7(10) . . . . ?
O9 C32 C33 C34 -179.4(5) . . . . ?
O9 C32 C33 C30 1.7(8) . . . . ?
O1 C10 C56 C17 178.7(6) . . . . ?
O1 C10 C56 C45 2.8(10) . . . 3_666 ?
O4 Ti1 O1 C10 113.9(8) . . . . ?
O7 Ti2 O8 C22 115.4(10) . . . . ?
O7 Ti2 O9 C32 -138.4(6) . . . . ?
C22 C23 C24 C25 -1.6(10) . . . . ?
C22 C23 C30 C33 85.8(8) . . . . ?
C22 C20 C21 C25 -0.2(10) . . . . ?
C22 C20 C19 C9 117.7(6) . . . . ?
C44 C43 C42 C37 -107.9(7) . . . . ?
C44 C43 C49 C48 2.5(10) . . . . ?
C44 C46 C47 C48 2.3(10) . . . . ?
C44 C46 C45 C56 94.1(7) . . . 3_666 ?
C37 C32 C33 C34 3.0(8) . . . . ?
C37 C32 C33 C30 -175.9(5) . . . . ?
C9 C10 C56 C17 -4.3(11) . . . . ?
C9 C10 C56 C45 179.8(6) . . . 3_666 ?
C9 C8 C55 C17 -2.9(11) . . . . ?
C9 C8 C55 C15 177.6(7) . . . . ?
C10 C9 C19 C20 102.5(7) . . . . ?
C10 C9 C8 C55 -2.0(11) . . . . ?
C10 C56 C17 C55 -1.1(12) . . . . ?
C32 C37 C36 C35 0.6(9) . . . . ?
C32 C37 C42 C43 123.2(6) . . . . ?
C32 C33 C34 C35 -1.8(10) . . . . ?
C32 C33 C30 C23 -99.4(7) . . . . ?
C23 C22 C20 C21 0.3(9) . . . . ?
C23 C22 C20 C19 -177.5(5) . . . . ?
C23 C24 C25 C21 1.7(10) . . . . ?
C23 C24 C25 C50 -177.4(6) . . . . ?
C43 C44 C46 C47 -2.7(8) . . . . ?
C43 C44 C46 C45 179.1(5) . . . . ?
C20 C22 C23 C24 0.5(9) . . . . ?
C20 C22 C23 C30 179.2(5) . . . . ?
C20 C21 C25 C24 -0.8(10) . . . . ?
C20 C21 C25 C50 178.3(6) . . . . ?
C21 C20 C19 C9 -60.0(8) . . . . ?
C21 C25 C50 C51 5.3(12) . . . . ?
C21 C25 C50 C52 126.5(8) . . . . ?
C21 C25 C50 C53 -113.5(9) . . . . ?
C36 C37 C32 O9 180.0(5) . . . . ?
C36 C37 C32 C33 -2.4(8) . . . . ?
C36 C37 C42 C43 -60.2(8) . . . . ?
C36 C35 C34 C33 0.0(10) . . . . ?
C36 C35 C28 C29 4.4(10) . . . . ?
C36 C35 C28 C27 126.4(8) . . . . ?
C36 C35 C28 C5 -114.4(7) . . . . ?
C46 C44 C43 C42 -179.5(5) . . . . ?
C46 C44 C43 C49 0.4(8) . . . . ?
C34 C33 C30 C23 81.6(7) . . . . ?
C34 C35 C36 C37 0.6(10) . . . . ?
C34 C35 C28 C29 -178.3(7) . . . . ?
C34 C35 C28 C27 -56.2(9) . . . . ?
C34 C35 C28 C5 62.9(9) . . . . ?
C19 C9 C10 O1 3.5(9) . . . . ?
C19 C9 C10 C56 -173.5(6) . . . . ?
C19 C9 C8 C55 177.3(7) . . . . ?
C19 C20 C21 C25 177.6(6) . . . . ?
C8 C9 C10 O1 -177.2(6) . . . . ?
C8 C9 C10 C56 5.8(10) . . . . ?
C8 C9 C19 C20 -76.8(8) . . . . ?
C8 C55 C17 C56 4.6(12) . . . . ?
C8 C55 C15 C18 -6.4(12) . . . . ?
C8 C55 C15 C16 -124.0(10) . . . . ?
C8 C55 C15 C54 114.1(9) . . . . ?
C47 C46 C45 C56 -84.1(7) . . . 3_666 ?
C47 C48 C49 C43 -2.9(10) . . . . ?
C47 C48 C1 C4 -177.9(8) . . . . ?
C47 C48 C1 C2 -57.5(11) . . . . ?
C47 C48 C1 C3 61.9(10) . . . . ?
C24 C23 C30 C33 -95.6(7) . . . . ?
C24 C25 C50 C51 -175.7(8) . . . . ?
C24 C25 C50 C52 -54.4(10) . . . . ?
C24 C25 C50 C53 65.5(9) . . . . ?
C42 C37 C32 O9 -3.4(8) . . . . ?
C42 C37 C32 C33 174.2(5) . . . . ?
C42 C37 C36 C35 -176.1(6) . . . . ?
C42 C43 C49 C48 -177.6(6) . . . . ?
C17 C55 C15 C18 174.0(8) . . . . ?
C17 C55 C15 C16 56.5(12) . . . . ?
C17 C55 C15 C54 -65.4(11) . . . . ?
C49 C43 C42 C37 72.3(8) . . . . ?
C49 C48 C47 C46 0.4(10) . . . . ?
C49 C48 C1 C4 4.6(12) . . . . ?
C49 C48 C1 C2 125.0(9) . . . . ?
C49 C48 C1 C3 -115.6(10) . . . . ?
C45 C46 C47 C48 -179.5(6) . . . . ?
C45 C56 C17 C55 174.8(7) 3_666 . . . ?
C30 C33 C34 C35 177.2(6) . . . . ?
C30 C23 C24 C25 179.7(6) . . . . ?
C1 C48 C47 C46 -177.3(6) . . . . ?
C1 C48 C49 C43 174.7(7) . . . . ?
C28 C35 C36 C37 178.1(6) . . . . ?
C28 C35 C34 C33 -177.4(6) . . . . ?
C15 C55 C17 C56 -175.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 262.6 0.0 ?
2 0.000 0.500 0.500 262.6 0.0 ?
3 0.500 1.000 0.500 329.3 49.9 ?
4 0.500 0.500 1.000 329.3 49.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.676
_oxdiff_exptl_absorpt_empirical_full_min 0.379
####################################################################### 
# 
# 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_Ti4-3
_database_code_depnum_ccdc_archive 'CCDC 2019348'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H136 N4 O22 Ti4'
_chemical_formula_sum            'C104 H136 N4 O22 Ti4'
_chemical_formula_weight         1985.76
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2318(11)
_cell_length_b                   14.6532(12)
_cell_length_c                   18.0810(15)
_cell_angle_alpha                103.020(6)
_cell_angle_beta                 102.821(6)
_cell_angle_gamma                107.509(5)
_cell_volume                     3328.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.2
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5766
_reflns_number_total             13068
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N42-C43
 1.45 with sigma of 0.01
 N42A-C43A
 1.45 with sigma of 0.01
 C33-C26 \\sim C33-C34 \\sim C33-C27 \\sim C33-C35 \\sim C33-C28 \\sim C33-C36
 with sigma of 0.01
 C37-C8 \\sim C37-C9 \\sim C37-C32 \\sim C37-C5 \\sim C37-C6 \\sim C37-C7
 with sigma of 0.01
 C38-C11 \\sim C38-C12 \\sim C38-C10
 with sigma of 0.01
 C1-C2 \\sim C1-C3 \\sim C1-C4
 with sigma of 0.01
 N42-C20 \\sim N42A-C20
 with sigma of 0.01
 N42-C42 \\sim N42-C43
 with sigma of 0.01
 N42A-C42A \\sim N42A-C43A
 with sigma of 0.01
3. Rigid bond restraints
 C36, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O00F, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C34, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C36 \\sim C33: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C7 \\sim C37: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C5 \\sim C37: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
Uanis(C36) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(N42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(N42A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
 Sof(H20A)=Sof(N42A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(H20)=Sof(N42)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=FVAR(3)
 Fixed Sof: H40(0.5) H40A(0.5) O1(0.5) O2(0.5) O3(0.5) O6(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00J(H00C,H00D), C00N(H00E,H00F), C19(H19A,H19B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C00O(H00O), C00R(H00R), C00T(H00T), C13(H13), C30(H30), C010(H010),
 C21(H21), C23(H23), C01D(H01D), C40(H40), C40(H40A), C20(H20), C20(H20A)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C01V(H01A,H01B,H01C), C01W(H01E,H01F,
 H01G), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C36(H36A,
 H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C5(H5A,H5B,H5C), C9(H9A,
 H9B,H9C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =   0, Ralpha = 0.129
;
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 0.63014(5) 0.49715(5) 0.74703(4) 0.0492(2) Uani 1 1 d . . . . .
Ti2 Ti 0.80531(5) 0.54695(5) 0.66323(4) 0.0462(2) Uani 1 1 d . . . . .
O003 O 0.49968(18) 0.49493(17) 0.71137(13) 0.0439(6) Uani 1 1 d . . . . .
O004 O 0.78958(18) 0.58231(18) 0.57304(13) 0.0482(7) Uani 1 1 d . . . . .
O005 O 0.7106(2) 0.39409(19) 0.59475(15) 0.0560(7) Uani 1 1 d . . . . .
O006 O 0.5883(2) 0.36020(18) 0.65605(16) 0.0571(7) Uani 1 1 d . . . . .
O007 O 0.89959(19) 0.66888(18) 0.73377(14) 0.0502(7) Uani 1 1 d . . . . .
O008 O 0.67768(18) 0.60865(18) 0.83372(15) 0.0547(7) Uani 1 1 d . . . . .
O009 O 0.6921(2) 0.5570(2) 0.68577(19) 0.0880(11) Uani 1 1 d . . . . .
C00A C 0.6856(3) 0.7010(3) 0.87410(19) 0.0377(9) Uani 1 1 d . . . . .
C00B C 0.9523(2) 0.8211(3) 0.7005(2) 0.0382(9) Uani 1 1 d . . . . .
C00C C 0.5973(3) 0.7135(3) 0.88882(19) 0.0387(9) Uani 1 1 d . . . . .
C00D C 0.3993(3) 0.4761(2) 0.5527(2) 0.0399(9) Uani 1 1 d . . . . .
H00A H 0.465608 0.465435 0.566615 0.048 Uiso 1 1 calc R U . . .
H00B H 0.396053 0.502808 0.506900 0.048 Uiso 1 1 calc R U . . .
C00E C 0.3964(3) 0.5523(2) 0.6232(2) 0.0377(9) Uani 1 1 d . . . . .
O00F O 0.9228(2) 0.4981(2) 0.6377(2) 0.0958(11) Uani 1 1 d . U . . .
C00H C 0.4407(3) 0.6234(3) 0.7669(2) 0.0386(9) Uani 1 1 d . . . . .
C25 C 0.9192(3) 0.7689(3) 0.7521(2) 0.0416(9) Uani 1 1 d . . . . .
C00J C 0.8750(3) 0.7690(3) 0.8816(2) 0.0417(9) Uani 1 1 d . . . . .
H00C H 0.860022 0.696170 0.859025 0.050 Uiso 1 1 calc R U . . .
H00D H 0.934482 0.795621 0.931224 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6841(3) 0.6941(3) 0.4325(2) 0.0458(10) Uani 1 1 d . . . . .
H15 H 0.622468 0.677976 0.390429 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7814(3) 0.6484(3) 0.53303(19) 0.0357(8) Uani 1 1 d . . . . .
C31 C 0.7810(3) 0.7814(3) 0.90324(19) 0.0378(9) Uani 1 1 d . . . . .
C00N C 0.4918(3) 0.6298(3) 0.85161(19) 0.0414(9) Uani 1 1 d . . . . .
H00E H 0.446694 0.641139 0.884391 0.050 Uiso 1 1 calc R U . . .
H00F H 0.499241 0.564788 0.851746 0.050 Uiso 1 1 calc R U . . .
C00O C 0.3472(3) 0.6179(3) 0.6125(2) 0.0476(10) Uani 1 1 d . . . . .
H00O H 0.315205 0.615597 0.559724 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9607(3) 0.7666(3) 0.6220(2) 0.0424(9) Uani 1 1 d . . . . .
H19A H 1.020795 0.810076 0.611170 0.051 Uiso 1 1 calc R U . . .
H19B H 0.972561 0.704371 0.625825 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.4459(3) 0.5558(3) 0.7002(2) 0.0390(9) Uani 1 1 d . . . . .
C00R C 0.3892(3) 0.6878(3) 0.7531(2) 0.0492(10) Uani 1 1 d . . . . .
H00R H 0.385798 0.733615 0.797974 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7639(3) 0.7867(3) 0.4519(2) 0.0508(10) Uani 1 1 d . . . . .
C00T C 0.6068(3) 0.8075(3) 0.9349(2) 0.0449(9) Uani 1 1 d . . . . .
H00T H 0.546500 0.816394 0.944169 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8536(3) 0.8063(3) 0.5122(2) 0.0471(10) Uani 1 1 d . . . . .
H13 H 0.910370 0.867849 0.525192 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9067(3) 0.8214(3) 0.8221(2) 0.0406(9) Uani 1 1 d . . . . .
C18 C 0.8638(3) 0.7397(3) 0.55444(19) 0.0382(9) Uani 1 1 d . . . . .
C00X C 0.3424(3) 0.6888(3) 0.6776(2) 0.0539(11) Uani 1 1 d . . . . .
O00Y O 0.5718(3) 0.3973(3) 0.80659(18) 0.1096(14) Uani 1 1 d . . . . .
C30 C 0.7864(3) 0.8720(3) 0.9514(2) 0.0469(10) Uani 1 1 d . . . . .
H30 H 0.852075 0.925517 0.974428 0.056 Uiso 1 1 calc R U . . .
C010 C 0.6283(4) 0.3405(3) 0.6028(3) 0.0579(11) Uani 1 1 d . . . . .
H010 H 0.591808 0.276588 0.562966 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7007(3) 0.8894(3) 0.9682(2) 0.0452(9) Uani 1 1 d . . . . .
C21 C 0.9740(3) 0.9225(3) 0.7206(2) 0.0537(11) Uani 1 1 d . . . . .
H21 H 0.998602 0.957150 0.686011 0.064 Uiso 1 1 calc R U . . .
C22 C 0.9620(3) 0.9782(3) 0.7892(2) 0.0568(11) Uani 1 1 d . . . . .
C37 C 0.7073(3) 0.9912(3) 1.0179(2) 0.0602(11) Uani 1 1 d D U . . .
C23 C 0.9289(3) 0.9235(3) 0.8382(2) 0.0511(10) Uani 1 1 d . . . . .
H23 H 0.920922 0.958789 0.886001 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7525(3) 0.8602(3) 0.4051(3) 0.0697(13) Uani 1 1 d D U . . .
C38 C 0.2905(4) 0.7642(3) 0.6673(3) 0.0748(14) Uani 1 1 d D . . . .
N019 N 0.5255(4) 0.2527(3) 0.8371(3) 0.1036(16) Uani 1 1 d . . . . .
C1 C 0.9901(4) 1.0913(3) 0.8082(3) 0.0764(15) Uani 1 1 d D . . . .
C01D C 0.5713(5) 0.3100(4) 0.8003(3) 0.0928(17) Uani 1 1 d . . . . .
H01D H 0.606346 0.284468 0.766688 0.111 Uiso 1 1 calc R U . . .
C2 C 0.9453(6) 1.1183(5) 0.7363(3) 0.146(3) Uani 1 1 d D . . . .
H2A H 0.972474 1.095220 0.693327 0.220 Uiso 1 1 calc R U . . .
H2B H 0.964811 1.191534 0.750630 0.220 Uiso 1 1 calc R U . . .
H2C H 0.869614 1.085590 0.718182 0.220 Uiso 1 1 calc R U . . .
C12 C 0.2141(5) 0.7618(5) 0.7171(3) 0.133(3) Uani 1 1 d D . . . .
H12A H 0.157684 0.695630 0.696323 0.200 Uiso 1 1 calc R U . . .
H12B H 0.185421 0.814160 0.713146 0.200 Uiso 1 1 calc R U . . .
H12C H 0.251174 0.774155 0.773111 0.200 Uiso 1 1 calc R U . . .
C4 C 1.1087(5) 1.1412(4) 0.8335(4) 0.126(2) Uani 1 1 d D . . . .
H4A H 1.139303 1.129505 0.883007 0.188 Uiso 1 1 calc R U . . .
H4B H 1.128626 1.213845 0.842422 0.188 Uiso 1 1 calc R U . . .
H4C H 1.133969 1.112098 0.791321 0.188 Uiso 1 1 calc R U . . .
C3 C 0.9548(5) 1.1345(4) 0.8759(3) 0.125(2) Uani 1 1 d D . . . .
H3A H 0.882373 1.093315 0.866844 0.187 Uiso 1 1 calc R U . . .
H3B H 0.960949 1.203702 0.878752 0.187 Uiso 1 1 calc R U . . .
H3C H 0.998246 1.134549 0.926293 0.187 Uiso 1 1 calc R U . . .
C11 C 0.2243(5) 0.7392(5) 0.5831(3) 0.133(3) Uani 1 1 d D . . . .
H11A H 0.268587 0.749339 0.548815 0.200 Uiso 1 1 calc R U . . .
H11B H 0.184450 0.783237 0.581186 0.200 Uiso 1 1 calc R U . . .
H11C H 0.176612 0.668742 0.564069 0.200 Uiso 1 1 calc R U . . .
C10 C 0.3681(5) 0.8697(4) 0.7043(5) 0.166(3) Uani 1 1 d D . . . .
H10A H 0.410812 0.877271 0.757510 0.250 Uiso 1 1 calc R U . . .
H10B H 0.331759 0.916941 0.708900 0.250 Uiso 1 1 calc R U . . .
H10C H 0.412459 0.884180 0.670698 0.250 Uiso 1 1 calc R U . . .
C01V C 0.4682(6) 0.2843(5) 0.8884(4) 0.135(3) Uani 1 1 d . . . . .
H01A H 0.471039 0.352264 0.889692 0.203 Uiso 1 1 calc R U . . .
H01B H 0.499154 0.284407 0.942575 0.203 Uiso 1 1 calc R U . . .
H01C H 0.395847 0.237391 0.867539 0.203 Uiso 1 1 calc R U . . .
C01W C 0.5299(6) 0.1510(4) 0.8255(4) 0.142(3) Uani 1 1 d . . . . .
H01E H 0.460595 0.099986 0.795736 0.213 Uiso 1 1 calc R U . . .
H01F H 0.554024 0.142279 0.877618 0.213 Uiso 1 1 calc R U . . .
H01G H 0.577924 0.143400 0.795345 0.213 Uiso 1 1 calc R U . . .
C27 C 0.6559(6) 0.8812(6) 0.4071(5) 0.102(3) Uani 0.823(7) 1 d D U P A 1
H27A H 0.594950 0.819372 0.378096 0.153 Uiso 0.823(7) 1 calc R U P A 1
H27B H 0.652521 0.933212 0.381815 0.153 Uiso 0.823(7) 1 calc R U P A 1
H27C H 0.657326 0.904861 0.462673 0.153 Uiso 0.823(7) 1 calc R U P A 1
C28 C 0.8483(6) 0.9534(5) 0.4303(6) 0.132(4) Uani 0.823(7) 1 d D U P A 1
H28A H 0.864789 0.989434 0.487004 0.198 Uiso 0.823(7) 1 calc R U P A 1
H28B H 0.836259 0.997243 0.398495 0.198 Uiso 0.823(7) 1 calc R U P A 1
H28C H 0.906442 0.934479 0.421761 0.198 Uiso 0.823(7) 1 calc R U P A 1
C26 C 0.7346(6) 0.8066(5) 0.3164(3) 0.099(3) Uani 0.823(7) 1 d D U P A 1
H26A H 0.796754 0.793568 0.310797 0.148 Uiso 0.823(7) 1 calc R U P A 1
H26B H 0.720425 0.849513 0.284454 0.148 Uiso 0.823(7) 1 calc R U P A 1
H26C H 0.675389 0.742513 0.297774 0.148 Uiso 0.823(7) 1 calc R U P A 1
C36 C 0.8392(16) 0.887(2) 0.3693(17) 0.0699(15) Uani 0.177(7) 1 d D U P A 2
H36A H 0.904230 0.929385 0.411935 0.105 Uiso 0.177(7) 1 calc R U P A 2
H36B H 0.823643 0.922685 0.331658 0.105 Uiso 0.177(7) 1 calc R U P A 2
H36C H 0.846099 0.824584 0.341139 0.105 Uiso 0.177(7) 1 calc R U P A 2
C35 C 0.777(3) 0.9550(15) 0.4734(10) 0.096(11) Uani 0.177(7) 1 d D U P A 2
H35A H 0.727084 0.941076 0.503280 0.144 Uiso 0.177(7) 1 calc R U P A 2
H35B H 0.770912 1.009340 0.451730 0.144 Uiso 0.177(7) 1 calc R U P A 2
H35C H 0.847143 0.975430 0.509222 0.144 Uiso 0.177(7) 1 calc R U P A 2
C34 C 0.6489(15) 0.834(3) 0.344(2) 0.098(10) Uani 0.177(7) 1 d D U P A 2
H34A H 0.633340 0.895245 0.346765 0.146 Uiso 0.177(7) 1 calc R U P A 2
H34B H 0.594797 0.785103 0.355919 0.146 Uiso 0.177(7) 1 calc R U P A 2
H34C H 0.651438 0.804963 0.290688 0.146 Uiso 0.177(7) 1 calc R U P A 2
C16 C 0.6909(3) 0.6249(3) 0.4719(2) 0.0376(9) Uani 1 1 d . . . . .
C40 C 0.8257(6) 0.4524(5) 0.8005(4) 0.127(2) Uani 1 1 d . . . . .
H40 H 0.865565 0.426863 0.833845 0.152 Uiso 0.5 1 calc R U P B 1
H40A H 0.858900 0.498495 0.853030 0.152 Uiso 0.5 1 calc R U P C 2
O1 O 0.7434(4) 0.4508(4) 0.8132(3) 0.0471(14) Uani 0.5 1 d . . P D 1
O2 O 0.8664(4) 0.4832(4) 0.7489(3) 0.0479(14) Uani 0.5 1 d . . P D 1
O3 O 0.7746(4) 0.4917(4) 0.7512(3) 0.0582(15) Uani 0.5 1 d . . P D 2
O6 O 0.8449(9) 0.3484(10) 0.7932(8) 0.210(5) Uani 0.5 1 d . U P D 2
C5 C 0.764(3) 1.005(2) 1.1045(8) 0.0605(14) Uani 0.133(6) 1 d D U P E 2
H5A H 0.731825 0.944626 1.118457 0.091 Uiso 0.133(6) 1 calc R U P E 2
H5B H 0.760992 1.063866 1.140304 0.091 Uiso 0.133(6) 1 calc R U P E 2
H5C H 0.837179 1.014236 1.110102 0.091 Uiso 0.133(6) 1 calc R U P E 2
C9 C 0.6050(19) 1.000(3) 1.024(3) 0.100(15) Uani 0.133(6) 1 d D U P E 2
H9A H 0.553562 0.971147 0.970578 0.150 Uiso 0.133(6) 1 calc R U P E 2
H9B H 0.615440 1.070981 1.045764 0.150 Uiso 0.133(6) 1 calc R U P E 2
H9C H 0.580286 0.962965 1.059037 0.150 Uiso 0.133(6) 1 calc R U P E 2
C7 C 0.796(2) 1.076(2) 1.012(2) 0.0603(14) Uani 0.133(6) 1 d D U P E 2
H7A H 0.859691 1.061910 1.023728 0.090 Uiso 0.133(6) 1 calc R U P E 2
H7B H 0.805985 1.139952 1.050085 0.090 Uiso 0.133(6) 1 calc R U P E 2
H7C H 0.778832 1.080697 0.957512 0.090 Uiso 0.133(6) 1 calc R U P E 2
C6 C 0.8176(4) 1.0679(4) 1.0581(4) 0.090(2) Uani 0.867(6) 1 d D U P E 1
H6A H 0.857347 1.041713 1.093606 0.135 Uiso 0.867(6) 1 calc R U P E 1
H6B H 0.815935 1.131148 1.089316 0.135 Uiso 0.867(6) 1 calc R U P E 1
H6C H 0.850478 1.080336 1.017255 0.135 Uiso 0.867(6) 1 calc R U P E 1
C32 C 0.6593(6) 0.9784(4) 1.0839(4) 0.097(3) Uani 0.867(6) 1 d D U P E 1
H32A H 0.588490 0.928049 1.060442 0.146 Uiso 0.867(6) 1 calc R U P E 1
H32B H 0.657447 1.042920 1.112219 0.146 Uiso 0.867(6) 1 calc R U P E 1
H32C H 0.700827 0.955840 1.121418 0.146 Uiso 0.867(6) 1 calc R U P E 1
C8 C 0.6436(5) 1.0317(4) 0.9636(4) 0.106(3) Uani 0.867(6) 1 d D U P E 1
H8A H 0.671949 1.039356 0.919657 0.160 Uiso 0.867(6) 1 calc R U P E 1
H8B H 0.646654 1.097390 0.994393 0.160 Uiso 0.867(6) 1 calc R U P E 1
H8C H 0.571381 0.984509 0.941775 0.160 Uiso 0.867(6) 1 calc R U P E 1
C20 C 0.9361(6) 0.4206(5) 0.6347(4) 0.122(2) Uani 1 1 d D U . . .
H20 H 0.883354 0.375828 0.647735 0.146 Uiso 0.599(9) 1 calc R U P F 1
H20A H 0.890423 0.364060 0.642670 0.146 Uiso 0.401(9) 1 calc R U P F 2
N42 N 1.0016(7) 0.3805(6) 0.6187(6) 0.090(3) Uani 0.599(9) 1 d D U P F 1
C42 C 0.9993(8) 0.2839(6) 0.6071(5) 0.098(4) Uani 0.599(9) 1 d D . P F 1
H42A H 1.053995 0.283159 0.650606 0.147 Uiso 0.599(9) 1 calc R U P F 1
H42B H 1.010762 0.259503 0.556021 0.147 Uiso 0.599(9) 1 calc R U P F 1
H42C H 0.931667 0.239983 0.606482 0.147 Uiso 0.599(9) 1 calc R U P F 1
C43 C 1.0897(10) 0.4586(9) 0.6217(8) 0.093(4) Uani 0.599(9) 1 d D U P F 1
H43A H 1.087011 0.460460 0.567498 0.139 Uiso 0.599(9) 1 calc R U P F 1
H43B H 1.152083 0.446944 0.645909 0.139 Uiso 0.599(9) 1 calc R U P F 1
H43C H 1.091687 0.523003 0.653984 0.139 Uiso 0.599(9) 1 calc R U P F 1
N42A N 1.0250(14) 0.425(2) 0.6182(13) 0.127(7) Uani 0.401(9) 1 d D U P F 2
C42A C 1.1252(16) 0.410(2) 0.6495(17) 0.207(14) Uani 0.401(9) 1 d D . P F 2
H42D H 1.153329 0.441879 0.707502 0.310 Uiso 0.401(9) 1 calc R U P F 2
H42E H 1.175465 0.440365 0.624323 0.310 Uiso 0.401(9) 1 calc R U P F 2
H42F H 1.111798 0.337595 0.636751 0.310 Uiso 0.401(9) 1 calc R U P F 2
C43A C 1.0605(13) 0.4577(12) 0.5532(11) 0.108(7) Uani 0.401(9) 1 d D . P F 2
H43D H 1.001743 0.430769 0.503948 0.163 Uiso 0.401(9) 1 calc R U P F 2
H43E H 1.114624 0.432307 0.544058 0.163 Uiso 0.401(9) 1 calc R U P F 2
H43F H 1.088409 0.531514 0.568946 0.163 Uiso 0.401(9) 1 calc R U P F 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 Ti2 3.1818(10) . ?
Ti1 O003 1.813(2) . ?
Ti1 O006 2.109(3) . ?
Ti1 O008 1.815(2) . ?
Ti1 O009 1.783(3) . ?
Ti1 O00Y 2.090(3) . ?
Ti1 O1 2.159(5) . ?
Ti1 O3 2.067(6) . ?
Ti2 O004 1.807(2) . ?
Ti2 O005 2.135(3) . ?
Ti2 O007 1.841(3) . ?
Ti2 O009 1.787(3) . ?
Ti2 O00F 2.106(3) . ?
Ti2 O2 2.138(5) . ?
Ti2 O3 2.013(5) . ?
O003 C00Q 1.359(4) . ?
O004 C17 1.350(4) . ?
O005 C010 1.259(5) . ?
O006 C010 1.246(5) . ?
O007 C25 1.353(4) . ?
O008 C00A 1.343(4) . ?
C00A C00C 1.395(5) . ?
C00A C31 1.396(5) . ?
C00B C25 1.406(5) . ?
C00B C19 1.513(5) . ?
C00B C21 1.366(5) . ?
C00C C00N 1.511(5) . ?
C00C C00T 1.390(5) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00E 1.511(5) . ?
C00D C16 1.530(5) 2_666 ?
C00E C00O 1.372(5) . ?
C00E C00Q 1.397(5) . ?
O00F C20 1.197(6) . ?
C00H C00N 1.511(5) . ?
C00H C00Q 1.409(5) . ?
C00H C00R 1.389(5) . ?
C25 C24 1.403(5) . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00J C31 1.524(5) . ?
C00J C24 1.527(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(5) . ?
C15 C16 1.378(5) . ?
C17 C18 1.391(5) . ?
C17 C16 1.389(5) . ?
C31 C30 1.383(5) . ?
C00N H00E 0.9900 . ?
C00N H00F 0.9900 . ?
C00O H00O 0.9500 . ?
C00O C00X 1.413(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.502(5) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.385(5) . ?
C14 C13 1.386(5) . ?
C14 C33 1.535(5) . ?
C00T H00T 0.9500 . ?
C00T C29 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C18 1.389(5) . ?
C24 C23 1.379(5) . ?
C00X C38 1.525(6) . ?
O00Y C01D 1.256(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.400(5) . ?
C010 H010 0.9500 . ?
C29 C37 1.523(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(5) . ?
C22 C23 1.388(5) . ?
C22 C1 1.520(6) . ?
C37 C5 1.533(9) . ?
C37 C9 1.523(9) . ?
C37 C7 1.526(9) . ?
C37 C6 1.523(5) . ?
C37 C32 1.519(5) . ?
C37 C8 1.527(5) . ?
C23 H23 0.9500 . ?
C33 C27 1.503(6) . ?
C33 C28 1.502(6) . ?
C33 C26 1.544(6) . ?
C33 C36 1.506(8) . ?
C33 C35 1.525(9) . ?
C33 C34 1.510(8) . ?
C38 C12 1.555(6) . ?
C38 C11 1.498(5) . ?
C38 C10 1.495(6) . ?
N019 C01D 1.300(6) . ?
N019 C01V 1.451(7) . ?
N019 C01W 1.480(6) . ?
C1 C2 1.505(5) . ?
C1 C4 1.535(6) . ?
C1 C3 1.506(5) . ?
C01D H01D 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C01V H01A 0.9800 . ?
C01V H01B 0.9800 . ?
C01V H01C 0.9800 . ?
C01W H01E 0.9800 . ?
C01W H01F 0.9800 . ?
C01W H01G 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40 0.9500 . ?
C40 H40A 0.9500 . ?
C40 O1 1.238(8) . ?
C40 O2 1.296(9) . ?
C40 O3 1.361(8) . ?
C40 O6 1.609(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20 0.9500 . ?
C20 H20A 0.9500 . ?
C20 N42 1.294(8) . ?
C20 N42A 1.349(10) . ?
N42 C42 1.373(7) . ?
N42 C43 1.401(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N42A C42A 1.514(11) . ?
N42A C43A 1.497(8) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 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
O003 Ti1 Ti2 126.31(8) . . ?
O003 Ti1 O006 89.42(11) . . ?
O003 Ti1 O008 97.15(11) . . ?
O003 Ti1 O00Y 87.13(14) . . ?
O003 Ti1 O1 152.52(16) . . ?
O003 Ti1 O3 162.48(16) . . ?
O006 Ti1 Ti2 77.30(8) . . ?
O006 Ti1 O1 85.96(16) . . ?
O008 Ti1 Ti2 102.09(8) . . ?
O008 Ti1 O006 172.07(12) . . ?
O008 Ti1 O00Y 94.71(12) . . ?
O008 Ti1 O1 86.17(17) . . ?
O008 Ti1 O3 95.22(17) . . ?
O009 Ti1 Ti2 26.99(11) . . ?
O009 Ti1 O003 101.83(14) . . ?
O009 Ti1 O006 86.55(11) . . ?
O009 Ti1 O008 96.40(12) . . ?
O009 Ti1 O00Y 164.72(14) . . ?
O009 Ti1 O1 104.90(18) . . ?
O009 Ti1 O3 64.37(19) . . ?
O00Y Ti1 Ti2 139.32(11) . . ?
O00Y Ti1 O006 81.13(12) . . ?
O00Y Ti1 O1 65.40(18) . . ?
O1 Ti1 Ti2 78.95(13) . . ?
O3 Ti1 Ti2 38.13(14) . . ?
O3 Ti1 O006 79.38(17) . . ?
O3 Ti1 O00Y 104.19(19) . . ?
O004 Ti2 Ti1 124.09(8) . . ?
O004 Ti2 O005 90.12(11) . . ?
O004 Ti2 O007 98.41(11) . . ?
O004 Ti2 O00F 88.91(13) . . ?
O004 Ti2 O2 156.22(16) . . ?
O004 Ti2 O3 162.20(18) . . ?
O005 Ti2 Ti1 77.49(7) . . ?
O005 Ti2 O2 84.55(16) . . ?
O007 Ti2 Ti1 102.10(8) . . ?
O007 Ti2 O005 169.71(11) . . ?
O007 Ti2 O00F 92.63(12) . . ?
O007 Ti2 O2 85.33(16) . . ?
O007 Ti2 O3 93.09(17) . . ?
O009 Ti2 Ti1 26.93(11) . . ?
O009 Ti2 O004 99.32(14) . . ?
O009 Ti2 O005 86.44(11) . . ?
O009 Ti2 O007 97.76(12) . . ?
O009 Ti2 O00F 165.62(14) . . ?
O009 Ti2 O2 103.45(18) . . ?
O009 Ti2 O3 65.5(2) . . ?
O00F Ti2 Ti1 140.43(10) . . ?
O00F Ti2 O005 81.74(11) . . ?
O00F Ti2 O2 67.40(17) . . ?
O2 Ti2 Ti1 77.34(14) . . ?
O3 Ti2 Ti1 39.35(17) . . ?
O3 Ti2 O005 80.06(17) . . ?
O3 Ti2 O00F 104.2(2) . . ?
C00Q O003 Ti1 142.3(2) . . ?
C17 O004 Ti2 152.0(2) . . ?
C010 O005 Ti2 127.2(3) . . ?
C010 O006 Ti1 129.0(2) . . ?
C25 O007 Ti2 141.2(2) . . ?
C00A O008 Ti1 154.8(2) . . ?
Ti1 O009 Ti2 126.1(2) . . ?
O008 C00A C00C 118.4(3) . . ?
O008 C00A C31 120.5(3) . . ?
C00C C00A C31 121.0(3) . . ?
C25 C00B C19 121.3(3) . . ?
C21 C00B C25 119.3(3) . . ?
C21 C00B C19 119.4(3) . . ?
C00A C00C C00N 121.5(3) . . ?
C00T C00C C00A 118.5(3) . . ?
C00T C00C C00N 119.8(3) . . ?
H00A C00D H00B 107.9 . . ?
C00E C00D H00A 109.3 . . ?
C00E C00D H00B 109.3 . . ?
C00E C00D C16 111.8(3) . 2_666 ?
C16 C00D H00A 109.3 2_666 . ?
C16 C00D H00B 109.3 2_666 . ?
C00O C00E C00D 121.2(3) . . ?
C00O C00E C00Q 120.0(3) . . ?
C00Q C00E C00D 118.8(3) . . ?
C20 O00F Ti2 131.7(5) . . ?
C00Q C00H C00N 122.1(3) . . ?
C00R C00H C00N 119.8(3) . . ?
C00R C00H C00Q 118.0(3) . . ?
O007 C25 C00B 119.8(3) . . ?
O007 C25 C24 120.8(3) . . ?
C24 C25 C00B 119.4(3) . . ?
H00C C00J H00D 107.5 . . ?
C31 C00J H00C 108.5 . . ?
C31 C00J H00D 108.5 . . ?
C31 C00J C24 115.0(3) . . ?
C24 C00J H00C 108.5 . . ?
C24 C00J H00D 108.5 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C16 C15 C14 122.7(4) . . ?
O004 C17 C18 119.2(3) . . ?
O004 C17 C16 119.7(3) . . ?
C16 C17 C18 121.1(3) . . ?
C00A C31 C00J 120.6(3) . . ?
C30 C31 C00A 117.7(3) . . ?
C30 C31 C00J 121.7(3) . . ?
C00C C00N C00H 112.4(3) . . ?
C00C C00N H00E 109.1 . . ?
C00C C00N H00F 109.1 . . ?
C00H C00N H00E 109.1 . . ?
C00H C00N H00F 109.1 . . ?
H00E C00N H00F 107.9 . . ?
C00E C00O H00O 119.0 . . ?
C00E C00O C00X 122.0(4) . . ?
C00X C00O H00O 119.0 . . ?
C00B C19 H19A 109.4 . . ?
C00B C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C00B 111.2(3) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
O003 C00Q C00E 120.4(3) . . ?
O003 C00Q C00H 119.8(3) . . ?
C00E C00Q C00H 119.8(3) . . ?
C00H C00R H00R 118.2 . . ?
C00X C00R C00H 123.7(4) . . ?
C00X C00R H00R 118.2 . . ?
C15 C14 C33 120.3(4) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C33 122.7(3) . . ?
C00C C00T H00T 118.5 . . ?
C00C C00T C29 123.0(4) . . ?
C29 C00T H00T 118.5 . . ?
C14 C13 H13 118.7 . . ?
C14 C13 C18 122.6(3) . . ?
C18 C13 H13 118.7 . . ?
C25 C24 C00J 121.4(3) . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C00J 120.2(3) . . ?
C17 C18 C19 121.2(3) . . ?
C13 C18 C17 118.1(3) . . ?
C13 C18 C19 120.7(3) . . ?
C00O C00X C38 122.9(4) . . ?
C00R C00X C00O 116.4(4) . . ?
C00R C00X C38 120.7(4) . . ?
C01D O00Y Ti1 129.9(4) . . ?
C31 C30 H30 118.1 . . ?
C31 C30 C29 123.9(3) . . ?
C29 C30 H30 118.1 . . ?
O005 C010 H010 115.7 . . ?
O006 C010 O005 128.6(4) . . ?
O006 C010 H010 115.7 . . ?
C00T C29 C30 115.8(3) . . ?
C00T C29 C37 121.2(4) . . ?
C30 C29 C37 123.1(3) . . ?
C00B C21 H21 118.2 . . ?
C00B C21 C22 123.5(4) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C1 120.3(4) . . ?
C23 C22 C21 115.2(4) . . ?
C23 C22 C1 124.4(4) . . ?
C29 C37 C5 106.1(12) . . ?
C29 C37 C9 116.2(18) . . ?
C29 C37 C7 110.4(14) . . ?
C29 C37 C6 114.0(4) . . ?
C29 C37 C8 108.0(4) . . ?
C9 C37 C5 102(2) . . ?
C9 C37 C7 124(2) . . ?
C7 C37 C5 93(2) . . ?
C6 C37 C8 110.2(5) . . ?
C32 C37 C29 109.9(3) . . ?
C32 C37 C6 107.0(5) . . ?
C32 C37 C8 107.6(5) . . ?
C24 C23 C22 124.2(4) . . ?
C24 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C14 C33 C26 107.9(4) . . ?
C27 C33 C14 109.7(4) . . ?
C27 C33 C26 105.5(5) . . ?
C28 C33 C14 113.3(4) . . ?
C28 C33 C27 113.8(6) . . ?
C28 C33 C26 106.0(6) . . ?
C36 C33 C14 110.8(10) . . ?
C36 C33 C35 104.9(18) . . ?
C36 C33 C34 110.9(19) . . ?
C35 C33 C14 100.4(10) . . ?
C34 C33 C14 118.1(13) . . ?
C34 C33 C35 110(2) . . ?
C00X C38 C12 110.4(4) . . ?
C11 C38 C00X 112.7(4) . . ?
C11 C38 C12 104.4(4) . . ?
C10 C38 C00X 110.5(4) . . ?
C10 C38 C12 102.5(5) . . ?
C10 C38 C11 115.6(5) . . ?
C01D N019 C01V 122.2(5) . . ?
C01D N019 C01W 119.2(6) . . ?
C01V N019 C01W 118.6(5) . . ?
C22 C1 C4 107.9(4) . . ?
C2 C1 C22 111.6(4) . . ?
C2 C1 C4 108.1(5) . . ?
C2 C1 C3 109.0(5) . . ?
C3 C1 C22 112.2(4) . . ?
C3 C1 C4 107.9(5) . . ?
O00Y C01D N019 123.7(6) . . ?
O00Y C01D H01D 118.2 . . ?
N019 C01D H01D 118.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C38 C12 H12A 109.5 . . ?
C38 C12 H12B 109.5 . . ?
C38 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 C11 H11A 109.5 . . ?
C38 C11 H11B 109.5 . . ?
C38 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C10 H10A 109.5 . . ?
C38 C10 H10B 109.5 . . ?
C38 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N019 C01V H01A 109.5 . . ?
N019 C01V H01B 109.5 . . ?
N019 C01V H01C 109.5 . . ?
H01A C01V H01B 109.5 . . ?
H01A C01V H01C 109.5 . . ?
H01B C01V H01C 109.5 . . ?
N019 C01W H01E 109.5 . . ?
N019 C01W H01F 109.5 . . ?
N019 C01W H01G 109.5 . . ?
H01E C01W H01F 109.5 . . ?
H01E C01W H01G 109.5 . . ?
H01F C01W H01G 109.5 . . ?
C33 C27 H27A 109.5 . . ?
C33 C27 H27B 109.5 . . ?
C33 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 H28A 109.5 . . ?
C33 C28 H28B 109.5 . . ?
C33 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C26 H26A 109.5 . . ?
C33 C26 H26B 109.5 . . ?
C33 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C16 C00D 120.2(3) . 2_666 ?
C15 C16 C17 118.5(3) . . ?
C17 C16 C00D 121.3(3) . 2_666 ?
O1 C40 H40 114.8 . . ?
O1 C40 O2 130.4(7) . . ?
O2 C40 H40 114.8 . . ?
O3 C40 H40A 111.6 . . ?
O3 C40 O6 136.9(7) . . ?
O6 C40 H40A 111.6 . . ?
C40 O1 Ti1 125.6(5) . . ?
C40 O2 Ti2 127.6(5) . . ?
Ti2 O3 Ti1 102.5(2) . . ?
C40 O3 Ti1 124.4(6) . . ?
C40 O3 Ti2 132.9(6) . . ?
C37 C5 H5A 109.5 . . ?
C37 C5 H5B 109.5 . . ?
C37 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C37 C9 H9A 109.5 . . ?
C37 C9 H9B 109.5 . . ?
C37 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C7 H7A 109.5 . . ?
C37 C7 H7B 109.5 . . ?
C37 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C37 C6 H6A 109.5 . . ?
C37 C6 H6B 109.5 . . ?
C37 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C32 H32A 109.5 . . ?
C37 C32 H32B 109.5 . . ?
C37 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C8 H8A 109.5 . . ?
C37 C8 H8B 109.5 . . ?
C37 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O00F C20 H20 110.9 . . ?
O00F C20 H20A 124.8 . . ?
O00F C20 N42 138.2(8) . . ?
O00F C20 N42A 110.4(13) . . ?
N42 C20 H20 110.9 . . ?
N42A C20 H20A 124.8 . . ?
C20 N42 C42 131.5(9) . . ?
C20 N42 C43 107.0(9) . . ?
C42 N42 C43 121.2(9) . . ?
N42 C42 H42A 109.5 . . ?
N42 C42 H42B 109.5 . . ?
N42 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
N42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 N42A C42A 141.2(16) . . ?
C20 N42A C43A 127.9(12) . . ?
C43A N42A C42A 90.8(14) . . ?
N42A C42A H42D 109.5 . . ?
N42A C42A H42E 109.5 . . ?
N42A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N42A C43A H43D 109.5 . . ?
N42A C43A H43E 109.5 . . ?
N42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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
Ti1 Ti2 O004 C17 72.5(5) . . . . ?
Ti1 Ti2 O007 C25 -84.6(3) . . . . ?
Ti1 O003 C00Q C00E 110.4(4) . . . . ?
Ti1 O003 C00Q C00H -69.1(5) . . . . ?
Ti1 O006 C010 O005 8.4(7) . . . . ?
Ti1 O008 C00A C00C 64.5(7) . . . . ?
Ti1 O008 C00A C31 -118.1(5) . . . . ?
Ti1 O00Y C01D N019 -174.9(4) . . . . ?
Ti2 Ti1 O003 C00Q -69.0(4) . . . . ?
Ti2 Ti1 O008 C00A 93.0(6) . . . . ?
Ti2 O004 C17 C18 61.8(6) . . . . ?
Ti2 O004 C17 C16 -117.6(5) . . . . ?
Ti2 O005 C010 O006 -7.2(7) . . . . ?
Ti2 O007 C25 C00B -71.1(5) . . . . ?
Ti2 O007 C25 C24 108.8(4) . . . . ?
Ti2 O00F C20 N42 178.3(9) . . . . ?
Ti2 O00F C20 N42A -178.1(10) . . . . ?
O003 Ti1 O008 C00A -36.6(6) . . . . ?
O003 Ti1 O009 Ti2 -157.17(18) . . . . ?
O004 Ti2 O007 C25 43.0(4) . . . . ?
O004 Ti2 O009 Ti1 158.64(18) . . . . ?
O004 C17 C18 C19 -1.1(5) . . . . ?
O004 C17 C18 C13 179.9(3) . . . . ?
O004 C17 C16 C00D -1.5(5) . . . 2_666 ?
O004 C17 C16 C15 179.3(3) . . . . ?
O005 Ti2 O004 C17 147.4(5) . . . . ?
O005 Ti2 O007 C25 -171.2(5) . . . . ?
O005 Ti2 O009 Ti1 69.11(19) . . . . ?
O006 Ti1 O003 C00Q -142.8(4) . . . . ?
O006 Ti1 O009 Ti2 -68.49(19) . . . . ?
O007 Ti2 O004 C17 -38.3(5) . . . . ?
O007 Ti2 O009 Ti1 -101.45(19) . . . . ?
O007 C25 C24 C00J 2.5(5) . . . . ?
O007 C25 C24 C23 179.3(3) . . . . ?
O008 Ti1 O003 C00Q 41.7(4) . . . . ?
O008 Ti1 O009 Ti2 104.12(19) . . . . ?
O008 C00A C00C C00N -8.0(5) . . . . ?
O008 C00A C00C C00T 176.0(3) . . . . ?
O008 C00A C31 C00J 7.2(5) . . . . ?
O008 C00A C31 C30 -173.4(3) . . . . ?
O009 Ti1 O003 C00Q -56.4(4) . . . . ?
O009 Ti1 O008 C00A 66.2(6) . . . . ?
O009 Ti2 O004 C17 61.0(5) . . . . ?
O009 Ti2 O007 C25 -57.7(4) . . . . ?
C00A C00C C00N C00H -81.7(4) . . . . ?
C00A C00C C00T C29 -1.1(5) . . . . ?
C00A C31 C30 C29 -4.3(5) . . . . ?
C00B C25 C24 C00J -177.6(3) . . . . ?
C00B C25 C24 C23 -0.8(5) . . . . ?
C00B C19 C18 C17 -89.8(4) . . . . ?
C00B C19 C18 C13 89.2(4) . . . . ?
C00B C21 C22 C23 1.9(6) . . . . ?
C00B C21 C22 C1 178.7(4) . . . . ?
C00C C00A C31 C00J -175.4(3) . . . . ?
C00C C00A C31 C30 4.1(5) . . . . ?
C00C C00T C29 C30 1.0(5) . . . . ?
C00C C00T C29 C37 179.6(3) . . . . ?
C00D C00E C00O C00X 179.1(3) . . . . ?
C00D C00E C00Q O003 3.2(5) . . . . ?
C00D C00E C00Q C00H -177.4(3) . . . . ?
C00E C00O C00X C00R -0.8(6) . . . . ?
C00E C00O C00X C38 178.4(4) . . . . ?
O00F Ti2 O004 C17 -130.8(5) . . . . ?
O00F Ti2 O007 C25 132.3(3) . . . . ?
O00F Ti2 O009 Ti1 34.4(7) . . . . ?
O00F C20 N42 C42 -169.8(9) . . . . ?
O00F C20 N42 C43 15.8(16) . . . . ?
O00F C20 N42A C42A 127(4) . . . . ?
O00F C20 N42A C43A -49(3) . . . . ?
C00H C00R C00X C00O 1.4(6) . . . . ?
C00H C00R C00X C38 -177.8(4) . . . . ?
C25 C00B C19 C18 94.7(4) . . . . ?
C25 C00B C21 C22 -2.1(6) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
C00J C31 C30 C29 175.1(3) . . . . ?
C00J C24 C23 C22 177.5(4) . . . . ?
C15 C14 C13 C18 -2.6(6) . . . . ?
C15 C14 C33 C27 55.3(6) . . . . ?
C15 C14 C33 C28 -176.2(6) . . . . ?
C15 C14 C33 C26 -59.1(6) . . . . ?
C15 C14 C33 C36 -122.9(14) . . . . ?
C15 C14 C33 C35 126.6(15) . . . . ?
C15 C14 C33 C34 7(2) . . . . ?
C31 C00A C00C C00N 174.5(3) . . . . ?
C31 C00A C00C C00T -1.5(5) . . . . ?
C31 C00J C24 C25 -126.9(4) . . . . ?
C31 C00J C24 C23 56.4(4) . . . . ?
C31 C30 C29 C00T 1.9(5) . . . . ?
C31 C30 C29 C37 -176.8(3) . . . . ?
C00N C00C C00T C29 -177.2(3) . . . . ?
C00N C00H C00Q O003 -1.1(5) . . . . ?
C00N C00H C00Q C00E 179.5(3) . . . . ?
C00N C00H C00R C00X 178.3(3) . . . . ?
C00O C00E C00Q O003 -176.4(3) . . . . ?
C00O C00E C00Q C00H 3.1(5) . . . . ?
C00O C00X C38 C12 130.2(5) . . . . ?
C00O C00X C38 C11 13.8(7) . . . . ?
C00O C00X C38 C10 -117.2(5) . . . . ?
C19 C00B C25 O007 3.6(5) . . . . ?
C19 C00B C25 C24 -176.3(3) . . . . ?
C19 C00B C21 C22 175.7(4) . . . . ?
C00Q C00E C00O C00X -1.4(5) . . . . ?
C00Q C00H C00N C00C 96.5(4) . . . . ?
C00Q C00H C00R C00X 0.3(5) . . . . ?
C00R C00H C00N C00C -81.5(4) . . . . ?
C00R C00H C00Q O003 176.9(3) . . . . ?
C00R C00H C00Q C00E -2.5(5) . . . . ?
C00R C00X C38 C12 -50.6(5) . . . . ?
C00R C00X C38 C11 -167.0(5) . . . . ?
C00R C00X C38 C10 62.0(6) . . . . ?
C14 C15 C16 C00D -179.6(3) . . . 2_666 ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C13 C18 C17 2.1(5) . . . . ?
C14 C13 C18 C19 -176.9(3) . . . . ?
C00T C00C C00N C00H 94.3(4) . . . . ?
C00T C29 C37 C5 108.8(15) . . . . ?
C00T C29 C37 C9 -4(2) . . . . ?
C00T C29 C37 C7 -151.4(17) . . . . ?
C00T C29 C37 C6 172.7(5) . . . . ?
C00T C29 C37 C32 52.7(6) . . . . ?
C00T C29 C37 C8 -64.5(5) . . . . ?
C13 C14 C33 C27 -127.5(5) . . . . ?
C13 C14 C33 C28 1.0(8) . . . . ?
C13 C14 C33 C26 118.1(5) . . . . ?
C13 C14 C33 C36 54.3(14) . . . . ?
C13 C14 C33 C35 -56.2(15) . . . . ?
C13 C14 C33 C34 -176(2) . . . . ?
C24 C00J C31 C00A 107.0(4) . . . . ?
C24 C00J C31 C30 -72.5(4) . . . . ?
C18 C17 C16 C00D 179.1(3) . . . 2_666 ?
C18 C17 C16 C15 -0.1(5) . . . . ?
O00Y Ti1 O003 C00Q 136.1(4) . . . . ?
O00Y Ti1 O008 C00A -124.3(6) . . . . ?
O00Y Ti1 O009 Ti2 -32.3(7) . . . . ?
C30 C29 C37 C5 -72.7(15) . . . . ?
C30 C29 C37 C9 174(2) . . . . ?
C30 C29 C37 C7 27.2(18) . . . . ?
C30 C29 C37 C6 -8.7(6) . . . . ?
C30 C29 C37 C32 -128.7(5) . . . . ?
C30 C29 C37 C8 114.1(5) . . . . ?
C21 C00B C25 O007 -178.6(3) . . . . ?
C21 C00B C25 C24 1.5(5) . . . . ?
C21 C00B C19 C18 -83.2(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C21 C22 C1 C2 47.5(6) . . . . ?
C21 C22 C1 C4 -71.2(5) . . . . ?
C21 C22 C1 C3 170.1(5) . . . . ?
C23 C22 C1 C2 -136.0(5) . . . . ?
C23 C22 C1 C4 105.3(5) . . . . ?
C23 C22 C1 C3 -13.4(7) . . . . ?
C33 C14 C13 C18 -179.9(4) . . . . ?
C1 C22 C23 C24 -177.8(4) . . . . ?
C01V N019 C01D O00Y 1.3(9) . . . . ?
C01W N019 C01D O00Y -179.9(5) . . . . ?
C16 C00D C00E C00O -92.3(4) 2_666 . . . ?
C16 C00D C00E C00Q 88.2(4) 2_666 . . . ?
C16 C15 C14 C13 1.7(6) . . . . ?
C16 C15 C14 C33 179.0(4) . . . . ?
C16 C17 C18 C19 178.3(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
O1 Ti1 O003 C00Q 137.1(4) . . . . ?
O1 Ti1 O008 C00A 170.8(6) . . . . ?
O1 Ti1 O009 Ti2 16.4(2) . . . . ?
O1 C40 O2 Ti2 0.6(11) . . . . ?
O2 Ti2 O004 C17 -135.9(6) . . . . ?
O2 Ti2 O007 C25 -160.6(4) . . . . ?
O2 Ti2 O009 Ti1 -14.4(2) . . . . ?
O2 C40 O1 Ti1 2.4(11) . . . . ?
O3 Ti1 O003 C00Q -92.9(7) . . . . ?
O3 Ti1 O008 C00A 131.0(6) . . . . ?
O3 Ti1 O009 Ti2 11.4(2) . . . . ?
O3 Ti2 O004 C17 91.4(7) . . . . ?
O3 Ti2 O007 C25 -123.3(4) . . . . ?
O3 Ti2 O009 Ti1 -11.6(2) . . . . ?
O6 C40 O3 Ti1 100.1(13) . . . . ?
O6 C40 O3 Ti2 -74.8(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.196 -0.692 -0.192 1011.8 253.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti6-2
_database_code_depnum_ccdc_archive 'CCDC 2019352'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H168 N4 O26 Ti6, 2(C2 H3 N)'
_chemical_formula_sum            'C136 H174 N6 O26 Ti6'
_chemical_formula_weight         2596.20
_chemical_melting_point          ?
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'
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'
Ti Ti 0.2776 0.4457 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   18.742(2)
_cell_length_b                   15.6878(19)
_cell_length_c                   24.515(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.320(7)
_cell_angle_gamma                90
_cell_volume                     6917.6(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8208.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42708
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8359
_reflns_number_total             14055
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+4.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C72 \\sim C13-C16 \\sim C13-C73 \\sim C13-C22 \\sim C13-C74 \\sim C13-C69
 with sigma of 0.01
 C21-C20 \\sim C21-C75 \\sim C75-C19 \\sim C21-C76 \\sim C21-C18 \\sim C21-C77
 with sigma of 0.01
 C14-C17 \\sim C14-C71 \\sim C14-C70 \\sim C14-C9 \\sim C14-C6 \\sim C14-C7
 with sigma of 0.01
 C8-C78 \\sim C8-C15 \\sim C8-C79
 with sigma of 0.01
 C1-C2 \\sim C1-C3 \\sim C1-C4 \\sim C1-C5
 with sigma of 0.01
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C13 \\sim C74: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C12) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(H1B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=1-FVAR(3)
 Sof(H1A)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(3)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=1-FVAR(4)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B), C12(H12), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C45(H45A,H45B), C52(H52A,H52B), C56(H56A,H56B)
6.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C26(H26), C27(H27), C33(H33), C37(H37), C40(H40),
 C44(H44), C47(H47), C49(H49), C57(H57), C59(H59), C63(H63), C64(H64), C65(H65),
  C66(H66)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C15(H15A,H15B,H15C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C75(H75A,H75B,H75C),
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C),
  C71(H71A,H71B,H71C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C70(H70A,H70B,H70C),
 C17(H17A,H17B,H17C), C60(H60A,H60B,H60C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C22(H22A,H22B,H22C), C69(H69A,H69B,H69C),
 C16(H16A,H16B,H16C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C72(H72A,H72B,
 H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.72895(3) 0.44653(4) 0.59693(2) 0.04133(16) Uani 1 1 d . . . . .
Ti2 Ti 0.72230(3) 0.51150(4) 0.47539(2) 0.04417(16) Uani 1 1 d . . . . .
Ti3 Ti 0.85426(4) 0.57596(4) 0.60925(3) 0.0574(2) Uani 1 1 d . . . . .
O00C O 0.66417(13) 0.60955(14) 0.50327(9) 0.0533(6) Uani 1 1 d . . . . .
O1 O 0.77159(12) 0.42748(14) 0.45172(9) 0.0508(6) Uani 1 1 d . . . . .
O2 O 0.78607(14) 0.60874(16) 0.46050(10) 0.0620(6) Uani 1 1 d . . . . .
O3 O 0.86725(19) 0.6452(2) 0.54253(12) 0.0967(11) Uani 1 1 d . . . . .
O4 O 0.94482(16) 0.5405(2) 0.63129(14) 0.1009(11) Uani 1 1 d . . . . .
O5 O 0.78645(11) 0.51237(13) 0.55426(8) 0.0437(5) Uani 1 1 d . . . . .
O6 O 0.8413(2) 0.6709(2) 0.64253(14) 0.1096(12) Uani 1 1 d . . . . .
O7 O 0.80641(12) 0.50405(14) 0.65706(8) 0.0477(5) Uani 1 1 d . . . . .
O007 O 0.66906(12) 0.56518(14) 0.59100(9) 0.0497(6) Uani 1 1 d . . . . .
O8 O 0.67063(11) 0.43304(13) 0.51575(8) 0.0440(5) Uani 1 1 d . . . . .
O9 O 0.78068(11) 0.34702(14) 0.59923(9) 0.0476(5) Uani 1 1 d . . . . .
O10 O 0.65751(11) 0.40567(14) 0.62611(8) 0.0445(5) Uani 1 1 d . . . . .
O11 O 0.35159(12) 0.48169(15) 0.59069(8) 0.0496(5) Uani 1 1 d . . . . .
N1 N 0.8982(4) 0.8801(4) 0.4182(4) 0.171(3) Uani 1 1 d . . . . .
N2 N 0.5122(2) 0.8266(3) 0.56798(18) 0.0915(12) Uani 1 1 d . . . . .
C79 C 0.7945(5) 0.0654(3) 0.3384(3) 0.147(3) Uani 1 1 d D . . . .
H79A H 0.740872 0.072141 0.332584 0.220 Uiso 1 1 calc R U . . .
H79B H 0.818679 0.052885 0.378464 0.220 Uiso 1 1 calc R U . . .
H79C H 0.803391 0.018446 0.314765 0.220 Uiso 1 1 calc R U . . .
C78 C 0.7924(4) 0.1595(4) 0.25798(19) 0.134(3) Uani 1 1 d D . . . .
H78A H 0.811895 0.212089 0.246085 0.201 Uiso 1 1 calc R U . . .
H78B H 0.738144 0.163488 0.249375 0.201 Uiso 1 1 calc R U . . .
H78C H 0.805446 0.110970 0.237499 0.201 Uiso 1 1 calc R U . . .
C15 C 0.9098(3) 0.1380(5) 0.3338(3) 0.161(3) Uani 1 1 d D . . . .
H15A H 0.920947 0.097340 0.306995 0.242 Uiso 1 1 calc R U . . .
H15B H 0.931028 0.117315 0.372748 0.242 Uiso 1 1 calc R U . . .
H15C H 0.931359 0.193587 0.329471 0.242 Uiso 1 1 calc R U . . .
C1 C 1.0124(4) 0.5007(6) 0.6349(4) 0.159(3) Uani 1 1 d D U . . .
H1A H 1.036438 0.496056 0.676680 0.191 Uiso 0.782(10) 1 calc R U P A 1
H1B H 0.990341 0.442835 0.635642 0.191 Uiso 0.218(10) 1 calc R U P A 2
C10 C 0.9005(5) 0.8033(5) 0.6585(5) 0.213(5) Uani 1 1 d . . . . .
H10A H 0.897932 0.825478 0.620575 0.320 Uiso 1 1 calc R U . . .
H10B H 0.945303 0.768281 0.672149 0.320 Uiso 1 1 calc R U . . .
H10C H 0.902431 0.850970 0.684664 0.320 Uiso 1 1 calc R U . . .
C11 C 0.7876(5) 0.7779(5) 0.6851(3) 0.166(3) Uani 1 1 d . . . . .
H11A H 0.807584 0.762912 0.725313 0.248 Uiso 1 1 calc R U . . .
H11B H 0.740308 0.748187 0.669194 0.248 Uiso 1 1 calc R U . . .
H11C H 0.779371 0.839633 0.681536 0.248 Uiso 1 1 calc R U . . .
C12 C 0.8380(5) 0.7539(4) 0.6556(4) 0.159(3) Uani 1 1 d . U . . .
H12 H 0.807903 0.773290 0.617149 0.191 Uiso 1 1 calc R U . . .
C21 C 0.7049(3) 0.0060(3) 0.52587(19) 0.0900(15) Uani 1 1 d D . . . .
C8 C 0.8260(3) 0.1468(3) 0.32185(17) 0.0919(15) Uani 1 1 d D . . . .
C14 C 0.5395(2) 0.6294(3) 0.79173(16) 0.0714(11) Uani 1 1 d D . . . .
C13 C 0.4482(2) 0.1701(3) 0.66789(16) 0.0739(11) Uani 1 1 d D U . . .
C23 C 0.8437(4) 0.8307(6) 0.3892(4) 0.173(4) Uani 1 1 d . . . . .
H23 H 0.817126 0.847576 0.351796 0.208 Uiso 1 1 calc R U . . .
C24 C 0.8230(3) 0.7544(4) 0.4107(3) 0.123(2) Uani 1 1 d . . . . .
H24 H 0.783809 0.720331 0.388194 0.148 Uiso 1 1 calc R U . . .
C25 C 0.8599(3) 0.7311(3) 0.4635(2) 0.0803(13) Uani 1 1 d . . . . .
C26 C 0.9179(4) 0.7820(4) 0.4938(3) 0.139(2) Uani 1 1 d . . . . .
H26 H 0.945174 0.767000 0.531392 0.167 Uiso 1 1 calc R U . . .
C27 C 0.9357(5) 0.8543(5) 0.4689(5) 0.169(3) Uani 1 1 d . . . . .
H27 H 0.977116 0.887085 0.489505 0.203 Uiso 1 1 calc R U . . .
C28 C 0.7542(3) 0.5185(4) 0.73623(18) 0.1025(17) Uani 1 1 d . . . . .
H28A H 0.725234 0.566815 0.716140 0.154 Uiso 1 1 calc R U . . .
H28B H 0.766830 0.528488 0.777311 0.154 Uiso 1 1 calc R U . . .
H28C H 0.724776 0.466199 0.726797 0.154 Uiso 1 1 calc R U . . .
C29 C 0.8245(2) 0.5096(3) 0.71850(14) 0.0673(11) Uani 1 1 d . . . . .
H29 H 0.854799 0.562265 0.730660 0.081 Uiso 1 1 calc R U . . .
C30 C 0.8712(3) 0.4353(3) 0.7436(2) 0.1088(18) Uani 1 1 d . . . . .
H30A H 0.841801 0.382924 0.734202 0.163 Uiso 1 1 calc R U . . .
H30B H 0.888747 0.441843 0.784949 0.163 Uiso 1 1 calc R U . . .
H30C H 0.914029 0.431994 0.728110 0.163 Uiso 1 1 calc R U . . .
C31 C 0.6117(2) 0.3762(3) 0.49335(15) 0.0718(12) Uani 1 1 d . . . . .
H31A H 0.625280 0.319311 0.509478 0.108 Uiso 1 1 calc R U . . .
H31B H 0.601520 0.373607 0.451931 0.108 Uiso 1 1 calc R U . . .
H31C H 0.567164 0.395972 0.503041 0.108 Uiso 1 1 calc R U . . .
C32 C 0.8091(2) 0.2229(3) 0.35566(16) 0.0669(10) Uani 1 1 d . . . . .
C33 C 0.8320(2) 0.2215(3) 0.41489(15) 0.0637(10) Uani 1 1 d . . . . .
H33 H 0.858177 0.172860 0.433417 0.076 Uiso 1 1 calc R U . . .
C34 C 0.81824(19) 0.2881(2) 0.44812(14) 0.0524(8) Uani 1 1 d . . . . .
C35 C 0.78180(17) 0.3603(2) 0.42027(13) 0.0470(8) Uani 1 1 d . . . . .
C36 C 0.75813(18) 0.3653(2) 0.36123(13) 0.0489(8) Uani 1 1 d . . . . .
C37 C 0.7720(2) 0.2954(2) 0.33057(14) 0.0598(9) Uani 1 1 d . . . . .
H37 H 0.754921 0.297587 0.290262 0.072 Uiso 1 1 calc R U . . .
C38 C 0.84140(18) 0.2828(2) 0.51228(13) 0.0526(8) Uani 1 1 d . . . . .
H38A H 0.845222 0.341447 0.527702 0.063 Uiso 1 1 calc R U . . .
H38B H 0.891638 0.257124 0.524767 0.063 Uiso 1 1 calc R U . . .
C39 C 0.79035(18) 0.2320(2) 0.53821(13) 0.0487(8) Uani 1 1 d . . . . .
C40 C 0.7703(2) 0.1486(2) 0.52083(15) 0.0606(10) Uani 1 1 d . . . . .
H40 H 0.785944 0.126135 0.490115 0.073 Uiso 1 1 calc R U . . .
C41 C 0.7286(2) 0.0969(2) 0.54601(16) 0.0629(10) Uani 1 1 d . . . . .
C42 C 0.72696(17) 0.2127(2) 0.61131(13) 0.0474(8) Uani 1 1 d . . . . .
C43 C 0.76575(17) 0.2644(2) 0.58243(13) 0.0449(8) Uani 1 1 d . . . . .
C44 C 0.7088(2) 0.1306(2) 0.59171(15) 0.0584(9) Uani 1 1 d . . . . .
H44 H 0.681455 0.095921 0.610502 0.070 Uiso 1 1 calc R U . . .
C45 C 0.70888(18) 0.2422(2) 0.66436(13) 0.0500(8) Uani 1 1 d . . . . .
H45A H 0.720532 0.195570 0.692671 0.060 Uiso 1 1 calc R U . . .
H45B H 0.741450 0.291052 0.680490 0.060 Uiso 1 1 calc R U . . .
C46 C 0.62925(17) 0.2687(2) 0.65549(12) 0.0449(8) Uani 1 1 d . . . . .
C47 C 0.5773(2) 0.2128(2) 0.66513(14) 0.0533(8) Uani 1 1 d . . . . .
H47 H 0.592723 0.156853 0.677886 0.064 Uiso 1 1 calc R U . . .
C48 C 0.50325(19) 0.2350(2) 0.65699(13) 0.0539(9) Uani 1 1 d . . . . .
C49 C 0.48384(19) 0.3179(2) 0.63992(13) 0.0525(8) Uani 1 1 d . . . . .
H49 H 0.433803 0.335140 0.634873 0.063 Uiso 1 1 calc R U . . .
C50 C 0.53347(18) 0.3773(2) 0.62979(12) 0.0456(8) Uani 1 1 d . . . . .
C51 C 0.60647(17) 0.3510(2) 0.63684(11) 0.0421(7) Uani 1 1 d . . . . .
C52 C 0.50841(19) 0.4667(2) 0.60960(13) 0.0510(8) Uani 1 1 d . . . . .
H52A H 0.551901 0.500142 0.606494 0.061 Uiso 1 1 calc R U . . .
H52B H 0.472567 0.463599 0.571321 0.061 Uiso 1 1 calc R U . . .
C53 C 0.47227(18) 0.5120(2) 0.64959(13) 0.0474(8) Uani 1 1 d . . . . .
C54 C 0.39535(17) 0.5164(2) 0.63914(12) 0.0438(7) Uani 1 1 d . . . . .
C55 C 0.36320(18) 0.5544(2) 0.67821(13) 0.0466(8) Uani 1 1 d . . . . .
C56 C 0.28039(18) 0.5558(2) 0.66856(13) 0.0492(8) Uani 1 1 d . . . . .
H56A H 0.269854 0.550726 0.705802 0.059 Uiso 1 1 calc R U . . .
H56B H 0.258731 0.505197 0.645710 0.059 Uiso 1 1 calc R U . . .
C57 C 0.41046(19) 0.5899(2) 0.72702(13) 0.0530(8) Uani 1 1 d . . . . .
H57 H 0.389323 0.615623 0.753941 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4872(2) 0.5893(2) 0.73808(14) 0.0566(9) Uani 1 1 d . . . . .
C59 C 0.5160(2) 0.5496(2) 0.69880(14) 0.0559(9) Uani 1 1 d . . . . .
H59 H 0.568500 0.547904 0.705803 0.067 Uiso 1 1 calc R U . . .
C62 C 0.60085(19) 0.6892(2) 0.55597(13) 0.0504(8) Uani 1 1 d . . . . .
C63 C 0.5939(3) 0.7124(3) 0.60820(16) 0.0805(13) Uani 1 1 d . . . . .
H63 H 0.618587 0.681229 0.641345 0.097 Uiso 1 1 calc R U . . .
C64 C 0.5503(3) 0.7818(4) 0.6116(2) 0.1054(18) Uani 1 1 d . . . . .
H64 H 0.547724 0.798437 0.648252 0.126 Uiso 1 1 calc R U . . .
C65 C 0.5178(2) 0.8023(3) 0.51842(19) 0.0734(11) Uani 1 1 d . . . . .
H65 H 0.489282 0.832147 0.485832 0.088 Uiso 1 1 calc R U . . .
C66 C 0.5621(2) 0.7365(2) 0.51014(15) 0.0602(9) Uani 1 1 d . . . . .
H66 H 0.565835 0.723939 0.473125 0.072 Uiso 1 1 calc R U . . .
C67 C 0.64857(18) 0.6157(2) 0.54976(13) 0.0468(8) Uani 1 1 d . . . . .
C68 C 0.8365(2) 0.6548(3) 0.49056(17) 0.0643(10) Uani 1 1 d . . . . .
C76 C 0.7312(7) -0.0196(7) 0.4757(5) 0.131(5) Uani 0.641(11) 1 d D U P B 3
H76A H 0.712753 0.021395 0.444802 0.196 Uiso 0.641(11) 1 calc R U P B 3
H76B H 0.712303 -0.076547 0.462955 0.196 Uiso 0.641(11) 1 calc R U P B 3
H76C H 0.785665 -0.020211 0.486747 0.196 Uiso 0.641(11) 1 calc R U P B 3
C77 C 0.6196(4) 0.0019(5) 0.5056(5) 0.112(4) Uani 0.641(11) 1 d D . P B 3
H77A H 0.599455 0.013374 0.537746 0.167 Uiso 0.641(11) 1 calc R U P B 3
H77B H 0.603910 -0.054920 0.490322 0.167 Uiso 0.641(11) 1 calc R U P B 3
H77C H 0.600884 0.044750 0.475947 0.167 Uiso 0.641(11) 1 calc R U P B 3
C75 C 0.7329(10) -0.0549(7) 0.5745(5) 0.155(6) Uani 0.641(11) 1 d D U P B 3
H75A H 0.787369 -0.054697 0.586326 0.232 Uiso 0.641(11) 1 calc R U P B 3
H75B H 0.714947 -0.112526 0.562496 0.232 Uiso 0.641(11) 1 calc R U P B 3
H75C H 0.714563 -0.037327 0.606523 0.232 Uiso 0.641(11) 1 calc R U P B 3
C19 C 0.7829(12) -0.0413(9) 0.5270(10) 0.114(6) Uani 0.359(11) 1 d . U P B 4
H19A H 0.806354 -0.011461 0.501416 0.172 Uiso 0.359(11) 1 calc R U P B 4
H19B H 0.772834 -0.100502 0.514461 0.172 Uiso 0.359(11) 1 calc R U P B 4
H19C H 0.816250 -0.040257 0.565745 0.172 Uiso 0.359(11) 1 calc R U P B 4
C18 C 0.6630(18) 0.0118(13) 0.4639(5) 0.167(10) Uani 0.359(11) 1 d D U P B 4
H18A H 0.652147 0.071642 0.453436 0.251 Uiso 0.359(11) 1 calc R U P B 4
H18B H 0.616328 -0.020096 0.456897 0.251 Uiso 0.359(11) 1 calc R U P B 4
H18C H 0.693256 -0.012495 0.440989 0.251 Uiso 0.359(11) 1 calc R U P B 4
C20 C 0.6825(13) -0.0482(12) 0.5690(8) 0.114(7) Uani 0.359(11) 1 d D U P B 4
H20A H 0.715016 -0.035589 0.607070 0.171 Uiso 0.359(11) 1 calc R U P B 4
H20B H 0.687117 -0.108567 0.560315 0.171 Uiso 0.359(11) 1 calc R U P B 4
H20C H 0.630868 -0.035679 0.567790 0.171 Uiso 0.359(11) 1 calc R U P B 4
C9 C 0.5355(14) 0.5709(14) 0.8408(6) 0.102(11) Uani 0.210(10) 1 d D . P C 1
H9A H 0.484103 0.568314 0.842953 0.152 Uiso 0.210(10) 1 calc R U P C 1
H9B H 0.567664 0.593381 0.876564 0.152 Uiso 0.210(10) 1 calc R U P C 1
H9C H 0.552091 0.513547 0.834219 0.152 Uiso 0.210(10) 1 calc R U P C 1
C71 C 0.5107(17) 0.7161(12) 0.8032(14) 0.101(10) Uani 0.210(10) 1 d D U P C 1
H71A H 0.509848 0.754571 0.771486 0.152 Uiso 0.210(10) 1 calc R U P C 1
H71B H 0.543477 0.739625 0.838386 0.152 Uiso 0.210(10) 1 calc R U P C 1
H71C H 0.460336 0.710072 0.807010 0.152 Uiso 0.210(10) 1 calc R U P C 1
C7 C 0.6218(6) 0.612(2) 0.8001(14) 0.123(12) Uani 0.210(10) 1 d D U P C 1
H7A H 0.630021 0.550261 0.799622 0.184 Uiso 0.210(10) 1 calc R U P C 1
H7B H 0.650633 0.635330 0.836749 0.184 Uiso 0.210(10) 1 calc R U P C 1
H7C H 0.637688 0.638875 0.769423 0.184 Uiso 0.210(10) 1 calc R U P C 1
C6 C 0.5894(5) 0.5611(5) 0.8260(3) 0.113(3) Uani 0.790(10) 1 d D . P C 2
H6A H 0.559130 0.519084 0.839028 0.169 Uiso 0.790(10) 1 calc R U P C 2
H6B H 0.625005 0.587074 0.858867 0.169 Uiso 0.790(10) 1 calc R U P C 2
H6C H 0.616391 0.532725 0.802135 0.169 Uiso 0.790(10) 1 calc R U P C 2
C70 C 0.4976(4) 0.6737(7) 0.8280(3) 0.120(3) Uani 0.790(10) 1 d D . P C 2
H70A H 0.462867 0.715038 0.804747 0.179 Uiso 0.790(10) 1 calc R U P C 2
H70B H 0.532863 0.703334 0.859380 0.179 Uiso 0.790(10) 1 calc R U P C 2
H70C H 0.469879 0.631397 0.843269 0.179 Uiso 0.790(10) 1 calc R U P C 2
C17 C 0.5883(4) 0.6964(4) 0.7739(2) 0.102(3) Uani 0.790(10) 1 d D . P C 2
H17A H 0.616965 0.669227 0.750871 0.153 Uiso 0.790(10) 1 calc R U P C 2
H17B H 0.622363 0.721685 0.807878 0.153 Uiso 0.790(10) 1 calc R U P C 2
H17C H 0.556610 0.741075 0.751562 0.153 Uiso 0.790(10) 1 calc R U P C 2
N3 N 0.4184(6) 0.8743(7) 0.7174(5) 0.255(5) Uani 1 1 d . . . . .
C60 C 0.3740(4) 0.7905(6) 0.6253(3) 0.156(3) Uani 1 1 d . . . . .
H60A H 0.384949 0.822027 0.594111 0.234 Uiso 1 1 calc R U . . .
H60B H 0.320170 0.781666 0.616737 0.234 Uiso 1 1 calc R U . . .
H60C H 0.399180 0.735170 0.629773 0.234 Uiso 1 1 calc R U . . .
C61 C 0.3993(4) 0.8377(6) 0.6763(5) 0.150(3) Uani 1 1 d . . . . .
C5 C 1.0581(6) 0.5581(9) 0.6165(8) 0.249(8) Uani 0.782(10) 1 d D U P A 1
H5A H 1.110245 0.541770 0.632550 0.373 Uiso 0.782(10) 1 calc R U P A 1
H5B H 1.050343 0.615752 0.629085 0.373 Uiso 0.782(10) 1 calc R U P A 1
H5C H 1.045585 0.556868 0.574871 0.373 Uiso 0.782(10) 1 calc R U P A 1
C3 C 0.9995(8) 0.4154(7) 0.6171(7) 0.212(6) Uani 0.782(10) 1 d D U P A 1
H3A H 0.981173 0.413330 0.575524 0.318 Uiso 0.782(10) 1 calc R U P A 1
H3B H 0.962306 0.390427 0.633560 0.318 Uiso 0.782(10) 1 calc R U P A 1
H3C H 1.045955 0.383104 0.629790 0.318 Uiso 0.782(10) 1 calc R U P A 1
C4 C 1.0105(19) 0.492(3) 0.5768(7) 0.160(3) Uani 0.218(10) 1 d D U P A 2
H4A H 0.961627 0.470126 0.555204 0.240 Uiso 0.218(10) 1 calc R U P A 2
H4B H 1.049108 0.451544 0.573597 0.240 Uiso 0.218(10) 1 calc R U P A 2
H4C H 1.019282 0.547256 0.561612 0.240 Uiso 0.218(10) 1 calc R U P A 2
C2 C 1.0816(15) 0.474(3) 0.6695(15) 0.189(15) Uani 0.218(10) 1 d D U P A 2
H2A H 1.103456 0.519413 0.696499 0.283 Uiso 0.218(10) 1 calc R U P A 2
H2B H 1.114612 0.461401 0.645827 0.283 Uiso 0.218(10) 1 calc R U P A 2
H2C H 1.075155 0.422701 0.690360 0.283 Uiso 0.218(10) 1 calc R U P A 2
C22 C 0.3685(3) 0.1932(5) 0.6400(4) 0.094(2) Uani 0.848(15) 1 d D . P D 1
H22A H 0.356239 0.245940 0.656832 0.142 Uiso 0.848(15) 1 calc R U P D 1
H22B H 0.336069 0.147154 0.645702 0.142 Uiso 0.848(15) 1 calc R U P D 1
H22C H 0.361250 0.201792 0.599174 0.142 Uiso 0.848(15) 1 calc R U P D 1
C69 C 0.4623(6) 0.0834(4) 0.6444(5) 0.121(4) Uani 0.848(15) 1 d D . P D 1
H69A H 0.424375 0.042812 0.648423 0.181 Uiso 0.848(15) 1 calc R U P D 1
H69B H 0.511613 0.062695 0.665566 0.181 Uiso 0.848(15) 1 calc R U P D 1
H69C H 0.459923 0.089268 0.604123 0.181 Uiso 0.848(15) 1 calc R U P D 1
C16 C 0.4619(5) 0.1583(8) 0.7314(2) 0.139(5) Uani 0.848(15) 1 d D . P D 1
H16A H 0.453302 0.212465 0.748516 0.209 Uiso 0.848(15) 1 calc R U P D 1
H16B H 0.513379 0.140043 0.748361 0.209 Uiso 0.848(15) 1 calc R U P D 1
H16C H 0.427909 0.114963 0.738443 0.209 Uiso 0.848(15) 1 calc R U P D 1
C73 C 0.415(2) 0.216(2) 0.7100(16) 0.090(13) Uani 0.152(15) 1 d D U P D 2
H73A H 0.381723 0.261461 0.690147 0.135 Uiso 0.152(15) 1 calc R U P D 2
H73B H 0.455573 0.241776 0.740170 0.135 Uiso 0.152(15) 1 calc R U P D 2
H73C H 0.387691 0.175854 0.726659 0.135 Uiso 0.152(15) 1 calc R U P D 2
C74 C 0.3819(15) 0.179(3) 0.6152(11) 0.0742(17) Uani 0.152(15) 1 d D U P D 2
H74A H 0.340058 0.145702 0.620219 0.111 Uiso 0.152(15) 1 calc R U P D 2
H74B H 0.395651 0.158254 0.581832 0.111 Uiso 0.152(15) 1 calc R U P D 2
H74C H 0.367540 0.239263 0.609685 0.111 Uiso 0.152(15) 1 calc R U P D 2
C72 C 0.468(3) 0.0762(11) 0.673(2) 0.093(14) Uani 0.152(15) 1 d D U P D 2
H72A H 0.422921 0.042706 0.671086 0.140 Uiso 0.152(15) 1 calc R U P D 2
H72B H 0.505038 0.065537 0.709169 0.140 Uiso 0.152(15) 1 calc R U P D 2
H72C H 0.487667 0.059496 0.641530 0.140 Uiso 0.152(15) 1 calc R U P D 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 Ti2 3.1183(8) . ?
Ti1 Ti3 3.0546(9) . ?
Ti1 O5 1.989(2) . ?
Ti1 O7 1.973(2) . ?
Ti1 O007 2.157(2) . ?
Ti1 O8 1.9944(19) . ?
Ti1 O9 1.830(2) . ?
Ti1 O10 1.804(2) . ?
Ti2 O00C 2.107(2) . ?
Ti2 O1 1.797(2) . ?
Ti2 O2 2.033(3) . ?
Ti2 O5 1.969(2) . ?
Ti2 O8 1.993(2) . ?
Ti2 O11 1.815(2) 3_666 ?
Ti3 O3 2.034(3) . ?
Ti3 O4 1.722(3) . ?
Ti3 O5 1.861(2) . ?
Ti3 O6 1.747(3) . ?
Ti3 O7 2.010(2) . ?
O00C C67 1.257(4) . ?
O1 C35 1.351(4) . ?
O2 C68 1.252(4) . ?
O3 C68 1.251(5) . ?
O4 C1 1.393(8) . ?
O6 C12 1.347(7) . ?
O7 C29 1.450(4) . ?
O007 C67 1.257(4) . ?
O8 C31 1.406(4) . ?
O9 C43 1.364(4) . ?
O10 C51 1.364(4) . ?
O11 C54 1.354(4) . ?
N1 C23 1.320(11) . ?
N1 C27 1.308(10) . ?
N2 C64 1.311(6) . ?
N2 C65 1.305(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C8 1.509(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C8 1.528(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C8 1.520(6) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C5 1.401(9) . ?
C1 C3 1.407(9) . ?
C1 C4 1.420(11) . ?
C1 C2 1.399(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C12 1.391(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.394(9) . ?
C12 H12 1.0000 . ?
C21 C41 1.534(5) . ?
C21 C76 1.501(7) . ?
C21 C77 1.538(7) . ?
C21 C75 1.503(7) . ?
C21 C19 1.631(19) . ?
C21 C18 1.504(8) . ?
C21 C20 1.506(8) . ?
C8 C32 1.537(6) . ?
C14 C58 1.537(5) . ?
C14 C9 1.532(9) . ?
C14 C71 1.518(8) . ?
C14 C7 1.522(9) . ?
C14 C6 1.512(6) . ?
C14 C70 1.510(6) . ?
C14 C17 1.535(6) . ?
C13 C48 1.526(5) . ?
C13 C22 1.502(5) . ?
C13 C69 1.527(6) . ?
C13 C16 1.517(5) . ?
C13 C73 1.526(9) . ?
C13 C74 1.526(9) . ?
C13 C72 1.514(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.337(7) . ?
C25 C26 1.385(7) . ?
C25 C68 1.491(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(9) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.506(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.483(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 C33 1.394(5) . ?
C32 C37 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 C35 1.397(5) . ?
C34 C38 1.512(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.394(5) . ?
C36 C56 1.514(5) 3_666 ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.515(5) . ?
C39 C40 1.395(5) . ?
C39 C43 1.388(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(5) . ?
C41 C44 1.381(5) . ?
C42 C43 1.406(5) . ?
C42 C44 1.384(5) . ?
C42 C45 1.506(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.505(4) . ?
C46 C47 1.379(5) . ?
C46 C51 1.397(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(5) . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(5) . ?
C50 C51 1.392(4) . ?
C50 C52 1.518(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.516(4) . ?
C53 C54 1.393(4) . ?
C53 C59 1.385(4) . ?
C54 C55 1.400(4) . ?
C55 C56 1.503(4) . ?
C55 C57 1.390(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C58 1.388(5) . ?
C58 C59 1.378(5) . ?
C59 H59 0.9500 . ?
C62 C63 1.372(5) . ?
C62 C66 1.372(5) . ?
C62 C67 1.493(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.376(5) . ?
C66 H66 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N3 C61 1.126(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.415(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
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
Ti3 Ti1 Ti2 72.57(2) . . ?
O5 Ti1 Ti2 37.80(6) . . ?
O5 Ti1 Ti3 36.06(6) . . ?
O5 Ti1 O007 82.25(9) . . ?
O5 Ti1 O8 75.90(8) . . ?
O7 Ti1 Ti2 112.83(7) . . ?
O7 Ti1 Ti3 40.38(6) . . ?
O7 Ti1 O5 76.22(9) . . ?
O7 Ti1 O007 85.14(9) . . ?
O7 Ti1 O8 151.17(9) . . ?
O007 Ti1 Ti2 76.90(6) . . ?
O007 Ti1 Ti3 78.71(6) . . ?
O8 Ti1 Ti2 38.52(6) . . ?
O8 Ti1 Ti3 111.09(6) . . ?
O8 Ti1 O007 84.00(8) . . ?
O9 Ti1 Ti2 100.77(7) . . ?
O9 Ti1 Ti3 100.25(7) . . ?
O9 Ti1 O5 95.65(9) . . ?
O9 Ti1 O7 95.45(9) . . ?
O9 Ti1 O007 177.63(9) . . ?
O9 Ti1 O8 94.43(9) . . ?
O10 Ti1 Ti2 131.32(7) . . ?
O10 Ti1 Ti3 146.39(7) . . ?
O10 Ti1 O5 164.88(9) . . ?
O10 Ti1 O7 109.79(9) . . ?
O10 Ti1 O007 84.44(9) . . ?
O10 Ti1 O8 95.63(9) . . ?
O10 Ti1 O9 97.50(10) . . ?
O00C Ti2 Ti1 79.28(6) . . ?
O1 Ti2 Ti1 100.52(7) . . ?
O1 Ti2 O00C 179.71(11) . . ?
O1 Ti2 O2 96.37(11) . . ?
O1 Ti2 O5 95.43(9) . . ?
O1 Ti2 O8 94.19(10) . . ?
O1 Ti2 O11 95.03(10) . 3_666 ?
O2 Ti2 Ti1 123.30(7) . . ?
O2 Ti2 O00C 83.92(10) . . ?
O5 Ti2 Ti1 38.24(6) . . ?
O5 Ti2 O00C 84.55(9) . . ?
O5 Ti2 O2 86.76(9) . . ?
O5 Ti2 O8 76.38(8) . . ?
O8 Ti2 Ti1 38.57(5) . . ?
O8 Ti2 O00C 85.53(9) . . ?
O8 Ti2 O2 160.87(9) . . ?
O11 Ti2 Ti1 133.46(8) 3_666 . ?
O11 Ti2 O00C 84.96(9) 3_666 . ?
O11 Ti2 O2 97.77(10) 3_666 . ?
O11 Ti2 O5 168.07(10) 3_666 . ?
O11 Ti2 O8 97.14(9) 3_666 . ?
O3 Ti3 Ti1 122.54(9) . . ?
O4 Ti3 Ti1 118.61(13) . . ?
O4 Ti3 O3 95.43(16) . . ?
O4 Ti3 O5 117.80(15) . . ?
O4 Ti3 O6 112.5(2) . . ?
O4 Ti3 O7 101.40(13) . . ?
O5 Ti3 Ti1 38.98(6) . . ?
O5 Ti3 O3 85.16(11) . . ?
O5 Ti3 O7 78.22(9) . . ?
O6 Ti3 Ti1 114.14(14) . . ?
O6 Ti3 O3 89.08(15) . . ?
O6 Ti3 O5 129.70(16) . . ?
O6 Ti3 O7 93.59(13) . . ?
O7 Ti3 Ti1 39.48(6) . . ?
O7 Ti3 O3 160.43(11) . . ?
C67 O00C Ti2 128.5(2) . . ?
C35 O1 Ti2 157.6(2) . . ?
C68 O2 Ti2 135.4(2) . . ?
C68 O3 Ti3 139.3(3) . . ?
C1 O4 Ti3 164.4(5) . . ?
Ti2 O5 Ti1 103.96(9) . . ?
Ti3 O5 Ti1 104.96(10) . . ?
Ti3 O5 Ti2 144.99(12) . . ?
C12 O6 Ti3 163.1(5) . . ?
Ti1 O7 Ti3 100.14(9) . . ?
C29 O7 Ti1 135.3(2) . . ?
C29 O7 Ti3 124.0(2) . . ?
C67 O007 Ti1 129.3(2) . . ?
Ti2 O8 Ti1 102.91(9) . . ?
C31 O8 Ti1 127.4(2) . . ?
C31 O8 Ti2 129.5(2) . . ?
C43 O9 Ti1 137.62(19) . . ?
C51 O10 Ti1 159.9(2) . . ?
C54 O11 Ti2 151.9(2) . 3_666 ?
C27 N1 C23 117.2(7) . . ?
C65 N2 C64 115.8(4) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C8 C79 H79A 109.5 . . ?
C8 C79 H79B 109.5 . . ?
C8 C79 H79C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C8 C78 H78A 109.5 . . ?
C8 C78 H78B 109.5 . . ?
C8 C78 H78C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
O4 C1 H1A 103.7 . . ?
O4 C1 H1B 92.0 . . ?
O4 C1 C5 108.6(8) . . ?
O4 C1 C3 109.4(8) . . ?
O4 C1 C4 102.4(16) . . ?
O4 C1 C2 148(2) . . ?
C5 C1 H1A 103.7 . . ?
C5 C1 C3 125.4(11) . . ?
C3 C1 H1A 103.7 . . ?
C4 C1 H1B 92.0 . . ?
C2 C1 H1B 92.0 . . ?
C2 C1 C4 110(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O6 C12 C10 117.1(7) . . ?
O6 C12 C11 118.0(7) . . ?
O6 C12 H12 97.0 . . ?
C10 C12 C11 120.5(8) . . ?
C10 C12 H12 97.0 . . ?
C11 C12 H12 97.0 . . ?
C41 C21 C77 108.8(4) . . ?
C41 C21 C19 103.9(7) . . ?
C76 C21 C41 112.3(5) . . ?
C76 C21 C77 106.0(6) . . ?
C76 C21 C75 111.0(9) . . ?
C75 C21 C41 109.3(6) . . ?
C75 C21 C77 109.2(8) . . ?
C18 C21 C41 106.9(8) . . ?
C18 C21 C19 104.8(14) . . ?
C18 C21 C20 125.0(15) . . ?
C20 C21 C41 114.3(9) . . ?
C20 C21 C19 99.0(11) . . ?
C79 C8 C78 107.8(5) . . ?
C79 C8 C15 109.4(5) . . ?
C79 C8 C32 110.9(4) . . ?
C78 C8 C32 111.3(4) . . ?
C15 C8 C78 108.4(5) . . ?
C15 C8 C32 108.9(4) . . ?
C9 C14 C58 105.4(8) . . ?
C71 C14 C58 110.6(11) . . ?
C71 C14 C9 107.1(16) . . ?
C71 C14 C7 122.4(18) . . ?
C7 C14 C58 114.8(11) . . ?
C7 C14 C9 93.3(18) . . ?
C6 C14 C58 109.3(4) . . ?
C6 C14 C17 108.6(5) . . ?
C70 C14 C58 112.3(4) . . ?
C70 C14 C6 110.0(6) . . ?
C70 C14 C17 107.6(6) . . ?
C17 C14 C58 108.9(3) . . ?
C48 C13 C69 109.3(5) . . ?
C48 C13 C73 102.8(11) . . ?
C22 C13 C48 113.2(4) . . ?
C22 C13 C69 107.4(5) . . ?
C22 C13 C16 110.9(5) . . ?
C16 C13 C48 109.4(4) . . ?
C16 C13 C69 106.4(6) . . ?
C74 C13 C48 102.6(14) . . ?
C74 C13 C73 98.1(19) . . ?
C72 C13 C48 120(2) . . ?
C72 C13 C73 123(2) . . ?
C72 C13 C74 106(3) . . ?
N1 C23 H23 118.3 . . ?
N1 C23 C24 123.5(8) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.3(7) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C68 121.0(5) . . ?
C26 C25 C68 120.6(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
N1 C27 C26 123.1(8) . . ?
N1 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O7 C29 C28 109.7(3) . . ?
O7 C29 H29 107.8 . . ?
O7 C29 C30 108.8(3) . . ?
C28 C29 H29 107.8 . . ?
C30 C29 C28 114.6(4) . . ?
C30 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C8 119.9(4) . . ?
C37 C32 C8 123.6(3) . . ?
C37 C32 C33 116.5(3) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 122.9(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 C38 121.3(3) . . ?
C35 C34 C38 120.8(3) . . ?
O1 C35 C34 118.8(3) . . ?
O1 C35 C36 119.7(3) . . ?
C36 C35 C34 121.5(3) . . ?
C35 C36 C37 117.6(3) . . ?
C35 C36 C56 121.1(3) . 3_666 ?
C37 C36 C56 121.3(3) . 3_666 ?
C32 C37 C36 123.6(3) . . ?
C32 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
C34 C38 H38A 108.3 . . ?
C34 C38 H38B 108.3 . . ?
C34 C38 C39 115.8(3) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C40 C39 C38 120.9(3) . . ?
C43 C39 C38 121.5(3) . . ?
C43 C39 C40 117.5(3) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.4(3) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C21 123.3(4) . . ?
C44 C41 C21 119.9(4) . . ?
C44 C41 C40 116.8(3) . . ?
C43 C42 C45 122.1(3) . . ?
C44 C42 C43 118.3(3) . . ?
C44 C42 C45 119.5(3) . . ?
O9 C43 C39 119.9(3) . . ?
O9 C43 C42 119.1(3) . . ?
C39 C43 C42 120.9(3) . . ?
C41 C44 C42 122.8(4) . . ?
C41 C44 H44 118.6 . . ?
C42 C44 H44 118.6 . . ?
C42 C45 H45A 108.6 . . ?
C42 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C42 114.5(3) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 C51 118.5(3) . . ?
C51 C46 C45 120.1(3) . . ?
C46 C47 H47 118.6 . . ?
C46 C47 C48 122.8(3) . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C13 120.3(3) . . ?
C49 C48 C13 123.2(3) . . ?
C49 C48 C47 116.5(3) . . ?
C48 C49 H49 118.2 . . ?
C48 C49 C50 123.6(3) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 C52 121.2(3) . . ?
C51 C50 C52 121.1(3) . . ?
O10 C51 C46 118.6(3) . . ?
O10 C51 C50 120.6(3) . . ?
C50 C51 C46 120.9(3) . . ?
C50 C52 H52A 109.2 . . ?
C50 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C50 112.1(3) . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C54 C53 C52 122.1(3) . . ?
C59 C53 C52 120.0(3) . . ?
C59 C53 C54 117.9(3) . . ?
O11 C54 C53 118.8(3) . . ?
O11 C54 C55 120.0(3) . . ?
C53 C54 C55 121.2(3) . . ?
C54 C55 C56 121.5(3) . . ?
C57 C55 C54 117.8(3) . . ?
C57 C55 C56 120.7(3) . . ?
C36 C56 H56A 108.6 3_666 . ?
C36 C56 H56B 108.6 3_666 . ?
C55 C56 C36 114.8(3) . 3_666 ?
C55 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
H56A C56 H56B 107.5 . . ?
C55 C57 H57 118.6 . . ?
C58 C57 C55 122.7(3) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C14 122.7(3) . . ?
C59 C58 C14 120.2(3) . . ?
C59 C58 C57 117.1(3) . . ?
C53 C59 H59 118.4 . . ?
C58 C59 C53 123.3(3) . . ?
C58 C59 H59 118.4 . . ?
C63 C62 C66 116.9(3) . . ?
C63 C62 C67 121.2(3) . . ?
C66 C62 C67 121.9(3) . . ?
C62 C63 H63 120.7 . . ?
C62 C63 C64 118.7(4) . . ?
C64 C63 H63 120.7 . . ?
N2 C64 C63 124.8(4) . . ?
N2 C64 H64 117.6 . . ?
C63 C64 H64 117.6 . . ?
N2 C65 H65 117.8 . . ?
N2 C65 C66 124.5(4) . . ?
C66 C65 H65 117.8 . . ?
C62 C66 C65 119.2(4) . . ?
C62 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
O00C C67 C62 116.8(3) . . ?
O007 C67 O00C 125.8(3) . . ?
O007 C67 C62 117.5(3) . . ?
O2 C68 C25 118.0(4) . . ?
O3 C68 O2 125.8(3) . . ?
O3 C68 C25 116.2(4) . . ?
C21 C76 H76A 109.5 . . ?
C21 C76 H76B 109.5 . . ?
C21 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C21 C77 H77A 109.5 . . ?
C21 C77 H77B 109.5 . . ?
C21 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C21 C75 H75A 109.5 . . ?
C21 C75 H75B 109.5 . . ?
C21 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C9 H9A 109.5 . . ?
C14 C9 H9B 109.5 . . ?
C14 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C71 H71A 109.5 . . ?
C14 C71 H71B 109.5 . . ?
C14 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C14 C7 H7A 109.5 . . ?
C14 C7 H7B 109.5 . . ?
C14 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C6 H6A 109.5 . . ?
C14 C6 H6B 109.5 . . ?
C14 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C70 H70A 109.5 . . ?
C14 C70 H70B 109.5 . . ?
C14 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
N3 C61 C60 178.5(12) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C69 H69A 109.5 . . ?
C13 C69 H69B 109.5 . . ?
C13 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C73 H73A 109.5 . . ?
C13 C73 H73B 109.5 . . ?
C13 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C13 C74 H74A 109.5 . . ?
C13 C74 H74B 109.5 . . ?
C13 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C13 C72 H72A 109.5 . . ?
C13 C72 H72B 109.5 . . ?
C13 C72 H72C 109.5 . . ?
H72A C72 H72B 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
Ti1 Ti2 O1 C35 113.2(6) . . . . ?
Ti1 Ti3 O4 C1 66.9(17) . . . . ?
Ti1 Ti3 O5 Ti2 144.7(3) . . . . ?
Ti1 Ti3 O6 C12 -135.5(17) . . . . ?
Ti1 O7 C29 C28 -40.8(5) . . . . ?
Ti1 O7 C29 C30 85.4(4) . . . . ?
Ti1 O007 C67 O00C -5.5(5) . . . . ?
Ti1 O007 C67 C62 173.9(2) . . . . ?
Ti1 O9 C43 C39 111.0(3) . . . . ?
Ti1 O9 C43 C42 -70.5(4) . . . . ?
Ti1 O10 C51 C46 52.8(6) . . . . ?
Ti1 O10 C51 C50 -127.7(5) . . . . ?
Ti2 Ti1 O9 C43 -84.3(3) . . . . ?
Ti2 Ti1 O10 C51 73.8(6) . . . . ?
Ti2 O00C C67 O007 4.5(5) . . . . ?
Ti2 O00C C67 C62 -174.9(2) . . . . ?
Ti2 O1 C35 C34 -130.5(5) . . . . ?
Ti2 O1 C35 C36 51.6(7) . . . . ?
Ti2 O2 C68 O3 7.5(7) . . . . ?
Ti2 O2 C68 C25 -168.8(3) . . . . ?
Ti2 O11 C54 C53 -124.3(4) 3_666 . . . ?
Ti2 O11 C54 C55 56.9(6) 3_666 . . . ?
Ti3 Ti1 O9 C43 -158.3(3) . . . . ?
Ti3 Ti1 O10 C51 -159.2(5) . . . . ?
Ti3 O3 C68 O2 -10.4(8) . . . . ?
Ti3 O3 C68 C25 166.0(4) . . . . ?
Ti3 O4 C1 C5 94.9(19) . . . . ?
Ti3 O4 C1 C3 -45(2) . . . . ?
Ti3 O4 C1 C4 27(3) . . . . ?
Ti3 O4 C1 C2 -163(4) . . . . ?
Ti3 O6 C12 C10 -51(2) . . . . ?
Ti3 O6 C12 C11 152.6(13) . . . . ?
Ti3 O7 C29 C28 129.6(3) . . . . ?
Ti3 O7 C29 C30 -104.3(4) . . . . ?
O1 C35 C36 C37 178.0(3) . . . . ?
O1 C35 C36 C56 -1.2(5) . . . 3_666 ?
O2 Ti2 O1 C35 -121.2(6) . . . . ?
O3 Ti3 O4 C1 -64.9(17) . . . . ?
O3 Ti3 O5 Ti1 -164.33(14) . . . . ?
O3 Ti3 O5 Ti2 -19.6(2) . . . . ?
O3 Ti3 O6 C12 -9.9(18) . . . . ?
O4 Ti3 O5 Ti1 102.07(15) . . . . ?
O4 Ti3 O5 Ti2 -113.2(2) . . . . ?
O4 Ti3 O6 C12 85.6(18) . . . . ?
O5 Ti1 O9 C43 -122.2(3) . . . . ?
O5 Ti1 O10 C51 112.6(6) . . . . ?
O5 Ti2 O1 C35 151.5(6) . . . . ?
O5 Ti3 O4 C1 22.4(18) . . . . ?
O5 Ti3 O6 C12 -92.9(18) . . . . ?
O6 Ti3 O4 C1 -156.2(17) . . . . ?
O6 Ti3 O5 Ti1 -79.56(18) . . . . ?
O6 Ti3 O5 Ti2 65.2(3) . . . . ?
O7 Ti1 O9 C43 161.2(3) . . . . ?
O7 Ti1 O10 C51 -136.3(5) . . . . ?
O7 Ti3 O4 C1 105.0(17) . . . . ?
O7 Ti3 O5 Ti1 5.28(9) . . . . ?
O7 Ti3 O5 Ti2 150.0(2) . . . . ?
O7 Ti3 O6 C12 -170.5(18) . . . . ?
O007 Ti1 O10 C51 141.0(5) . . . . ?
O8 Ti1 O9 C43 -45.9(3) . . . . ?
O8 Ti1 O10 C51 57.6(5) . . . . ?
O8 Ti2 O1 C35 74.8(6) . . . . ?
O9 Ti1 O10 C51 -37.7(6) . . . . ?
O10 Ti1 O9 C43 50.4(3) . . . . ?
O11 Ti2 O1 C35 -22.7(6) 3_666 . . . ?
O11 C54 C55 C56 1.7(5) . . . . ?
O11 C54 C55 C57 -179.3(3) . . . . ?
N1 C23 C24 C25 0.7(12) . . . . ?
N2 C65 C66 C62 3.5(7) . . . . ?
C79 C8 C32 C33 56.8(6) . . . . ?
C79 C8 C32 C37 -123.6(5) . . . . ?
C78 C8 C32 C33 176.8(5) . . . . ?
C78 C8 C32 C37 -3.6(7) . . . . ?
C15 C8 C32 C33 -63.7(6) . . . . ?
C15 C8 C32 C37 116.0(5) . . . . ?
C21 C41 C44 C42 -178.6(3) . . . . ?
C8 C32 C33 C34 -179.7(4) . . . . ?
C8 C32 C37 C36 -178.5(4) . . . . ?
C14 C58 C59 C53 179.9(3) . . . . ?
C13 C48 C49 C50 -179.8(3) . . . . ?
C23 N1 C27 C26 -4.0(15) . . . . ?
C23 C24 C25 C26 -1.8(9) . . . . ?
C23 C24 C25 C68 174.8(6) . . . . ?
C24 C25 C26 C27 0.1(10) . . . . ?
C24 C25 C68 O2 6.7(7) . . . . ?
C24 C25 C68 O3 -169.9(5) . . . . ?
C25 C26 C27 N1 3.0(14) . . . . ?
C26 C25 C68 O2 -176.7(5) . . . . ?
C26 C25 C68 O3 6.6(7) . . . . ?
C27 N1 C23 C24 2.2(14) . . . . ?
C32 C33 C34 C35 -2.0(6) . . . . ?
C32 C33 C34 C38 177.7(4) . . . . ?
C33 C32 C37 C36 1.2(6) . . . . ?
C33 C34 C35 O1 -176.4(3) . . . . ?
C33 C34 C35 C36 1.6(5) . . . . ?
C33 C34 C38 C39 -80.1(4) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C34 C35 C36 C56 -179.2(3) . . . 3_666 ?
C34 C38 C39 C40 53.2(4) . . . . ?
C34 C38 C39 C43 -131.0(3) . . . . ?
C35 C34 C38 C39 99.6(4) . . . . ?
C35 C36 C37 C32 -1.5(6) . . . . ?
C37 C32 C33 C34 0.7(6) . . . . ?
C38 C34 C35 O1 4.0(5) . . . . ?
C38 C34 C35 C36 -178.1(3) . . . . ?
C38 C39 C40 C41 174.8(3) . . . . ?
C38 C39 C43 O9 7.3(4) . . . . ?
C38 C39 C43 C42 -171.2(3) . . . . ?
C39 C40 C41 C21 178.4(4) . . . . ?
C39 C40 C41 C44 -2.0(5) . . . . ?
C40 C39 C43 O9 -176.8(3) . . . . ?
C40 C39 C43 C42 4.8(4) . . . . ?
C40 C41 C44 C42 1.8(5) . . . . ?
C42 C45 C46 C47 95.8(4) . . . . ?
C42 C45 C46 C51 -83.8(4) . . . . ?
C43 C39 C40 C41 -1.2(5) . . . . ?
C43 C42 C44 C41 1.6(5) . . . . ?
C43 C42 C45 C46 103.5(3) . . . . ?
C44 C42 C43 O9 176.5(3) . . . . ?
C44 C42 C43 C39 -5.0(4) . . . . ?
C44 C42 C45 C46 -80.2(4) . . . . ?
C45 C42 C43 O9 -7.1(4) . . . . ?
C45 C42 C43 C39 171.4(3) . . . . ?
C45 C42 C44 C41 -174.9(3) . . . . ?
C45 C46 C47 C48 -179.5(3) . . . . ?
C45 C46 C51 O10 1.1(4) . . . . ?
C45 C46 C51 C50 -178.4(3) . . . . ?
C46 C47 C48 C13 179.4(3) . . . . ?
C46 C47 C48 C49 -1.7(5) . . . . ?
C47 C46 C51 O10 -178.6(3) . . . . ?
C47 C46 C51 C50 2.0(4) . . . . ?
C47 C48 C49 C50 1.4(5) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C48 C49 C50 C52 178.3(3) . . . . ?
C49 C50 C51 O10 178.3(3) . . . . ?
C49 C50 C51 C46 -2.3(4) . . . . ?
C49 C50 C52 C53 56.3(4) . . . . ?
C50 C52 C53 C54 -98.4(4) . . . . ?
C50 C52 C53 C59 80.5(4) . . . . ?
C51 C46 C47 C48 0.1(5) . . . . ?
C51 C50 C52 C53 -126.0(3) . . . . ?
C52 C50 C51 O10 0.5(4) . . . . ?
C52 C50 C51 C46 179.9(3) . . . . ?
C52 C53 C54 O11 -2.5(5) . . . . ?
C52 C53 C54 C55 176.4(3) . . . . ?
C52 C53 C59 C58 -177.7(3) . . . . ?
C53 C54 C55 C56 -177.1(3) . . . . ?
C53 C54 C55 C57 1.9(5) . . . . ?
C54 C53 C59 C58 1.3(5) . . . . ?
C54 C55 C56 C36 -92.8(4) . . . 3_666 ?
C54 C55 C57 C58 0.3(5) . . . . ?
C55 C57 C58 C14 179.3(3) . . . . ?
C55 C57 C58 C59 -1.5(5) . . . . ?
C56 C36 C37 C32 177.7(4) 3_666 . . . ?
C56 C55 C57 C58 179.3(3) . . . . ?
C57 C55 C56 C36 88.2(4) . . . 3_666 ?
C57 C58 C59 C53 0.7(6) . . . . ?
C59 C53 C54 O11 178.6(3) . . . . ?
C59 C53 C54 C55 -2.6(5) . . . . ?
C62 C63 C64 N2 2.5(9) . . . . ?
C63 C62 C66 C65 -1.4(6) . . . . ?
C63 C62 C67 O00C -165.7(4) . . . . ?
C63 C62 C67 O007 14.9(5) . . . . ?
C64 N2 C65 C66 -2.4(7) . . . . ?
C65 N2 C64 C63 -0.6(9) . . . . ?
C66 C62 C63 C64 -1.3(7) . . . . ?
C66 C62 C67 O00C 14.3(5) . . . . ?
C66 C62 C67 O007 -165.1(3) . . . . ?
C67 C62 C63 C64 178.7(4) . . . . ?
C67 C62 C66 C65 178.6(3) . . . . ?
C68 C25 C26 C27 -176.5(6) . . . . ?
C76 C21 C41 C40 -0.7(9) . . . . ?
C76 C21 C41 C44 179.8(7) . . . . ?
C77 C21 C41 C40 -117.8(6) . . . . ?
C77 C21 C41 C44 62.7(6) . . . . ?
C75 C21 C41 C40 123.0(9) . . . . ?
C75 C21 C41 C44 -56.5(9) . . . . ?
C19 C21 C41 C40 54.4(9) . . . . ?
C19 C21 C41 C44 -125.2(9) . . . . ?
C18 C21 C41 C40 -56.1(15) . . . . ?
C18 C21 C41 C44 124.3(15) . . . . ?
C20 C21 C41 C40 161.2(11) . . . . ?
C20 C21 C41 C44 -18.3(12) . . . . ?
C9 C14 C58 C57 71.0(12) . . . . ?
C9 C14 C58 C59 -108.1(12) . . . . ?
C71 C14 C58 C57 -44.4(16) . . . . ?
C71 C14 C58 C59 136.5(16) . . . . ?
C7 C14 C58 C57 172.1(18) . . . . ?
C7 C14 C58 C59 -7.0(19) . . . . ?
C6 C14 C58 C57 118.6(6) . . . . ?
C6 C14 C58 C59 -60.5(7) . . . . ?
C70 C14 C58 C57 -3.8(7) . . . . ?
C70 C14 C58 C59 177.0(6) . . . . ?
C17 C14 C58 C57 -122.9(5) . . . . ?
C17 C14 C58 C59 57.9(6) . . . . ?
C22 C13 C48 C47 -161.5(5) . . . . ?
C22 C13 C48 C49 19.8(7) . . . . ?
C69 C13 C48 C47 -41.8(6) . . . . ?
C69 C13 C48 C49 139.4(6) . . . . ?
C16 C13 C48 C47 74.3(7) . . . . ?
C16 C13 C48 C49 -104.4(6) . . . . ?
C73 C13 C48 C47 125.3(19) . . . . ?
C73 C13 C48 C49 -53.4(19) . . . . ?
C74 C13 C48 C47 -133.2(18) . . . . ?
C74 C13 C48 C49 48.1(18) . . . . ?
C72 C13 C48 C47 -16(2) . . . . ?
C72 C13 C48 C49 166(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti6-1
_database_code_depnum_ccdc_archive 'CCDC 2019351'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Ti6-1               
; 
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE:  These alerts are generated because there is a large amount of 
disorder in the structure. In particular the disordered tert-butyl groups are very dynamic.
;
_vrf_PLAT910_Ti6-1               
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE:  These alerts are generated because some diffraction points
 are missing at low angles.
;
# end Validation Reply Form
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C137 H169 O26 Ti6'
_chemical_formula_sum            'C137 H169 O26 Ti6'
_chemical_formula_weight         2519.11
_chemical_melting_point          ?
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   18.124(2)
_cell_length_b                   15.607(2)
_cell_length_c                   25.066(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.645(3)
_cell_angle_gamma                90
_cell_volume                     6827.4(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.910
_cell_measurement_theta_min      3.221
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0609 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8873.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1645
_diffrn_reflns_av_unetI/netI     0.1921
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35931
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4641
_reflns_number_total             11617
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      0.887
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C80-C78
 1.45 with sigma of 0.01
 C21-C22 \\sim C21-C23 \\sim C21-C24 \\sim C21-C25 \\sim C21-C26 \\sim C21-C27
 with sigma of 0.01
 C35-C36 \\sim C35-C37 \\sim C35-C38 \\sim C35-C39 \\sim C35-C40 \\sim C35-C41
 with sigma of 0.01
 C13-C7 \\sim C13-C8 \\sim C13-C9 \\sim C13-C10 \\sim C13-C11 \\sim C13-C12
 with sigma of 0.01
 C53-C54 \\sim C53-C55 \\sim C53-C56
 with sigma of 0.01
 C57-C76 \\sim C57-C75
 with sigma of 0.01
3. Rigid bond restraints
 C13, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C78, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C13 \\sim C7: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C78 \\sim C79: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C11 \\sim C13: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C27) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(3)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(3)
 Fixed Sof: C79(0.25) H79A(0.25) H79B(0.25) H79C(0.25) C80(0.25) H80A(0.25)
 H80B(0.25) H80C(0.25)
6.a Ternary CH refined with riding coordinates:
 C50(H50), C57(H57), C72(H72)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C42(H42A,H42B), C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C30(H30), C32(H32), C47(H47), C49(H49),
 C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C67(H67), C68(H68), C69(H69),
  C70(H70), C71(H71)
6.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C74(H74A,H74B,H74C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C7(H7A,
 H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C76(H76A,
 H76B,H76C), C75(H75A,H75B,H75C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73474(5) 0.51881(6) 0.48249(3) 0.0441(3) Uani 1 1 d . . . . .
Ti2 Ti 0.26807(5) 0.55587(6) 0.40242(4) 0.0425(3) Uani 1 1 d . . . . .
Ti3 Ti 0.86397(6) 0.57303(6) 0.61748(4) 0.0528(3) Uani 1 1 d . . . . .
O1 O 0.34322(18) 0.6015(2) 0.37653(12) 0.0420(9) Uani 1 1 d . . . . .
O2 O 0.19156(18) 0.5013(2) 0.34028(12) 0.0475(9) Uani 1 1 d . . . . .
O3 O 0.66152(18) 0.5304(2) 0.41690(12) 0.0475(9) Uani 1 1 d . . . . .
O4 O 0.67830(18) 0.4356(2) 0.51730(12) 0.0456(9) Uani 1 1 d . . . . .
O5 O 0.78895(18) 0.4374(2) 0.45889(13) 0.0508(9) Uani 1 1 d . . . . .
O6 O 0.78708(18) 0.3453(2) 0.59932(13) 0.0483(9) Uani 1 1 d . . . . .
O7 O 0.6735(2) 0.6131(2) 0.51077(14) 0.0504(10) Uani 1 1 d . . . . .
O8 O 0.66890(18) 0.5615(2) 0.59324(13) 0.0457(9) Uani 1 1 d . . . . .
O9 O 0.8032(2) 0.6168(2) 0.47335(14) 0.0544(10) Uani 1 1 d . . . . .
O10 O 0.79631(17) 0.51323(19) 0.56079(11) 0.0428(9) Uani 1 1 d . . . . .
O11 O 0.8811(2) 0.6495(3) 0.55620(17) 0.0796(13) Uani 1 1 d . . . . .
O12 O 0.8556(3) 0.6651(3) 0.65523(16) 0.0878(14) Uani 1 1 d . . . . .
O13 O 0.9565(2) 0.5319(3) 0.63909(15) 0.0752(12) Uani 1 1 d . . . . .
C1 C 0.7752(3) 0.2627(4) 0.5848(2) 0.0463(14) Uani 1 1 d . . . . .
C2 C 0.7373(3) 0.2076(4) 0.6129(2) 0.0490(14) Uani 1 1 d . . . . .
C3 C 0.7239(3) 0.1245(4) 0.5960(2) 0.0628(17) Uani 1 1 d . . . . .
H3 H 0.697784 0.087658 0.614947 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7478(4) 0.0926(4) 0.5514(3) 0.0730(19) Uani 1 1 d . . . . .
C5 C 0.7881(4) 0.1451(4) 0.5261(2) 0.0712(19) Uani 1 1 d . . . . .
H5 H 0.806665 0.122668 0.496922 0.085 Uiso 1 1 calc R U . . .
C6 C 0.8032(3) 0.2304(4) 0.5414(2) 0.0531(15) Uani 1 1 d . . . . .
C13 C 0.7311(5) -0.0026(5) 0.5344(3) 0.109(2) Uani 1 1 d D U . . .
C14 C 0.8524(3) 0.2847(4) 0.5144(2) 0.0588(16) Uani 1 1 d . . . . .
H14A H 0.855657 0.342998 0.530428 0.071 Uiso 1 1 calc R U . . .
H14B H 0.904801 0.260488 0.524567 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8260(3) 0.2927(4) 0.4520(2) 0.0535(15) Uani 1 1 d . . . . .
C16 C 0.7953(3) 0.3685(4) 0.4266(2) 0.0473(14) Uani 1 1 d . . . . .
C17 C 0.7727(3) 0.3767(4) 0.3695(2) 0.0482(14) Uani 1 1 d . . . . .
C18 C 0.7785(3) 0.3058(4) 0.3370(2) 0.0599(16) Uani 1 1 d . . . . .
H18 H 0.761357 0.310793 0.297829 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8083(4) 0.2293(4) 0.3598(3) 0.0691(18) Uani 1 1 d . . . . .
C20 C 0.8327(3) 0.2245(4) 0.4173(3) 0.0710(18) Uani 1 1 d . . . . .
H20 H 0.855052 0.172493 0.433773 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8139(5) 0.1506(5) 0.3235(3) 0.098(2) Uani 1 1 d D . . . .
C28 C 0.7382(3) 0.4590(3) 0.3414(2) 0.0489(14) Uani 1 1 d . . . . .
H28A H 0.761046 0.508147 0.365122 0.059 Uiso 1 1 calc R U . . .
H28B H 0.751702 0.464835 0.305839 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6529(3) 0.4626(3) 0.3304(2) 0.0423(13) Uani 1 1 d . . . . .
C30 C 0.6051(3) 0.4264(3) 0.2827(2) 0.0516(15) Uani 1 1 d . . . . .
H30 H 0.628156 0.400606 0.256889 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5262(3) 0.4257(3) 0.2708(2) 0.0525(14) Uani 1 1 d . . . . .
C32 C 0.4940(3) 0.4664(3) 0.3089(2) 0.0518(15) Uani 1 1 d . . . . .
H32 H 0.439839 0.469125 0.301312 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5386(3) 0.5032(3) 0.3575(2) 0.0417(13) Uani 1 1 d . . . . .
C34 C 0.6181(3) 0.4987(3) 0.3687(2) 0.0388(13) Uani 1 1 d . . . . .
C35 C 0.4756(4) 0.3813(4) 0.2191(2) 0.0694(18) Uani 1 1 d D . . . .
C42 C 0.4985(3) 0.5482(3) 0.39580(19) 0.0458(14) Uani 1 1 d . . . . .
H42A H 0.454292 0.513220 0.398906 0.055 Uiso 1 1 calc R U . . .
H42B H 0.534448 0.553047 0.433218 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4710(3) 0.6358(3) 0.37526(18) 0.0405(13) Uani 1 1 d . . . . .
C44 C 0.3947(3) 0.6584(3) 0.36698(18) 0.0372(12) Uani 1 1 d . . . . .
C45 C 0.3687(3) 0.7393(3) 0.34665(19) 0.0442(14) Uani 1 1 d . . . . .
C46 C 0.2856(3) 0.7624(3) 0.3362(2) 0.0510(15) Uani 1 1 d . . . . .
H46A H 0.254271 0.711757 0.320573 0.061 Uiso 1 1 calc R U . . .
H46B H 0.273443 0.808313 0.307901 0.061 Uiso 1 1 calc R U . . .
C47 C 0.4210(4) 0.7976(3) 0.3369(2) 0.0533(15) Uani 1 1 d . . . . .
H47 H 0.403388 0.852799 0.323181 0.064 Uiso 1 1 calc R U . . .
C48 C 0.4994(3) 0.7781(4) 0.3465(2) 0.0527(15) Uani 1 1 d . . . . .
C49 C 0.5217(3) 0.6970(4) 0.3647(2) 0.0501(14) Uani 1 1 d . . . . .
H49 H 0.573952 0.681536 0.370421 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1760(4) 0.5009(4) 0.2807(2) 0.0660(17) Uani 1 1 d . . . . .
H50 H 0.146092 0.447735 0.266986 0.079 Uiso 1 1 calc R U . . .
C51 C 0.2505(4) 0.4947(5) 0.2644(2) 0.105(3) Uani 1 1 d . . . . .
H51A H 0.278821 0.548597 0.273383 0.158 Uiso 1 1 calc R U . . .
H51B H 0.239410 0.483764 0.224544 0.158 Uiso 1 1 calc R U . . .
H51C H 0.281410 0.447616 0.284834 0.158 Uiso 1 1 calc R U . . .
C52 C 0.1268(4) 0.5750(4) 0.2568(3) 0.105(2) Uani 1 1 d . . . . .
H52A H 0.078527 0.571617 0.267286 0.157 Uiso 1 1 calc R U . . .
H52B H 0.115935 0.573750 0.216304 0.157 Uiso 1 1 calc R U . . .
H52C H 0.153264 0.628385 0.270949 0.157 Uiso 1 1 calc R U . . .
C53 C 0.5556(4) 0.8463(4) 0.3352(2) 0.0714(18) Uani 1 1 d D . . . .
C54 C 0.5402(5) 0.8558(6) 0.2732(3) 0.158(4) Uani 1 1 d D . . . .
H54A H 0.544821 0.799764 0.256711 0.237 Uiso 1 1 calc R U . . .
H54B H 0.577591 0.895486 0.264961 0.237 Uiso 1 1 calc R U . . .
H54C H 0.488382 0.878246 0.257712 0.237 Uiso 1 1 calc R U . . .
C55 C 0.5405(4) 0.9318(4) 0.3574(4) 0.138(3) Uani 1 1 d D . . . .
H55A H 0.488426 0.950634 0.338407 0.207 Uiso 1 1 calc R U . . .
H55B H 0.577511 0.973774 0.351157 0.207 Uiso 1 1 calc R U . . .
H55C H 0.545625 0.927027 0.397247 0.207 Uiso 1 1 calc R U . . .
C56 C 0.6370(4) 0.8208(4) 0.3611(3) 0.105(2) Uani 1 1 d D . . . .
H56A H 0.644596 0.811531 0.400903 0.158 Uiso 1 1 calc R U . . .
H56B H 0.671241 0.866415 0.355460 0.158 Uiso 1 1 calc R U . . .
H56C H 0.648357 0.767765 0.343958 0.158 Uiso 1 1 calc R U . . .
C58 C 0.4927(6) 0.8117(5) 0.5642(4) 0.146(4) Uani 1 1 d . . . . .
H58 H 0.456927 0.855475 0.565777 0.175 Uiso 1 1 calc R U . . .
C59 C 0.5186(6) 0.7589(5) 0.6083(4) 0.139(4) Uani 1 1 d . . . . .
H59 H 0.500184 0.764765 0.640166 0.166 Uiso 1 1 calc R U . . .
C60 C 0.5731(4) 0.6955(4) 0.6065(3) 0.090(2) Uani 1 1 d . . . . .
H60 H 0.592786 0.659287 0.637565 0.108 Uiso 1 1 calc R U . . .
C61 C 0.5979(3) 0.6861(3) 0.5591(2) 0.0590(16) Uani 1 1 d . . . . .
C62 C 0.5701(4) 0.7399(4) 0.5154(3) 0.082(2) Uani 1 1 d . . . . .
H62 H 0.587289 0.733792 0.482966 0.098 Uiso 1 1 calc R U . . .
C63 C 0.5174(5) 0.8027(5) 0.5172(4) 0.128(3) Uani 1 1 d . . . . .
H63 H 0.498410 0.839535 0.486380 0.154 Uiso 1 1 calc R U . . .
C64 C 0.6508(3) 0.6158(3) 0.5545(2) 0.0433(13) Uani 1 1 d . . . . .
C65 C 0.8531(4) 0.6619(4) 0.5053(3) 0.0540(15) Uani 1 1 d . . . . .
C66 C 0.8807(4) 0.7388(4) 0.4815(3) 0.0568(16) Uani 1 1 d . . . . .
C67 C 0.8442(4) 0.7662(4) 0.4295(3) 0.080(2) Uani 1 1 d . . . . .
H67 H 0.802318 0.734476 0.407407 0.096 Uiso 1 1 calc R U . . .
C68 C 0.8683(5) 0.8410(6) 0.4086(3) 0.105(3) Uani 1 1 d . . . . .
H68 H 0.842414 0.860904 0.372586 0.125 Uiso 1 1 calc R U . . .
C69 C 0.9303(5) 0.8856(5) 0.4409(4) 0.101(3) Uani 1 1 d . . . . .
H69 H 0.946904 0.936329 0.426724 0.121 Uiso 1 1 calc R U . . .
C70 C 0.9677(4) 0.8585(5) 0.4923(4) 0.094(2) Uani 1 1 d . . . . .
H70 H 1.010691 0.889007 0.514067 0.113 Uiso 1 1 calc R U . . .
C71 C 0.9418(4) 0.7851(4) 0.5125(3) 0.084(2) Uani 1 1 d . . . . .
H71 H 0.967012 0.766141 0.548877 0.101 Uiso 1 1 calc R U . . .
C74 C 0.7728(6) 0.7598(6) 0.6838(4) 0.164(4) Uani 1 1 d . . . . .
H74A H 0.727130 0.732354 0.659815 0.246 Uiso 1 1 calc R U . . .
H74B H 0.763568 0.821405 0.685848 0.246 Uiso 1 1 calc R U . . .
H74C H 0.783899 0.734866 0.720998 0.246 Uiso 1 1 calc R U . . .
C78 C 0.6206(4) 0.3738(4) 0.4913(3) 0.0758(18) Uani 1 1 d D U . . .
C79 C 0.6402(14) 0.3122(15) 0.4593(10) 0.076(2) Uani 0.25 1 d . U P . .
H79A H 0.617763 0.257350 0.465735 0.115 Uiso 0.25 1 calc R U P . .
H79B H 0.696142 0.306850 0.468849 0.115 Uiso 0.25 1 calc R U P . .
H79C H 0.620912 0.328019 0.420139 0.115 Uiso 0.25 1 calc R U P . .
C80 C 0.5491(9) 0.4074(14) 0.4925(10) 0.081(8) Uani 0.25 1 d D . P . .
H80A H 0.518308 0.418535 0.454544 0.121 Uiso 0.25 1 calc R U P . .
H80B H 0.556692 0.460952 0.513647 0.121 Uiso 0.25 1 calc R U P . .
H80C H 0.522441 0.365966 0.510091 0.121 Uiso 0.25 1 calc R U P . .
C8 C 0.6779(15) -0.0055(12) 0.4755(6) 0.188(10) Uani 0.598(11) 1 d D U P A 1
H8A H 0.627557 0.017316 0.475547 0.282 Uiso 0.598(11) 1 calc R U P A 1
H8B H 0.672440 -0.064849 0.462336 0.282 Uiso 0.598(11) 1 calc R U P A 1
H8C H 0.699762 0.029299 0.450987 0.282 Uiso 0.598(11) 1 calc R U P A 1
C10 C 0.8084(7) -0.0480(8) 0.5417(8) 0.134(6) Uani 0.598(11) 1 d D . P A 1
H10A H 0.836278 -0.020868 0.517643 0.201 Uiso 0.598(11) 1 calc R U P A 1
H10B H 0.799557 -0.108499 0.531589 0.201 Uiso 0.598(11) 1 calc R U P A 1
H10C H 0.838683 -0.043442 0.580369 0.201 Uiso 0.598(11) 1 calc R U P A 1
C12 C 0.6938(13) -0.0547(9) 0.5730(8) 0.148(7) Uani 0.598(11) 1 d D U P A 1
H12A H 0.725874 -0.050755 0.611220 0.222 Uiso 0.598(11) 1 calc R U P A 1
H12B H 0.689059 -0.114818 0.561284 0.222 Uiso 0.598(11) 1 calc R U P A 1
H12C H 0.642837 -0.031393 0.570776 0.222 Uiso 0.598(11) 1 calc R U P A 1
C7 C 0.6422(7) -0.0109(12) 0.5146(10) 0.110(3) Uani 0.402(11) 1 d D U P A 2
H7A H 0.620424 0.001315 0.545571 0.164 Uiso 0.402(11) 1 calc R U P A 2
H7B H 0.628376 -0.069327 0.501176 0.164 Uiso 0.402(11) 1 calc R U P A 2
H7C H 0.621810 0.029932 0.484540 0.164 Uiso 0.402(11) 1 calc R U P A 2
C9 C 0.7537(19) -0.0226(14) 0.4808(10) 0.144(13) Uani 0.402(11) 1 d D . P A 2
H9A H 0.741993 0.026991 0.455956 0.216 Uiso 0.402(11) 1 calc R U P A 2
H9B H 0.724693 -0.072417 0.462594 0.216 Uiso 0.402(11) 1 calc R U P A 2
H9C H 0.808635 -0.034987 0.489784 0.216 Uiso 0.402(11) 1 calc R U P A 2
C11 C 0.7557(17) -0.0622(12) 0.5849(7) 0.110(3) Uani 0.402(11) 1 d D U P A 2
H11A H 0.767522 -0.119066 0.572771 0.166 Uiso 0.402(11) 1 calc R U P A 2
H11B H 0.714057 -0.066848 0.602761 0.166 Uiso 0.402(11) 1 calc R U P A 2
H11C H 0.801356 -0.038652 0.611219 0.166 Uiso 0.402(11) 1 calc R U P A 2
C22 C 0.8979(7) 0.1314(14) 0.3318(8) 0.175(9) Uani 0.677(16) 1 d D U P B 1
H22A H 0.924299 0.183415 0.324939 0.262 Uiso 0.677(16) 1 calc R U P B 1
H22B H 0.903658 0.086429 0.305978 0.262 Uiso 0.677(16) 1 calc R U P B 1
H22C H 0.920372 0.112069 0.369949 0.262 Uiso 0.677(16) 1 calc R U P B 1
C24 C 0.7783(13) 0.0731(9) 0.3414(7) 0.153(7) Uani 0.677(16) 1 d D U P B 1
H24A H 0.800189 0.064013 0.381244 0.230 Uiso 0.677(16) 1 calc R U P B 1
H24B H 0.788544 0.022840 0.321065 0.230 Uiso 0.677(16) 1 calc R U P B 1
H24C H 0.722841 0.081584 0.333663 0.230 Uiso 0.677(16) 1 calc R U P B 1
C26 C 0.7783(12) 0.1673(9) 0.2627(4) 0.126(6) Uani 0.677(16) 1 d D U P B 1
H26A H 0.724767 0.184567 0.256952 0.189 Uiso 0.677(16) 1 calc R U P B 1
H26B H 0.780619 0.115030 0.241587 0.189 Uiso 0.677(16) 1 calc R U P B 1
H26C H 0.806531 0.213229 0.250163 0.189 Uiso 0.677(16) 1 calc R U P B 1
C23 C 0.859(2) 0.0796(14) 0.3578(10) 0.110(11) Uani 0.323(16) 1 d D U P B 2
H23A H 0.911646 0.099165 0.374571 0.165 Uiso 0.323(16) 1 calc R U P B 2
H23B H 0.860061 0.029930 0.334050 0.165 Uiso 0.323(16) 1 calc R U P B 2
H23C H 0.835161 0.063482 0.386981 0.165 Uiso 0.323(16) 1 calc R U P B 2
C25 C 0.7325(9) 0.119(2) 0.3055(15) 0.123(12) Uani 0.323(16) 1 d D U P B 2
H25A H 0.709827 0.122101 0.336788 0.184 Uiso 0.323(16) 1 calc R U P B 2
H25B H 0.731777 0.059651 0.292791 0.184 Uiso 0.323(16) 1 calc R U P B 2
H25C H 0.702914 0.155056 0.275174 0.184 Uiso 0.323(16) 1 calc R U P B 2
C27 C 0.841(2) 0.1776(18) 0.2743(11) 0.113(11) Uani 0.323(16) 1 d D U P B 2
H27A H 0.803274 0.216789 0.251149 0.169 Uiso 0.323(16) 1 calc R U P B 2
H27B H 0.846384 0.126979 0.252603 0.169 Uiso 0.323(16) 1 calc R U P B 2
H27C H 0.890382 0.206757 0.287074 0.169 Uiso 0.323(16) 1 calc R U P B 2
C36 C 0.4205(8) 0.3193(9) 0.2353(5) 0.088(5) Uani 0.653(17) 1 d D U P C 3
H36A H 0.449590 0.272833 0.257711 0.132 Uiso 0.653(17) 1 calc R U P C 3
H36B H 0.385523 0.295366 0.201750 0.132 Uiso 0.653(17) 1 calc R U P C 3
H36C H 0.390926 0.349819 0.256772 0.132 Uiso 0.653(17) 1 calc R U P C 3
C38 C 0.5203(7) 0.3325(13) 0.1863(7) 0.121(6) Uani 0.653(17) 1 d D U P C 3
H38A H 0.556058 0.371398 0.175294 0.182 Uiso 0.653(17) 1 calc R U P C 3
H38B H 0.484930 0.308071 0.153124 0.182 Uiso 0.653(17) 1 calc R U P C 3
H38C H 0.549137 0.286199 0.209143 0.182 Uiso 0.653(17) 1 calc R U P C 3
C40 C 0.4273(10) 0.4477(7) 0.1817(5) 0.111(6) Uani 0.653(17) 1 d D U P C 3
H40A H 0.391047 0.472849 0.199984 0.166 Uiso 0.653(17) 1 calc R U P C 3
H40B H 0.399025 0.420598 0.146887 0.166 Uiso 0.653(17) 1 calc R U P C 3
H40C H 0.460561 0.492752 0.173790 0.166 Uiso 0.653(17) 1 calc R U P C 3
C37 C 0.5065(15) 0.2916(10) 0.2158(12) 0.104(10) Uani 0.347(17) 1 d D U P C 4
H37A H 0.557685 0.295209 0.209915 0.156 Uiso 0.347(17) 1 calc R U P C 4
H37B H 0.472198 0.260587 0.184960 0.156 Uiso 0.347(17) 1 calc R U P C 4
H37C H 0.509551 0.261108 0.250551 0.156 Uiso 0.347(17) 1 calc R U P C 4
C39 C 0.4827(17) 0.4327(15) 0.1694(6) 0.088(8) Uani 0.347(17) 1 d D U P C 4
H39A H 0.462466 0.490571 0.171239 0.132 Uiso 0.347(17) 1 calc R U P C 4
H39B H 0.453497 0.404561 0.135294 0.132 Uiso 0.347(17) 1 calc R U P C 4
H39C H 0.536745 0.436343 0.169553 0.132 Uiso 0.347(17) 1 calc R U P C 4
C41 C 0.3918(6) 0.383(2) 0.2180(11) 0.100(9) Uani 0.347(17) 1 d D U P C 4
H41A H 0.387028 0.380316 0.255956 0.150 Uiso 0.347(17) 1 calc R U P C 4
H41B H 0.365677 0.333780 0.196877 0.150 Uiso 0.347(17) 1 calc R U P C 4
H41C H 0.368507 0.436163 0.200375 0.150 Uiso 0.347(17) 1 calc R U P C 4
C76 C 1.0252(6) 0.4889(9) 0.5747(5) 0.239(7) Uani 1 1 d D . . . .
H76A H 0.983386 0.460228 0.547467 0.359 Uiso 1 1 calc R U . . .
H76B H 1.073936 0.461267 0.575170 0.359 Uiso 1 1 calc R U . . .
H76C H 1.027038 0.549349 0.564542 0.359 Uiso 1 1 calc R U . . .
C57 C 1.0128(7) 0.4830(9) 0.6265(5) 0.188(5) Uani 1 1 d D U . . .
H57 H 1.051532 0.529020 0.640764 0.226 Uiso 1 1 calc R U . . .
C75 C 1.0513(8) 0.4288(8) 0.6666(6) 0.256(7) Uani 1 1 d D U . . .
H75A H 1.068253 0.459725 0.701787 0.385 Uiso 1 1 calc R U . . .
H75B H 1.096001 0.405750 0.656468 0.385 Uiso 1 1 calc R U . . .
H75C H 1.017479 0.381560 0.670488 0.385 Uiso 1 1 calc R U . . .
C72 C 0.8357(6) 0.7464(6) 0.6618(5) 0.150(4) Uani 1 1 d . . . . .
H72 H 0.813851 0.764688 0.622433 0.180 Uiso 1 1 calc R U . . .
C73 C 0.8983(7) 0.8030(6) 0.6792(5) 0.200(5) Uani 1 1 d . U . . .
H73A H 0.880096 0.862272 0.673328 0.300 Uiso 1 1 calc R U . . .
H73B H 0.935267 0.792139 0.657745 0.300 Uiso 1 1 calc R U . . .
H73C H 0.923153 0.793881 0.718660 0.300 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 Ti2 3.1245(12) 3_666 ?
Ti1 O3 1.822(3) . ?
Ti1 O4 1.994(3) . ?
Ti1 O5 1.801(3) . ?
Ti1 O7 2.080(3) . ?
Ti1 O9 2.020(4) . ?
Ti1 O10 1.981(3) . ?
Ti2 Ti3 3.0625(14) 3_666 ?
Ti2 O1 1.806(3) . ?
Ti2 O2 1.977(3) . ?
Ti2 O4 1.989(3) 3_666 ?
Ti2 O6 1.832(3) 3_666 ?
Ti2 O8 2.146(3) 3_666 ?
Ti2 O10 1.989(3) 3_666 ?
Ti3 O2 2.014(3) 3_666 ?
Ti3 O10 1.859(3) . ?
Ti3 O11 2.034(4) . ?
Ti3 O12 1.749(4) . ?
Ti3 O13 1.740(4) . ?
O1 C44 1.355(5) . ?
O2 C50 1.444(5) . ?
O3 C34 1.345(5) . ?
O4 C78 1.442(6) . ?
O5 C16 1.369(5) . ?
O6 C1 1.341(6) . ?
O7 C64 1.270(5) . ?
O8 C64 1.265(5) . ?
O9 C65 1.252(6) . ?
O11 C65 1.254(6) . ?
O12 C72 1.342(9) . ?
O13 C57 1.377(11) . ?
C1 C2 1.403(7) . ?
C1 C6 1.411(7) . ?
C2 C3 1.367(7) . ?
C2 C46 1.518(6) 3_666 ?
C3 H3 0.9500 . ?
C3 C4 1.395(7) . ?
C4 C5 1.362(8) . ?
C4 C13 1.553(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C6 C14 1.516(7) . ?
C13 C8 1.530(9) . ?
C13 C10 1.536(8) . ?
C13 C12 1.551(8) . ?
C13 C7 1.559(9) . ?
C13 C9 1.537(9) . ?
C13 C11 1.536(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.512(7) . ?
C15 C16 1.388(7) . ?
C15 C20 1.402(7) . ?
C16 C17 1.385(6) . ?
C17 C18 1.393(7) . ?
C17 C28 1.517(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(7) . ?
C19 C20 1.391(7) . ?
C19 C21 1.547(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.510(8) . ?
C21 C24 1.496(8) . ?
C21 C26 1.509(8) . ?
C21 C23 1.502(9) . ?
C21 C25 1.504(9) . ?
C21 C27 1.504(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.497(6) . ?
C29 C30 1.394(6) . ?
C29 C34 1.402(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(7) . ?
C31 C32 1.399(6) . ?
C31 C35 1.535(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 C34 1.393(6) . ?
C33 C42 1.524(6) . ?
C35 C36 1.521(7) . ?
C35 C38 1.508(7) . ?
C35 C40 1.509(7) . ?
C35 C37 1.518(8) . ?
C35 C39 1.517(8) . ?
C35 C41 1.511(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.498(6) . ?
C43 C44 1.388(6) . ?
C43 C49 1.399(6) . ?
C44 C45 1.394(6) . ?
C45 C46 1.501(6) . ?
C45 C47 1.383(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.409(7) . ?
C48 C49 1.370(7) . ?
C48 C53 1.551(8) . ?
C49 H49 0.9500 . ?
C50 H50 1.0000 . ?
C50 C51 1.514(8) . ?
C50 C52 1.485(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.510(6) . ?
C53 C55 1.501(6) . ?
C53 C56 1.497(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.357(10) . ?
C58 C63 1.375(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.408(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(7) . ?
C61 C62 1.365(7) . ?
C61 C64 1.482(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(8) . ?
C63 H63 0.9500 . ?
C65 C66 1.486(7) . ?
C66 C67 1.361(8) . ?
C66 C71 1.375(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.352(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(8) . ?
C71 H71 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C72 1.409(10) . ?
C78 C79 1.36(2) . ?
C78 C80 1.405(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C57 1.380(9) . ?
C57 H57 1.0000 . ?
C57 C75 1.354(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.412(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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 Ti2 132.92(11) . 3_666 ?
O3 Ti1 O4 97.18(14) . . ?
O3 Ti1 O7 84.91(14) . . ?
O3 Ti1 O9 98.18(15) . . ?
O3 Ti1 O10 167.69(13) . . ?
O4 Ti1 Ti2 38.28(9) . 3_666 ?
O4 Ti1 O7 85.83(13) . . ?
O4 Ti1 O9 161.02(14) . . ?
O5 Ti1 Ti2 100.74(11) . 3_666 ?
O5 Ti1 O3 95.90(14) . . ?
O5 Ti1 O4 94.25(14) . . ?
O5 Ti1 O7 179.17(16) . . ?
O5 Ti1 O9 95.19(14) . . ?
O5 Ti1 O10 94.76(14) . . ?
O7 Ti1 Ti2 78.81(10) . 3_666 ?
O9 Ti1 Ti2 123.39(11) . 3_666 ?
O9 Ti1 O7 84.49(14) . . ?
O10 Ti1 Ti2 38.18(9) . 3_666 ?
O10 Ti1 O4 75.89(13) . . ?
O10 Ti1 O7 84.45(13) . . ?
O10 Ti1 O9 86.94(14) . . ?
Ti3 Ti2 Ti1 72.47(3) 3_666 3_666 ?
O1 Ti2 Ti1 132.89(10) . 3_666 ?
O1 Ti2 Ti3 146.38(11) . 3_666 ?
O1 Ti2 O2 108.88(14) . . ?
O1 Ti2 O4 97.30(14) . 3_666 ?
O1 Ti2 O6 96.81(14) . 3_666 ?
O1 Ti2 O8 84.96(13) . 3_666 ?
O1 Ti2 O10 166.99(14) . 3_666 ?
O2 Ti2 Ti1 112.60(10) . 3_666 ?
O2 Ti2 Ti3 40.33(9) . 3_666 ?
O2 Ti2 O4 150.85(13) . 3_666 ?
O2 Ti2 O8 85.61(13) . 3_666 ?
O2 Ti2 O10 75.96(12) . 3_666 ?
O4 Ti2 Ti1 38.38(9) 3_666 3_666 ?
O4 Ti2 Ti3 110.84(10) 3_666 3_666 ?
O4 Ti2 O8 84.11(13) 3_666 3_666 ?
O6 Ti2 Ti1 101.04(10) 3_666 3_666 ?
O6 Ti2 Ti3 98.74(11) 3_666 3_666 ?
O6 Ti2 O2 94.67(14) 3_666 . ?
O6 Ti2 O4 94.73(14) 3_666 3_666 ?
O6 Ti2 O8 178.00(13) 3_666 3_666 ?
O6 Ti2 O10 94.77(13) 3_666 3_666 ?
O8 Ti2 Ti1 77.04(9) 3_666 3_666 ?
O8 Ti2 Ti3 80.19(9) 3_666 3_666 ?
O10 Ti2 Ti1 37.99(9) 3_666 3_666 ?
O10 Ti2 Ti3 35.80(9) 3_666 3_666 ?
O10 Ti2 O4 75.81(13) 3_666 3_666 ?
O10 Ti2 O8 83.37(12) 3_666 3_666 ?
O2 Ti3 Ti2 39.44(9) 3_666 3_666 ?
O2 Ti3 O11 159.19(16) 3_666 . ?
O10 Ti3 Ti2 38.75(9) . 3_666 ?
O10 Ti3 O2 78.01(13) . 3_666 ?
O10 Ti3 O11 85.44(15) . . ?
O11 Ti3 Ti2 122.26(12) . 3_666 ?
O12 Ti3 Ti2 116.69(15) . 3_666 ?
O12 Ti3 O2 93.44(16) . 3_666 ?
O12 Ti3 O10 133.65(19) . . ?
O12 Ti3 O11 88.86(18) . . ?
O13 Ti3 Ti2 116.95(14) . 3_666 ?
O13 Ti3 O2 101.52(16) . 3_666 ?
O13 Ti3 O10 115.74(17) . . ?
O13 Ti3 O11 96.98(18) . . ?
O13 Ti3 O12 110.6(2) . . ?
C44 O1 Ti2 160.7(3) . . ?
Ti2 O2 Ti3 100.23(13) . 3_666 ?
C50 O2 Ti2 135.8(3) . . ?
C50 O2 Ti3 123.8(3) . 3_666 ?
C34 O3 Ti1 151.7(3) . . ?
Ti2 O4 Ti1 103.35(15) 3_666 . ?
C78 O4 Ti1 129.3(3) . . ?
C78 O4 Ti2 126.7(3) . 3_666 ?
C16 O5 Ti1 152.7(3) . . ?
C1 O6 Ti2 139.1(3) . 3_666 ?
C64 O7 Ti1 130.1(3) . . ?
C64 O8 Ti2 129.5(3) . 3_666 ?
C65 O9 Ti1 135.5(4) . . ?
Ti1 O10 Ti2 103.83(14) . 3_666 ?
Ti3 O10 Ti1 144.57(17) . . ?
Ti3 O10 Ti2 105.45(13) . 3_666 ?
C65 O11 Ti3 139.2(4) . . ?
C72 O12 Ti3 155.3(6) . . ?
C57 O13 Ti3 147.6(6) . . ?
O6 C1 C2 121.1(5) . . ?
O6 C1 C6 119.3(5) . . ?
C2 C1 C6 119.6(5) . . ?
C1 C2 C46 121.1(5) . 3_666 ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C46 119.2(5) . 3_666 ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C13 118.7(7) . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 C13 122.5(7) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(6) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C14 121.4(5) . . ?
C5 C6 C1 118.1(5) . . ?
C5 C6 C14 120.4(5) . . ?
C4 C13 C7 106.0(9) . . ?
C8 C13 C4 108.5(9) . . ?
C8 C13 C10 114.7(13) . . ?
C8 C13 C12 108.6(13) . . ?
C10 C13 C4 107.7(7) . . ?
C10 C13 C12 102.8(10) . . ?
C12 C13 C4 114.6(8) . . ?
C9 C13 C4 110.8(9) . . ?
C9 C13 C7 101.5(14) . . ?
C11 C13 C4 111.2(10) . . ?
C11 C13 C7 104.9(14) . . ?
C11 C13 C9 120.7(15) . . ?
C6 C14 H14A 108.1 . . ?
C6 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 C6 116.6(5) . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 C20 117.0(5) . . ?
C20 C15 C14 121.6(5) . . ?
O5 C16 C15 119.1(5) . . ?
O5 C16 C17 119.4(5) . . ?
C17 C16 C15 121.5(5) . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 C28 121.8(5) . . ?
C18 C17 C28 119.2(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 117.2(5) . . ?
C18 C19 C21 121.9(6) . . ?
C20 C19 C21 120.8(6) . . ?
C15 C20 H20 118.4 . . ?
C19 C20 C15 123.1(6) . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C19 107.5(8) . . ?
C24 C21 C19 111.3(8) . . ?
C24 C21 C22 107.4(12) . . ?
C24 C21 C26 110.0(11) . . ?
C26 C21 C19 112.2(7) . . ?
C26 C21 C22 108.3(11) . . ?
C23 C21 C19 111.2(10) . . ?
C23 C21 C25 105.7(19) . . ?
C23 C21 C27 115.3(18) . . ?
C25 C21 C19 102.8(10) . . ?
C25 C21 C27 110.7(19) . . ?
C27 C21 C19 110.3(12) . . ?
C17 C28 H28A 108.9 . . ?
C17 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C17 113.1(4) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 C34 117.4(5) . . ?
C34 C29 C28 121.5(5) . . ?
C29 C30 H30 118.0 . . ?
C31 C30 C29 123.9(5) . . ?
C31 C30 H30 118.0 . . ?
C30 C31 C32 116.5(5) . . ?
C30 C31 C35 122.3(5) . . ?
C32 C31 C35 121.2(5) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(5) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 C42 118.6(5) . . ?
C34 C33 C42 122.5(5) . . ?
O3 C34 C29 120.0(5) . . ?
O3 C34 C33 119.2(4) . . ?
C33 C34 C29 120.9(5) . . ?
C36 C35 C31 110.3(6) . . ?
C38 C35 C31 113.7(7) . . ?
C38 C35 C36 108.2(9) . . ?
C38 C35 C40 108.3(9) . . ?
C40 C35 C31 109.2(6) . . ?
C40 C35 C36 106.9(8) . . ?
C37 C35 C31 108.5(10) . . ?
C39 C35 C31 106.9(9) . . ?
C39 C35 C37 109.3(14) . . ?
C41 C35 C31 112.1(9) . . ?
C41 C35 C37 113.5(15) . . ?
C41 C35 C39 106.4(15) . . ?
C33 C42 H42A 109.2 . . ?
C33 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C33 112.1(4) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 C49 118.5(5) . . ?
C49 C43 C42 120.9(5) . . ?
O1 C44 C43 120.8(4) . . ?
O1 C44 C45 118.5(5) . . ?
C43 C44 C45 120.6(5) . . ?
C44 C45 C46 120.4(5) . . ?
C47 C45 C44 118.7(5) . . ?
C47 C45 C46 120.9(5) . . ?
C2 C46 H46A 108.6 3_666 . ?
C2 C46 H46B 108.6 3_666 . ?
C45 C46 C2 114.6(4) . 3_666 ?
C45 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C45 C47 H47 118.8 . . ?
C45 C47 C48 122.3(5) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C53 120.2(5) . . ?
C49 C48 C47 116.8(5) . . ?
C49 C48 C53 123.1(5) . . ?
C43 C49 H49 118.5 . . ?
C48 C49 C43 122.9(5) . . ?
C48 C49 H49 118.5 . . ?
O2 C50 H50 107.2 . . ?
O2 C50 C51 109.9(5) . . ?
O2 C50 C52 110.0(5) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 H50 107.2 . . ?
C52 C50 C51 115.1(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C48 107.9(5) . . ?
C55 C53 C48 110.4(5) . . ?
C55 C53 C54 107.1(7) . . ?
C56 C53 C48 110.9(5) . . ?
C56 C53 C54 111.0(6) . . ?
C56 C53 C55 109.4(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C58 H58 119.5 . . ?
C59 C58 C63 121.0(7) . . ?
C63 C58 H58 119.5 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.5(7) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(6) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C64 120.8(5) . . ?
C62 C61 C60 119.3(5) . . ?
C62 C61 C64 119.9(5) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.3(6) . . ?
C63 C62 H62 119.3 . . ?
C58 C63 C62 119.3(7) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
O7 C64 C61 117.4(5) . . ?
O8 C64 O7 124.2(5) . . ?
O8 C64 C61 118.4(5) . . ?
O9 C65 O11 126.1(5) . . ?
O9 C65 C66 117.4(6) . . ?
O11 C65 C66 116.5(6) . . ?
C67 C66 C65 120.7(6) . . ?
C67 C66 C71 119.0(6) . . ?
C71 C66 C65 120.2(6) . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.2(7) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.2(7) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.3(7) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 120.8 . . ?
C69 C70 C71 118.4(7) . . ?
C71 C70 H70 120.8 . . ?
C66 C71 C70 121.9(7) . . ?
C66 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
C79 C78 O4 117.8(11) . . ?
C79 C78 C80 131.7(15) . . ?
C80 C78 O4 107.6(11) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C13 C8 H8A 109.5 . . ?
C13 C8 H8B 109.5 . . ?
C13 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C7 H7A 109.5 . . ?
C13 C7 H7B 109.5 . . ?
C13 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C9 H9A 109.5 . . ?
C13 C9 H9B 109.5 . . ?
C13 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C57 C76 H76A 109.5 . . ?
C57 C76 H76B 109.5 . . ?
C57 C76 H76C 109.5 . . ?
O13 C57 C76 119.8(10) . . ?
O13 C57 H57 90.7 . . ?
C76 C57 H57 90.7 . . ?
C75 C57 O13 116.2(10) . . ?
C75 C57 C76 123.9(12) . . ?
C75 C57 H57 90.7 . . ?
C57 C75 H75A 109.5 . . ?
C57 C75 H75B 109.5 . . ?
C57 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O12 C72 C74 117.4(9) . . ?
O12 C72 H72 101.4 . . ?
O12 C72 C73 114.2(9) . . ?
C74 C72 H72 101.4 . . ?
C74 C72 C73 117.0(10) . . ?
C73 C72 H72 101.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
Ti1 Ti2 O1 C44 -77.7(9) 3_666 . . . ?
Ti1 O3 C34 C29 -58.4(8) . . . . ?
Ti1 O3 C34 C33 122.3(6) . . . . ?
Ti1 O4 C78 C79 60.3(14) . . . . ?
Ti1 O4 C78 C80 -102.5(12) . . . . ?
Ti1 O5 C16 C15 -120.9(7) . . . . ?
Ti1 O5 C16 C17 60.6(9) . . . . ?
Ti1 O7 C64 O8 7.2(7) . . . . ?
Ti1 O7 C64 C61 -170.9(3) . . . . ?
Ti1 O9 C65 O11 8.7(9) . . . . ?
Ti1 O9 C65 C66 -169.4(3) . . . . ?
Ti2 Ti1 O3 C34 -80.0(6) 3_666 . . . ?
Ti2 Ti1 O5 C16 104.4(7) 3_666 . . . ?
Ti2 Ti3 O10 Ti1 144.7(4) 3_666 . . . ?
Ti2 Ti3 O12 C72 -91.4(13) 3_666 . . . ?
Ti2 Ti3 O13 C57 66.7(12) 3_666 . . . ?
Ti2 O1 C44 C43 129.4(8) . . . . ?
Ti2 O1 C44 C45 -52.9(11) . . . . ?
Ti2 O2 C50 C51 41.5(7) . . . . ?
Ti2 O2 C50 C52 -86.1(6) . . . . ?
Ti2 O4 C78 C79 -109.1(13) 3_666 . . . ?
Ti2 O4 C78 C80 88.1(12) 3_666 . . . ?
Ti2 O6 C1 C2 -69.0(6) 3_666 . . . ?
Ti2 O6 C1 C6 112.7(5) 3_666 . . . ?
Ti2 O8 C64 O7 -6.1(7) 3_666 . . . ?
Ti2 O8 C64 C61 172.0(3) 3_666 . . . ?
Ti3 Ti2 O1 C44 151.4(8) 3_666 . . . ?
Ti3 O2 C50 C51 -132.0(4) 3_666 . . . ?
Ti3 O2 C50 C52 100.3(5) 3_666 . . . ?
Ti3 O11 C65 O9 -8.2(10) . . . . ?
Ti3 O11 C65 C66 170.0(4) . . . . ?
Ti3 O12 C72 C74 107.7(14) . . . . ?
Ti3 O12 C72 C73 -109.8(14) . . . . ?
Ti3 O13 C57 C76 41(2) . . . . ?
Ti3 O13 C57 C75 -136.6(10) . . . . ?
O1 C44 C45 C46 0.5(7) . . . . ?
O1 C44 C45 C47 179.9(4) . . . . ?
O2 Ti2 O1 C44 131.6(9) . . . . ?
O2 Ti3 O10 Ti1 149.3(3) 3_666 . . . ?
O2 Ti3 O10 Ti2 4.58(14) 3_666 . . 3_666 ?
O2 Ti3 O12 C72 -124.7(14) 3_666 . . . ?
O2 Ti3 O13 C57 105.4(12) 3_666 . . . ?
O3 Ti1 O5 C16 -31.4(7) . . . . ?
O4 Ti1 O3 C34 -64.5(6) . . . . ?
O4 Ti1 O5 C16 66.3(7) . . . . ?
O4 Ti2 O1 C44 -61.4(9) 3_666 . . . ?
O5 Ti1 O3 C34 30.6(7) . . . . ?
O5 C16 C17 C18 -179.2(5) . . . . ?
O5 C16 C17 C28 -2.3(7) . . . . ?
O6 Ti2 O1 C44 34.3(9) 3_666 . . . ?
O6 C1 C2 C3 177.9(5) . . . . ?
O6 C1 C2 C46 -5.2(7) . . . 3_666 ?
O6 C1 C6 C5 -178.2(5) . . . . ?
O6 C1 C6 C14 5.6(7) . . . . ?
O7 Ti1 O3 C34 -149.6(6) . . . . ?
O8 Ti2 O1 C44 -144.8(9) 3_666 . . . ?
O9 Ti1 O3 C34 126.7(6) . . . . ?
O9 Ti1 O5 C16 -130.2(7) . . . . ?
O9 C65 C66 C67 10.3(8) . . . . ?
O9 C65 C66 C71 -172.1(5) . . . . ?
O10 Ti1 O3 C34 -119.4(8) . . . . ?
O10 Ti1 O5 C16 142.5(7) . . . . ?
O10 Ti2 O1 C44 -118.5(9) 3_666 . . . ?
O10 Ti3 O12 C72 -48.0(14) . . . . ?
O10 Ti3 O13 C57 23.3(12) . . . . ?
O11 Ti3 O10 Ti1 -18.0(3) . . . . ?
O11 Ti3 O10 Ti2 -162.72(18) . . . 3_666 ?
O11 Ti3 O12 C72 34.6(14) . . . . ?
O11 Ti3 O13 C57 -65.0(12) . . . . ?
O11 C65 C66 C67 -168.0(6) . . . . ?
O11 C65 C66 C71 9.5(8) . . . . ?
O12 Ti3 O10 Ti1 66.0(4) . . . . ?
O12 Ti3 O10 Ti2 -78.7(2) . . . 3_666 ?
O12 Ti3 O13 C57 -156.4(12) . . . . ?
O13 Ti3 O10 Ti1 -113.6(3) . . . . ?
O13 Ti3 O10 Ti2 101.72(18) . . . 3_666 ?
O13 Ti3 O12 C72 131.6(13) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C1 C6 C14 C15 -126.6(5) . . . . ?
C2 C1 C6 C5 3.5(7) . . . . ?
C2 C1 C6 C14 -172.7(5) . . . . ?
C2 C3 C4 C5 2.8(9) . . . . ?
C2 C3 C4 C13 179.7(6) . . . . ?
C3 C4 C5 C6 -3.1(9) . . . . ?
C3 C4 C13 C8 117.2(14) . . . . ?
C3 C4 C13 C10 -118.1(10) . . . . ?
C3 C4 C13 C12 -4.4(13) . . . . ?
C3 C4 C13 C7 64.3(12) . . . . ?
C3 C4 C13 C9 173.7(16) . . . . ?
C3 C4 C13 C11 -49.2(15) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C4 C5 C6 C14 176.3(5) . . . . ?
C5 C4 C13 C8 -66.0(15) . . . . ?
C5 C4 C13 C10 58.7(11) . . . . ?
C5 C4 C13 C12 172.4(11) . . . . ?
C5 C4 C13 C7 -118.9(12) . . . . ?
C5 C4 C13 C9 -9.5(18) . . . . ?
C5 C4 C13 C11 127.6(14) . . . . ?
C5 C6 C14 C15 57.2(7) . . . . ?
C6 C1 C2 C3 -3.8(8) . . . . ?
C6 C1 C2 C46 173.1(4) . . . 3_666 ?
C6 C14 C15 C16 108.1(6) . . . . ?
C6 C14 C15 C20 -73.1(7) . . . . ?
C13 C4 C5 C6 -179.9(6) . . . . ?
C14 C15 C16 O5 0.1(8) . . . . ?
C14 C15 C16 C17 178.5(5) . . . . ?
C14 C15 C20 C19 179.2(6) . . . . ?
C15 C16 C17 C18 2.4(8) . . . . ?
C15 C16 C17 C28 179.2(5) . . . . ?
C16 C15 C20 C19 -1.9(9) . . . . ?
C16 C17 C18 C19 -2.2(8) . . . . ?
C16 C17 C28 C29 -89.2(6) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C17 C18 C19 C21 179.4(6) . . . . ?
C17 C28 C29 C30 -85.3(6) . . . . ?
C17 C28 C29 C34 91.7(6) . . . . ?
C18 C17 C28 C29 87.7(6) . . . . ?
C18 C19 C20 C15 2.1(9) . . . . ?
C18 C19 C21 C22 114.8(13) . . . . ?
C18 C19 C21 C24 -127.8(12) . . . . ?
C18 C19 C21 C26 -4.1(14) . . . . ?
C18 C19 C21 C23 171.3(19) . . . . ?
C18 C19 C21 C25 -76.0(19) . . . . ?
C18 C19 C21 C27 42(2) . . . . ?
C20 C15 C16 O5 -178.8(5) . . . . ?
C20 C15 C16 C17 -0.4(8) . . . . ?
C20 C19 C21 C22 -65.9(14) . . . . ?
C20 C19 C21 C24 51.5(14) . . . . ?
C20 C19 C21 C26 175.2(11) . . . . ?
C20 C19 C21 C23 -9(2) . . . . ?
C20 C19 C21 C25 103.3(19) . . . . ?
C20 C19 C21 C27 -138.6(19) . . . . ?
C21 C19 C20 C15 -177.3(6) . . . . ?
C28 C17 C18 C19 -179.2(5) . . . . ?
C28 C29 C30 C31 178.4(5) . . . . ?
C28 C29 C34 O3 -0.6(7) . . . . ?
C28 C29 C34 C33 178.7(4) . . . . ?
C29 C30 C31 C32 1.9(8) . . . . ?
C29 C30 C31 C35 -177.0(5) . . . . ?
C30 C29 C34 O3 176.4(4) . . . . ?
C30 C29 C34 C33 -4.3(7) . . . . ?
C30 C31 C32 C33 -2.4(8) . . . . ?
C30 C31 C35 C36 127.1(9) . . . . ?
C30 C31 C35 C38 5.3(13) . . . . ?
C30 C31 C35 C40 -115.8(10) . . . . ?
C30 C31 C35 C37 49.0(15) . . . . ?
C30 C31 C35 C39 -68.7(15) . . . . ?
C30 C31 C35 C41 175.1(16) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C31 C32 C33 C42 178.5(5) . . . . ?
C32 C31 C35 C36 -51.8(10) . . . . ?
C32 C31 C35 C38 -173.5(11) . . . . ?
C32 C31 C35 C40 65.4(10) . . . . ?
C32 C31 C35 C37 -129.8(15) . . . . ?
C32 C31 C35 C39 112.5(14) . . . . ?
C32 C31 C35 C41 -3.7(17) . . . . ?
C32 C33 C34 O3 -176.8(4) . . . . ?
C32 C33 C34 C29 3.9(7) . . . . ?
C32 C33 C42 C43 -78.3(6) . . . . ?
C33 C42 C43 C44 125.0(5) . . . . ?
C33 C42 C43 C49 -55.9(6) . . . . ?
C34 C29 C30 C31 1.4(8) . . . . ?
C34 C33 C42 C43 100.6(5) . . . . ?
C35 C31 C32 C33 176.5(5) . . . . ?
C42 C33 C34 O3 4.3(7) . . . . ?
C42 C33 C34 C29 -175.0(4) . . . . ?
C42 C43 C44 O1 -0.9(7) . . . . ?
C42 C43 C44 C45 -178.5(4) . . . . ?
C42 C43 C49 C48 -179.3(4) . . . . ?
C43 C44 C45 C46 178.2(4) . . . . ?
C43 C44 C45 C47 -2.4(7) . . . . ?
C44 C43 C49 C48 -0.1(7) . . . . ?
C44 C45 C46 C2 82.9(6) . . . 3_666 ?
C44 C45 C47 C48 0.3(7) . . . . ?
C45 C47 C48 C49 1.8(8) . . . . ?
C45 C47 C48 C53 -179.6(5) . . . . ?
C46 C2 C3 C4 -176.3(5) 3_666 . . . ?
C46 C45 C47 C48 179.7(5) . . . . ?
C47 C45 C46 C2 -96.5(6) . . . 3_666 ?
C47 C48 C49 C43 -1.9(7) . . . . ?
C47 C48 C53 C54 -72.4(7) . . . . ?
C47 C48 C53 C55 44.3(7) . . . . ?
C47 C48 C53 C56 165.7(5) . . . . ?
C49 C43 C44 O1 179.9(4) . . . . ?
C49 C43 C44 C45 2.3(7) . . . . ?
C49 C48 C53 C54 106.2(7) . . . . ?
C49 C48 C53 C55 -137.1(6) . . . . ?
C49 C48 C53 C56 -15.7(8) . . . . ?
C53 C48 C49 C43 179.5(5) . . . . ?
C58 C59 C60 C61 -1.8(13) . . . . ?
C59 C58 C63 C62 -0.8(15) . . . . ?
C59 C60 C61 C62 1.3(10) . . . . ?
C59 C60 C61 C64 -175.5(7) . . . . ?
C60 C61 C62 C63 -0.5(11) . . . . ?
C60 C61 C64 O7 -177.4(5) . . . . ?
C60 C61 C64 O8 4.4(8) . . . . ?
C61 C62 C63 C58 0.2(13) . . . . ?
C62 C61 C64 O7 5.9(8) . . . . ?
C62 C61 C64 O8 -172.3(5) . . . . ?
C63 C58 C59 C60 1.6(16) . . . . ?
C64 C61 C62 C63 176.3(7) . . . . ?
C65 C66 C67 C68 176.8(6) . . . . ?
C65 C66 C71 C70 -178.1(6) . . . . ?
C66 C67 C68 C69 1.2(11) . . . . ?
C67 C66 C71 C70 -0.4(10) . . . . ?
C67 C68 C69 C70 -0.3(12) . . . . ?
C68 C69 C70 C71 -0.9(12) . . . . ?
C69 C70 C71 C66 1.3(11) . . . . ?
C71 C66 C67 C68 -0.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti4-4
_database_code_depnum_ccdc_archive 'CCDC 2019349'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Ti4-4               
; 
PROBLEM:    NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.2 Ratio
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure.
In particular the disordered tert-butyl groups are very dynamic.
;
# end Validation Reply Form
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H160 N4 O22 Ti4, 4(C3 H7 N O)'
_chemical_formula_sum            'C128 H188 N8 O26 Ti4'
_chemical_formula_weight         2446.45
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4277(6)
_cell_length_b                   14.6080(5)
_cell_length_c                   17.6599(7)
_cell_angle_alpha                82.875(3)
_cell_angle_beta                 72.447(4)
_cell_angle_gamma                75.012(4)
_cell_volume                     3423.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13428
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.8440
_cell_measurement_theta_min      2.1860
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  28.00   0.50   15.00    --    5.62 -73.00  71.00  186
  2  ω    -28.00  21.00   0.50   15.00    --    5.62 -37.00  90.00   98
  3  ω    -23.00  29.00   0.50   15.00    --   -6.01 -99.00  30.00  104
  4  ω    -19.00   6.00   0.50   15.00    --   -6.01 -19.00 -60.00   50
  5  ω    -16.00  40.00   0.50   15.00    --    5.62 -99.00-150.00  112
  6  ω    -15.00  25.00   0.50   15.00    --   -6.01 -99.00 -90.00   80
  7  ω    -54.00  22.00   0.50   15.00    --    5.62 -57.00 -60.00  152
  8  ω     18.00  57.00   0.50   15.00    --    5.62  73.00-159.00   78
  9  ω    -68.00 -42.00   0.50   15.00    --    5.62 -37.00  90.00   52
 10  ω    -64.00  12.00   0.50   15.00    --    5.62 -37.00   0.00  152
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398100000
_diffrn_orient_matrix_UB_12      0.0328152000
_diffrn_orient_matrix_UB_13      0.0242384000
_diffrn_orient_matrix_UB_21      -0.0312421000
_diffrn_orient_matrix_UB_22      -0.0025051000
_diffrn_orient_matrix_UB_23      -0.0235625000
_diffrn_orient_matrix_UB_31      -0.0158625000
_diffrn_orient_matrix_UB_32      -0.0380772000
_diffrn_orient_matrix_UB_33      0.0252256000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9012
_reflns_number_total             13423
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         13423
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C29-C30
 1.45 with sigma of 0.01
 C48-C42
 1.45 with sigma of 0.001
 C29-C30 \\sim C29-C31 \\sim C29-C32 \\sim C29-C33 \\sim C29-C34 \\sim C29-C35
 with sigma of 0.01
 C42-C43 \\sim C42-C44 \\sim C42-C45 \\sim C42-C46 \\sim C42-C47 \\sim C42-C48
 with sigma of 0.01
 C52-C53 \\sim C52A-C53A
 with sigma of 0.01
3. Rigid bond restraints
 C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C64, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C18, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C44, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C53A, C52A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C65 \\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N3 \\sim C60: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C48) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(2)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(2)
 Sof(H63C)=Sof(H63D)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C64A)=Sof(H64C)=
 Sof(H64D)=1-FVAR(3)
 Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=FVAR(3)
 Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=1-FVAR(4)
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C00T(H00A,H00B), C22(H22A,H22B), C11(H11A,H11B), C63(H63A,
 H63B), C63(H63C,H63D), C51(H51A,H51B), C51(H51C,H51D), C64(H64A,H64B),
 C64A(H64C,H64D), C52(H52A,H52B), C52A(H52C,H52D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C39(H39), C26(H26), C37(H37), C28(H28), C15(H15),
 C59(H59), C56(H56), C67(H67), C69(H69)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C58(H58A,H58B,H58C), C10(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C61(H61A,H61B,H61C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C21(H21A,
 H21B,H21C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C30(H30A,H30B,H30C), C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C),
 C65(H65A,H65B,H65C), C65(H65D,H65E,H65F), C55(H55A,H55B,H55C), C70(H70A,H70B,
 H70C), C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C53(H53A,H53B,H53C),
 C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.20444(4) 0.44853(3) 0.66140(3) 0.04429(16) Uani 1 1 d . . . . .
Ti2 Ti 0.38352(4) 0.37497(3) 0.75995(3) 0.04476(16) Uani 1 1 d . . . . .
O3 O 0.50742(14) 0.40216(13) 0.71437(11) 0.0479(5) Uani 1 1 d . . . . .
O8 O 0.32687(14) 0.41189(13) 0.68010(11) 0.0475(5) Uani 1 1 d . . . . .
O13 O 0.23187(15) 0.52397(13) 0.57065(11) 0.0483(5) Uani 1 1 d . . . . .
O12 O 0.14519(15) 0.54295(14) 0.72989(11) 0.0527(5) Uani 1 1 d . . . . .
O4 O 0.33347(15) 0.47348(16) 0.82394(12) 0.0558(5) Uani 1 1 d . . . . .
O11 O 0.06873(17) 0.44463(17) 0.63866(13) 0.0622(6) Uani 1 1 d . . . . .
O7 O 0.25737(18) 0.32169(17) 0.82703(13) 0.0664(6) Uani 1 1 d . . . . .
O10 O 0.15101(18) 0.35450(18) 0.75409(14) 0.0667(6) Uani 1 1 d . . . . .
O9 O 0.2467(2) 0.32495(16) 0.59587(14) 0.0679(6) Uani 1 1 d . . . . .
O6 O 0.4430(2) 0.23108(16) 0.72888(17) 0.0735(7) Uani 1 1 d . . . . .
O5 O 0.4446(2) 0.2699(2) 0.84294(16) 0.0786(7) Uani 1 1 d . . . . .
C41 C 0.55430(19) 0.47324(19) 0.70458(16) 0.0430(6) Uani 1 1 d . . . . .
C1 C 0.2318(2) 0.61122(19) 0.53417(15) 0.0420(6) Uani 1 1 d . . . . .
C6 C 0.1498(2) 0.6873(2) 0.55686(16) 0.0455(6) Uani 1 1 d . . . . .
C14 C 0.0977(2) 0.6552(2) 0.82978(16) 0.0478(7) Uani 1 1 d . . . . .
C2 C 0.3155(2) 0.62366(19) 0.47114(15) 0.0431(6) Uani 1 1 d . . . . .
C40 C 0.5998(2) 0.50446(19) 0.62711(16) 0.0444(6) Uani 1 1 d . . . . .
C13 C 0.1007(2) 0.6328(2) 0.75425(16) 0.0459(6) Uani 1 1 d . . . . .
N3 N -0.0730(3) 0.4020(3) 0.6527(2) 0.0883(9) Uani 1 1 d . U . . .
C23 C 0.2299(2) 0.5974(2) 0.90505(16) 0.0502(7) Uani 1 1 d . . . . .
C3 C 0.3145(2) 0.7130(2) 0.43315(17) 0.0521(7) Uani 1 1 d . . . . .
H3 H 0.371306 0.721596 0.391075 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0576(2) 0.7001(2) 0.70400(17) 0.0492(7) Uani 1 1 d . . . . .
C24 C 0.3243(2) 0.5414(2) 0.87240(15) 0.0461(6) Uani 1 1 d . . . . .
C36 C 0.5580(2) 0.5165(2) 0.76979(17) 0.0493(7) Uani 1 1 d . . . . .
C49 C 0.5961(2) 0.45874(19) 0.55592(15) 0.0445(6) Uani 1 1 d . . . . .
H49A H 0.533760 0.436085 0.569770 0.053 Uiso 1 1 calc R U . . .
H49B H 0.594374 0.507013 0.511448 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4088(2) 0.5524(2) 0.88931(16) 0.0486(7) Uani 1 1 d . . . . .
C00T C 0.5096(2) 0.4872(2) 0.85516(16) 0.0514(7) Uani 1 1 d . . . . .
H00A H 0.501382 0.421641 0.857347 0.062 Uiso 1 1 calc R U . . .
H00B H 0.554114 0.487644 0.888106 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1382(2) 0.5823(2) 0.88815(17) 0.0525(7) Uani 1 1 d . . . . .
H22A H 0.084711 0.582994 0.938939 0.063 Uiso 1 1 calc R U . . .
H22B H 0.154747 0.518570 0.866999 0.063 Uiso 1 1 calc R U . . .
C11 C 0.0574(2) 0.6763(2) 0.62332(17) 0.0506(7) Uani 1 1 d . . . . .
H11A H -0.002145 0.717859 0.609909 0.061 Uiso 1 1 calc R U . . .
H11B H 0.051110 0.609970 0.626324 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2336(2) 0.7903(2) 0.45430(18) 0.0560(8) Uani 1 1 d . . . . .
C5 C 0.1527(2) 0.7750(2) 0.51672(18) 0.0529(7) Uani 1 1 d . . . . .
H5 H 0.096786 0.826757 0.532741 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0142(2) 0.7910(2) 0.72982(19) 0.0596(8) Uani 1 1 d . . . . .
H17 H -0.014637 0.837333 0.695516 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6480(2) 0.5776(2) 0.61667(18) 0.0564(8) Uani 1 1 d . . . . .
H39 H 0.679282 0.597990 0.564095 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3979(3) 0.6245(2) 0.93821(18) 0.0575(8) Uani 1 1 d . . . . .
H26 H 0.455261 0.632374 0.950173 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6072(3) 0.5893(3) 0.75599(19) 0.0650(9) Uani 1 1 d . . . . .
H37 H 0.610100 0.617841 0.800454 0.078 Uiso 1 1 calc R U . . .
C62 C 0.1768(3) 0.3184(2) 0.81548(19) 0.0589(8) Uani 1 1 d . . . . .
C28 C 0.2233(3) 0.6686(2) 0.95411(19) 0.0626(9) Uani 1 1 d . . . . .
H28 H 0.159220 0.707276 0.977583 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0109(3) 0.8179(2) 0.8036(2) 0.0651(9) Uani 1 1 d . . . . .
C15 C 0.0522(2) 0.7477(2) 0.85245(19) 0.0612(8) Uani 1 1 d . . . . .
H15 H 0.049223 0.763660 0.903812 0.073 Uiso 1 1 calc R U . . .
C50 C 0.4611(3) 0.2068(3) 0.7955(3) 0.0791(11) Uani 1 1 d . . . . .
C27 C 0.3058(3) 0.6856(2) 0.9701(2) 0.0649(9) Uani 1 1 d . . . . .
N2 N 0.3115(3) 0.1681(2) 0.5938(2) 0.0990(12) Uani 1 1 d . . . . .
C59 C -0.0063(3) 0.4213(3) 0.6797(2) 0.0635(8) Uani 1 1 d . . . . .
H59 H -0.017034 0.416826 0.735637 0.076 Uiso 1 1 calc R U . . .
C38 C 0.6524(3) 0.6226(3) 0.6803(2) 0.0696(10) Uani 1 1 d . . . . .
C7 C 0.2362(3) 0.8856(2) 0.4081(2) 0.0779(11) Uani 1 1 d . . . . .
C56 C 0.3144(3) 0.2561(3) 0.5983(2) 0.0740(10) Uani 1 1 d . . . . .
H56 H 0.374135 0.266877 0.603974 0.089 Uiso 1 1 calc R U . . .
C29 C 0.2953(3) 0.7665(3) 1.0213(3) 0.0899(14) Uani 1 1 d D . . . .
C18 C -0.0400(4) 0.9195(3) 0.8297(3) 0.0920(13) Uani 1 1 d . U . . .
C63 C 0.1060(3) 0.2707(4) 0.8772(3) 0.0977(14) Uani 1 1 d . U . . .
H63A H 0.040260 0.316004 0.893954 0.117 Uiso 0.719(11) 1 calc R U P A 1
H63B H 0.131458 0.251729 0.924354 0.117 Uiso 0.719(11) 1 calc R U P A 1
H63C H 0.080355 0.306491 0.926240 0.117 Uiso 0.281(11) 1 calc R U P A 2
H63D H 0.048377 0.270405 0.857884 0.117 Uiso 0.281(11) 1 calc R U P A 2
C9 C 0.2439(4) 0.8739(3) 0.3214(3) 0.1105(17) Uani 1 1 d . . . . .
H9A H 0.301188 0.821877 0.300010 0.166 Uiso 1 1 calc R U . . .
H9B H 0.253071 0.932853 0.290159 0.166 Uiso 1 1 calc R U . . .
H9C H 0.182514 0.859432 0.318376 0.166 Uiso 1 1 calc R U . . .
C58 C 0.2202(5) 0.1449(4) 0.5889(4) 0.127(2) Uani 1 1 d . . . . .
H58A H 0.166535 0.202754 0.593718 0.190 Uiso 1 1 calc R U . . .
H58B H 0.200012 0.098776 0.632038 0.190 Uiso 1 1 calc R U . . .
H58C H 0.233245 0.117800 0.537583 0.190 Uiso 1 1 calc R U . . .
C42 C 0.7042(4) 0.7051(4) 0.6675(3) 0.1096(18) Uani 1 1 d D U . . .
C10 C 0.3291(4) 0.9163(3) 0.4105(3) 0.1057(16) Uani 1 1 d . . . . .
H10A H 0.328852 0.917411 0.465962 0.159 Uiso 1 1 calc R U . . .
H10B H 0.328401 0.979848 0.384875 0.159 Uiso 1 1 calc R U . . .
H10C H 0.389360 0.871333 0.382339 0.159 Uiso 1 1 calc R U . . .
C20 C -0.0146(6) 0.9411(4) 0.9020(4) 0.139(3) Uani 1 1 d . . . . .
H20A H -0.043281 0.902365 0.948180 0.208 Uiso 1 1 calc R U . . .
H20B H -0.042231 1.008464 0.912666 0.208 Uiso 1 1 calc R U . . .
H20C H 0.058230 0.926458 0.891759 0.208 Uiso 1 1 calc R U . . .
C61 C -0.1637(4) 0.3755(5) 0.7041(4) 0.133(2) Uani 1 1 d . . . . .
H61A H -0.165831 0.313335 0.690276 0.199 Uiso 1 1 calc R U . . .
H61B H -0.222559 0.423028 0.696648 0.199 Uiso 1 1 calc R U . . .
H61C H -0.163282 0.372551 0.759733 0.199 Uiso 1 1 calc R U . . .
C19 C -0.1542(4) 0.9320(4) 0.8455(4) 0.141(2) Uani 1 1 d . . . . .
H19A H -0.167990 0.919354 0.797265 0.211 Uiso 1 1 calc R U . . .
H19B H -0.188720 0.997142 0.860397 0.211 Uiso 1 1 calc R U . . .
H19C H -0.177939 0.887490 0.888852 0.211 Uiso 1 1 calc R U . . .
C8 C 0.1427(4) 0.9630(3) 0.4431(4) 0.139(3) Uani 1 1 d . . . . .
H8A H 0.082759 0.943001 0.443514 0.208 Uiso 1 1 calc R U . . .
H8B H 0.145741 1.022221 0.410637 0.208 Uiso 1 1 calc R U . . .
H8C H 0.139993 0.973255 0.497653 0.208 Uiso 1 1 calc R U . . .
C51 C 0.5008(5) 0.1047(4) 0.8158(5) 0.148(3) Uani 1 1 d . . . . .
H51A H 0.473361 0.067500 0.788277 0.178 Uiso 0.707(16) 1 calc R U P B 1
H51B H 0.573899 0.090794 0.790730 0.178 Uiso 0.707(16) 1 calc R U P B 1
H51C H 0.571324 0.090279 0.782948 0.178 Uiso 0.293(16) 1 calc R U P B 2
H51D H 0.503181 0.103472 0.871325 0.178 Uiso 0.293(16) 1 calc R U P B 2
C21 C -0.0034(5) 0.9926(3) 0.7607(4) 0.131(2) Uani 1 1 d . U . . .
H21A H 0.068792 0.985171 0.749996 0.196 Uiso 1 1 calc R U . . .
H21B H -0.038274 1.057330 0.776633 0.196 Uiso 1 1 calc R U . . .
H21C H -0.017985 0.980856 0.712502 0.196 Uiso 1 1 calc R U . . .
C57 C 0.3990(5) 0.0902(4) 0.5924(5) 0.161(3) Uani 1 1 d . . . . .
H57A H 0.458340 0.115814 0.581810 0.241 Uiso 1 1 calc R U . . .
H57B H 0.408430 0.047687 0.550531 0.241 Uiso 1 1 calc R U . . .
H57C H 0.388881 0.054765 0.643995 0.241 Uiso 1 1 calc R U . . .
C60 C -0.0604(4) 0.4033(4) 0.5704(3) 0.1069(11) Uani 1 1 d . U . . .
H60A H -0.090280 0.466986 0.551892 0.160 Uiso 1 1 calc R U . . .
H60B H -0.093218 0.357383 0.559694 0.160 Uiso 1 1 calc R U . . .
H60C H 0.011093 0.386508 0.542421 0.160 Uiso 1 1 calc R U . . .
C31 C 0.2550(9) 0.8593(4) 0.9794(5) 0.106(3) Uani 0.620(11) 1 d D U P C 1
H31A H 0.291914 0.858946 0.922844 0.159 Uiso 0.620(11) 1 calc R U P C 1
H31B H 0.263322 0.912664 1.003314 0.159 Uiso 0.620(11) 1 calc R U P C 1
H31C H 0.183905 0.865962 0.985166 0.159 Uiso 0.620(11) 1 calc R U P C 1
C33 C 0.2362(13) 0.7501(10) 1.1054(5) 0.158(6) Uani 0.620(11) 1 d D U P C 1
H33A H 0.165893 0.758048 1.107634 0.237 Uiso 0.620(11) 1 calc R U P C 1
H33B H 0.241679 0.795867 1.138993 0.237 Uiso 0.620(11) 1 calc R U P C 1
H33C H 0.262448 0.685494 1.124505 0.237 Uiso 0.620(11) 1 calc R U P C 1
C35 C 0.3987(6) 0.7792(7) 1.0209(8) 0.139(5) Uani 0.620(11) 1 d D . P C 1
H35A H 0.432615 0.723427 1.047456 0.208 Uiso 0.620(11) 1 calc R U P C 1
H35B H 0.389731 0.835962 1.049149 0.208 Uiso 0.620(11) 1 calc R U P C 1
H35C H 0.439295 0.786301 0.965902 0.208 Uiso 0.620(11) 1 calc R U P C 1
C32 C 0.1863(8) 0.7926(11) 1.0766(8) 0.116(6) Uani 0.380(11) 1 d D . P C 2
H32A H 0.143212 0.835621 1.047367 0.173 Uiso 0.380(11) 1 calc R U P C 2
H32B H 0.185415 0.823736 1.122959 0.173 Uiso 0.380(11) 1 calc R U P C 2
H32C H 0.161828 0.734656 1.094320 0.173 Uiso 0.380(11) 1 calc R U P C 2
C34 C 0.3382(11) 0.7274(9) 1.0919(7) 0.094(5) Uani 0.380(11) 1 d D . P C 2
H34A H 0.305054 0.678002 1.121880 0.141 Uiso 0.380(11) 1 calc R U P C 2
H34B H 0.326534 0.778937 1.126729 0.141 Uiso 0.380(11) 1 calc R U P C 2
H34C H 0.410159 0.700384 1.072045 0.141 Uiso 0.380(11) 1 calc R U P C 2
C30 C 0.343(2) 0.8418(13) 0.9731(10) 0.152(8) Uani 0.380(11) 1 d D U P C 2
H30A H 0.413834 0.814267 0.947991 0.229 Uiso 0.380(11) 1 calc R U P C 2
H30B H 0.337102 0.891785 1.007622 0.229 Uiso 0.380(11) 1 calc R U P C 2
H30C H 0.309544 0.868776 0.931891 0.229 Uiso 0.380(11) 1 calc R U P C 2
C47 C 0.8008(7) 0.6823(9) 0.6001(6) 0.107(4) Uani 0.612(12) 1 d D . P D 1
H47A H 0.828369 0.738774 0.584781 0.161 Uiso 0.612(12) 1 calc R U P D 1
H47B H 0.786845 0.662965 0.554285 0.161 Uiso 0.612(12) 1 calc R U P D 1
H47C H 0.849318 0.630633 0.617996 0.161 Uiso 0.612(12) 1 calc R U P D 1
C45 C 0.7031(18) 0.7444(13) 0.7427(7) 0.196(8) Uani 0.612(12) 1 d D U P D 1
H45A H 0.758512 0.705839 0.762160 0.294 Uiso 0.612(12) 1 calc R U P D 1
H45B H 0.639578 0.742964 0.783080 0.294 Uiso 0.612(12) 1 calc R U P D 1
H45C H 0.710347 0.809992 0.731782 0.294 Uiso 0.612(12) 1 calc R U P D 1
C43 C 0.6368(7) 0.7875(5) 0.6317(6) 0.134(5) Uani 0.612(12) 1 d D . P D 1
H43A H 0.664850 0.843669 0.622258 0.201 Uiso 0.612(12) 1 calc R U P D 1
H43B H 0.569597 0.802040 0.668807 0.201 Uiso 0.612(12) 1 calc R U P D 1
H43C H 0.633225 0.769356 0.581266 0.201 Uiso 0.612(12) 1 calc R U P D 1
C44 C 0.6338(13) 0.7887(9) 0.7144(13) 0.138(7) Uani 0.388(12) 1 d D U P D 2
H44A H 0.666985 0.841351 0.705681 0.207 Uiso 0.388(12) 1 calc R U P D 2
H44B H 0.615954 0.769691 0.771202 0.207 Uiso 0.388(12) 1 calc R U P D 2
H44C H 0.573130 0.808993 0.696716 0.207 Uiso 0.388(12) 1 calc R U P D 2
C48 C 0.7682(16) 0.7236(16) 0.5891(7) 0.132(8) Uani 0.388(12) 1 d D U P D 2
H48A H 0.824031 0.746285 0.594462 0.198 Uiso 0.388(12) 1 calc R U P D 2
H48B H 0.729485 0.771999 0.559715 0.198 Uiso 0.388(12) 1 calc R U P D 2
H48C H 0.794176 0.665005 0.560210 0.198 Uiso 0.388(12) 1 calc R U P D 2
C46 C 0.7710(11) 0.6872(12) 0.7245(7) 0.104(5) Uani 0.388(12) 1 d D U P D 2
H46A H 0.814793 0.623364 0.717989 0.156 Uiso 0.388(12) 1 calc R U P D 2
H46B H 0.728615 0.692697 0.779583 0.156 Uiso 0.388(12) 1 calc R U P D 2
H46C H 0.811750 0.734254 0.712150 0.156 Uiso 0.388(12) 1 calc R U P D 2
C64 C 0.0928(7) 0.1847(7) 0.8471(6) 0.134(3) Uani 0.719(11) 1 d . U P A 1
H64A H 0.070635 0.202116 0.798333 0.161 Uiso 0.719(11) 1 calc R U P . .
H64B H 0.041571 0.157575 0.887744 0.161 Uiso 0.719(11) 1 calc R U P . .
C65 C 0.1919(7) 0.1131(6) 0.8294(6) 0.179(3) Uani 1 1 d . U . . .
H65A H 0.246076 0.145787 0.819690 0.269 Uiso 0.719(11) 1 calc R U P A 1
H65B H 0.200470 0.079581 0.782095 0.269 Uiso 0.719(11) 1 calc R U P A 1
H65C H 0.193499 0.067422 0.874824 0.269 Uiso 0.719(11) 1 calc R U P A 1
H65D H 0.236126 0.142635 0.785215 0.269 Uiso 0.281(11) 1 calc R U P A 2
H65E H 0.135180 0.105768 0.813004 0.269 Uiso 0.281(11) 1 calc R U P A 2
H65F H 0.229007 0.050667 0.844228 0.269 Uiso 0.281(11) 1 calc R U P A 2
N4 N 0.3351(4) 0.7680(3) 0.6825(3) 0.1039(13) Uani 1 1 d . . . . .
N1 N 0.7796(3) 0.5911(4) 0.9319(2) 0.1026(12) Uani 1 1 d . . . . .
C55 C 0.3525(4) 0.6691(3) 0.6748(3) 0.0973(14) Uani 1 1 d . . . . .
H55A H 0.418996 0.637501 0.680507 0.146 Uiso 1 1 calc R U . . .
H55B H 0.348961 0.657671 0.622317 0.146 Uiso 1 1 calc R U . . .
H55C H 0.301706 0.643643 0.716185 0.146 Uiso 1 1 calc R U . . .
C67 C 0.7835(6) 0.5050(6) 0.9067(4) 0.143(2) Uani 1 1 d . . . . .
H67 H 0.724382 0.482546 0.917537 0.171 Uiso 1 1 calc R U . . .
C70 C 0.6861(6) 0.6392(5) 0.9734(4) 0.171(3) Uani 1 1 d . . . . .
H70A H 0.672230 0.704461 0.950986 0.257 Uiso 1 1 calc R U . . .
H70B H 0.683501 0.640189 1.029425 0.257 Uiso 1 1 calc R U . . .
H70C H 0.635848 0.607359 0.969433 0.257 Uiso 1 1 calc R U . . .
C68 C 0.3300(8) 0.7990(7) 0.7593(5) 0.204(4) Uani 1 1 d . . . . .
H68A H 0.274962 0.779082 0.800418 0.307 Uiso 1 1 calc R U . . .
H68B H 0.318346 0.868255 0.756999 0.307 Uiso 1 1 calc R U . . .
H68C H 0.393103 0.770374 0.772165 0.307 Uiso 1 1 calc R U . . .
C69 C 0.2966(8) 0.8323(7) 0.6395(6) 0.181(3) Uani 1 1 d . U . . .
H69 H 0.282825 0.809535 0.596856 0.217 Uiso 1 1 calc R U . . .
O1 O 0.8667(5) 0.4557(5) 0.8689(3) 0.210(3) Uani 1 1 d . . . . .
O2 O 0.2734(8) 0.9193(4) 0.6422(6) 0.299(5) Uani 1 1 d . . . . .
C71 C 0.8611(8) 0.6312(8) 0.9141(7) 0.256(6) Uani 1 1 d . . . . .
H71A H 0.869875 0.647022 0.963460 0.384 Uiso 1 1 calc R U . . .
H71B H 0.849879 0.688964 0.880209 0.384 Uiso 1 1 calc R U . . .
H71C H 0.921248 0.585923 0.886120 0.384 Uiso 1 1 calc R U . . .
C64A C 0.156(2) 0.1714(19) 0.896(2) 0.157(6) Uani 0.281(11) 1 d . U P A 2
H64C H 0.213137 0.172499 0.915407 0.188 Uiso 0.281(11) 1 calc R U P A 2
H64D H 0.108414 0.143000 0.938652 0.188 Uiso 0.281(11) 1 calc R U P A 2
C52 C 0.4874(11) 0.0696(7) 0.8882(8) 0.181(6) Uani 0.707(16) 1 d D U P B 1
H52A H 0.415001 0.073517 0.911762 0.217 Uiso 0.707(16) 1 calc R U P B 1
H52B H 0.506668 0.110632 0.918584 0.217 Uiso 0.707(16) 1 calc R U P B 1
C53 C 0.5460(16) -0.0372(8) 0.9013(13) 0.259(11) Uani 0.707(16) 1 d D . P B 1
H53A H 0.600841 -0.056144 0.853394 0.388 Uiso 0.707(16) 1 calc R U P B 1
H53B H 0.499933 -0.079196 0.911933 0.388 Uiso 0.707(16) 1 calc R U P B 1
H53C H 0.573062 -0.041699 0.946638 0.388 Uiso 0.707(16) 1 calc R U P B 1
C52A C 0.473(2) 0.0388(19) 0.8131(18) 0.157(11) Uani 0.293(16) 1 d D U P B 2
H52C H 0.479592 0.029869 0.756813 0.189 Uiso 0.293(16) 1 calc R U P B 2
H52D H 0.400480 0.050922 0.841780 0.189 Uiso 0.293(16) 1 calc R U P B 2
C53A C 0.528(3) -0.057(2) 0.850(3) 0.188(13) Uani 0.293(16) 1 d D U P B 2
H53D H 0.587665 -0.047576 0.860581 0.282 Uiso 0.293(16) 1 calc R U P B 2
H53E H 0.548788 -0.107271 0.811474 0.282 Uiso 0.293(16) 1 calc R U P B 2
H53F H 0.483067 -0.076647 0.899099 0.282 Uiso 0.293(16) 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 O8 1.826(2) . ?
Ti1 O13 1.8287(19) . ?
Ti1 O12 1.810(2) . ?
Ti1 O11 2.130(2) . ?
Ti1 O10 2.095(2) . ?
Ti1 O9 2.120(2) . ?
Ti2 O3 1.8496(19) . ?
Ti2 O8 1.796(2) . ?
Ti2 O4 1.801(2) . ?
Ti2 O7 2.127(2) . ?
Ti2 O6 2.127(2) . ?
Ti2 O5 2.192(2) . ?
Ti2 C50 2.510(4) . ?
O3 C41 1.347(3) . ?
O13 C1 1.355(3) . ?
O12 C13 1.363(3) . ?
O4 C24 1.345(3) . ?
O11 C59 1.212(4) . ?
O7 C62 1.252(4) . ?
O10 C62 1.262(4) . ?
O9 C56 1.214(4) . ?
O6 C50 1.269(5) . ?
O5 C50 1.251(5) . ?
C41 C40 1.403(4) . ?
C41 C36 1.401(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.408(4) . ?
C6 C11 1.516(4) . ?
C6 C5 1.389(4) . ?
C14 C13 1.398(4) . ?
C14 C22 1.519(4) . ?
C14 C15 1.391(4) . ?
C2 C3 1.390(4) . ?
C2 C49 1.511(4) 2_666 ?
C40 C49 1.515(4) . ?
C40 C39 1.385(4) . ?
C13 C12 1.393(4) . ?
N3 C59 1.298(5) . ?
N3 C61 1.463(6) . ?
N3 C60 1.407(5) . ?
C23 C24 1.387(4) . ?
C23 C22 1.515(4) . ?
C23 C28 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C12 C11 1.509(4) . ?
C12 C17 1.383(4) . ?
C24 C25 1.390(4) . ?
C36 C00T 1.517(4) . ?
C36 C37 1.384(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C25 C00T 1.510(4) . ?
C25 C26 1.393(4) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4 C5 1.387(4) . ?
C4 C7 1.527(4) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.395(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C62 C63 1.492(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(5) . ?
C16 C15 1.388(5) . ?
C16 C18 1.535(5) . ?
C15 H15 0.9500 . ?
C50 C51 1.494(6) . ?
C27 C29 1.526(5) . ?
N2 C56 1.311(5) . ?
N2 C58 1.471(7) . ?
N2 C57 1.461(6) . ?
C59 H59 0.9500 . ?
C38 C42 1.536(5) . ?
C7 C9 1.529(7) . ?
C7 C10 1.534(7) . ?
C7 C8 1.538(6) . ?
C56 H56 0.9500 . ?
C29 C31 1.525(6) . ?
C29 C33 1.498(7) . ?
C29 C35 1.548(7) . ?
C29 C32 1.558(8) . ?
C29 C34 1.539(7) . ?
C29 C30 1.487(6) . ?
C18 C20 1.519(6) . ?
C18 C19 1.550(8) . ?
C18 C21 1.577(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 C64 1.498(10) . ?
C63 C64A 1.49(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C42 C47 1.525(7) . ?
C42 C45 1.505(7) . ?
C42 C43 1.540(7) . ?
C42 C44 1.521(8) . ?
C42 C48 1.4512(10) . ?
C42 C46 1.550(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.295(12) . ?
C51 C52A 1.15(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.507(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 H65D 0.9800 . ?
C65 H65E 0.9800 . ?
C65 H65F 0.9800 . ?
C65 C64A 1.42(3) . ?
N4 C55 1.418(6) . ?
N4 C68 1.457(8) . ?
N4 C69 1.255(9) . ?
N1 C67 1.368(9) . ?
N1 C70 1.376(7) . ?
N1 C71 1.382(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C67 H67 0.9500 . ?
C67 O1 1.263(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 O2 1.231(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.596(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.594(15) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 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
O8 Ti1 O13 100.95(9) . . ?
O8 Ti1 O11 162.07(9) . . ?
O8 Ti1 O10 89.65(9) . . ?
O8 Ti1 O9 87.05(10) . . ?
O13 Ti1 O11 88.57(9) . . ?
O13 Ti1 O10 167.30(10) . . ?
O13 Ti1 O9 92.02(9) . . ?
O12 Ti1 O8 99.84(9) . . ?
O12 Ti1 O13 97.12(9) . . ?
O12 Ti1 O11 93.93(10) . . ?
O12 Ti1 O10 87.82(10) . . ?
O12 Ti1 O9 167.25(10) . . ?
O10 Ti1 O11 79.40(9) . . ?
O10 Ti1 O9 81.46(10) . . ?
O9 Ti1 O11 77.38(10) . . ?
O3 Ti2 O7 167.84(9) . . ?
O3 Ti2 O6 90.94(9) . . ?
O3 Ti2 O5 90.43(10) . . ?
O3 Ti2 C50 91.94(11) . . ?
O8 Ti2 O3 100.96(9) . . ?
O8 Ti2 O4 103.95(10) . . ?
O8 Ti2 O7 89.92(9) . . ?
O8 Ti2 O6 95.94(10) . . ?
O8 Ti2 O5 153.99(11) . . ?
O8 Ti2 C50 125.35(14) . . ?
O4 Ti2 O3 95.88(9) . . ?
O4 Ti2 O7 86.63(10) . . ?
O4 Ti2 O6 157.28(11) . . ?
O4 Ti2 O5 97.96(11) . . ?
O4 Ti2 C50 127.42(14) . . ?
O7 Ti2 O5 77.43(10) . . ?
O7 Ti2 C50 77.21(11) . . ?
O6 Ti2 O7 82.47(10) . . ?
O6 Ti2 O5 60.24(11) . . ?
O6 Ti2 C50 30.37(13) . . ?
O5 Ti2 C50 29.91(13) . . ?
C41 O3 Ti2 141.17(17) . . ?
Ti2 O8 Ti1 141.18(11) . . ?
C1 O13 Ti1 150.15(17) . . ?
C13 O12 Ti1 157.89(19) . . ?
C24 O4 Ti2 163.0(2) . . ?
C59 O11 Ti1 132.7(2) . . ?
C62 O7 Ti2 134.8(2) . . ?
C62 O10 Ti1 133.6(2) . . ?
C56 O9 Ti1 127.0(2) . . ?
C50 O6 Ti2 91.7(3) . . ?
C50 O5 Ti2 89.3(2) . . ?
O3 C41 C40 118.8(2) . . ?
O3 C41 C36 121.4(2) . . ?
C36 C41 C40 119.7(3) . . ?
O13 C1 C6 121.0(2) . . ?
O13 C1 C2 118.9(2) . . ?
C6 C1 C2 120.1(3) . . ?
C1 C6 C11 121.7(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C11 119.4(3) . . ?
C13 C14 C22 122.8(3) . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C22 119.5(3) . . ?
C1 C2 C49 120.8(2) . 2_666 ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C49 120.5(2) . 2_666 ?
C41 C40 C49 120.4(2) . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 C49 120.5(2) . . ?
O12 C13 C14 119.3(3) . . ?
O12 C13 C12 119.4(3) . . ?
C12 C13 C14 121.3(3) . . ?
C59 N3 C61 123.3(4) . . ?
C59 N3 C60 120.9(4) . . ?
C60 N3 C61 115.8(4) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 C28 117.0(3) . . ?
C28 C23 C22 121.6(3) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C13 C12 C11 122.0(3) . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 C11 119.9(3) . . ?
O4 C24 C23 118.5(3) . . ?
O4 C24 C25 119.4(3) . . ?
C23 C24 C25 122.1(3) . . ?
C41 C36 C00T 122.7(3) . . ?
C37 C36 C41 118.8(3) . . ?
C37 C36 C00T 118.5(3) . . ?
C2 C49 C40 112.7(2) 2_666 . ?
C2 C49 H49A 109.0 2_666 . ?
C2 C49 H49B 109.0 2_666 . ?
C40 C49 H49A 109.0 . . ?
C40 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C24 C25 C00T 120.4(3) . . ?
C24 C25 C26 118.4(3) . . ?
C26 C25 C00T 121.2(3) . . ?
C36 C00T H00A 109.2 . . ?
C36 C00T H00B 109.2 . . ?
C25 C00T C36 112.2(2) . . ?
C25 C00T H00A 109.2 . . ?
C25 C00T H00B 109.2 . . ?
H00A C00T H00B 107.9 . . ?
C14 C22 H22A 108.6 . . ?
C14 C22 H22B 108.6 . . ?
C23 C22 C14 114.8(3) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C6 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C12 C11 C6 114.4(2) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C3 C4 C7 119.8(3) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C7 123.4(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.5 . . ?
C12 C17 H17 118.4 . . ?
C12 C17 C16 123.1(3) . . ?
C16 C17 H17 118.4 . . ?
C40 C39 H39 118.7 . . ?
C40 C39 C38 122.6(3) . . ?
C38 C39 H39 118.7 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C36 C37 H37 118.4 . . ?
C36 C37 C38 123.1(3) . . ?
C38 C37 H37 118.4 . . ?
O7 C62 O10 123.5(3) . . ?
O7 C62 C63 119.2(3) . . ?
O10 C62 C63 117.3(3) . . ?
C23 C28 H28 118.3 . . ?
C27 C28 C23 123.3(3) . . ?
C27 C28 H28 118.3 . . ?
C17 C16 C18 120.8(3) . . ?
C15 C16 C17 116.6(3) . . ?
C15 C16 C18 122.5(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.1(3) . . ?
C16 C15 H15 118.4 . . ?
O6 C50 Ti2 57.91(19) . . ?
O6 C50 C51 119.9(5) . . ?
O5 C50 Ti2 60.8(2) . . ?
O5 C50 O6 118.6(4) . . ?
O5 C50 C51 121.5(5) . . ?
C51 C50 Ti2 175.7(5) . . ?
C26 C27 C29 121.8(3) . . ?
C28 C27 C26 116.9(3) . . ?
C28 C27 C29 121.4(3) . . ?
C56 N2 C58 120.9(4) . . ?
C56 N2 C57 121.1(5) . . ?
C57 N2 C58 118.0(5) . . ?
O11 C59 N3 124.8(3) . . ?
O11 C59 H59 117.6 . . ?
N3 C59 H59 117.6 . . ?
C39 C38 C42 121.8(3) . . ?
C37 C38 C39 116.6(3) . . ?
C37 C38 C42 121.5(3) . . ?
C4 C7 C9 109.1(3) . . ?
C4 C7 C10 108.9(3) . . ?
C4 C7 C8 111.9(3) . . ?
C9 C7 C10 108.5(4) . . ?
C9 C7 C8 109.5(4) . . ?
C10 C7 C8 108.9(4) . . ?
O9 C56 N2 125.0(4) . . ?
O9 C56 H56 117.5 . . ?
N2 C56 H56 117.5 . . ?
C27 C29 C35 111.4(4) . . ?
C27 C29 C32 109.3(6) . . ?
C27 C29 C34 109.9(5) . . ?
C31 C29 C27 107.8(4) . . ?
C31 C29 C35 101.4(7) . . ?
C33 C29 C27 111.2(6) . . ?
C33 C29 C31 115.7(8) . . ?
C33 C29 C35 109.0(8) . . ?
C34 C29 C32 92.3(8) . . ?
C30 C29 C27 111.2(8) . . ?
C30 C29 C32 120.5(12) . . ?
C30 C29 C34 112.1(12) . . ?
C16 C18 C19 107.5(4) . . ?
C16 C18 C21 109.7(4) . . ?
C20 C18 C16 112.4(3) . . ?
C20 C18 C19 111.7(5) . . ?
C20 C18 C21 106.7(5) . . ?
C19 C18 C21 108.8(4) . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C62 C63 H63C 109.5 . . ?
C62 C63 H63D 109.5 . . ?
C62 C63 C64 111.9(5) . . ?
H63A C63 H63B 107.9 . . ?
H63C C63 H63D 108.1 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C64A C63 C62 110.9(11) . . ?
C64A C63 H63C 109.5 . . ?
C64A C63 H63D 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C58 H58A 109.5 . . ?
N2 C58 H58B 109.5 . . ?
N2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C38 C42 C43 104.5(5) . . ?
C38 C42 C46 108.3(6) . . ?
C47 C42 C38 108.7(5) . . ?
C47 C42 C43 103.7(6) . . ?
C45 C42 C38 114.7(6) . . ?
C45 C42 C47 120.4(10) . . ?
C45 C42 C43 102.8(10) . . ?
C44 C42 C38 109.8(7) . . ?
C44 C42 C46 90.7(11) . . ?
C48 C42 C38 119.0(10) . . ?
C48 C42 C44 118.7(12) . . ?
C48 C42 C46 105.9(12) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C50 C51 H51A 106.6 . . ?
C50 C51 H51B 106.6 . . ?
C50 C51 H51C 104.6 . . ?
C50 C51 H51D 104.6 . . ?
H51A C51 H51B 106.5 . . ?
H51C C51 H51D 105.7 . . ?
C52 C51 C50 123.0(8) . . ?
C52 C51 H51A 106.6 . . ?
C52 C51 H51B 106.6 . . ?
C52A C51 C50 130.6(16) . . ?
C52A C51 H51C 104.6 . . ?
C52A C51 H51D 104.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C57 H57A 109.5 . . ?
N2 C57 H57B 109.5 . . ?
N2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C60 H60A 109.5 . . ?
N3 C60 H60B 109.5 . . ?
N3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
C63 C64 C65 108.1(7) . . ?
H64A C64 H64B 108.4 . . ?
C65 C64 H64A 110.1 . . ?
C65 C64 H64B 110.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H65D C65 H65E 109.5 . . ?
H65D C65 H65F 109.5 . . ?
H65E C65 H65F 109.5 . . ?
C64A C65 H65D 109.5 . . ?
C64A C65 H65E 109.5 . . ?
C64A C65 H65F 109.5 . . ?
C55 N4 C68 117.2(5) . . ?
C69 N4 C55 125.7(6) . . ?
C69 N4 C68 114.0(7) . . ?
C67 N1 C70 115.0(6) . . ?
C67 N1 C71 123.8(7) . . ?
C70 N1 C71 121.1(8) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C67 H67 120.5 . . ?
O1 C67 N1 119.1(8) . . ?
O1 C67 H67 120.5 . . ?
N1 C70 H70A 109.5 . . ?
N1 C70 H70B 109.5 . . ?
N1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C68 H68A 109.5 . . ?
N4 C68 H68B 109.5 . . ?
N4 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C69 H69 114.0 . . ?
O2 C69 N4 131.9(9) . . ?
O2 C69 H69 114.0 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C63 C64A H64C 108.8 . . ?
C63 C64A H64D 108.8 . . ?
C65 C64A C63 114(2) . . ?
C65 C64A H64C 108.8 . . ?
C65 C64A H64D 108.8 . . ?
H64C C64A H64D 107.7 . . ?
C51 C52 H52A 108.0 . . ?
C51 C52 H52B 108.0 . . ?
C51 C52 C53 117.3(12) . . ?
H52A C52 H52B 107.2 . . ?
C53 C52 H52A 108.0 . . ?
C53 C52 H52B 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52A H52C 108.4 . . ?
C51 C52A H52D 108.4 . . ?
C51 C52A C53A 115(3) . . ?
H52C C52A H52D 107.5 . . ?
C53A C52A H52C 108.4 . . ?
C53A C52A H52D 108.4 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 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
Ti1 O13 C1 C6 -43.0(5) . . . . ?
Ti1 O13 C1 C2 138.6(3) . . . . ?
Ti1 O12 C13 C14 -160.7(4) . . . . ?
Ti1 O12 C13 C12 20.4(7) . . . . ?
Ti1 O11 C59 N3 -163.1(3) . . . . ?
Ti1 O10 C62 O7 -12.6(6) . . . . ?
Ti1 O10 C62 C63 166.8(3) . . . . ?
Ti1 O9 C56 N2 142.9(4) . . . . ?
Ti2 O3 C41 C40 -121.7(3) . . . . ?
Ti2 O3 C41 C36 58.0(4) . . . . ?
Ti2 O4 C24 C23 -175.7(5) . . . . ?
Ti2 O4 C24 C25 3.2(8) . . . . ?
Ti2 O7 C62 O10 -3.0(6) . . . . ?
Ti2 O7 C62 C63 177.7(3) . . . . ?
Ti2 O6 C50 O5 -4.0(4) . . . . ?
Ti2 O6 C50 C51 175.7(4) . . . . ?
Ti2 O5 C50 O6 3.8(4) . . . . ?
Ti2 O5 C50 C51 -175.9(4) . . . . ?
O3 Ti2 O8 Ti1 -158.34(17) . . . . ?
O3 Ti2 O4 C24 -34.7(7) . . . . ?
O3 C41 C40 C49 0.0(4) . . . . ?
O3 C41 C40 C39 179.9(3) . . . . ?
O3 C41 C36 C00T -0.4(4) . . . . ?
O3 C41 C36 C37 -179.9(3) . . . . ?
O8 Ti1 O13 C1 -97.3(4) . . . . ?
O8 Ti1 O12 C13 117.2(5) . . . . ?
O8 Ti2 O3 C41 88.2(3) . . . . ?
O8 Ti2 O4 C24 -137.6(7) . . . . ?
O13 Ti1 O8 Ti2 152.54(17) . . . . ?
O13 Ti1 O12 C13 14.7(5) . . . . ?
O13 C1 C6 C11 0.4(4) . . . . ?
O13 C1 C6 C5 -178.9(2) . . . . ?
O13 C1 C2 C3 179.1(2) . . . . ?
O13 C1 C2 C49 0.3(4) . . . 2_666 ?
O12 Ti1 O8 Ti2 53.24(19) . . . . ?
O12 Ti1 O13 C1 4.2(4) . . . . ?
O12 C13 C12 C11 0.8(4) . . . . ?
O12 C13 C12 C17 -179.1(3) . . . . ?
O4 Ti2 O3 C41 -17.2(3) . . . . ?
O4 Ti2 O8 Ti1 -59.4(2) . . . . ?
O4 C24 C25 C00T -1.4(4) . . . . ?
O4 C24 C25 C26 178.6(3) . . . . ?
O11 Ti1 O8 Ti2 -86.4(3) . . . . ?
O11 Ti1 O13 C1 98.0(4) . . . . ?
O11 Ti1 O12 C13 -74.3(5) . . . . ?
O7 Ti2 O3 C41 -118.6(5) . . . . ?
O7 Ti2 O8 Ti1 27.13(19) . . . . ?
O7 Ti2 O4 C24 133.3(7) . . . . ?
O7 C62 C63 C64 -115.7(6) . . . . ?
O7 C62 C63 C64A -55.5(16) . . . . ?
O10 Ti1 O8 Ti2 -34.49(19) . . . . ?
O10 Ti1 O13 C1 116.6(5) . . . . ?
O10 Ti1 O12 C13 -153.6(5) . . . . ?
O10 C62 C63 C64 65.0(6) . . . . ?
O10 C62 C63 C64A 125.1(16) . . . . ?
O9 Ti1 O8 Ti2 -115.97(19) . . . . ?
O9 Ti1 O13 C1 175.3(4) . . . . ?
O9 Ti1 O12 C13 -120.8(6) . . . . ?
O6 Ti2 O3 C41 -175.5(3) . . . . ?
O6 Ti2 O8 Ti1 109.55(18) . . . . ?
O6 Ti2 O4 C24 72.0(8) . . . . ?
O6 C50 C51 C52 -154.0(11) . . . . ?
O6 C50 C51 C52A -51(2) . . . . ?
O5 Ti2 O3 C41 -115.3(3) . . . . ?
O5 Ti2 O8 Ti1 87.2(3) . . . . ?
O5 Ti2 O4 C24 56.5(7) . . . . ?
O5 C50 C51 C52 25.7(13) . . . . ?
O5 C50 C51 C52A 129(2) . . . . ?
C41 C40 C49 C2 -91.0(3) . . . 2_666 ?
C41 C40 C39 C38 -0.7(5) . . . . ?
C41 C36 C00T C25 -98.7(3) . . . . ?
C41 C36 C37 C38 0.7(6) . . . . ?
C1 C6 C11 C12 93.4(3) . . . . ?
C1 C6 C5 C4 0.6(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C2 C49 -178.1(2) . . . 2_666 ?
C14 C13 C12 C11 -178.1(3) . . . . ?
C14 C13 C12 C17 2.0(4) . . . . ?
C2 C1 C6 C11 178.7(2) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C7 -177.9(3) . . . . ?
C40 C41 C36 C00T 179.3(3) . . . . ?
C40 C41 C36 C37 -0.2(4) . . . . ?
C40 C39 C38 C37 1.1(6) . . . . ?
C40 C39 C38 C42 -178.6(4) . . . . ?
C13 C14 C22 C23 112.5(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C12 C11 C6 -87.4(3) . . . . ?
C13 C12 C17 C16 -0.7(5) . . . . ?
C23 C24 C25 C00T 177.5(3) . . . . ?
C23 C24 C25 C26 -2.5(4) . . . . ?
C23 C28 C27 C26 -3.3(5) . . . . ?
C23 C28 C27 C29 177.5(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C4 C7 C9 61.7(5) . . . . ?
C3 C4 C7 C10 -56.6(5) . . . . ?
C3 C4 C7 C8 -177.0(5) . . . . ?
C12 C17 C16 C15 -1.2(5) . . . . ?
C12 C17 C16 C18 -178.9(4) . . . . ?
C24 C23 C22 C14 -104.4(3) . . . . ?
C24 C23 C28 C27 0.7(5) . . . . ?
C24 C25 C00T C36 80.6(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C36 C41 C40 C49 -179.8(2) . . . . ?
C36 C41 C40 C39 0.2(4) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C36 C37 C38 C42 178.6(4) . . . . ?
C49 C2 C3 C4 178.0(3) 2_666 . . . ?
C49 C40 C39 C38 179.3(3) . . . . ?
C25 C26 C27 C28 2.9(5) . . . . ?
C25 C26 C27 C29 -177.8(3) . . . . ?
C00T C36 C37 C38 -178.8(3) . . . . ?
C00T C25 C26 C27 179.8(3) . . . . ?
C22 C14 C13 O12 -2.8(4) . . . . ?
C22 C14 C13 C12 176.1(3) . . . . ?
C22 C14 C15 C16 -178.1(3) . . . . ?
C22 C23 C24 O4 1.0(4) . . . . ?
C22 C23 C24 C25 -177.9(3) . . . . ?
C22 C23 C28 C27 -179.1(3) . . . . ?
C11 C6 C5 C4 -178.7(3) . . . . ?
C11 C12 C17 C16 179.5(3) . . . . ?
C5 C6 C11 C12 -87.3(3) . . . . ?
C5 C4 C7 C9 -116.9(4) . . . . ?
C5 C4 C7 C10 124.8(4) . . . . ?
C5 C4 C7 C8 4.4(6) . . . . ?
C17 C12 C11 C6 92.5(3) . . . . ?
C17 C16 C15 C14 1.8(6) . . . . ?
C17 C16 C18 C20 -166.3(5) . . . . ?
C17 C16 C18 C19 70.4(5) . . . . ?
C17 C16 C18 C21 -47.7(6) . . . . ?
C39 C40 C49 C2 89.0(3) . . . 2_666 ?
C39 C38 C42 C47 -41.3(8) . . . . ?
C39 C38 C42 C45 -179.3(12) . . . . ?
C39 C38 C42 C43 68.9(6) . . . . ?
C39 C38 C42 C44 128.2(11) . . . . ?
C39 C38 C42 C48 -13.4(14) . . . . ?
C39 C38 C42 C46 -134.2(8) . . . . ?
C26 C25 C00T C36 -99.4(3) . . . . ?
C26 C27 C29 C31 119.0(6) . . . . ?
C26 C27 C29 C33 -113.3(9) . . . . ?
C26 C27 C29 C35 8.6(8) . . . . ?
C26 C27 C29 C32 -155.5(8) . . . . ?
C26 C27 C29 C34 -55.6(8) . . . . ?
C26 C27 C29 C30 69.1(13) . . . . ?
C37 C36 C00T C25 80.8(4) . . . . ?
C37 C38 C42 C47 139.0(6) . . . . ?
C37 C38 C42 C45 1.0(13) . . . . ?
C37 C38 C42 C43 -110.8(6) . . . . ?
C37 C38 C42 C44 -51.6(12) . . . . ?
C37 C38 C42 C48 166.9(12) . . . . ?
C37 C38 C42 C46 46.1(9) . . . . ?
C62 C63 C64 C65 64.2(8) . . . . ?
C62 C63 C64A C65 -62(2) . . . . ?
C28 C23 C24 O4 -178.9(3) . . . . ?
C28 C23 C24 C25 2.3(4) . . . . ?
C28 C23 C22 C14 75.4(3) . . . . ?
C28 C27 C29 C31 -61.8(7) . . . . ?
C28 C27 C29 C33 65.9(9) . . . . ?
C28 C27 C29 C35 -172.2(7) . . . . ?
C28 C27 C29 C32 23.7(9) . . . . ?
C28 C27 C29 C34 123.6(8) . . . . ?
C28 C27 C29 C30 -111.7(13) . . . . ?
C15 C14 C13 O12 179.7(3) . . . . ?
C15 C14 C13 C12 -1.4(4) . . . . ?
C15 C14 C22 C23 -70.0(4) . . . . ?
C15 C16 C18 C20 16.1(7) . . . . ?
C15 C16 C18 C19 -107.2(5) . . . . ?
C15 C16 C18 C21 134.7(4) . . . . ?
C50 Ti2 O3 C41 -145.2(3) . . . . ?
C50 Ti2 O8 Ti1 101.3(2) . . . . ?
C50 Ti2 O4 C24 62.3(7) . . . . ?
C50 C51 C52 C53 -172.1(10) . . . . ?
C50 C51 C52A C53A -173.1(19) . . . . ?
C7 C4 C5 C6 178.0(3) . . . . ?
C18 C16 C15 C14 179.4(4) . . . . ?
C58 N2 C56 O9 -3.0(7) . . . . ?
C61 N3 C59 O11 -178.9(4) . . . . ?
C57 N2 C56 O9 176.2(5) . . . . ?
C60 N3 C59 O11 2.6(7) . . . . ?
C55 N4 C69 O2 176.1(11) . . . . ?
C70 N1 C67 O1 -179.3(6) . . . . ?
C68 N4 C69 O2 16.7(16) . . . . ?
C71 N1 C67 O1 4.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_Ti4-5
_database_code_depnum_ccdc_archive 'CCDC 2019350'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Ti4-5               
; 
PROBLEM:    NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range       9.8 Ratio 
RESPONSE: This alert is generated from the disorded 
tert-butyl group.
;
_vrf_PLAT242_Ti4-5               
; 
PROBLEM:    Low    'MainMol' Ueq as Compared to Neighbors of       C1 Check 
RESPONSE: This alert is generated from the disorded 
tert-butyl group.
;
# end Validation Reply Form
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H154 Br4 N2 O20 Ti4, 6(C2 H3 N)'
_chemical_formula_sum            'C144 H172 Br4 N8 O20 Ti4'
_chemical_formula_weight         2846.13
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   26.9642(7)
_cell_length_b                   24.0870(7)
_cell_length_c                   23.8190(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.280(2)
_cell_angle_gamma                90
_cell_volume                     15427.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46513
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.715
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10367
_reflns_number_total             15071
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         15071
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C75
 1.45 with sigma of 0.01
 C59-C56A \\sim C59-C55 \\sim C59-C55A \\sim C59-C57 \\sim C59-C57A \\sim
C59-C56A
 with sigma of 0.01
 C82-C49 \\sim C82-C50 \\sim C82-C51 \\sim C82-C52 \\sim C82-C53 \\sim C82-C54
 with sigma of 0.01
 C83-C60 \\sim C83-C61 \\sim C83-C62 \\sim C83-C63 \\sim C83-C64 \\sim C83-C65
 with sigma of 0.01
 C1-C44 \\sim C1-C45 \\sim C1-C46
 with sigma of 0.01
3. Rigid bond restraints
 C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C59: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.2 within 2A
Uanis(C53) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C78A)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55A) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(1)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(2)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(C69)=Sof(H69)=Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=Sof(C70)=Sof(H70)=
 Sof(C78A)=Sof(Br4)=Sof(C25A)=1-FVAR(3)
 Sof(Br3)=Sof(C80)=Sof(H80)=Sof(C79)=Sof(H79)=Sof(C77)=Sof(H77)=Sof(C78)=
 Sof(C76)=Sof(H76)=Sof(C25)=FVAR(3)
 Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57A)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(4)
 Sof(C56)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57)=Sof(H57D)=Sof(H57E)=Sof(H57F)=
 Sof(C55)=Sof(H55D)=Sof(H55E)=Sof(H55F)=FVAR(4)
 Fixed Sof: N3(0.5) C9(0.5) C68(0.5) H68A(0.5) H68B(0.5) H68C(0.5) N82(0.5)
 C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C75(0.5)
6.a Ternary CH refined with riding coordinates:
 C42(H42), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C00Y(H00A,H00B), C22(H22A,H22B), C29(H29A,H29B)
6.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C24(H24), C26(H26), C31(H31), C3(H3), C2(H2), C5(H5),
 C6(H6), C33(H33), C13(H13), C11(H11), C80(H80), C79(H79), C77(H77), C76(H76),
 C69(H69), C73(H73), C72(H72), C70(H70)
6.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C43(H43A,H43B,H43C), C68(H68A,H68B,H68C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C49(H49A,H49B,H49C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C), C65(H65A,H65B,
 H65C), C62(H62A,H62B,H62C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C47(H47A,
 H47B,H47C), C66(H66A,H66B,H66C), C81(H81A,H81B,H81C), C55A(H55A,H55B,H55C),
 C57A(H57A,H57B,H57C), C56A(H56A,H56B,H56C), C56(H56D,H56E,H56F), C57(H57D,H57E,
 H57F), C55(H55D,H55E,H55F), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.38002(2) 0.57948(3) 0.42596(3) 0.03577(18) Uani 1 1 d . . . . .
Ti2 Ti 0.42539(2) 0.68119(2) 0.32488(2) 0.02366(16) Uani 1 1 d . . . . .
O1 O 0.33513(10) 0.53203(11) 0.39873(12) 0.0518(7) Uani 1 1 d . . . . .
O2 O 0.34685(10) 0.60521(11) 0.48248(11) 0.0468(6) Uani 1 1 d . . . . .
O3 O 0.36921(8) 0.63995(9) 0.37073(9) 0.0301(5) Uani 1 1 d . . . . .
O4 O 0.39850(8) 0.65439(9) 0.25780(9) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.46741(8) 0.60960(9) 0.33448(9) 0.0324(5) Uani 1 1 d . . . . .
O006 O 0.38504(7) 0.74172(9) 0.33178(8) 0.0271(5) Uani 1 1 d . . . . .
O6 O 0.43077(10) 0.54034(10) 0.37643(11) 0.0469(6) Uani 1 1 d . . . . .
O7 O 0.47817(7) 0.72010(8) 0.30347(8) 0.0252(4) Uani 1 1 d . . . . .
O8 O 0.45437(8) 0.69792(9) 0.40640(9) 0.0317(5) Uani 1 1 d . . . . .
O9 O 0.44205(9) 0.62331(11) 0.45860(10) 0.0419(6) Uani 1 1 d . . . . .
N00V N 0.41212(14) 0.51455(15) 0.48379(15) 0.0567(9) Uani 1 1 d . . . . .
C17 C 0.48945(11) 0.76054(12) 0.17903(11) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.46954(12) 0.85629(13) 0.16386(13) 0.0310(7) Uani 1 1 d . . . . .
H18 H 0.479269 0.894200 0.165607 0.037 Uiso 1 1 calc R U . . .
C16 C 0.50411(11) 0.81620(13) 0.18192(12) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.44121(11) 0.74593(13) 0.15819(12) 0.0259(6) Uani 1 1 d . . . . .
C23 C 0.37730(12) 0.66579(13) 0.16019(13) 0.0297(7) Uani 1 1 d . . . . .
C28 C 0.36559(11) 0.64706(13) 0.21290(13) 0.0281(7) Uani 1 1 d . . . . .
C20 C 0.40808(12) 0.78735(14) 0.14103(13) 0.0315(7) Uani 1 1 d . . . . .
H20 H 0.375292 0.777477 0.127241 0.038 Uiso 1 1 calc R U . . .
C35 C 0.67906(11) 0.65940(14) 0.14079(13) 0.0322(7) Uani 1 1 d . . . . .
C19 C 0.42144(12) 0.84343(14) 0.14338(13) 0.0330(7) Uani 1 1 d . . . . .
C8 C 0.61446(11) 0.78789(13) 0.13564(13) 0.0286(7) Uani 1 1 d . . . . .
C24 C 0.34098(12) 0.66179(15) 0.11556(14) 0.0363(8) Uani 1 1 d . . . . .
H24 H 0.348344 0.675257 0.079632 0.044 Uiso 1 1 calc R U . . .
C15 C 0.55685(11) 0.83289(13) 0.20061(12) 0.0270(6) Uani 1 1 d . . . . .
H15A H 0.571157 0.805974 0.228766 0.032 Uiso 1 1 calc R U . . .
H15B H 0.556819 0.869963 0.218544 0.032 Uiso 1 1 calc R U . . .
C34 C 0.69678(12) 0.70373(14) 0.11035(14) 0.0343(7) Uani 1 1 d . . . . .
C7 C 0.46454(12) 0.56006(14) 0.34860(14) 0.0330(7) Uani 1 1 d . . . . .
C26 C 0.28586(13) 0.61624(16) 0.17380(15) 0.0410(8) Uani 1 1 d . . . . .
H26 H 0.255139 0.598108 0.178428 0.049 Uiso 1 1 calc R U . . .
C27 C 0.32095(12) 0.61925(14) 0.21970(14) 0.0334(7) Uani 1 1 d . . . . .
C74 C 0.45632(12) 0.67317(15) 0.45171(14) 0.0360(8) Uani 1 1 d . . . . .
C00Y C 0.66434(13) 0.73514(14) 0.06631(14) 0.0357(8) Uani 1 1 d . . . . .
H00A H 0.685083 0.745344 0.035311 0.043 Uiso 1 1 calc R U . . .
H00B H 0.638156 0.709563 0.050495 0.043 Uiso 1 1 calc R U . . .
C22 C 0.42908(12) 0.68510(13) 0.15112(14) 0.0313(7) Uani 1 1 d . . . . .
H22A H 0.436352 0.674297 0.112487 0.038 Uiso 1 1 calc R U . . .
H22B H 0.452328 0.664159 0.177382 0.038 Uiso 1 1 calc R U . . .
C31 C 0.75848(13) 0.65131(17) 0.19226(16) 0.0445(9) Uani 1 1 d . . . . .
H31 H 0.779474 0.633431 0.220531 0.053 Uiso 1 1 calc R U . . .
C3 C 0.54346(14) 0.54159(15) 0.30341(15) 0.0433(9) Uani 1 1 d . . . . .
H3 H 0.544852 0.580165 0.295355 0.052 Uiso 1 1 calc R U . . .
C32 C 0.77825(14) 0.69285(18) 0.16048(17) 0.0477(9) Uani 1 1 d . . . . .
C2 C 0.58102(16) 0.50726(18) 0.28691(18) 0.0527(10) Uani 1 1 d . . . . .
H2 H 0.608779 0.521891 0.269516 0.063 Uiso 1 1 calc R U . . .
C59 C 0.38513(15) 0.88913(17) 0.12358(18) 0.0557(11) Uani 1 1 d D . . . .
C36 C 0.42455(17) 0.4772(2) 0.50988(18) 0.0573(11) Uani 1 1 d . . . . .
C83 C 0.60865(15) 0.93415(17) 0.02872(17) 0.0573(11) Uani 1 1 d D . . . .
C5 C 0.5019(2) 0.46550(18) 0.3425(2) 0.0673(14) Uani 1 1 d . . . . .
H5 H 0.475692 0.451064 0.362747 0.081 Uiso 1 1 calc R U . . .
C82 C 0.25452(15) 0.6359(2) 0.07234(17) 0.0624(12) Uani 1 1 d D . . . .
C1 C 0.83387(15) 0.7072(2) 0.16839(18) 0.0622(12) Uani 1 1 d D . . . .
C71 C 0.5766(2) 0.45123(19) 0.2967(2) 0.0664(13) Uani 1 1 d . . . . .
C6 C 0.5384(3) 0.4298(2) 0.3240(3) 0.0899(19) Uani 1 1 d . . . . .
H6 H 0.536410 0.391002 0.330415 0.108 Uiso 1 1 calc R U . . .
C37 C 0.4368(3) 0.4266(2) 0.5416(3) 0.097(2) Uani 1 1 d . . . . .
H37A H 0.426085 0.394264 0.518904 0.145 Uiso 1 1 calc R U . . .
H37B H 0.419614 0.426806 0.576476 0.145 Uiso 1 1 calc R U . . .
H37C H 0.472758 0.424865 0.550783 0.145 Uiso 1 1 calc R U . . .
C42 C 0.3083(3) 0.5934(3) 0.5158(3) 0.099(2) Uani 1 1 d . . . . .
H42 H 0.288454 0.562013 0.498347 0.119 Uiso 1 1 calc R U . . .
C41 C 0.2752(2) 0.6395(3) 0.5236(3) 0.099(2) Uani 1 1 d . . . . .
H41A H 0.293703 0.669663 0.543261 0.148 Uiso 1 1 calc R U . . .
H41B H 0.248140 0.627410 0.545959 0.148 Uiso 1 1 calc R U . . .
H41C H 0.261359 0.652747 0.486785 0.148 Uiso 1 1 calc R U . . .
C38 C 0.3342(5) 0.4333(3) 0.3964(4) 0.176(5) Uani 1 1 d . . . . .
H38A H 0.368721 0.431040 0.386462 0.264 Uiso 1 1 calc R U . . .
H38B H 0.315078 0.402423 0.378842 0.264 Uiso 1 1 calc R U . . .
H38C H 0.333204 0.431194 0.437373 0.264 Uiso 1 1 calc R U . . .
C30 C 0.70894(13) 0.63479(15) 0.18431(14) 0.0367(8) Uani 1 1 d . . . . .
C14 C 0.63931(12) 0.78726(15) 0.08563(14) 0.0352(8) Uani 1 1 d . . . . .
C10 C 0.58836(11) 0.83444(14) 0.15063(13) 0.0307(7) Uani 1 1 d . . . . .
C40 C 0.2573(3) 0.4951(5) 0.3765(4) 0.182(5) Uani 1 1 d . U . . .
H40A H 0.250440 0.518925 0.408339 0.274 Uiso 1 1 calc R U . . .
H40B H 0.240844 0.459177 0.380213 0.274 Uiso 1 1 calc R U . . .
H40C H 0.244781 0.512893 0.341257 0.274 Uiso 1 1 calc R U . . .
C58 C 0.29394(13) 0.63860(17) 0.12172(15) 0.0426(9) Uani 1 1 d . . . . .
C4 C 0.50399(14) 0.52133(14) 0.33126(14) 0.0388(8) Uani 1 1 d . . . . .
C33 C 0.74671(13) 0.71892(17) 0.12103(15) 0.0416(8) Uani 1 1 d . . . . .
H33 H 0.759310 0.748606 0.100013 0.050 Uiso 1 1 calc R U . . .
C29 C 0.68887(13) 0.59337(15) 0.22427(14) 0.0375(8) Uani 1 1 d . . . . .
H29A H 0.713058 0.562689 0.230674 0.045 Uiso 1 1 calc R U . . .
H29B H 0.657538 0.577444 0.206894 0.045 Uiso 1 1 calc R U . . .
C13 C 0.63808(14) 0.83499(15) 0.05329(15) 0.0409(8) Uani 1 1 d . . . . .
H13 H 0.655612 0.835265 0.020143 0.049 Uiso 1 1 calc R U . . .
C11 C 0.58822(13) 0.88114(14) 0.11650(14) 0.0365(8) Uani 1 1 d . . . . .
H11 H 0.570956 0.913297 0.127439 0.044 Uiso 1 1 calc R U . . .
C12 C 0.61232(14) 0.88273(16) 0.06699(16) 0.0424(9) Uani 1 1 d . . . . .
C39 C 0.3123(3) 0.4864(3) 0.3760(4) 0.123(3) Uani 1 1 d . U . . .
H39 H 0.318898 0.487792 0.335268 0.147 Uiso 1 1 calc R U . . .
C43 C 0.3319(4) 0.5743(5) 0.5736(3) 0.187(6) Uani 1 1 d . . . . .
H43A H 0.361579 0.596704 0.583862 0.280 Uiso 1 1 calc R U . . .
H43B H 0.341292 0.535132 0.571529 0.280 Uiso 1 1 calc R U . . .
H43C H 0.307864 0.579070 0.602109 0.280 Uiso 1 1 calc R U . . .
Br2 Br 0.62529(3) 0.40336(3) 0.26922(3) 0.1128(3) Uani 1 1 d . . . . .
Br3 Br 0.51964(4) 0.81397(6) 0.66025(5) 0.1526(7) Uani 0.790(2) 1 d . . P A 1
C80 C 0.4908(2) 0.7607(2) 0.4964(3) 0.0663(16) Uani 0.790(2) 1 d . . P A 1
H80 H 0.492388 0.775740 0.459753 0.080 Uiso 0.790(2) 1 calc R U P A 1
C79 C 0.5058(3) 0.7923(3) 0.5430(3) 0.089(2) Uani 0.790(2) 1 d . . P A 1
H79 H 0.518651 0.828750 0.538927 0.107 Uiso 0.790(2) 1 calc R U P A 1
C77 C 0.4850(3) 0.7176(4) 0.6027(2) 0.083(2) Uani 0.790(2) 1 d . . P A 1
H77 H 0.482787 0.703023 0.639462 0.100 Uiso 0.790(2) 1 calc R U P A 1
C78 C 0.5017(3) 0.7695(4) 0.5956(3) 0.086(2) Uani 0.790(2) 1 d . . P A 1
C76 C 0.4710(2) 0.6857(3) 0.5562(2) 0.0613(16) Uani 0.790(2) 1 d . . P A 1
H76 H 0.459655 0.648803 0.560816 0.074 Uiso 0.790(2) 1 calc R U P A 1
C25 C 0.47354(18) 0.7073(2) 0.50279(19) 0.0383(11) Uani 0.790(2) 1 d . . P A 1
N3 N 0.6102(4) 0.6872(5) 0.5281(5) 0.098(3) Uani 0.5 1 d . . P B 1
C9 C 0.6173(4) 0.6975(6) 0.5715(6) 0.085(3) Uani 0.5 1 d . . P B 1
C68 C 0.6244(10) 0.7097(12) 0.6324(12) 0.168(13) Uani 0.5 1 d . U P B 1
H68A H 0.625117 0.750014 0.638118 0.253 Uiso 0.5 1 calc R U P B 1
H68B H 0.655839 0.693550 0.647854 0.253 Uiso 0.5 1 calc R U P B 1
H68C H 0.596827 0.693706 0.651596 0.253 Uiso 0.5 1 calc R U P B 1
C69 C 0.5056(8) 0.6512(10) 0.5431(8) 0.059(5) Uani 0.210(2) 1 d . U P A 2
H69 H 0.486790 0.618629 0.549115 0.071 Uiso 0.210(2) 1 calc R U P A 2
C73 C 0.5290(9) 0.7250(10) 0.4846(10) 0.067(6) Uani 0.210(2) 1 d . U P A 2
H73 H 0.525803 0.746496 0.451042 0.080 Uiso 0.210(2) 1 calc R U P A 2
C72 C 0.5667(10) 0.7348(13) 0.5253(11) 0.083(7) Uani 0.210(2) 1 d . U P A 2
H72 H 0.589481 0.763386 0.517471 0.100 Uiso 0.210(2) 1 calc R U P A 2
C70 C 0.5437(11) 0.6688(13) 0.5832(13) 0.095(9) Uani 0.210(2) 1 d . U P A 2
H70 H 0.547699 0.651030 0.618860 0.114 Uiso 0.210(2) 1 calc R U P A 2
C78A C 0.5746(11) 0.7108(12) 0.5711(11) 0.077(7) Uani 0.210(2) 1 d . U P A 2
Br4 Br 0.6264(2) 0.7270(3) 0.6268(2) 0.148(3) Uani 0.210(2) 1 d . . P A 2
C25A C 0.4962(10) 0.6834(12) 0.4939(10) 0.064(6) Uani 0.210(2) 1 d . U P A 2
C50 C 0.2086(5) 0.6666(9) 0.0870(6) 0.131(6) Uani 0.590(14) 1 d D U P C 1
H50A H 0.217461 0.704806 0.097601 0.196 Uiso 0.590(14) 1 calc R U P C 1
H50B H 0.194272 0.647984 0.118600 0.196 Uiso 0.590(14) 1 calc R U P C 1
H50C H 0.184282 0.666848 0.054328 0.196 Uiso 0.590(14) 1 calc R U P C 1
C52 C 0.2707(4) 0.6638(6) 0.0196(4) 0.090(4) Uani 0.590(14) 1 d D . P C 1
H52A H 0.241716 0.669485 -0.007082 0.135 Uiso 0.590(14) 1 calc R U P C 1
H52B H 0.294975 0.640228 0.002308 0.135 Uiso 0.590(14) 1 calc R U P C 1
H52C H 0.285956 0.699782 0.029538 0.135 Uiso 0.590(14) 1 calc R U P C 1
C54 C 0.2455(6) 0.5756(4) 0.0571(6) 0.121(6) Uani 0.590(14) 1 d D U P C 1
H54A H 0.224217 0.573258 0.022006 0.182 Uiso 0.590(14) 1 calc R U P C 1
H54B H 0.229205 0.557074 0.087347 0.182 Uiso 0.590(14) 1 calc R U P C 1
H54C H 0.277410 0.557398 0.052015 0.182 Uiso 0.590(14) 1 calc R U P C 1
C51 C 0.2469(8) 0.6928(5) 0.0474(10) 0.104(7) Uani 0.410(14) 1 d D U P C 2
H51A H 0.278352 0.706531 0.034655 0.156 Uiso 0.410(14) 1 calc R U P C 2
H51B H 0.235270 0.718054 0.075881 0.156 Uiso 0.410(14) 1 calc R U P C 2
H51C H 0.221959 0.690965 0.015276 0.156 Uiso 0.410(14) 1 calc R U P C 2
C53 C 0.2743(6) 0.5988(9) 0.0283(7) 0.111(7) Uani 0.410(14) 1 d D U P C 2
H53A H 0.253171 0.602179 -0.006890 0.166 Uiso 0.410(14) 1 calc R U P C 2
H53B H 0.274226 0.560224 0.041247 0.166 Uiso 0.410(14) 1 calc R U P C 2
H53C H 0.308342 0.609949 0.021716 0.166 Uiso 0.410(14) 1 calc R U P C 2
C49 C 0.2046(3) 0.6174(8) 0.0909(5) 0.072(5) Uani 0.410(14) 1 d D . P C 2
H49A H 0.192772 0.644477 0.117582 0.108 Uiso 0.410(14) 1 calc R U P C 2
H49B H 0.208163 0.581017 0.109192 0.108 Uiso 0.410(14) 1 calc R U P C 2
H49C H 0.180621 0.614761 0.058050 0.108 Uiso 0.410(14) 1 calc R U P C 2
C63 C 0.6591(3) 0.9471(3) 0.0068(4) 0.081(3) Uani 0.695(10) 1 d D . P D 3
H63A H 0.656687 0.981239 -0.015593 0.122 Uiso 0.695(10) 1 calc R U P D 3
H63B H 0.669116 0.916302 -0.016794 0.122 Uiso 0.695(10) 1 calc R U P D 3
H63C H 0.683871 0.951974 0.038632 0.122 Uiso 0.695(10) 1 calc R U P D 3
C61 C 0.5725(3) 0.9220(3) -0.0203(3) 0.075(3) Uani 0.695(10) 1 d D . P D 3
H61A H 0.538655 0.921331 -0.007790 0.112 Uiso 0.695(10) 1 calc R U P D 3
H61B H 0.580179 0.885853 -0.036370 0.112 Uiso 0.695(10) 1 calc R U P D 3
H61C H 0.574778 0.950921 -0.048964 0.112 Uiso 0.695(10) 1 calc R U P D 3
C65 C 0.5941(5) 0.9864(3) 0.0594(3) 0.093(4) Uani 0.695(10) 1 d D . P D 3
H65A H 0.619167 0.994423 0.090210 0.139 Uiso 0.695(10) 1 calc R U P D 3
H65B H 0.561687 0.980841 0.074630 0.139 Uiso 0.695(10) 1 calc R U P D 3
H65C H 0.591978 1.017719 0.032985 0.139 Uiso 0.695(10) 1 calc R U P D 3
C62 C 0.6230(9) 0.9204(7) -0.0302(5) 0.086(7) Uani 0.305(10) 1 d D U P D 4
H62A H 0.632079 0.954534 -0.049261 0.129 Uiso 0.305(10) 1 calc R U P D 4
H62B H 0.594695 0.902843 -0.051623 0.129 Uiso 0.305(10) 1 calc R U P D 4
H62C H 0.651314 0.894799 -0.027797 0.129 Uiso 0.305(10) 1 calc R U P D 4
C60 C 0.5541(4) 0.9502(8) 0.0177(9) 0.083(6) Uani 0.305(10) 1 d D U P D 4
H60A H 0.547698 0.984602 0.037915 0.125 Uiso 0.305(10) 1 calc R U P D 4
H60B H 0.533087 0.920446 0.030949 0.125 Uiso 0.305(10) 1 calc R U P D 4
H60C H 0.546471 0.955838 -0.022737 0.125 Uiso 0.305(10) 1 calc R U P D 4
C64 C 0.6419(9) 0.9786(7) 0.0543(8) 0.091(7) Uani 0.305(10) 1 d D U P D 4
H64A H 0.641678 1.010599 0.028826 0.136 Uiso 0.305(10) 1 calc R U P D 4
H64B H 0.675926 0.964276 0.060441 0.136 Uiso 0.305(10) 1 calc R U P D 4
H64C H 0.630027 0.990148 0.090400 0.136 Uiso 0.305(10) 1 calc R U P D 4
N1 N 0.6932(6) 1.0115(7) 0.2143(6) 0.226(8) Uani 1 1 d . . . . .
C48 C 0.7028(6) 0.9684(9) 0.1982(5) 0.169(8) Uani 1 1 d . . . . .
C47 C 0.7130(5) 0.9134(7) 0.1807(5) 0.181(6) Uani 1 1 d . . . . .
H47A H 0.707345 0.887457 0.211243 0.272 Uiso 1 1 calc R U . . .
H47B H 0.747677 0.910942 0.171325 0.272 Uiso 1 1 calc R U . . .
H47C H 0.690936 0.904046 0.147490 0.272 Uiso 1 1 calc R U . . .
N2 N 0.2272(2) 0.8351(3) 0.2110(4) 0.141(3) Uani 1 1 d . . . . .
C66 C 0.29818(18) 0.7654(2) 0.2336(2) 0.0681(13) Uani 1 1 d . . . . .
H66A H 0.293681 0.732804 0.209219 0.102 Uiso 1 1 calc R U . . .
H66B H 0.298070 0.753951 0.273089 0.102 Uiso 1 1 calc R U . . .
H66C H 0.329976 0.783282 0.227442 0.102 Uiso 1 1 calc R U . . .
C67 C 0.2584(2) 0.8039(2) 0.2207(3) 0.0804(15) Uani 1 1 d . . . . .
N82 N 0.5836(11) 1.0591(10) 0.2402(18) 0.316(19) Uani 0.5 1 d . . P . .
C81 C 0.5210(8) 1.0025(10) 0.1816(11) 0.172(8) Uani 0.5 1 d D U P . .
H81A H 0.517477 1.020726 0.144738 0.258 Uiso 0.5 1 calc R U P . .
H81B H 0.489144 1.003749 0.198880 0.258 Uiso 0.5 1 calc R U P . .
H81C H 0.531030 0.963809 0.176984 0.258 Uiso 0.5 1 calc R U P . .
C75 C 0.5581(10) 1.0308(12) 0.2171(11) 0.184(9) Uani 0.5 1 d D U P . .
C55A C 0.4065(7) 0.9478(5) 0.1249(9) 0.065(6) Uani 0.241(9) 1 d D U P E 2
H55A H 0.387638 0.970746 0.096801 0.097 Uiso 0.241(9) 1 calc R U P E 2
H55B H 0.441438 0.946471 0.116272 0.097 Uiso 0.241(9) 1 calc R U P E 2
H55C H 0.404080 0.963831 0.162383 0.097 Uiso 0.241(9) 1 calc R U P E 2
C57A C 0.3408(10) 0.8887(14) 0.1598(15) 0.116(11) Uani 0.241(9) 1 d D U P E 2
H57A H 0.352442 0.881557 0.199086 0.174 Uiso 0.241(9) 1 calc R U P E 2
H57B H 0.317544 0.859412 0.146533 0.174 Uiso 0.241(9) 1 calc R U P E 2
H57C H 0.323993 0.924731 0.156978 0.174 Uiso 0.241(9) 1 calc R U P E 2
C56A C 0.3897(11) 0.8914(13) 0.0599(5) 0.091(8) Uani 0.241(9) 1 d D U P E 2
H56A H 0.367167 0.919837 0.043185 0.136 Uiso 0.241(9) 1 calc R U P E 2
H56B H 0.380772 0.855165 0.043257 0.136 Uiso 0.241(9) 1 calc R U P E 2
H56C H 0.423979 0.900531 0.052424 0.136 Uiso 0.241(9) 1 calc R U P E 2
C56 C 0.3367(2) 0.8676(3) 0.0972(3) 0.071(2) Uani 0.759(9) 1 d . . P E 1
H56D H 0.318155 0.849555 0.125991 0.106 Uiso 0.759(9) 1 calc R U P E 1
H56E H 0.343143 0.840595 0.067800 0.106 Uiso 0.759(9) 1 calc R U P E 1
H56F H 0.317095 0.898494 0.080476 0.106 Uiso 0.759(9) 1 calc R U P E 1
C57 C 0.3737(3) 0.9231(4) 0.1750(4) 0.106(4) Uani 0.759(9) 1 d D U P E 1
H57D H 0.404793 0.936833 0.193918 0.159 Uiso 0.759(9) 1 calc R U P E 1
H57E H 0.356449 0.899684 0.200990 0.159 Uiso 0.759(9) 1 calc R U P E 1
H57F H 0.352423 0.954604 0.163113 0.159 Uiso 0.759(9) 1 calc R U P E 1
C55 C 0.4096(4) 0.9255(5) 0.0818(5) 0.122(4) Uani 0.759(9) 1 d D U P E 1
H55D H 0.385240 0.951964 0.064955 0.183 Uiso 0.759(9) 1 calc R U P E 1
H55E H 0.422153 0.902268 0.052196 0.183 Uiso 0.759(9) 1 calc R U P E 1
H55F H 0.437340 0.945817 0.101237 0.183 Uiso 0.759(9) 1 calc R U P E 1
C44 C 0.8503(3) 0.7127(5) 0.2293(3) 0.163(4) Uani 1 1 d D . . . .
H44A H 0.828347 0.738608 0.247197 0.245 Uiso 1 1 calc R U . . .
H44B H 0.884520 0.726759 0.233253 0.245 Uiso 1 1 calc R U . . .
H44C H 0.848957 0.676295 0.247515 0.245 Uiso 1 1 calc R U . . .
C46 C 0.8458(3) 0.7602(4) 0.1396(5) 0.205(6) Uani 1 1 d D . . . .
H46A H 0.843640 0.754328 0.098738 0.308 Uiso 1 1 calc R U . . .
H46B H 0.879507 0.772108 0.152279 0.308 Uiso 1 1 calc R U . . .
H46C H 0.821947 0.788951 0.148756 0.308 Uiso 1 1 calc R U . . .
C45 C 0.8616(3) 0.6627(5) 0.1412(5) 0.194(5) Uani 1 1 d D U . . .
H45A H 0.857421 0.627627 0.161112 0.290 Uiso 1 1 calc R U . . .
H45B H 0.896965 0.672403 0.142747 0.290 Uiso 1 1 calc R U . . .
H45C H 0.848689 0.658794 0.101863 0.290 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 1.754(3) . ?
Ti1 O2 1.782(3) . ?
Ti1 O3 1.970(2) . ?
Ti1 O6 2.096(3) . ?
Ti1 O9 2.079(3) . ?
Ti1 N00V 2.217(4) . ?
Ti2 O3 2.173(2) . ?
Ti2 O4 1.823(2) . ?
Ti2 O5 2.067(2) . ?
Ti2 O006 1.834(2) . ?
Ti2 O7 1.809(2) . ?
Ti2 O8 2.078(2) . ?
O1 C39 1.353(7) . ?
O2 C42 1.383(6) . ?
O3 C35 1.391(4) 2_655 ?
O4 C28 1.349(4) . ?
O5 C7 1.244(4) . ?
O006 C8 1.356(4) 2_655 ?
O6 C7 1.259(4) . ?
O7 C17 1.353(3) 2_655 ?
O8 C74 1.231(4) . ?
O9 C74 1.275(4) . ?
N00V C36 1.129(5) . ?
C17 C16 1.398(4) . ?
C17 C21 1.402(4) . ?
C18 H18 0.9500 . ?
C18 C16 1.388(4) . ?
C18 C19 1.386(5) . ?
C16 C15 1.513(4) . ?
C21 C20 1.381(4) . ?
C21 C22 1.508(4) . ?
C23 C28 1.392(4) . ?
C23 C24 1.394(4) . ?
C23 C22 1.502(4) . ?
C28 C27 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.398(5) . ?
C35 C34 1.395(5) . ?
C35 C30 1.397(5) . ?
C19 C59 1.525(5) . ?
C8 C14 1.410(4) . ?
C8 C10 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C58 1.404(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C10 1.514(4) . ?
C34 C00Y 1.517(5) . ?
C34 C33 1.400(5) . ?
C7 C4 1.496(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(5) . ?
C26 C58 1.385(5) . ?
C27 C29 1.514(5) 2_655 ?
C74 C25 1.513(6) . ?
C74 C25A 1.44(3) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C14 1.513(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(6) . ?
C31 C30 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(5) . ?
C3 C4 1.384(5) . ?
C32 C1 1.537(5) . ?
C32 C33 1.372(6) . ?
C2 H2 0.9500 . ?
C2 C71 1.376(6) . ?
C59 C55A 1.525(9) . ?
C59 C57A 1.525(10) . ?
C59 C56A 1.532(10) . ?
C59 C56 1.500(7) . ?
C59 C57 1.523(7) . ?
C59 C55 1.514(8) . ?
C36 C37 1.459(7) . ?
C83 C12 1.537(5) . ?
C83 C63 1.525(6) . ?
C83 C61 1.494(6) . ?
C83 C65 1.522(6) . ?
C83 C62 1.520(8) . ?
C83 C60 1.524(8) . ?
C83 C64 1.498(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(7) . ?
C5 C4 1.373(5) . ?
C82 C58 1.527(5) . ?
C82 C50 1.504(8) . ?
C82 C52 1.517(7) . ?
C82 C54 1.512(7) . ?
C82 C51 1.502(8) . ?
C82 C53 1.506(8) . ?
C82 C49 1.515(7) . ?
C1 C44 1.491(6) . ?
C1 C46 1.495(7) . ?
C1 C45 1.482(7) . ?
C71 C6 1.361(8) . ?
C71 Br2 1.899(4) . ?
C6 H6 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C41 1.445(8) . ?
C42 C43 1.543(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.476(12) . ?
C30 C29 1.507(5) . ?
C14 C13 1.383(5) . ?
C10 C11 1.388(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.496(12) . ?
C33 H33 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(5) . ?
C39 H39 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Br3 C78 1.908(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.382(8) . ?
C80 C25 1.378(8) . ?
C79 H79 0.9500 . ?
C79 C78 1.382(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.343(11) . ?
C77 C76 1.377(9) . ?
C76 H76 0.9500 . ?
C76 C25 1.380(7) . ?
N3 C9 1.065(14) . ?
C9 C68 1.48(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.42(4) . ?
C69 C25A 1.41(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.37(3) . ?
C73 C25A 1.37(3) . ?
C72 H72 0.9500 . ?
C72 C78A 1.24(4) . ?
C70 H70 0.9500 . ?
C70 C78A 1.36(4) . ?
C78A Br4 1.90(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 C48 1.14(2) . ?
C48 C47 1.42(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N2 C67 1.137(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.433(7) . ?
N82 C75 1.09(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C75 1.433(10) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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 97.74(13) . . ?
O1 Ti1 O3 99.86(11) . . ?
O1 Ti1 O6 87.72(12) . . ?
O1 Ti1 O9 169.46(13) . . ?
O1 Ti1 N00V 89.81(14) . . ?
O2 Ti1 O3 100.94(11) . . ?
O2 Ti1 O6 165.24(12) . . ?
O2 Ti1 O9 88.63(12) . . ?
O2 Ti1 N00V 88.32(13) . . ?
O3 Ti1 O6 91.55(9) . . ?
O3 Ti1 O9 87.09(9) . . ?
O3 Ti1 N00V 165.49(11) . . ?
O6 Ti1 N00V 77.96(12) . . ?
O9 Ti1 O6 84.15(11) . . ?
O9 Ti1 N00V 81.95(12) . . ?
O4 Ti2 O3 91.83(9) . . ?
O4 Ti2 O5 88.87(10) . . ?
O4 Ti2 O006 99.23(10) . . ?
O4 Ti2 O8 170.12(10) . . ?
O5 Ti2 O3 87.70(8) . . ?
O5 Ti2 O8 83.89(9) . . ?
O006 Ti2 O3 82.98(9) . . ?
O006 Ti2 O5 167.82(9) . . ?
O006 Ti2 O8 86.92(9) . . ?
O7 Ti2 O3 166.23(9) . . ?
O7 Ti2 O4 101.90(9) . . ?
O7 Ti2 O5 91.55(9) . . ?
O7 Ti2 O006 95.62(9) . . ?
O7 Ti2 O8 85.07(9) . . ?
O8 Ti2 O3 81.18(8) . . ?
C39 O1 Ti1 163.5(5) . . ?
C42 O2 Ti1 143.4(4) . . ?
Ti1 O3 Ti2 126.85(11) . . ?
C35 O3 Ti1 118.06(17) 2_655 . ?
C35 O3 Ti2 115.09(18) 2_655 . ?
C28 O4 Ti2 159.4(2) . . ?
C7 O5 Ti2 141.8(2) . . ?
C8 O006 Ti2 136.31(19) 2_655 . ?
C7 O6 Ti1 130.9(2) . . ?
C17 O7 Ti2 142.13(18) 2_655 . ?
C74 O8 Ti2 135.6(2) . . ?
C74 O9 Ti1 132.2(2) . . ?
C36 N00V Ti1 171.7(4) . . ?
O7 C17 C16 120.1(3) 2_655 . ?
O7 C17 C21 119.2(3) 2_655 . ?
C16 C17 C21 120.6(3) . . ?
C16 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C19 C18 C16 122.8(3) . . ?
C17 C16 C15 121.7(3) . . ?
C18 C16 C17 118.1(3) . . ?
C18 C16 C15 120.1(3) . . ?
C17 C21 C22 118.1(3) . . ?
C20 C21 C17 119.1(3) . . ?
C20 C21 C22 122.6(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C22 120.4(3) . . ?
C24 C23 C22 121.3(3) . . ?
O4 C28 C23 119.5(3) . . ?
O4 C28 C27 119.5(3) . . ?
C23 C28 C27 121.0(3) . . ?
C21 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
O3 C35 C34 120.5(3) 2_655 . ?
O3 C35 C30 118.9(3) 2_655 . ?
C34 C35 C30 120.6(3) . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 C59 120.6(3) . . ?
C20 C19 C59 121.8(3) . . ?
O006 C8 C14 119.3(3) 2_655 . ?
O006 C8 C10 120.0(3) 2_655 . ?
C10 C8 C14 120.6(3) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C58 122.5(3) . . ?
C58 C24 H24 118.8 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C16 C15 C10 110.2(2) . . ?
H15A C15 H15B 108.1 . . ?
C10 C15 H15A 109.6 . . ?
C10 C15 H15B 109.6 . . ?
C35 C34 C00Y 122.6(3) . . ?
C35 C34 C33 117.9(3) . . ?
C33 C34 C00Y 119.5(3) . . ?
O5 C7 O6 124.5(3) . . ?
O5 C7 C4 117.6(3) . . ?
O6 C7 C4 117.9(3) . . ?
C27 C26 H26 118.7 . . ?
C58 C26 H26 118.7 . . ?
C58 C26 C27 122.7(3) . . ?
C28 C27 C29 120.6(3) . 2_655 ?
C26 C27 C28 118.3(3) . . ?
C26 C27 C29 121.1(3) . 2_655 ?
O8 C74 O9 125.1(3) . . ?
O8 C74 C25 115.6(3) . . ?
O8 C74 C25A 120.7(9) . . ?
O9 C74 C25 119.1(3) . . ?
O9 C74 C25A 106.8(10) . . ?
C34 C00Y H00A 108.1 . . ?
C34 C00Y H00B 108.1 . . ?
H00A C00Y H00B 107.3 . . ?
C14 C00Y C34 116.8(3) . . ?
C14 C00Y H00A 108.1 . . ?
C14 C00Y H00B 108.1 . . ?
C21 C22 H22A 107.6 . . ?
C21 C22 H22B 107.6 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
H22A C22 H22B 107.1 . . ?
C32 C31 H31 118.8 . . ?
C32 C31 C30 122.4(4) . . ?
C30 C31 H31 118.8 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C31 C32 C1 120.5(4) . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 C1 122.0(4) . . ?
C3 C2 H2 121.2 . . ?
C71 C2 C3 117.6(4) . . ?
C71 C2 H2 121.2 . . ?
C19 C59 C55A 115.5(8) . . ?
C19 C59 C57A 109.4(10) . . ?
C19 C59 C56A 103.6(11) . . ?
C55A C59 C57A 107.8(17) . . ?
C55A C59 C56A 86.0(14) . . ?
C57A C59 C56A 133.2(19) . . ?
C56 C59 C19 113.5(4) . . ?
C56 C59 C57 107.5(5) . . ?
C56 C59 C55 109.5(6) . . ?
C57 C59 C19 107.6(4) . . ?
C55 C59 C19 108.6(5) . . ?
C55 C59 C57 110.0(7) . . ?
N00V C36 C37 175.1(5) . . ?
C63 C83 C12 110.4(4) . . ?
C61 C83 C12 108.4(4) . . ?
C61 C83 C63 108.6(6) . . ?
C61 C83 C65 111.1(6) . . ?
C65 C83 C12 113.0(4) . . ?
C65 C83 C63 105.3(6) . . ?
C62 C83 C12 111.2(7) . . ?
C62 C83 C60 101.8(13) . . ?
C60 C83 C12 108.9(7) . . ?
C64 C83 C12 109.0(8) . . ?
C64 C83 C62 110.3(12) . . ?
C64 C83 C60 115.5(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C50 C82 C58 109.7(6) . . ?
C50 C82 C52 105.5(9) . . ?
C50 C82 C54 114.1(11) . . ?
C52 C82 C58 113.1(4) . . ?
C54 C82 C58 108.4(5) . . ?
C54 C82 C52 106.1(8) . . ?
C51 C82 C58 109.5(7) . . ?
C51 C82 C53 108.1(14) . . ?
C51 C82 C49 106.6(10) . . ?
C53 C82 C58 107.5(7) . . ?
C53 C82 C49 113.5(10) . . ?
C49 C82 C58 111.7(5) . . ?
C44 C1 C32 110.9(4) . . ?
C44 C1 C46 108.2(7) . . ?
C46 C1 C32 112.1(4) . . ?
C45 C1 C32 107.6(4) . . ?
C45 C1 C44 111.4(7) . . ?
C45 C1 C46 106.5(8) . . ?
C2 C71 Br2 117.8(4) . . ?
C6 C71 C2 122.0(4) . . ?
C6 C71 Br2 120.2(4) . . ?
C5 C6 H6 120.2 . . ?
C71 C6 C5 119.5(4) . . ?
C71 C6 H6 120.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C42 H42 108.5 . . ?
O2 C42 C41 114.4(5) . . ?
O2 C42 C43 107.2(6) . . ?
C41 C42 H42 108.5 . . ?
C41 C42 C43 109.4(6) . . ?
C43 C42 H42 108.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C35 C30 C29 122.4(3) . . ?
C31 C30 C35 118.3(3) . . ?
C31 C30 C29 119.3(3) . . ?
C8 C14 C00Y 121.1(3) . . ?
C13 C14 C8 117.9(3) . . ?
C13 C14 C00Y 120.9(3) . . ?
C8 C10 C15 120.6(3) . . ?
C8 C10 C11 119.0(3) . . ?
C11 C10 C15 120.2(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C24 C58 C82 121.3(3) . . ?
C26 C58 C24 116.9(3) . . ?
C26 C58 C82 121.8(3) . . ?
C3 C4 C7 120.0(3) . . ?
C5 C4 C7 121.1(4) . . ?
C5 C4 C3 118.9(4) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 C34 122.9(4) . . ?
C32 C33 H33 118.5 . . ?
C27 C29 H29A 109.1 2_655 . ?
C27 C29 H29B 109.1 2_655 . ?
C30 C29 C27 112.3(3) . 2_655 ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C14 C13 H13 118.4 . . ?
C14 C13 C12 123.1(3) . . ?
C12 C13 H13 118.4 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C83 122.5(3) . . ?
C11 C12 C83 120.8(3) . . ?
C11 C12 C13 116.7(3) . . ?
O1 C39 C38 114.4(7) . . ?
O1 C39 C40 107.7(8) . . ?
O1 C39 H39 104.6 . . ?
C38 C39 C40 119.4(8) . . ?
C38 C39 H39 104.6 . . ?
C40 C39 H39 104.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C79 C80 H80 119.7 . . ?
C25 C80 H80 119.7 . . ?
C25 C80 C79 120.5(6) . . ?
C80 C79 H79 121.0 . . ?
C78 C79 C80 118.0(7) . . ?
C78 C79 H79 121.0 . . ?
C78 C77 H77 120.2 . . ?
C78 C77 C76 119.5(6) . . ?
C76 C77 H77 120.2 . . ?
C79 C78 Br3 118.4(7) . . ?
C77 C78 Br3 119.3(6) . . ?
C77 C78 C79 122.3(6) . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C25 120.1(6) . . ?
C25 C76 H76 120.0 . . ?
C80 C25 C74 120.3(4) . . ?
C80 C25 C76 119.5(5) . . ?
C76 C25 C74 120.1(4) . . ?
N3 C9 C68 176.3(19) . . ?
C9 C68 H68A 109.5 . . ?
C9 C68 H68B 109.5 . . ?
C9 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69 121.0 . . ?
C25A C69 H69 121.0 . . ?
C25A C69 C70 118(2) . . ?
C72 C73 H73 121.1 . . ?
C25A C73 H73 121.1 . . ?
C25A C73 C72 118(2) . . ?
C73 C72 H72 116.2 . . ?
C78A C72 C73 128(3) . . ?
C78A C72 H72 116.2 . . ?
C69 C70 H70 119.8 . . ?
C78A C70 C69 120(3) . . ?
C78A C70 H70 119.8 . . ?
C72 C78A C70 118(3) . . ?
C72 C78A Br4 126(2) . . ?
C70 C78A Br4 116(2) . . ?
C69 C25A C74 124.3(18) . . ?
C73 C25A C74 118.1(19) . . ?
C73 C25A C69 117(2) . . ?
C82 C50 H50A 109.5 . . ?
C82 C50 H50B 109.5 . . ?
C82 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C82 C52 H52A 109.5 . . ?
C82 C52 H52B 109.5 . . ?
C82 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C82 C54 H54A 109.5 . . ?
C82 C54 H54B 109.5 . . ?
C82 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C82 C51 H51A 109.5 . . ?
C82 C51 H51B 109.5 . . ?
C82 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C82 C53 H53A 109.5 . . ?
C82 C53 H53B 109.5 . . ?
C82 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C82 C49 H49A 109.5 . . ?
C82 C49 H49B 109.5 . . ?
C82 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C83 C63 H63A 109.5 . . ?
C83 C63 H63B 109.5 . . ?
C83 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C83 C61 H61A 109.5 . . ?
C83 C61 H61B 109.5 . . ?
C83 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C83 C65 H65A 109.5 . . ?
C83 C65 H65B 109.5 . . ?
C83 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C83 C62 H62A 109.5 . . ?
C83 C62 H62B 109.5 . . ?
C83 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C83 C60 H60A 109.5 . . ?
C83 C60 H60B 109.5 . . ?
C83 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C83 C64 H64A 109.5 . . ?
C83 C64 H64B 109.5 . . ?
C83 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C48 C47 176.6(15) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
N2 C67 C66 178.8(8) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
N82 C75 C81 170(4) . . ?
C59 C55A H55A 109.5 . . ?
C59 C55A H55B 109.5 . . ?
C59 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C59 C57A H57A 109.5 . . ?
C59 C57A H57B 109.5 . . ?
C59 C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C59 C56A H56A 109.5 . . ?
C59 C56A H56B 109.5 . . ?
C59 C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C59 C56 H56D 109.5 . . ?
C59 C56 H56E 109.5 . . ?
C59 C56 H56F 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C59 C57 H57D 109.5 . . ?
C59 C57 H57E 109.5 . . ?
C59 C57 H57F 109.5 . . ?
H57D C57 H57E 109.5 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C59 C55 H55D 109.5 . . ?
C59 C55 H55E 109.5 . . ?
C59 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C1 C44 H44A 109.5 . . ?
C1 C44 H44B 109.5 . . ?
C1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 C46 H46A 109.5 . . ?
C1 C46 H46B 109.5 . . ?
C1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 C45 H45A 109.5 . . ?
C1 C45 H45B 109.5 . . ?
C1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Ti1 O1 C39 C38 39.2(19) . . . . ?
Ti1 O1 C39 C40 174.5(10) . . . . ?
Ti1 O2 C42 C41 -134.7(6) . . . . ?
Ti1 O2 C42 C43 103.8(8) . . . . ?
Ti1 O6 C7 O5 -17.5(5) . . . . ?
Ti1 O6 C7 C4 162.5(2) . . . . ?
Ti1 O9 C74 O8 -42.1(5) . . . . ?
Ti1 O9 C74 C25 132.9(3) . . . . ?
Ti1 O9 C74 C25A 168.0(11) . . . . ?
Ti2 O4 C28 C23 111.6(6) . . . . ?
Ti2 O4 C28 C27 -70.4(7) . . . . ?
Ti2 O5 C7 O6 -18.2(6) . . . . ?
Ti2 O5 C7 C4 161.8(2) . . . . ?
Ti2 O8 C74 O9 6.0(6) . . . . ?
Ti2 O8 C74 C25 -169.1(3) . . . . ?
Ti2 O8 C74 C25A 152.0(14) . . . . ?
O1 Ti1 O2 C42 19.5(6) . . . . ?
O2 Ti1 O1 C39 -140.1(14) . . . . ?
O3 Ti1 O1 C39 117.3(14) . . . . ?
O3 Ti1 O2 C42 121.1(6) . . . . ?
O3 Ti2 O4 C28 67.7(6) . . . . ?
O3 Ti2 O006 C8 102.9(3) . . . 2_655 ?
O3 Ti2 O7 C17 -23.3(6) . . . 2_655 ?
O3 C35 C34 C00Y 3.8(5) 2_655 . . . ?
O3 C35 C34 C33 -175.5(3) 2_655 . . . ?
O3 C35 C30 C31 174.5(3) 2_655 . . . ?
O3 C35 C30 C29 -8.4(5) 2_655 . . . ?
O4 Ti2 O006 C8 -166.4(3) . . . 2_655 ?
O4 Ti2 O7 C17 160.9(3) . . . 2_655 ?
O4 C28 C27 C26 174.8(3) . . . . ?
O4 C28 C27 C29 -4.9(5) . . . 2_655 ?
O5 Ti2 O4 C28 155.4(6) . . . . ?
O5 Ti2 O006 C8 62.5(6) . . . 2_655 ?
O5 Ti2 O7 C17 -110.0(3) . . . 2_655 ?
O5 C7 C4 C3 3.7(5) . . . . ?
O5 C7 C4 C5 -176.3(4) . . . . ?
O006 Ti2 O4 C28 -15.5(6) . . . . ?
O006 Ti2 O7 C17 60.2(3) . . . 2_655 ?
O006 C8 C14 C00Y 3.0(5) 2_655 . . . ?
O006 C8 C14 C13 179.9(3) 2_655 . . . ?
O006 C8 C10 C15 -4.9(4) 2_655 . . . ?
O006 C8 C10 C11 -179.7(3) 2_655 . . . ?
O6 Ti1 O1 C39 26.1(14) . . . . ?
O6 Ti1 O2 C42 -91.5(7) . . . . ?
O6 C7 C4 C3 -176.3(3) . . . . ?
O6 C7 C4 C5 3.7(5) . . . . ?
O7 Ti2 O4 C28 -113.3(6) . . . . ?
O7 Ti2 O006 C8 -63.3(3) . . . 2_655 ?
O7 C17 C16 C18 -179.6(3) 2_655 . . . ?
O7 C17 C16 C15 4.2(4) 2_655 . . . ?
O7 C17 C21 C20 179.2(3) 2_655 . . . ?
O7 C17 C21 C22 -5.7(4) 2_655 . . . ?
O8 Ti2 O006 C8 21.4(3) . . . 2_655 ?
O8 Ti2 O7 C17 -26.2(3) . . . 2_655 ?
O8 C74 C25 C80 -6.9(6) . . . . ?
O8 C74 C25 C76 171.7(5) . . . . ?
O8 C74 C25A C69 -170(2) . . . . ?
O8 C74 C25A C73 6(3) . . . . ?
O9 Ti1 O1 C39 -13.4(17) . . . . ?
O9 Ti1 O2 C42 -152.1(6) . . . . ?
O9 C74 C25 C80 177.7(5) . . . . ?
O9 C74 C25 C76 -3.7(7) . . . . ?
O9 C74 C25A C69 -18(3) . . . . ?
O9 C74 C25A C73 158(2) . . . . ?
N00V Ti1 O1 C39 -51.8(14) . . . . ?
N00V Ti1 O2 C42 -70.1(6) . . . . ?
C17 C16 C15 C10 88.3(3) . . . . ?
C17 C21 C20 C19 0.6(4) . . . . ?
C17 C21 C22 C23 146.9(3) . . . . ?
C18 C16 C15 C10 -87.8(3) . . . . ?
C18 C19 C59 C55A 3.4(10) . . . . ?
C18 C19 C59 C57A -118.4(19) . . . . ?
C18 C19 C59 C56A 95.4(13) . . . . ?
C18 C19 C59 C56 173.9(4) . . . . ?
C18 C19 C59 C57 -67.3(6) . . . . ?
C18 C19 C59 C55 51.8(7) . . . . ?
C16 C17 C21 C20 -0.7(4) . . . . ?
C16 C17 C21 C22 174.5(3) . . . . ?
C16 C18 C19 C20 -0.2(5) . . . . ?
C16 C18 C19 C59 -179.4(3) . . . . ?
C16 C15 C10 C8 -91.3(3) . . . . ?
C16 C15 C10 C11 83.4(4) . . . . ?
C21 C17 C16 C18 0.3(4) . . . . ?
C21 C17 C16 C15 -175.9(3) . . . . ?
C21 C20 C19 C18 -0.2(5) . . . . ?
C21 C20 C19 C59 179.0(3) . . . . ?
C23 C28 C27 C26 -7.2(5) . . . . ?
C23 C28 C27 C29 173.0(3) . . . 2_655 ?
C23 C24 C58 C26 -4.0(6) . . . . ?
C23 C24 C58 C82 178.7(4) . . . . ?
C28 C23 C24 C58 -1.5(5) . . . . ?
C28 C23 C22 C21 -92.5(4) . . . . ?
C20 C21 C22 C23 -38.2(4) . . . . ?
C20 C19 C59 C55A -175.7(9) . . . . ?
C20 C19 C59 C57A 62.5(19) . . . . ?
C20 C19 C59 C56A -83.7(13) . . . . ?
C20 C19 C59 C56 -5.2(6) . . . . ?
C20 C19 C59 C57 113.6(6) . . . . ?
C20 C19 C59 C55 -127.3(6) . . . . ?
C35 C34 C00Y C14 94.3(4) . . . . ?
C35 C34 C33 C32 -1.2(5) . . . . ?
C35 C30 C29 C27 -100.9(4) . . . 2_655 ?
C19 C18 C16 C17 0.2(4) . . . . ?
C19 C18 C16 C15 176.4(3) . . . . ?
C8 C14 C13 C12 -1.9(6) . . . . ?
C8 C10 C11 C12 1.6(5) . . . . ?
C24 C23 C28 O4 -174.8(3) . . . . ?
C24 C23 C28 C27 7.2(5) . . . . ?
C24 C23 C22 C21 92.8(4) . . . . ?
C15 C10 C11 C12 -173.2(3) . . . . ?
C34 C35 C30 C31 -7.2(5) . . . . ?
C34 C35 C30 C29 169.8(3) . . . . ?
C34 C00Y C14 C8 -46.5(4) . . . . ?
C34 C00Y C14 C13 136.7(4) . . . . ?
C27 C26 C58 C24 4.1(6) . . . . ?
C27 C26 C58 C82 -178.7(4) . . . . ?
C00Y C34 C33 C32 179.4(3) . . . . ?
C00Y C14 C13 C12 175.0(3) . . . . ?
C22 C21 C20 C19 -174.3(3) . . . . ?
C22 C23 C28 O4 10.3(5) . . . . ?
C22 C23 C28 C27 -167.6(3) . . . . ?
C22 C23 C24 C58 173.3(3) . . . . ?
C31 C32 C1 C44 -46.9(7) . . . . ?
C31 C32 C1 C46 -168.0(7) . . . . ?
C31 C32 C1 C45 75.2(7) . . . . ?
C31 C32 C33 C34 -2.7(6) . . . . ?
C31 C30 C29 C27 76.1(4) . . . 2_655 ?
C3 C2 C71 C6 -3.2(8) . . . . ?
C3 C2 C71 Br2 175.4(3) . . . . ?
C32 C31 C30 C35 3.2(5) . . . . ?
C32 C31 C30 C29 -174.0(3) . . . . ?
C2 C3 C4 C7 179.5(4) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C2 C71 C6 C5 0.6(9) . . . . ?
C1 C32 C33 C34 175.3(3) . . . . ?
C6 C5 C4 C7 177.7(5) . . . . ?
C6 C5 C4 C3 -2.3(7) . . . . ?
C30 C35 C34 C00Y -174.4(3) . . . . ?
C30 C35 C34 C33 6.2(5) . . . . ?
C30 C31 C32 C1 -176.3(4) . . . . ?
C30 C31 C32 C33 1.7(6) . . . . ?
C14 C8 C10 C15 172.9(3) . . . . ?
C14 C8 C10 C11 -1.9(5) . . . . ?
C14 C13 C12 C83 -176.1(4) . . . . ?
C14 C13 C12 C11 1.6(6) . . . . ?
C10 C8 C14 C00Y -174.9(3) . . . . ?
C10 C8 C14 C13 2.1(5) . . . . ?
C10 C11 C12 C83 176.4(3) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C58 C26 C27 C28 1.4(6) . . . . ?
C58 C26 C27 C29 -178.9(4) . . . 2_655 ?
C4 C3 C2 C71 3.2(6) . . . . ?
C4 C5 C6 C71 2.3(9) . . . . ?
C33 C34 C00Y C14 -86.4(4) . . . . ?
C33 C32 C1 C44 135.2(6) . . . . ?
C33 C32 C1 C46 14.1(8) . . . . ?
C33 C32 C1 C45 -102.8(7) . . . . ?
Br2 C71 C6 C5 -178.1(5) . . . . ?
C80 C79 C78 Br3 -177.4(5) . . . . ?
C80 C79 C78 C77 1.8(11) . . . . ?
C79 C80 C25 C74 179.0(6) . . . . ?
C79 C80 C25 C76 0.4(9) . . . . ?
C77 C76 C25 C74 -177.6(5) . . . . ?
C77 C76 C25 C80 1.0(9) . . . . ?
C78 C77 C76 C25 -1.0(11) . . . . ?
C76 C77 C78 Br3 178.7(5) . . . . ?
C76 C77 C78 C79 -0.5(12) . . . . ?
C25 C80 C79 C78 -1.8(11) . . . . ?
C69 C70 C78A C72 4(5) . . . . ?
C69 C70 C78A Br4 -176(2) . . . . ?
C73 C72 C78A C70 2(5) . . . . ?
C73 C72 C78A Br4 -178(2) . . . . ?
C72 C73 C25A C74 179(2) . . . . ?
C72 C73 C25A C69 -4(4) . . . . ?
C70 C69 C25A C74 -175(2) . . . . ?
C70 C69 C25A C73 9(4) . . . . ?
C25A C69 C70 C78A -9(4) . . . . ?
C25A C73 C72 C78A -1(5) . . . . ?
C50 C82 C58 C24 -121.4(10) . . . . ?
C50 C82 C58 C26 61.5(11) . . . . ?
C52 C82 C58 C24 -3.9(9) . . . . ?
C52 C82 C58 C26 179.0(8) . . . . ?
C54 C82 C58 C24 113.5(9) . . . . ?
C54 C82 C58 C26 -63.7(9) . . . . ?
C51 C82 C58 C24 -53.5(12) . . . . ?
C51 C82 C58 C26 129.3(12) . . . . ?
C53 C82 C58 C24 63.6(11) . . . . ?
C53 C82 C58 C26 -113.5(11) . . . . ?
C49 C82 C58 C24 -171.3(9) . . . . ?
C49 C82 C58 C26 11.5(10) . . . . ?
C63 C83 C12 C13 -43.7(7) . . . . ?
C63 C83 C12 C11 138.6(5) . . . . ?
C61 C83 C12 C13 75.1(6) . . . . ?
C61 C83 C12 C11 -102.6(5) . . . . ?
C65 C83 C12 C13 -161.4(6) . . . . ?
C65 C83 C12 C11 21.0(7) . . . . ?
C62 C83 C12 C13 16.0(11) . . . . ?
C62 C83 C12 C11 -161.6(11) . . . . ?
C60 C83 C12 C13 127.5(11) . . . . ?
C60 C83 C12 C11 -50.2(11) . . . . ?
C64 C83 C12 C13 -105.8(12) . . . . ?
C64 C83 C12 C11 76.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti6-5
_database_code_depnum_ccdc_archive 'CCDC 2019354'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti6-5               
; 
PROBLEM: Short Inter D...A Contact  O2AA     ..O7A      .       2.67 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise
[I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered
structures. It would rule out all macromolecular structures. A limit on data parameter ratio that
properly takes into account the number of restraints / constraints and the redundancy of the
measurements would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT242_Ti6-5               
; 
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of       C20 Check 
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure. 
In particular the disordered tert-butyl groups are very dynamic.
;
_vrf_PLAT341_Ti6-5               
; 
PROBLEM:   Low Bond Precision on  C-C Bonds ...............    0.02303 Ang.  
RESPONSE:These alerts are generated because there is a large amount of disorder in the structure 
In particular the disordered tert-butyl groups and Isopropanol groups are very dynamic. 
Low Bond Precision on C-C Bonds are to be expected.
;
_vrf_PLAT412_Ti6-5               
; 
PROBLEM:   Short Intra XH3 .. XHn     H78A     ..H80B     .       1.76 Ang.  
                                                      x,y,z  =      1_555 Check .  
RESPONSE: C78 and C80 are derived from the disordered tert butyl group,
 and the distance between the two carbon atoms is relatively close.
;
# end Validation Reply Form
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H97 O15 Ti3, C27 H53 O12.518 Ti3'
_chemical_formula_sum            'C95 H150 O27.52 Ti6'
_chemical_formula_weight         2019.86
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.419(5)
_cell_length_b                   19.356(6)
_cell_length_c                   20.165(7)
_cell_angle_alpha                84.214(19)
_cell_angle_beta                 70.821(18)
_cell_angle_gamma                86.94(2)
_cell_volume                     5654(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_unetI/netI     0.2109
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27554
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        21.000
_diffrn_reflns_theta_max         21.000
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4976
_reflns_number_total             12006
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         12006
_refine_ls_number_restraints     338
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C84-C86
 1.45 with sigma of 0.01
 C84-C85
 1.45 with sigma of 0.01
 C63-C88
 1.45 with sigma of 0.01
 C20-C18 \\sim C20-C19 \\sim C20-C17
 with sigma of 0.01
 C52-C49 \\sim C52-C51 \\sim C52-C50
 with sigma of 0.01
 C47-C44 \\sim C47-C46 \\sim C47-C45
 with sigma of 0.01
 C55-C54 \\sim C55-C6 \\sim C55-C56
 with sigma of 0.01
 C77-C80 \\sim C77-C79 \\sim C77-C78
 with sigma of 0.01
 C1-C2 \\sim C1-C3 \\sim C1-C4
 with sigma of 0.01
3. Rigid bond restraints
 C72, C71
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C59, C61A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C86, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C61, C59
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C88, C63
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C72 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C59 \\sim C61A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C86 \\sim C84: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C61 \\sim C59: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C88 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O24) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(O20) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(O23A) \\sim Ueq,
Uanis(O17) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(Ti1)=Sof(Ti4)=Sof(O20)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(O18)=
 Sof(O17)=Sof(O23A)=Sof(O12A)=Sof(O24)=1-FVAR(1)
 Sof(Ti2)=Sof(O21)=Sof(Ti5)=Sof(O16)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(O19)=Sof(O23)=Sof(O25)=FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(2)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(2)
 Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(3)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(3)
 Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(4)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C71(H71), C75(H75)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C28(H28A,H28B), C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 C57(H57), C9(H9), C12(H12), C14(H14), C23(H23), C25(H25), C35(H35), C37(H37)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C01Z(H01A,H01B,H01C), C19(H19A,H19B,H19C), C02R(H02A,
 H02B,H02C), C02M(H02D,H02E,H02F), C17(H17A,H17B,H17C), C50(H50A,H50B,H50C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C6(H6A,H6B,H6C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C80(H80A,H80B,
 H80C), C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C89(H89A,H89B,H89C), C2(H2A,
 H2B,H2C), C4(H4A,H4B,H4C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C3(H3A,H3B,H3C), C85(H85A,H85B,H85C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C83A(H83D,H83E,H83F), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C61A(H61D,H61E,
 H61F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ti6 Ti 0.30314(16) 0.25385(11) 0.35923(12) 0.0646(8) Uani 1 1 d . . . . .
Ti7 Ti 0.50095(15) 0.33812(10) 0.36006(10) 0.0501(7) Uani 1 1 d . . . . .
Ti8 Ti 0.31443(14) 0.42456(10) 0.39845(10) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.3029(7) 0.2677(5) 0.2727(5) 0.104(3) Uani 1 1 d . . . . .
O2 O 0.4142(7) 0.1898(5) 0.3388(5) 0.092(3) Uani 1 1 d . . . . .
O3 O 0.5234(6) 0.2359(4) 0.3663(4) 0.063(2) Uani 1 1 d . . . . .
O4 O 0.3637(5) 0.3268(3) 0.3719(3) 0.049(2) Uani 1 1 d . . . . .
O5 O 0.1779(7) 0.2938(6) 0.3986(6) 0.102(4) Uani 1 1 d . . . . .
O6 O 0.2695(8) 0.2030(5) 0.4611(5) 0.111(4) Uani 1 1 d . . . . .
O7 O 0.2290(7) 0.1603(5) 0.3785(7) 0.096(3) Uani 1 1 d . . . . .
O8 O 0.4513(6) 0.3237(4) 0.4683(4) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.3175(6) 0.3836(4) 0.4967(4) 0.058(2) Uani 1 1 d . . . . .
O10 O 0.1852(6) 0.3947(5) 0.4344(5) 0.073(3) Uani 1 1 d . . . . .
O11 O 0.2922(5) 0.5073(4) 0.4329(3) 0.051(2) Uani 1 1 d . . . . .
O12 O 0.3063(5) 0.4509(4) 0.3117(4) 0.060(2) Uani 1 1 d . . . . .
O13 O 0.6115(5) 0.3577(4) 0.3667(4) 0.054(2) Uani 1 1 d . . . . .
O14 O 0.5359(5) 0.3469(4) 0.2663(4) 0.058(2) Uani 1 1 d . . . . .
O15 O 0.4480(5) 0.4336(3) 0.3703(4) 0.047(2) Uani 1 1 d . . . . .
C01T C 0.1400(11) 0.3469(10) 0.4318(7) 0.071(4) Uani 1 1 d . . . . .
C20 C 0.4916(13) 0.6749(8) 0.1285(8) 0.113(6) Uani 1 1 d D . . . .
C18 C 0.4441(15) 0.7445(10) 0.1442(12) 0.204(10) Uani 1 1 d D U . . .
H18A H 0.428554 0.749842 0.193625 0.307 Uiso 1 1 calc R U . . .
H18B H 0.389223 0.747121 0.131470 0.307 Uiso 1 1 calc R U . . .
H18C H 0.484471 0.780887 0.117562 0.307 Uiso 1 1 calc R U . . .
C01X C 0.0369(10) 0.3474(9) 0.4675(9) 0.088(5) Uani 1 1 d . . . . .
C01Z C 0.4964(9) 0.4961(7) 0.3526(7) 0.086(4) Uani 1 1 d . . . . .
H01A H 0.530789 0.499359 0.384108 0.128 Uiso 1 1 calc R U . . .
H01B H 0.453714 0.534631 0.356564 0.128 Uiso 1 1 calc R U . . .
H01C H 0.537680 0.496863 0.305069 0.128 Uiso 1 1 calc R U . . .
C19 C 0.5851(16) 0.6715(13) 0.1390(13) 0.215(11) Uani 1 1 d D U . . .
H19A H 0.627914 0.698153 0.100660 0.322 Uiso 1 1 calc R U . . .
H19B H 0.606399 0.624051 0.140572 0.322 Uiso 1 1 calc R U . . .
H19C H 0.579824 0.690175 0.182565 0.322 Uiso 1 1 calc R U . . .
C02R C 0.0227(14) 0.3158(12) 0.5401(10) 0.177(9) Uani 1 1 d . U . . .
H02A H -0.037441 0.328384 0.569981 0.266 Uiso 1 1 calc R U . . .
H02B H 0.068123 0.332259 0.557421 0.266 Uiso 1 1 calc R U . . .
H02C H 0.028240 0.266157 0.539912 0.266 Uiso 1 1 calc R U . . .
C02M C -0.0080(13) 0.3073(14) 0.4273(14) 0.223(13) Uani 1 1 d . . . . .
H02D H -0.009677 0.258984 0.444078 0.335 Uiso 1 1 calc R U . . .
H02E H 0.026666 0.312489 0.377942 0.335 Uiso 1 1 calc R U . . .
H02F H -0.069496 0.324843 0.434320 0.335 Uiso 1 1 calc R U . . .
C17 C 0.5105(16) 0.6715(11) 0.0499(10) 0.202(10) Uani 1 1 d D U . . .
H17A H 0.453820 0.665500 0.041282 0.303 Uiso 1 1 calc R U . . .
H17B H 0.551554 0.633108 0.033966 0.303 Uiso 1 1 calc R U . . .
H17C H 0.538008 0.713933 0.024745 0.303 Uiso 1 1 calc R U . . .
C92 C 0.4359(10) 0.6159(8) 0.1731(7) 0.073(4) Uani 1 1 d . . . . .
C57 C 0.3596(11) 0.6254(6) 0.2293(8) 0.073(4) Uani 1 1 d . . . . .
H57 H 0.338684 0.670628 0.238157 0.087 Uiso 1 1 calc R U . . .
C5 C 0.3115(9) 0.5714(8) 0.2740(6) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.3428(9) 0.5044(7) 0.2620(7) 0.051(3) Uani 1 1 d . . . . .
C8 C 0.4145(9) 0.4924(6) 0.2030(7) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.4593(9) 0.5484(8) 0.1609(6) 0.068(4) Uani 1 1 d . . . . .
H9 H 0.508972 0.539660 0.121257 0.082 Uiso 1 1 calc R U . . .
C10 C 0.4410(9) 0.4195(6) 0.1783(6) 0.060(4) Uani 1 1 d . . . . .
H10A H 0.410759 0.385477 0.216540 0.072 Uiso 1 1 calc R U . . .
H10B H 0.418343 0.414432 0.139506 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5439(11) 0.4040(6) 0.1545(6) 0.062(4) Uani 1 1 d . . . . .
C12 C 0.6000(11) 0.4252(6) 0.0862(7) 0.063(4) Uani 1 1 d . . . . .
H12 H 0.571819 0.444424 0.054116 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6939(11) 0.4193(7) 0.0634(7) 0.066(4) Uani 1 1 d . . . . .
C14 C 0.7305(9) 0.3864(7) 0.1107(7) 0.068(4) Uani 1 1 d . . . . .
H14 H 0.794124 0.380900 0.096613 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6817(10) 0.3603(6) 0.1780(6) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.5870(10) 0.3719(6) 0.1994(7) 0.058(4) Uani 1 1 d . . . . .
C50 C 0.7969(16) 0.3927(10) -0.0555(10) 0.182(9) Uani 1 1 d D U . . .
H50A H 0.823237 0.412249 -0.103290 0.273 Uiso 1 1 calc R U . . .
H50B H 0.753227 0.358351 -0.053546 0.273 Uiso 1 1 calc R U . . .
H50C H 0.844581 0.371421 -0.039035 0.273 Uiso 1 1 calc R U . . .
C49 C 0.7027(14) 0.4938(12) -0.0479(11) 0.209(10) Uani 1 1 d D U . . .
H49A H 0.668420 0.467603 -0.068388 0.314 Uiso 1 1 calc R U . . .
H49B H 0.745882 0.522130 -0.084353 0.314 Uiso 1 1 calc R U . . .
H49C H 0.661402 0.522862 -0.015008 0.314 Uiso 1 1 calc R U . . .
C51 C 0.8169(15) 0.4929(12) -0.0031(10) 0.193(9) Uani 1 1 d D U . . .
H51A H 0.784996 0.532729 0.019120 0.290 Uiso 1 1 calc R U . . .
H51B H 0.859378 0.507629 -0.048509 0.290 Uiso 1 1 calc R U . . .
H51C H 0.849718 0.468986 0.025644 0.290 Uiso 1 1 calc R U . . .
C52 C 0.7514(12) 0.4468(8) -0.0116(7) 0.093(5) Uani 1 1 d D . . . .
C21 C 0.7288(8) 0.3247(6) 0.2301(6) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.688603 0.289787 0.261354 0.070 Uiso 1 1 calc R U . . .
H21B H 0.785023 0.301391 0.203743 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7518(9) 0.3768(6) 0.2746(7) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.8306(9) 0.4153(8) 0.2486(7) 0.070(4) Uani 1 1 d . . . . .
H23 H 0.868616 0.410151 0.202745 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8567(9) 0.4623(7) 0.2878(8) 0.068(4) Uani 1 1 d . . . . .
C25 C 0.7949(10) 0.4692(6) 0.3537(7) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.807452 0.500685 0.381046 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6904(8) 0.3897(6) 0.3414(7) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.7179(9) 0.4332(6) 0.3807(6) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.6564(8) 0.4427(5) 0.4557(6) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.656333 0.490856 0.465083 0.066 Uiso 1 1 calc R U . . .
H28B H 0.593871 0.430895 0.461192 0.066 Uiso 1 1 calc R U . . .
C29 C 0.9429(11) 0.5037(10) 0.2493(9) 0.100(5) Uani 1 1 d . . . . .
C30 C 0.9283(12) 0.5536(10) 0.1920(9) 0.163(9) Uani 1 1 d . . . . .
H30A H 0.929896 0.528727 0.152729 0.244 Uiso 1 1 calc R U . . .
H30B H 0.975984 0.587294 0.177048 0.244 Uiso 1 1 calc R U . . .
H30C H 0.869716 0.576847 0.209334 0.244 Uiso 1 1 calc R U . . .
C31 C 1.0269(11) 0.4555(9) 0.2265(10) 0.139(7) Uani 1 1 d . . . . .
H31A H 1.026438 0.421691 0.264911 0.209 Uiso 1 1 calc R U . . .
H31B H 1.081703 0.482164 0.213296 0.209 Uiso 1 1 calc R U . . .
H31C H 1.025545 0.432250 0.187028 0.209 Uiso 1 1 calc R U . . .
C32 C 0.9613(11) 0.5482(10) 0.3038(10) 0.145(7) Uani 1 1 d . . . . .
H32A H 0.904267 0.567157 0.332711 0.217 Uiso 1 1 calc R U . . .
H32B H 1.001548 0.585317 0.279050 0.217 Uiso 1 1 calc R U . . .
H32C H 0.989529 0.519342 0.332898 0.217 Uiso 1 1 calc R U . . .
C33 C 0.2277(9) 0.5874(6) 0.3353(7) 0.061(4) Uani 1 1 d . . . . .
H33A H 0.187400 0.619341 0.318372 0.073 Uiso 1 1 calc R U . . .
H33B H 0.194656 0.544961 0.355199 0.073 Uiso 1 1 calc R U . . .
C34 C 0.2517(7) 0.6190(7) 0.3922(6) 0.046(3) Uani 1 1 d . . . . .
C35 C 0.2491(8) 0.6897(8) 0.3988(7) 0.059(4) Uani 1 1 d . . . . .
H35 H 0.229103 0.719243 0.367184 0.071 Uiso 1 1 calc R U . . .
C36 C 0.2743(9) 0.7194(7) 0.4495(8) 0.068(4) Uani 1 1 d . . . . .
C37 C 0.3067(8) 0.6743(7) 0.4952(6) 0.057(3) Uani 1 1 d . . . . .
H37 H 0.326841 0.692515 0.528419 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3094(7) 0.6036(7) 0.4921(6) 0.046(3) Uani 1 1 d . . . . .
C39 C 0.2848(7) 0.5763(7) 0.4399(6) 0.044(3) Uani 1 1 d . . . . .
C40 C 0.2687(12) 0.7992(7) 0.4536(8) 0.088(5) Uani 1 1 d . . . . .
C41 C 0.2665(18) 0.8179(10) 0.5223(13) 0.206(10) Uani 1 1 d . U . . .
H41A H 0.209249 0.804150 0.556968 0.308 Uiso 1 1 calc R U . . .
H41B H 0.272579 0.867184 0.520480 0.308 Uiso 1 1 calc R U . . .
H41C H 0.316295 0.794545 0.534681 0.308 Uiso 1 1 calc R U . . .
C42 C 0.1931(14) 0.8351(9) 0.4329(13) 0.176(10) Uani 1 1 d . . . . .
H42A H 0.172392 0.806050 0.405533 0.264 Uiso 1 1 calc R U . . .
H42B H 0.214599 0.877990 0.405421 0.264 Uiso 1 1 calc R U . . .
H42C H 0.143093 0.844669 0.474498 0.264 Uiso 1 1 calc R U . . .
C43 C 0.3533(15) 0.8287(11) 0.3970(13) 0.203(10) Uani 1 1 d . U . . .
H43A H 0.404862 0.823431 0.413896 0.305 Uiso 1 1 calc R U . . .
H43B H 0.342697 0.877110 0.385593 0.305 Uiso 1 1 calc R U . . .
H43C H 0.365914 0.804286 0.355559 0.305 Uiso 1 1 calc R U . . .
C54 C 0.4024(14) 0.3515(10) 0.6226(9) 0.161(8) Uani 1 1 d D U . . .
H54A H 0.376628 0.397768 0.625430 0.242 Uiso 1 1 calc R U . . .
H54B H 0.466636 0.353176 0.595995 0.242 Uiso 1 1 calc R U . . .
H54C H 0.394541 0.330175 0.669255 0.242 Uiso 1 1 calc R U . . .
C56 C 0.2525(11) 0.3120(12) 0.6251(9) 0.186(10) Uani 1 1 d D . . . .
H56A H 0.238635 0.282069 0.668028 0.279 Uiso 1 1 calc R U . . .
H56B H 0.220653 0.296632 0.595707 0.279 Uiso 1 1 calc R U . . .
H56C H 0.233167 0.358700 0.635808 0.279 Uiso 1 1 calc R U . . .
C6 C 0.3936(14) 0.2370(8) 0.5885(9) 0.178(10) Uani 1 1 d D . . . .
H6A H 0.454784 0.235768 0.555514 0.268 Uiso 1 1 calc R U . . .
H6B H 0.355855 0.206137 0.576084 0.268 Uiso 1 1 calc R U . . .
H6C H 0.395267 0.222521 0.635094 0.268 Uiso 1 1 calc R U . . .
C55 C 0.3544(8) 0.3097(6) 0.5869(6) 0.063(4) Uani 1 1 d D . . . .
C48 C 0.3723(11) 0.3414(7) 0.5125(7) 0.057(4) Uani 1 1 d . . . . .
C44 C 0.6317(10) 0.1184(9) 0.3317(9) 0.136(7) Uani 1 1 d D . . . .
H44A H 0.650011 0.157229 0.349826 0.204 Uiso 1 1 calc R U . . .
H44B H 0.650315 0.125447 0.281249 0.204 Uiso 1 1 calc R U . . .
H44C H 0.660416 0.076665 0.345360 0.204 Uiso 1 1 calc R U . . .
C45 C 0.5071(13) 0.0927(8) 0.4404(8) 0.148(8) Uani 1 1 d D . . . .
H45A H 0.541925 0.051684 0.447491 0.222 Uiso 1 1 calc R U . . .
H45B H 0.442704 0.083949 0.461897 0.222 Uiso 1 1 calc R U . . .
H45C H 0.523382 0.130230 0.461327 0.222 Uiso 1 1 calc R U . . .
C46 C 0.4915(12) 0.0592(8) 0.3266(10) 0.148(8) Uani 1 1 d D . . . .
H46A H 0.501190 0.075498 0.278190 0.222 Uiso 1 1 calc R U . . .
H46B H 0.427024 0.053410 0.350737 0.222 Uiso 1 1 calc R U . . .
H46C H 0.523385 0.015547 0.328901 0.222 Uiso 1 1 calc R U . . .
C47 C 0.5280(10) 0.1121(7) 0.3615(7) 0.084(4) Uani 1 1 d D . . . .
C53 C 0.4873(12) 0.1839(8) 0.3548(7) 0.068(4) Uani 1 1 d . . . . .
C80 C 0.197(2) 0.1026(13) 0.5616(13) 0.239(12) Uani 1 1 d D U . . .
H80A H 0.210365 0.149387 0.566109 0.358 Uiso 1 1 calc R U . . .
H80B H 0.247798 0.072471 0.562332 0.358 Uiso 1 1 calc R U . . .
H80C H 0.143233 0.087935 0.600170 0.358 Uiso 1 1 calc R U . . .
C77 C 0.1789(15) 0.0998(11) 0.4956(11) 0.138(7) Uani 1 1 d D U . . .
C79 C 0.0862(18) 0.0962(15) 0.4934(15) 0.264(13) Uani 1 1 d D U . . .
H79A H 0.053597 0.060984 0.528390 0.396 Uiso 1 1 calc R U . . .
H79B H 0.088515 0.084950 0.447591 0.396 Uiso 1 1 calc R U . . .
H79C H 0.055254 0.140275 0.502843 0.396 Uiso 1 1 calc R U . . .
C78 C 0.2248(19) 0.0348(12) 0.4733(14) 0.255(13) Uani 1 1 d D U . . .
H78A H 0.281302 0.030401 0.483944 0.382 Uiso 1 1 calc R U . . .
H78B H 0.237761 0.034008 0.423484 0.382 Uiso 1 1 calc R U . . .
H78C H 0.185920 -0.003123 0.497785 0.382 Uiso 1 1 calc R U . . .
C58 C 0.2320(12) 0.1568(8) 0.4433(10) 0.095(6) Uani 1 1 d . . . . .
C59 C 0.268(3) 0.2559(17) 0.2186(17) 0.192(9) Uani 1 1 d . U . . .
C89 C 0.0034(12) 0.4162(13) 0.4600(15) 0.223(13) Uani 1 1 d . . . . .
H89A H -0.062537 0.416774 0.477633 0.335 Uiso 1 1 calc R U . . .
H89B H 0.023727 0.433182 0.411076 0.335 Uiso 1 1 calc R U . . .
H89C H 0.026140 0.445282 0.486153 0.335 Uiso 1 1 calc R U . . .
Ti3 Ti 0.80015(17) 1.01170(13) 0.89705(12) 0.0709(8) Uani 1 1 d . . . . .
Ti2 Ti 0.8276(3) 0.9454(3) 1.0381(3) 0.062(2) Uani 0.482(5) 1 d . . P A 1
O21 O 0.7684(12) 1.0425(9) 1.0601(9) 0.070(5) Uani 0.482(5) 1 d . . P A 1
Ti5 Ti 0.9852(4) 0.9709(2) 1.0927(2) 0.062(2) Uani 0.482(5) 1 d . . P A 1
O16 O 0.8519(12) 0.9365(8) 1.1567(8) 0.076(5) Uani 0.482(5) 1 d . U P A 1
C2 C 0.6236(17) 0.9120(16) 1.2046(16) 0.107(11) Uani 0.482(5) 1 d D U P A 1
H2A H 0.608395 0.958829 1.216851 0.161 Uiso 0.482(5) 1 calc R U P A 1
H2B H 0.589641 0.880263 1.242851 0.161 Uiso 0.482(5) 1 calc R U P A 1
H2C H 0.608264 0.905638 1.163179 0.161 Uiso 0.482(5) 1 calc R U P A 1
O19 O 0.9731(14) 0.9168(9) 1.0231(10) 0.057(5) Uani 0.482(5) 1 d . U P A 1
O23 O 0.8860(10) 0.8269(8) 0.9970(6) 0.038(4) Uani 0.482(5) 1 d . U P A 1
O25 O 1.0167(13) 0.9856(10) 0.8177(9) 0.079(6) Uani 0.482(5) 1 d . U P A 1
Ti1 Ti 0.8881(3) 0.9015(3) 0.9880(2) 0.070(2) Uani 0.518(5) 1 d . . P A 2
Ti4 Ti 1.0451(4) 0.9215(2) 1.0330(2) 0.0655(18) Uani 0.518(5) 1 d . . P A 2
O20 O 0.7667(9) 0.9132(6) 1.1045(7) 0.046(4) Uani 0.518(5) 1 d . U P A 2
C4 C 0.720(2) 0.9143(16) 1.2638(13) 0.117(11) Uani 0.518(5) 1 d D U P A 2
H4A H 0.770618 0.891615 1.275862 0.176 Uiso 0.518(5) 1 calc R U P A 2
H4B H 0.663341 0.897688 1.297035 0.176 Uiso 0.518(5) 1 calc R U P A 2
H4C H 0.723070 0.963522 1.265011 0.176 Uiso 0.518(5) 1 calc R U P A 2
O18 O 1.0621(10) 0.9518(7) 0.9425(7) 0.062(5) Uani 0.518(5) 1 d . . P A 2
O17 O 0.9238(12) 0.9496(8) 1.0655(9) 0.058(5) Uani 0.518(5) 1 d . U P A 2
O23A O 0.9978(12) 0.8237(8) 1.0157(9) 0.090(6) Uani 0.518(5) 1 d . U P A 2
O12A O 0.8293(13) 1.1345(11) 0.9939(10) 0.095(7) Uani 0.518(5) 1 d . . P A 2
O24 O 0.9660(10) 0.8914(8) 0.8855(8) 0.064(5) Uani 0.518(5) 1 d . U P A 2
O26 O 0.8894(9) 0.9567(5) 0.8239(5) 0.096(3) Uani 1 1 d . . . . .
O27 O 0.7178(6) 1.0120(5) 0.8556(5) 0.085(3) Uani 1 1 d . . . . .
O28 O 0.8539(7) 1.0972(5) 0.8355(5) 0.083(3) Uani 1 1 d . . . . .
O29 O 0.7318(7) 1.0788(6) 0.9677(6) 0.094(4) Uani 1 1 d . . . . .
O30 O 0.7597(7) 0.9349(5) 0.9616(5) 0.107(4) Uani 1 1 d . . . . .
O31 O 1.1054(5) 0.9958(4) 1.0557(4) 0.059(2) Uani 1 1 d . . . . .
O32 O 1.0237(7) 0.8733(5) 1.1369(5) 0.092(3) Uani 1 1 d . . . . .
C62 C 1.0922(17) 0.8456(14) 0.7666(13) 0.224(12) Uani 1 1 d . . . B 2
H62A H 1.125970 0.828662 0.722010 0.336 Uiso 1 1 calc R U . B 2
H62B H 1.055567 0.809017 0.796963 0.336 Uiso 1 1 calc R U . B 2
H62C H 1.134225 0.860821 0.787939 0.336 Uiso 1 1 calc R U . B 2
C63 C 1.0243(18) 0.9301(13) 0.6903(12) 0.212(9) Uani 1 1 d D U . C 2
H63A H 0.979997 0.903886 0.679734 0.318 Uiso 1 1 calc R U . C 2
H63B H 1.082368 0.927372 0.653495 0.318 Uiso 1 1 calc R U . C 2
H63C H 1.003825 0.977742 0.693450 0.318 Uiso 1 1 calc R U . C 2
C64 C 1.109(3) 0.964(3) 0.754(3) 0.16(3) Uani 0.41(3) 1 d . U P B 2
H64A H 1.133612 0.953122 0.791727 0.245 Uiso 0.41(3) 1 calc R U P B 2
H64B H 1.077102 1.008257 0.759373 0.245 Uiso 0.41(3) 1 calc R U P B 2
H64C H 1.157525 0.965775 0.709725 0.245 Uiso 0.41(3) 1 calc R U P B 2
C65 C 0.953(3) 0.8463(19) 0.744(2) 0.19(2) Uani 0.59(3) 1 d . U P B 3
H65A H 0.981515 0.801287 0.734715 0.281 Uiso 0.59(3) 1 calc R U P B 3
H65B H 0.934432 0.865414 0.705308 0.281 Uiso 0.59(3) 1 calc R U P B 3
H65C H 0.901009 0.842076 0.786257 0.281 Uiso 0.59(3) 1 calc R U P B 3
C66 C 1.0864(18) 0.8154(12) 1.2886(12) 0.212(10) Uani 1 1 d . U . . .
H66A H 1.110765 0.861035 1.282801 0.318 Uiso 1 1 calc R U . . .
H66B H 1.130565 0.781519 1.296479 0.318 Uiso 1 1 calc R U . . .
H66C H 1.030933 0.812238 1.328370 0.318 Uiso 1 1 calc R U . . .
C67 C 1.0653(11) 0.8016(8) 1.2220(9) 0.091(5) Uani 1 1 d . U . . .
C68 C 0.9743(15) 0.7740(11) 1.2483(12) 0.185(9) Uani 1 1 d . U . . .
H68A H 0.974277 0.732163 1.278216 0.278 Uiso 1 1 calc R U . . .
H68B H 0.955521 0.764011 1.209467 0.278 Uiso 1 1 calc R U . . .
H68C H 0.932438 0.807537 1.274835 0.278 Uiso 1 1 calc R U . . .
C69 C 1.134(2) 0.7494(14) 1.1896(14) 0.257(13) Uani 1 1 d . U . . .
H69A H 1.168835 0.734569 1.220177 0.385 Uiso 1 1 calc R U . . .
H69B H 1.173942 0.768979 1.145242 0.385 Uiso 1 1 calc R U . . .
H69C H 1.103432 0.710258 1.182158 0.385 Uiso 1 1 calc R U . . .
C70 C 1.0791(12) 0.8632(8) 1.1680(7) 0.076(4) Uani 1 1 d . . . . .
C71 C 0.680(2) 1.0192(15) 0.8013(14) 0.208(10) Uani 1 1 d . U . . .
H71 H 0.635699 0.981821 0.817898 0.250 Uiso 1 1 calc R U . . .
C72 C 0.7332(19) 0.9960(14) 0.7341(14) 0.226(10) Uani 1 1 d . U . . .
H72A H 0.778474 1.029840 0.709028 0.339 Uiso 1 1 calc R U . . .
H72B H 0.693311 0.990217 0.707259 0.339 Uiso 1 1 calc R U . . .
H72C H 0.763237 0.952461 0.741012 0.339 Uiso 1 1 calc R U . . .
C73 C 0.6218(18) 1.0736(15) 0.8063(13) 0.223(11) Uani 1 1 d . U . . .
H73A H 0.647797 1.108445 0.768373 0.334 Uiso 1 1 calc R U . . .
H73B H 0.611000 1.092656 0.850510 0.334 Uiso 1 1 calc R U . . .
H73C H 0.564814 1.058864 0.803387 0.334 Uiso 1 1 calc R U . . .
C74 C 0.5965(17) 0.9415(13) 1.0150(13) 0.206(10) Uani 1 1 d . U . . .
H74A H 0.618277 0.973482 1.039077 0.309 Uiso 1 1 calc R U . . .
H74B H 0.545441 0.916805 1.047875 0.309 Uiso 1 1 calc R U . . .
H74C H 0.577249 0.966717 0.978512 0.309 Uiso 1 1 calc R U . . .
C75 C 0.6666(18) 0.8947(14) 0.9853(13) 0.169(9) Uani 1 1 d . U . . .
H75 H 0.669896 0.863767 1.026001 0.203 Uiso 1 1 calc R U . . .
C76 C 0.686(2) 0.8492(17) 0.9307(18) 0.287(16) Uani 1 1 d . U . . .
H76A H 0.727260 0.870957 0.888086 0.430 Uiso 1 1 calc R U . . .
H76B H 0.629476 0.839349 0.923020 0.430 Uiso 1 1 calc R U . . .
H76C H 0.712913 0.806738 0.944251 0.430 Uiso 1 1 calc R U . . .
C1 C 0.7260(14) 0.8983(10) 1.1900(11) 0.139(7) Uani 1 1 d D U . . .
C3 C 0.7189(17) 0.8194(11) 1.2013(12) 0.215(10) Uani 1 1 d D U . . .
H3A H 0.778961 0.798819 1.194156 0.323 Uiso 1 1 calc R U . . .
H3B H 0.693112 0.803352 1.168458 0.323 Uiso 1 1 calc R U . . .
H3C H 0.680113 0.806303 1.248567 0.323 Uiso 1 1 calc R U . . .
C84 C 0.695(2) 1.1563(14) 1.0534(12) 0.185(7) Uani 1 1 d D U . . .
C85 C 0.6677(19) 1.2202(12) 1.0220(13) 0.259(16) Uani 1 1 d D . . . .
H85A H 0.612656 1.213329 1.011441 0.388 Uiso 1 1 calc R U . . .
H85B H 0.715804 1.234596 0.979388 0.388 Uiso 1 1 calc R U . . .
H85C H 0.656588 1.255443 1.054336 0.388 Uiso 1 1 calc R U . . .
C86 C 0.7050(16) 1.1527(12) 1.1219(11) 0.186(7) Uani 1 1 d D U . . .
H86A H 0.762764 1.171969 1.118021 0.280 Uiso 1 1 calc R U . . .
H86B H 0.703191 1.105147 1.140944 0.280 Uiso 1 1 calc R U . . .
H86C H 0.655905 1.178714 1.152444 0.280 Uiso 1 1 calc R U . . .
C87 C 0.597(3) 1.130(2) 1.083(2) 0.336(19) Uani 1 1 d . U . . .
H87A H 0.558157 1.164328 1.110031 0.504 Uiso 1 1 calc R U . . .
H87B H 0.596151 1.087643 1.111728 0.504 Uiso 1 1 calc R U . . .
H87C H 0.576350 1.122066 1.044241 0.504 Uiso 1 1 calc R U . . .
C88 C 1.034(2) 0.9020(16) 0.7563(14) 0.187(9) Uani 1 1 d D U . . .
C90 C 0.9644(16) 0.9326(11) 0.8199(11) 0.116(6) Uani 1 1 d . U . . .
C91 C 0.7501(15) 1.1028(11) 1.0137(12) 0.112(6) Uani 1 1 d . . . . .
C81 C 0.9287(19) 0.7481(14) 0.9916(13) 0.166(8) Uani 1 1 d . U . . .
C82 C 0.906(2) 0.7057(15) 1.0570(16) 0.275(15) Uani 1 1 d . U . . .
H82A H 0.935263 0.723530 1.087094 0.412 Uiso 1 1 calc R U . . .
H82B H 0.927891 0.658918 1.048358 0.412 Uiso 1 1 calc R U . . .
H82C H 0.840986 0.706124 1.079557 0.412 Uiso 1 1 calc R U . . .
C83 C 0.860(3) 0.7110(19) 0.970(2) 0.147(19) Uani 0.50(3) 1 d . U P A 1
H83A H 0.799800 0.731947 0.989296 0.221 Uiso 0.50(3) 1 calc R U P A 1
H83B H 0.858325 0.662968 0.987440 0.221 Uiso 0.50(3) 1 calc R U P A 1
H83C H 0.876834 0.714683 0.919496 0.221 Uiso 0.50(3) 1 calc R U P A 1
C83A C 1.001(3) 0.714(2) 0.947(2) 0.19(2) Uani 0.50(3) 1 d . U P A 2
H83D H 1.014169 0.735207 0.899430 0.289 Uiso 0.50(3) 1 calc R U P A 2
H83E H 0.986348 0.666048 0.948054 0.289 Uiso 0.50(3) 1 calc R U P A 2
H83F H 1.054689 0.716132 0.960945 0.289 Uiso 0.50(3) 1 calc R U P A 2
C60 C 0.237(2) 0.3184(17) 0.1965(16) 0.268(17) Uani 1 1 d . . . D 1
H60A H 0.174404 0.326627 0.225770 0.403 Uiso 1 1 calc R U . D 1
H60B H 0.238503 0.317853 0.148490 0.403 Uiso 1 1 calc R U . D 1
H60C H 0.274620 0.354686 0.199780 0.403 Uiso 1 1 calc R U . D 1
C61 C 0.356(3) 0.234(2) 0.171(2) 0.212(12) Uani 0.62(2) 1 d . U P D 1
H61A H 0.378643 0.269753 0.134111 0.318 Uiso 0.62(2) 1 calc R U P D 1
H61B H 0.348147 0.192223 0.151866 0.318 Uiso 0.62(2) 1 calc R U P D 1
H61C H 0.398179 0.224916 0.197084 0.318 Uiso 0.62(2) 1 calc R U P D 1
C61A C 0.168(4) 0.231(3) 0.247(3) 0.195(14) Uani 0.38(2) 1 d . U P D 2
H61D H 0.131828 0.259720 0.282650 0.292 Uiso 0.38(2) 1 calc R U P D 2
H61E H 0.166483 0.183697 0.266298 0.292 Uiso 0.38(2) 1 calc R U P D 2
H61F H 0.142539 0.234481 0.208841 0.292 Uiso 0.38(2) 1 calc R U P D 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
Ti6 O1 1.739(10) . ?
Ti6 O2 2.013(10) . ?
Ti6 O4 1.817(7) . ?
Ti6 O5 1.979(11) . ?
Ti6 O6 2.099(9) . ?
Ti6 O7 2.126(9) . ?
Ti6 C58 2.441(14) . ?
Ti7 Ti8 3.155(3) . ?
Ti7 O3 1.990(8) . ?
Ti7 O4 2.072(7) . ?
Ti7 O8 2.058(8) . ?
Ti7 O13 1.817(8) . ?
Ti7 O14 1.780(7) . ?
Ti7 O15 1.982(7) . ?
Ti8 O4 2.056(7) . ?
Ti8 O9 2.073(8) . ?
Ti8 O10 1.979(10) . ?
Ti8 O11 1.782(8) . ?
Ti8 O12 1.815(8) . ?
Ti8 O15 1.961(7) . ?
O1 C59 1.41(3) . ?
O2 C53 1.267(15) . ?
O3 C53 1.252(15) . ?
O5 C01T 1.290(16) . ?
O6 C58 1.232(18) . ?
O7 C58 1.318(18) . ?
O8 C48 1.304(13) . ?
O9 C48 1.237(14) . ?
O10 C01T 1.203(16) . ?
O11 C39 1.351(12) . ?
O12 C7 1.370(13) . ?
O13 C26 1.316(12) . ?
O14 C16 1.374(13) . ?
O15 C01Z 1.408(14) . ?
C01T C01X 1.514(19) . ?
C20 C18 1.511(13) . ?
C20 C19 1.521(13) . ?
C20 C17 1.523(13) . ?
C20 C92 1.498(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C01X C02R 1.48(2) . ?
C01X C02M 1.52(2) . ?
C01X C89 1.41(2) . ?
C01Z H01A 0.9600 . ?
C01Z H01B 0.9600 . ?
C01Z H01C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C02R H02A 0.9600 . ?
C02R H02B 0.9600 . ?
C02R H02C 0.9600 . ?
C02M H02D 0.9600 . ?
C02M H02E 0.9600 . ?
C02M H02F 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C92 C57 1.358(16) . ?
C92 C9 1.361(16) . ?
C57 H57 0.9300 . ?
C57 C5 1.383(16) . ?
C5 C7 1.375(15) . ?
C5 C33 1.510(15) . ?
C7 C8 1.363(15) . ?
C8 C9 1.372(15) . ?
C8 C10 1.532(15) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(16) . ?
C11 C12 1.398(16) . ?
C11 C16 1.373(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(16) . ?
C13 C14 1.352(16) . ?
C13 C52 1.538(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(15) . ?
C15 C16 1.392(15) . ?
C15 C21 1.553(16) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C52 1.439(12) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C52 1.442(12) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.445(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.541(15) . ?
C22 C23 1.380(16) . ?
C22 C26 1.407(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.417(17) . ?
C24 C25 1.372(16) . ?
C24 C29 1.524(19) . ?
C25 H25 0.9300 . ?
C25 C27 1.333(15) . ?
C26 C27 1.382(15) . ?
C27 C28 1.522(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C38 1.521(14) 2_666 ?
C29 C30 1.50(2) . ?
C29 C31 1.53(2) . ?
C29 C32 1.56(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.506(14) . ?
C34 C35 1.385(15) . ?
C34 C39 1.410(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(16) . ?
C36 C37 1.398(16) . ?
C36 C40 1.552(17) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(15) . ?
C38 C39 1.388(14) . ?
C40 C41 1.46(2) . ?
C40 C42 1.480(19) . ?
C40 C43 1.52(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.500(11) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C55 1.506(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C55 1.504(11) . ?
C55 C48 1.506(16) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C47 1.520(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C47 1.527(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.523(11) . ?
C47 C53 1.506(18) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C77 1.450(15) . ?
C77 C79 1.450(15) . ?
C77 C78 1.448(15) . ?
C77 C58 1.52(2) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C59 C60 1.37(3) . ?
C59 C61 1.45(4) . ?
C59 C61A 1.54(6) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
Ti3 Ti2 3.149(5) . ?
Ti3 Ti1 3.208(5) . ?
Ti3 O26 2.008(11) . ?
Ti3 O27 1.734(8) . ?
Ti3 O28 2.006(10) . ?
Ti3 O29 2.017(11) . ?
Ti3 O30 1.863(9) . ?
Ti3 O31 1.977(7) 2_777 ?
Ti2 O21 2.069(18) . ?
Ti2 Ti5 3.058(7) . ?
Ti2 O16 2.527(17) . ?
Ti2 O19 2.21(2) . ?
Ti2 O23 2.536(15) . ?
Ti2 O30 2.161(10) . ?
Ti2 O31 2.086(9) 2_777 ?
O21 C91 1.50(2) . ?
Ti5 O16 2.137(18) . ?
Ti5 O19 1.89(2) . ?
Ti5 O25 2.060(19) 2_777 ?
Ti5 O31 1.827(9) . ?
Ti5 O32 2.145(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C1 1.521(17) . ?
O23 C81 1.63(3) . ?
O25 C90 1.33(2) . ?
Ti1 Ti4 2.905(8) . ?
Ti1 O20 2.499(15) . ?
Ti1 O17 2.127(18) . ?
Ti1 O23A 2.371(18) . ?
Ti1 O24 2.044(15) . ?
Ti1 O30 2.260(10) . ?
Ti1 O31 2.085(9) 2_777 ?
Ti4 O18 1.796(14) . ?
Ti4 O17 1.839(19) . ?
Ti4 O23A 2.164(19) . ?
Ti4 O12A 2.103(19) 2_777 ?
Ti4 O31 1.924(9) . ?
Ti4 O32 2.133(10) . ?
O20 C1 1.63(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C1 1.524(17) . ?
O12A C91 1.32(2) . ?
O24 C90 1.48(2) . ?
O26 C90 1.20(2) . ?
O27 C71 1.39(2) . ?
O28 C70 1.298(16) 2_777 ?
O29 C91 1.195(19) . ?
O30 C75 1.58(2) . ?
O32 C70 1.213(16) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C88 1.42(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C88 1.438(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C88 1.69(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C88 1.78(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C67 1.53(2) . ?
C67 C68 1.44(2) . ?
C67 C69 1.46(3) . ?
C67 C70 1.506(19) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 H71 0.9800 . ?
C71 C72 1.44(3) . ?
C71 C73 1.34(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C75 1.39(3) . ?
C75 H75 0.9800 . ?
C75 C76 1.42(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C1 C3 1.526(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C84 C85 1.438(10) . ?
C84 C86 1.433(10) . ?
C84 C87 1.52(4) . ?
C84 C91 1.44(3) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C90 1.53(3) . ?
C81 C82 1.43(3) . ?
C81 C83 1.51(3) . ?
C81 C83A 1.38(4) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C83A H83D 0.9600 . ?
C83A H83E 0.9600 . ?
C83A H83F 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?

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 Ti6 O2 96.1(5) . . ?
O1 Ti6 O4 105.2(4) . . ?
O1 Ti6 O5 93.5(5) . . ?
O1 Ti6 O6 155.8(5) . . ?
O1 Ti6 O7 93.0(5) . . ?
O1 Ti6 C58 125.6(7) . . ?
O2 Ti6 O6 84.0(5) . . ?
O2 Ti6 O7 84.1(4) . . ?
O2 Ti6 C58 82.7(5) . . ?
O4 Ti6 O2 94.2(4) . . ?
O4 Ti6 O5 96.4(4) . . ?
O4 Ti6 O6 98.8(4) . . ?
O4 Ti6 O7 161.8(4) . . ?
O4 Ti6 C58 129.1(6) . . ?
O5 Ti6 O2 163.4(4) . . ?
O5 Ti6 O6 81.7(5) . . ?
O5 Ti6 O7 81.8(4) . . ?
O5 Ti6 C58 80.7(5) . . ?
O6 Ti6 O7 62.9(4) . . ?
O6 Ti6 C58 30.3(5) . . ?
O7 Ti6 C58 32.6(5) . . ?
O3 Ti7 Ti8 130.0(3) . . ?
O3 Ti7 O4 92.2(3) . . ?
O3 Ti7 O8 84.1(3) . . ?
O4 Ti7 Ti8 39.96(19) . . ?
O8 Ti7 Ti8 76.8(3) . . ?
O8 Ti7 O4 81.8(3) . . ?
O13 Ti7 Ti8 130.4(2) . . ?
O13 Ti7 O3 94.0(4) . . ?
O13 Ti7 O4 167.7(3) . . ?
O13 Ti7 O8 88.3(3) . . ?
O13 Ti7 O15 96.4(3) . . ?
O14 Ti7 Ti8 101.2(2) . . ?
O14 Ti7 O3 94.1(3) . . ?
O14 Ti7 O4 93.9(3) . . ?
O14 Ti7 O8 175.3(4) . . ?
O14 Ti7 O13 96.2(3) . . ?
O14 Ti7 O15 94.5(3) . . ?
O15 Ti7 Ti8 36.6(2) . . ?
O15 Ti7 O3 165.7(3) . . ?
O15 Ti7 O4 75.8(3) . . ?
O15 Ti7 O8 86.3(3) . . ?
O4 Ti8 Ti7 40.3(2) . . ?
O4 Ti8 O9 82.1(3) . . ?
O9 Ti8 Ti7 77.7(3) . . ?
O10 Ti8 Ti7 131.3(3) . . ?
O10 Ti8 O4 92.9(3) . . ?
O10 Ti8 O9 84.1(4) . . ?
O11 Ti8 Ti7 127.6(3) . . ?
O11 Ti8 O4 165.7(3) . . ?
O11 Ti8 O9 87.5(3) . . ?
O11 Ti8 O10 95.8(4) . . ?
O11 Ti8 O12 98.1(3) . . ?
O11 Ti8 O15 93.2(3) . . ?
O12 Ti8 Ti7 101.4(2) . . ?
O12 Ti8 O4 93.0(3) . . ?
O12 Ti8 O9 173.4(4) . . ?
O12 Ti8 O10 91.7(4) . . ?
O12 Ti8 O15 95.6(3) . . ?
O15 Ti8 Ti7 37.1(2) . . ?
O15 Ti8 O4 76.6(3) . . ?
O15 Ti8 O9 87.7(3) . . ?
O15 Ti8 O10 167.5(4) . . ?
C59 O1 Ti6 151.6(16) . . ?
C53 O2 Ti6 136.4(10) . . ?
C53 O3 Ti7 136.1(10) . . ?
Ti6 O4 Ti7 131.0(4) . . ?
Ti6 O4 Ti8 129.3(4) . . ?
Ti8 O4 Ti7 99.7(3) . . ?
C01T O5 Ti6 137.5(10) . . ?
C58 O6 Ti6 90.4(9) . . ?
C58 O7 Ti6 87.0(9) . . ?
C48 O8 Ti7 130.3(8) . . ?
C48 O9 Ti8 129.9(8) . . ?
C01T O10 Ti8 139.5(11) . . ?
C39 O11 Ti8 164.1(6) . . ?
C7 O12 Ti8 133.2(7) . . ?
C26 O13 Ti7 150.3(7) . . ?
C16 O14 Ti7 156.1(8) . . ?
Ti8 O15 Ti7 106.3(3) . . ?
C01Z O15 Ti7 127.0(7) . . ?
C01Z O15 Ti8 126.3(7) . . ?
O5 C01T C01X 118.1(16) . . ?
O10 C01T O5 121.0(15) . . ?
O10 C01T C01X 120.9(16) . . ?
C18 C20 C19 111.5(18) . . ?
C18 C20 C17 104.8(16) . . ?
C19 C20 C17 106.1(17) . . ?
C92 C20 C18 112.4(15) . . ?
C92 C20 C19 108.5(14) . . ?
C92 C20 C17 113.4(15) . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C01T C01X C02M 109.8(15) . . ?
C02R C01X C01T 105.2(14) . . ?
C02R C01X C02M 112.7(17) . . ?
C89 C01X C01T 108.1(14) . . ?
C89 C01X C02R 117.1(19) . . ?
C89 C01X C02M 103.7(19) . . ?
O15 C01Z H01A 109.5 . . ?
O15 C01Z H01B 109.5 . . ?
O15 C01Z H01C 109.5 . . ?
H01A C01Z H01B 109.5 . . ?
H01A C01Z H01C 109.5 . . ?
H01B C01Z H01C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01X C02R H02A 109.5 . . ?
C01X C02R H02B 109.5 . . ?
C01X C02R H02C 109.5 . . ?
H02A C02R H02B 109.5 . . ?
H02A C02R H02C 109.5 . . ?
H02B C02R H02C 109.5 . . ?
C01X C02M H02D 109.5 . . ?
C01X C02M H02E 109.5 . . ?
C01X C02M H02F 109.5 . . ?
H02D C02M H02E 109.5 . . ?
H02D C02M H02F 109.5 . . ?
H02E C02M H02F 109.5 . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C57 C92 C20 122.8(15) . . ?
C57 C92 C9 115.1(12) . . ?
C9 C92 C20 122.1(14) . . ?
C92 C57 H57 118.3 . . ?
C92 C57 C5 123.3(12) . . ?
C5 C57 H57 118.3 . . ?
C57 C5 C33 119.3(13) . . ?
C7 C5 C57 118.7(12) . . ?
C7 C5 C33 122.0(11) . . ?
O12 C7 C5 119.9(11) . . ?
C8 C7 O12 120.3(11) . . ?
C8 C7 C5 119.6(12) . . ?
C7 C8 C9 118.3(12) . . ?
C7 C8 C10 122.6(11) . . ?
C9 C8 C10 118.8(12) . . ?
C92 C9 C8 124.5(12) . . ?
C92 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C8 C10 H10A 108.8 . . ?
C8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C8 113.9(10) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C12 C11 C10 121.1(12) . . ?
C16 C11 C10 122.2(12) . . ?
C16 C11 C12 116.7(14) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.2(13) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C52 121.2(14) . . ?
C14 C13 C12 115.1(12) . . ?
C14 C13 C52 123.6(14) . . ?
C13 C14 H14 117.2 . . ?
C13 C14 C15 125.5(13) . . ?
C15 C14 H14 117.2 . . ?
C14 C15 C16 116.4(12) . . ?
C14 C15 C21 122.6(12) . . ?
C16 C15 C21 120.8(11) . . ?
O14 C16 C15 118.1(12) . . ?
C11 C16 O14 119.9(13) . . ?
C11 C16 C15 121.9(13) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C49 H49A 109.5 . . ?
C52 C49 H49B 109.5 . . ?
C52 C49 H49C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C50 C52 C13 113.5(13) . . ?
C50 C52 C49 110.0(17) . . ?
C50 C52 C51 111.2(18) . . ?
C49 C52 C13 114.8(15) . . ?
C49 C52 C51 100.9(16) . . ?
C51 C52 C13 105.7(13) . . ?
C15 C21 H21A 109.1 . . ?
C15 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C15 112.4(9) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 121.2(12) . . ?
C23 C22 C26 117.7(12) . . ?
C26 C22 C21 121.0(12) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.7(12) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C29 116.7(14) . . ?
C25 C24 C23 114.4(12) . . ?
C25 C24 C29 128.5(16) . . ?
C24 C25 H25 118.1 . . ?
C27 C25 C24 123.7(12) . . ?
C27 C25 H25 118.1 . . ?
O13 C26 C22 120.2(12) . . ?
O13 C26 C27 121.6(11) . . ?
C27 C26 C22 118.1(11) . . ?
C25 C27 C26 121.7(11) . . ?
C25 C27 C28 119.3(12) . . ?
C26 C27 C28 118.9(12) . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C38 C28 C27 110.1(9) 2_666 . ?
C38 C28 H28A 109.6 2_666 . ?
C38 C28 H28B 109.6 2_666 . ?
C24 C29 C31 110.7(14) . . ?
C24 C29 C32 107.5(14) . . ?
C30 C29 C24 110.9(13) . . ?
C30 C29 C31 115.3(15) . . ?
C30 C29 C32 106.9(16) . . ?
C31 C29 C32 104.9(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C33 H33A 109.1 . . ?
C5 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C5 112.5(10) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C35 C34 C33 124.0(11) . . ?
C35 C34 C39 115.9(11) . . ?
C39 C34 C33 119.9(11) . . ?
C34 C35 H35 117.8 . . ?
C34 C35 C36 124.3(11) . . ?
C36 C35 H35 117.8 . . ?
C35 C36 C37 117.0(12) . . ?
C35 C36 C40 121.0(14) . . ?
C37 C36 C40 122.0(14) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(12) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C28 118.8(11) . 2_666 ?
C37 C38 C39 119.7(11) . . ?
C39 C38 C28 121.5(11) . 2_666 ?
O11 C39 C34 117.5(12) . . ?
O11 C39 C38 120.9(10) . . ?
C38 C39 C34 121.6(12) . . ?
C41 C40 C36 112.0(14) . . ?
C41 C40 C42 110.5(17) . . ?
C41 C40 C43 109.9(18) . . ?
C42 C40 C36 114.8(14) . . ?
C42 C40 C43 102.4(16) . . ?
C43 C40 C36 106.7(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C55 C6 H6A 109.5 . . ?
C55 C6 H6B 109.5 . . ?
C55 C6 H6C 109.5 . . ?
C54 C55 C56 109.6(14) . . ?
C54 C55 C6 106.6(14) . . ?
C54 C55 C48 108.6(11) . . ?
C6 C55 C56 111.8(14) . . ?
C48 C55 C56 108.7(12) . . ?
C48 C55 C6 111.5(11) . . ?
O8 C48 C55 114.4(13) . . ?
O9 C48 O8 123.9(12) . . ?
O9 C48 C55 121.6(12) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C44 H44A 109.5 . . ?
C47 C44 H44B 109.5 . . ?
C47 C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C45 H45A 109.5 . . ?
C47 C45 H45B 109.5 . . ?
C47 C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C44 C47 C45 105.2(13) . . ?
C44 C47 C46 112.9(13) . . ?
C46 C47 C45 112.3(14) . . ?
C53 C47 C44 107.0(12) . . ?
C53 C47 C45 105.9(11) . . ?
C53 C47 C46 113.0(13) . . ?
O2 C53 C47 117.8(15) . . ?
O3 C53 O2 121.1(14) . . ?
O3 C53 C47 121.1(15) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
C80 C77 C79 121(2) . . ?
C80 C77 C58 108(2) . . ?
C79 C77 C58 111.4(19) . . ?
C78 C77 C80 101(2) . . ?
C78 C77 C79 107(2) . . ?
C78 C77 C58 106.7(18) . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O6 C58 Ti6 59.3(7) . . ?
O6 C58 O7 119.7(13) . . ?
O6 C58 C77 122.2(19) . . ?
O7 C58 Ti6 60.4(7) . . ?
O7 C58 C77 117.7(18) . . ?
C77 C58 Ti6 174.4(14) . . ?
O1 C59 C61 94(3) . . ?
O1 C59 C61A 113(3) . . ?
C60 C59 O1 107(2) . . ?
C60 C59 C61 114(3) . . ?
C01X C89 H89A 109.5 . . ?
C01X C89 H89B 109.5 . . ?
C01X C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O26 Ti3 Ti2 102.8(3) . . ?
O26 Ti3 Ti1 76.6(3) . . ?
O26 Ti3 O29 168.7(5) . . ?
O27 Ti3 Ti2 137.6(3) . . ?
O27 Ti3 Ti1 137.2(3) . . ?
O27 Ti3 O26 92.1(4) . . ?
O27 Ti3 O28 89.5(4) . . ?
O27 Ti3 O29 95.7(4) . . ?
O27 Ti3 O30 98.0(4) . . ?
O27 Ti3 O31 176.0(4) . 2_777 ?
O28 Ti3 Ti2 130.3(3) . . ?
O28 Ti3 Ti1 130.0(3) . . ?
O28 Ti3 O26 87.1(4) . . ?
O28 Ti3 O29 84.8(4) . . ?
O29 Ti3 Ti2 76.8(3) . . ?
O29 Ti3 Ti1 102.8(3) . . ?
O30 Ti3 Ti2 42.0(3) . . ?
O30 Ti3 Ti1 43.6(3) . . ?
O30 Ti3 O26 94.5(5) . . ?
O30 Ti3 O28 172.3(4) . . ?
O30 Ti3 O29 92.5(5) . . ?
O30 Ti3 O31 79.0(3) . 2_777 ?
O31 Ti3 Ti2 40.5(2) 2_777 . ?
O31 Ti3 Ti1 39.0(2) 2_777 . ?
O31 Ti3 O26 85.6(4) 2_777 . ?
O31 Ti3 O28 93.6(4) 2_777 . ?
O31 Ti3 O29 87.2(4) 2_777 . ?
O21 Ti2 Ti3 74.5(5) . . ?
O21 Ti2 Ti5 93.0(5) . . ?
O21 Ti2 O16 87.6(6) . . ?
O21 Ti2 O19 125.2(7) . . ?
O21 Ti2 O23 170.7(6) . . ?
O21 Ti2 O30 92.5(6) . . ?
O21 Ti2 O31 79.1(6) . 2_777 ?
Ti5 Ti2 Ti3 126.99(19) . . ?
O16 Ti2 Ti3 160.0(4) . . ?
O16 Ti2 Ti5 43.7(4) . . ?
O16 Ti2 O23 101.1(5) . . ?
O19 Ti2 Ti3 111.6(5) . . ?
O19 Ti2 Ti5 38.0(5) . . ?
O19 Ti2 O16 71.5(6) . . ?
O19 Ti2 O23 61.7(6) . . ?
O23 Ti2 Ti3 97.4(3) . . ?
O23 Ti2 Ti5 95.6(4) . . ?
O30 Ti2 Ti3 35.2(3) . . ?
O30 Ti2 Ti5 157.6(4) . . ?
O30 Ti2 O16 158.4(5) . . ?
O30 Ti2 O19 124.4(6) . . ?
O30 Ti2 O23 78.1(4) . . ?
O31 Ti2 Ti3 37.9(2) 2_777 . ?
O31 Ti2 Ti5 89.5(3) 2_777 . ?
O31 Ti2 O16 130.7(5) 2_777 . ?
O31 Ti2 O19 78.2(5) 2_777 . ?
O31 Ti2 O23 97.4(4) 2_777 . ?
O31 Ti2 O30 70.2(3) 2_777 . ?
C91 O21 Ti2 131.9(13) . . ?
O16 Ti5 Ti2 54.8(5) . . ?
O16 Ti5 O32 80.9(5) . . ?
O19 Ti5 Ti2 46.0(7) . . ?
O19 Ti5 O16 86.9(8) . . ?
O19 Ti5 O25 168.5(8) . 2_777 ?
O19 Ti5 O32 83.7(6) . . ?
O25 Ti5 Ti2 130.0(6) 2_777 . ?
O25 Ti5 O16 83.5(7) 2_777 . ?
O25 Ti5 O32 88.6(6) 2_777 . ?
O31 Ti5 Ti2 137.6(3) . . ?
O31 Ti5 O16 167.4(6) . . ?
O31 Ti5 O19 101.9(7) . . ?
O31 Ti5 O25 86.7(6) . 2_777 ?
O31 Ti5 O32 90.9(4) . . ?
O32 Ti5 Ti2 107.9(3) . . ?
Ti5 O16 Ti2 81.5(5) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
Ti5 O19 Ti2 96.0(9) . . ?
C81 O23 Ti2 164.0(11) . . ?
C90 O25 Ti5 122.2(15) . 2_777 ?
Ti4 Ti1 Ti3 127.0(2) . . ?
O20 Ti1 Ti3 97.0(3) . . ?
O20 Ti1 Ti4 97.1(4) . . ?
O17 Ti1 Ti3 111.5(5) . . ?
O17 Ti1 Ti4 39.1(5) . . ?
O17 Ti1 O20 62.2(6) . . ?
O17 Ti1 O23A 75.9(6) . . ?
O17 Ti1 O30 120.8(6) . . ?
O23A Ti1 Ti3 159.0(4) . . ?
O23A Ti1 Ti4 47.1(5) . . ?
O23A Ti1 O20 103.7(5) . . ?
O24 Ti1 Ti3 75.1(5) . . ?
O24 Ti1 Ti4 94.1(5) . . ?
O24 Ti1 O20 168.7(6) . . ?
O24 Ti1 O17 128.1(7) . . ?
O24 Ti1 O23A 84.9(6) . . ?
O24 Ti1 O30 94.1(5) . . ?
O30 Ti1 Ti3 34.7(2) . . ?
O30 Ti1 Ti4 155.2(4) . . ?
O30 Ti1 O20 75.1(4) . . ?
O30 Ti1 O23A 157.3(6) . . ?
O31 Ti1 Ti3 36.7(2) 2_777 . ?
O31 Ti1 Ti4 90.6(3) 2_777 . ?
O31 Ti1 O20 100.4(4) 2_777 . ?
O31 Ti1 O17 80.8(5) 2_777 . ?
O31 Ti1 O23A 133.0(5) 2_777 . ?
O31 Ti1 O30 68.3(3) 2_777 . ?
O18 Ti4 Ti1 66.3(5) . . ?
O18 Ti4 O17 95.3(7) . . ?
O18 Ti4 O23A 89.8(7) . . ?
O18 Ti4 O31 97.5(5) . . ?
O18 Ti4 O32 173.2(6) . . ?
O17 Ti4 Ti1 46.9(6) . . ?
O17 Ti4 O23A 87.3(8) . . ?
O17 Ti4 O31 102.0(6) . . ?
O17 Ti4 O32 86.2(5) . . ?
O23A Ti4 Ti1 53.4(5) . . ?
O12A Ti4 Ti1 127.3(6) 2_777 . ?
O12A Ti4 O23A 80.9(8) 2_777 . ?
O12A Ti4 O32 85.3(6) 2_777 . ?
O31 Ti4 Ti1 139.0(3) . . ?
O31 Ti4 O23A 167.5(6) . . ?
O31 Ti4 O12A 88.8(7) . 2_777 ?
O31 Ti4 O32 88.7(4) . . ?
O32 Ti4 Ti1 110.6(3) . . ?
O32 Ti4 O23A 83.6(5) . . ?
C1 O20 Ti1 152.3(10) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
Ti4 O17 Ti1 93.9(8) . . ?
Ti4 O23A Ti1 79.5(6) . . ?
C91 O12A Ti4 121.5(16) . 2_777 ?
C90 O24 Ti1 130.2(13) . . ?
C90 O26 Ti3 131.1(12) . . ?
C71 O27 Ti3 158.7(14) . . ?
C70 O28 Ti3 133.4(9) 2_777 . ?
C91 O29 Ti3 132.2(12) . . ?
Ti3 O30 Ti2 102.8(4) . . ?
Ti3 O30 Ti1 101.7(4) . . ?
C75 O30 Ti3 131.0(11) . . ?
C75 O30 Ti2 119.2(10) . . ?
C75 O30 Ti1 126.8(11) . . ?
Ti3 O31 Ti2 101.6(3) 2_777 2_777 ?
Ti3 O31 Ti1 104.3(4) 2_777 2_777 ?
Ti5 O31 Ti3 128.0(4) . 2_777 ?
Ti5 O31 Ti2 129.6(4) . 2_777 ?
Ti5 O31 Ti1 109.1(4) . 2_777 ?
C70 O32 Ti5 127.4(10) . . ?
C70 O32 Ti4 128.1(9) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C88 C62 H62A 109.5 . . ?
C88 C62 H62B 109.5 . . ?
C88 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C88 C63 H63A 109.5 . . ?
C88 C63 H63B 109.5 . . ?
C88 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C88 C64 H64A 109.5 . . ?
C88 C64 H64B 109.5 . . ?
C88 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C88 C65 H65A 109.5 . . ?
C88 C65 H65B 109.5 . . ?
C88 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C68 C67 C66 104.1(17) . . ?
C68 C67 C69 111.7(19) . . ?
C68 C67 C70 115.9(15) . . ?
C69 C67 C66 104.6(18) . . ?
C69 C67 C70 106.0(16) . . ?
C70 C67 C66 114.1(16) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O28 C70 C67 114.7(15) 2_777 . ?
O32 C70 O28 127.4(13) . 2_777 ?
O32 C70 C67 117.7(15) . . ?
O27 C71 H71 99.1 . . ?
O27 C71 C72 119(2) . . ?
C72 C71 H71 99.1 . . ?
C73 C71 O27 112(2) . . ?
C73 C71 H71 99.1 . . ?
C73 C71 C72 121(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
O30 C75 H75 103.2 . . ?
C74 C75 O30 107(2) . . ?
C74 C75 H75 103.2 . . ?
C74 C75 C76 136(3) . . ?
C76 C75 O30 100(2) . . ?
C76 C75 H75 103.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 C1 C3 95(2) . . ?
C4 C1 O20 151.2(19) . . ?
C4 C1 C3 100(2) . . ?
C3 C1 O20 103.4(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C85 C84 C87 93(2) . . ?
C85 C84 C91 124(2) . . ?
C86 C84 C85 121(3) . . ?
C86 C84 C87 93(2) . . ?
C86 C84 C91 110(2) . . ?
C91 C84 C87 107(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C62 C88 C63 127(3) . . ?
C62 C88 C64 95(3) . . ?
C62 C88 C90 120(2) . . ?
C63 C88 C64 92(3) . . ?
C63 C88 C90 113(2) . . ?
C90 C88 C64 89(3) . . ?
C90 C88 C65 94(2) . . ?
O25 C90 C88 94(2) . . ?
O24 C90 C88 109.7(19) . . ?
O26 C90 O25 107(2) . . ?
O26 C90 O24 112.7(18) . . ?
O26 C90 C88 127(2) . . ?
O12A C91 C84 97(2) . . ?
O29 C91 O21 106.3(17) . . ?
O29 C91 O12A 115(2) . . ?
O29 C91 C84 123(2) . . ?
C84 C91 O21 112.3(18) . . ?
C82 C81 O23 115(2) . . ?
C82 C81 C83 91(2) . . ?
C83 C81 O23 102(2) . . ?
C83A C81 C82 105(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C83A H83D 109.5 . . ?
C81 C83A H83E 109.5 . . ?
C81 C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 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
Ti6 O1 C59 C60 119(3) . . . . ?
Ti6 O1 C59 C61 -124(3) . . . . ?
Ti6 O1 C59 C61A 23(6) . . . . ?
Ti6 O2 C53 O3 -30(2) . . . . ?
Ti6 O2 C53 C47 148.8(11) . . . . ?
Ti6 O5 C01T O10 15(2) . . . . ?
Ti6 O5 C01T C01X -165.4(11) . . . . ?
Ti6 O6 C58 O7 -1.0(16) . . . . ?
Ti6 O6 C58 C77 -173.7(16) . . . . ?
Ti6 O7 C58 O6 1.0(16) . . . . ?
Ti6 O7 C58 C77 174.0(15) . . . . ?
Ti7 Ti8 O11 C39 85(3) . . . . ?
Ti7 Ti8 O12 C7 -83.4(10) . . . . ?
Ti7 O3 C53 O2 -5(2) . . . . ?
Ti7 O3 C53 C47 176.1(8) . . . . ?
Ti7 O8 C48 O9 -15.1(17) . . . . ?
Ti7 O8 C48 C55 168.7(7) . . . . ?
Ti7 O13 C26 C22 -59.9(19) . . . . ?
Ti7 O13 C26 C27 124.2(14) . . . . ?
Ti7 O14 C16 C11 -123.7(18) . . . . ?
Ti7 O14 C16 C15 60(2) . . . . ?
Ti8 Ti7 O13 C26 -80.8(15) . . . . ?
Ti8 Ti7 O14 C16 105.1(19) . . . . ?
Ti8 O9 C48 O8 13.6(18) . . . . ?
Ti8 O9 C48 C55 -170.4(8) . . . . ?
Ti8 O10 C01T O5 2(2) . . . . ?
Ti8 O10 C01T C01X -177.7(10) . . . . ?
Ti8 O11 C39 C34 43(3) . . . . ?
Ti8 O11 C39 C38 -137(2) . . . . ?
Ti8 O12 C7 C5 -70.6(14) . . . . ?
Ti8 O12 C7 C8 104.7(12) . . . . ?
O1 Ti6 O4 Ti7 -93.0(6) . . . . ?
O1 Ti6 O4 Ti8 84.1(6) . . . . ?
O2 Ti6 O1 C59 103(4) . . . . ?
O2 Ti6 O4 Ti7 4.4(5) . . . . ?
O2 Ti6 O4 Ti8 -178.5(5) . . . . ?
O3 Ti7 O13 C26 124.2(15) . . . . ?
O3 Ti7 O14 C16 -123(2) . . . . ?
O4 Ti6 O1 C59 -161(4) . . . . ?
O4 Ti7 O13 C26 -115.5(18) . . . . ?
O4 Ti7 O14 C16 144.8(19) . . . . ?
O4 Ti8 O11 C39 114(3) . . . . ?
O4 Ti8 O12 C7 -123.2(10) . . . . ?
O5 Ti6 O1 C59 -63(4) . . . . ?
O5 Ti6 O4 Ti7 171.6(5) . . . . ?
O5 Ti6 O4 Ti8 -11.3(6) . . . . ?
O5 C01T C01X C02R 91.0(18) . . . . ?
O5 C01T C01X C02M -31(2) . . . . ?
O5 C01T C01X C89 -143.0(18) . . . . ?
O6 Ti6 O1 C59 14(4) . . . . ?
O6 Ti6 O4 Ti7 89.0(5) . . . . ?
O6 Ti6 O4 Ti8 -93.9(5) . . . . ?
O7 Ti6 O1 C59 19(4) . . . . ?
O7 Ti6 O4 Ti7 88.3(12) . . . . ?
O7 Ti6 O4 Ti8 -94.6(12) . . . . ?
O8 Ti7 O13 C26 -151.8(15) . . . . ?
O9 Ti8 O11 C39 158(3) . . . . ?
O10 Ti8 O11 C39 -119(3) . . . . ?
O10 Ti8 O12 C7 143.8(10) . . . . ?
O10 C01T C01X C02R -88.9(18) . . . . ?
O10 C01T C01X C02M 149.6(17) . . . . ?
O10 C01T C01X C89 37(2) . . . . ?
O11 Ti8 O12 C7 47.7(10) . . . . ?
O12 Ti8 O11 C39 -26(3) . . . . ?
O12 C7 C8 C9 -168.8(10) . . . . ?
O12 C7 C8 C10 17.2(17) . . . . ?
O13 Ti7 O14 C16 -28(2) . . . . ?
O13 C26 C27 C25 -175.7(10) . . . . ?
O13 C26 C27 C28 1.6(15) . . . . ?
O14 Ti7 O13 C26 29.6(16) . . . . ?
O15 Ti7 O13 C26 -65.7(15) . . . . ?
O15 Ti7 O14 C16 69(2) . . . . ?
O15 Ti8 O11 C39 70(3) . . . . ?
O15 Ti8 O12 C7 -46.3(10) . . . . ?
C20 C92 C57 C5 -175.0(14) . . . . ?
C20 C92 C9 C8 175.1(14) . . . . ?
C18 C20 C92 C57 -11(2) . . . . ?
C18 C20 C92 C9 170.4(16) . . . . ?
C19 C20 C92 C57 112.9(18) . . . . ?
C19 C20 C92 C9 -66(2) . . . . ?
C17 C20 C92 C57 -129.5(17) . . . . ?
C17 C20 C92 C9 52(2) . . . . ?
C92 C57 C5 C7 1.0(19) . . . . ?
C92 C57 C5 C33 179.7(12) . . . . ?
C57 C92 C9 C8 -4(2) . . . . ?
C57 C5 C7 O12 169.0(10) . . . . ?
C57 C5 C7 C8 -6.3(17) . . . . ?
C57 C5 C33 C34 -70.9(14) . . . . ?
C5 C7 C8 C9 6.4(17) . . . . ?
C5 C7 C8 C10 -167.5(10) . . . . ?
C5 C33 C34 C35 97.3(13) . . . . ?
C5 C33 C34 C39 -78.5(13) . . . . ?
C7 C5 C33 C34 107.8(12) . . . . ?
C7 C8 C9 C92 -1.4(19) . . . . ?
C7 C8 C10 C11 -136.5(11) . . . . ?
C8 C10 C11 C12 -83.4(13) . . . . ?
C8 C10 C11 C16 93.3(13) . . . . ?
C9 C92 C57 C5 4(2) . . . . ?
C9 C8 C10 C11 49.5(14) . . . . ?
C10 C8 C9 C92 172.8(12) . . . . ?
C10 C11 C12 C13 173.0(12) . . . . ?
C10 C11 C16 O14 6.2(17) . . . . ?
C10 C11 C16 C15 -177.5(11) . . . . ?
C11 C12 C13 C14 4.6(19) . . . . ?
C11 C12 C13 C52 -177.3(12) . . . . ?
C12 C11 C16 O14 -177.1(9) . . . . ?
C12 C11 C16 C15 -0.7(18) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C13 C52 C50 -112.0(18) . . . . ?
C12 C13 C52 C49 16(2) . . . . ?
C12 C13 C52 C51 125.9(16) . . . . ?
C13 C14 C15 C16 -3.0(19) . . . . ?
C13 C14 C15 C21 -178.3(12) . . . . ?
C14 C13 C52 C50 66(2) . . . . ?
C14 C13 C52 C49 -166.3(17) . . . . ?
C14 C13 C52 C51 -56(2) . . . . ?
C14 C15 C16 O14 -179.7(10) . . . . ?
C14 C15 C16 C11 3.9(17) . . . . ?
C14 C15 C21 C22 89.4(13) . . . . ?
C15 C21 C22 C23 -82.9(13) . . . . ?
C15 C21 C22 C26 93.3(12) . . . . ?
C16 C11 C12 C13 -3.8(18) . . . . ?
C16 C15 C21 C22 -85.7(14) . . . . ?
C52 C13 C14 C15 -179.1(12) . . . . ?
C21 C15 C16 O14 -4.3(16) . . . . ?
C21 C15 C16 C11 179.2(11) . . . . ?
C21 C22 C23 C24 -177.9(11) . . . . ?
C21 C22 C26 O13 -0.6(15) . . . . ?
C21 C22 C26 C27 175.4(10) . . . . ?
C22 C23 C24 C25 -2.8(19) . . . . ?
C22 C23 C24 C29 -176.4(12) . . . . ?
C22 C26 C27 C25 8.3(16) . . . . ?
C22 C26 C27 C28 -174.4(9) . . . . ?
C23 C22 C26 O13 175.7(10) . . . . ?
C23 C22 C26 C27 -8.3(15) . . . . ?
C23 C24 C25 C27 2.4(18) . . . . ?
C23 C24 C29 C30 67(2) . . . . ?
C23 C24 C29 C31 -62.6(18) . . . . ?
C23 C24 C29 C32 -176.7(13) . . . . ?
C24 C25 C27 C26 -5.5(19) . . . . ?
C24 C25 C27 C28 177.2(11) . . . . ?
C25 C24 C29 C30 -105.8(19) . . . . ?
C25 C24 C29 C31 124.8(17) . . . . ?
C25 C24 C29 C32 11(2) . . . . ?
C25 C27 C28 C38 -84.0(13) . . . 2_666 ?
C26 C22 C23 C24 5.8(18) . . . . ?
C26 C27 C28 C38 98.6(12) . . . 2_666 ?
C28 C38 C39 O11 -1.4(16) 2_666 . . . ?
C28 C38 C39 C34 179.0(10) 2_666 . . . ?
C29 C24 C25 C27 175.2(14) . . . . ?
C33 C5 C7 O12 -9.7(17) . . . . ?
C33 C5 C7 C8 175.0(10) . . . . ?
C33 C34 C35 C36 -177.5(12) . . . . ?
C33 C34 C39 O11 -1.0(15) . . . . ?
C33 C34 C39 C38 178.6(10) . . . . ?
C34 C35 C36 C37 1.8(18) . . . . ?
C34 C35 C36 C40 -179.6(12) . . . . ?
C35 C34 C39 O11 -177.1(9) . . . . ?
C35 C34 C39 C38 2.6(16) . . . . ?
C35 C36 C37 C38 -2.9(18) . . . . ?
C35 C36 C40 C41 159.9(16) . . . . ?
C35 C36 C40 C42 33(2) . . . . ?
C35 C36 C40 C43 -79.8(19) . . . . ?
C36 C37 C38 C28 -178.8(11) . . . 2_666 ?
C36 C37 C38 C39 3.9(17) . . . . ?
C37 C36 C40 C41 -22(2) . . . . ?
C37 C36 C40 C42 -148.6(16) . . . . ?
C37 C36 C40 C43 98.7(17) . . . . ?
C37 C38 C39 O11 175.9(9) . . . . ?
C37 C38 C39 C34 -3.7(16) . . . . ?
C39 C34 C35 C36 -1.6(17) . . . . ?
C40 C36 C37 C38 178.5(12) . . . . ?
C54 C55 C48 O8 81.4(14) . . . . ?
C54 C55 C48 O9 -95.0(16) . . . . ?
C56 C55 C48 O8 -159.5(13) . . . . ?
C56 C55 C48 O9 24.2(18) . . . . ?
C6 C55 C48 O8 -35.8(16) . . . . ?
C6 C55 C48 O9 147.8(14) . . . . ?
C44 C47 C53 O2 142.3(13) . . . . ?
C44 C47 C53 O3 -39.2(17) . . . . ?
C45 C47 C53 O2 -105.9(15) . . . . ?
C45 C47 C53 O3 72.6(16) . . . . ?
C46 C47 C53 O2 17.4(18) . . . . ?
C46 C47 C53 O3 -164.1(13) . . . . ?
C80 C77 C58 O6 -11(3) . . . . ?
C80 C77 C58 O7 176.2(18) . . . . ?
C79 C77 C58 O6 125(2) . . . . ?
C79 C77 C58 O7 -48(3) . . . . ?
C78 C77 C58 O6 -119(2) . . . . ?
C78 C77 C58 O7 68(2) . . . . ?
C58 Ti6 O1 C59 18(4) . . . . ?
C58 Ti6 O4 Ti7 88.4(7) . . . . ?
C58 Ti6 O4 Ti8 -94.5(7) . . . . ?
Ti3 O26 C90 O25 -60(2) . . . . ?
Ti3 O26 C90 O24 50(2) . . . . ?
Ti3 O26 C90 C88 -168.8(18) . . . . ?
Ti3 O27 C71 C72 39(6) . . . . ?
Ti3 O27 C71 C73 -112(4) . . . . ?
Ti3 O29 C91 O21 -56(2) . . . . ?
Ti3 O29 C91 O12A 55(3) . . . . ?
Ti3 O29 C91 C84 173.0(17) . . . . ?
Ti3 O30 C75 C74 -61(2) . . . . ?
Ti3 O30 C75 C76 84(2) . . . . ?
Ti2 Ti3 O27 C71 -159(4) . . . . ?
Ti2 Ti3 O30 C75 149.2(18) . . . . ?
Ti2 O21 C91 O29 35(3) . . . . ?
Ti2 O21 C91 C84 171.3(17) . . . . ?
Ti2 Ti5 O31 Ti3 -165.0(3) . . . 2_777 ?
Ti2 Ti5 O31 Ti2 27.4(9) . . . 2_777 ?
Ti2 O23 C81 C82 35(6) . . . . ?
Ti2 O23 C81 C83 132(4) . . . . ?
Ti2 O30 C75 C74 84(2) . . . . ?
Ti2 O30 C75 C76 -131.1(18) . . . . ?
Ti5 O25 C90 O26 81(2) 2_777 . . . ?
Ti5 O25 C90 C88 -148.0(15) 2_777 . . . ?
Ti5 O32 C70 O28 -22(2) . . . 2_777 ?
Ti5 O32 C70 C67 151.9(11) . . . . ?
O16 Ti5 O19 Ti2 41.3(7) . . . . ?
O16 Ti5 O31 Ti3 3(3) . . . 2_777 ?
O16 Ti5 O31 Ti2 -165(2) . . . 2_777 ?
O19 Ti5 O31 Ti3 -130.4(7) . . . 2_777 ?
O19 Ti5 O31 Ti2 62.0(8) . . . 2_777 ?
O25 Ti5 O19 Ti2 75(5) 2_777 . . . ?
O25 Ti5 O31 Ti3 41.9(7) 2_777 . . 2_777 ?
O25 Ti5 O31 Ti2 -125.8(7) 2_777 . . 2_777 ?
Ti1 Ti3 O27 C71 -120(4) . . . . ?
Ti1 Ti3 O30 C75 -171.9(18) . . . . ?
Ti1 O20 C1 C4 81(5) . . . . ?
Ti1 O20 C1 C3 -62(3) . . . . ?
Ti1 O24 C90 O26 -30(2) . . . . ?
Ti1 O24 C90 C88 -177.7(16) . . . . ?
Ti1 O30 C75 C74 128.8(17) . . . . ?
Ti1 O30 C75 C76 -86(2) . . . . ?
Ti4 O12A C91 O29 -73(2) 2_777 . . . ?
Ti4 O12A C91 C84 155.7(14) 2_777 . . . ?
Ti4 O32 C70 O28 35(2) . . . 2_777 ?
Ti4 O32 C70 C67 -150.9(11) . . . . ?
O18 Ti4 O17 Ti1 50.3(7) . . . . ?
O23A Ti4 O17 Ti1 -39.2(6) . . . . ?
O12A Ti4 O17 Ti1 -71(3) 2_777 . . . ?
O26 Ti3 O27 C71 -47(4) . . . . ?
O26 Ti3 O30 Ti2 104.1(5) . . . . ?
O26 Ti3 O30 Ti1 65.1(5) . . . . ?
O26 Ti3 O30 C75 -106.8(15) . . . . ?
O27 Ti3 O30 Ti2 -163.2(5) . . . . ?
O27 Ti3 O30 Ti1 157.9(5) . . . . ?
O27 Ti3 O30 C75 -14.0(16) . . . . ?
O28 Ti3 O27 C71 40(4) . . . . ?
O29 Ti3 O27 C71 125(4) . . . . ?
O29 Ti3 O30 Ti2 -67.1(5) . . . . ?
O29 Ti3 O30 Ti1 -106.1(5) . . . . ?
O29 Ti3 O30 C75 82.0(15) . . . . ?
O30 Ti3 O27 C71 -142(4) . . . . ?
O31 Ti3 O30 Ti2 19.5(4) 2_777 . . . ?
O31 Ti3 O30 Ti1 -19.4(4) 2_777 . . . ?
O31 Ti3 O30 C75 168.7(16) 2_777 . . . ?
O31 Ti5 O19 Ti2 -147.8(5) . . . . ?
O31 Ti4 O17 Ti1 149.1(5) . . . . ?
O32 Ti5 O19 Ti2 122.5(6) . . . . ?
O32 Ti5 O31 Ti3 -46.6(6) . . . 2_777 ?
O32 Ti5 O31 Ti2 145.7(6) . . . 2_777 ?
O32 Ti4 O17 Ti1 -123.0(5) . . . . ?
C62 C88 C90 O24 -4(4) . . . . ?
C62 C88 C90 O26 -146(3) . . . . ?
C63 C88 C90 O24 168(2) . . . . ?
C63 C88 C90 O26 26(4) . . . . ?
C64 C88 C90 O24 -99(2) . . . . ?
C64 C88 C90 O26 119(3) . . . . ?
C65 C88 C90 O26 -51(3) . . . . ?
C66 C67 C70 O28 34(2) . . . 2_777 ?
C66 C67 C70 O32 -140.4(17) . . . . ?
C68 C67 C70 O28 155.2(16) . . . 2_777 ?
C68 C67 C70 O32 -20(2) . . . . ?
C69 C67 C70 O28 -80(2) . . . 2_777 ?
C69 C67 C70 O32 105(2) . . . . ?
C85 C84 C91 O21 179(3) . . . . ?
C85 C84 C91 O12A 75(3) . . . . ?
C85 C84 C91 O29 -52(4) . . . . ?
C86 C84 C91 O21 25(3) . . . . ?
C86 C84 C91 O12A -80(3) . . . . ?
C86 C84 C91 O29 153(2) . . . . ?
C87 C84 C91 O21 -75(3) . . . . ?
C87 C84 C91 O12A -180(2) . . . . ?
C87 C84 C91 O29 54(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.088 -0.034 0.390 15.9 0.5 ?
2 -0.088 0.034 0.610 15.9 0.5 ?
3 -0.067 0.296 0.281 28.1 0.0 ?
4 0.000 0.500 0.000 31.7 0.0 ?
5 0.067 0.704 0.719 28.1 0.0 ?
6 0.277 0.419 0.803 56.3 2.6 ?
7 0.487 0.066 0.582 25.5 0.0 ?
8 0.513 0.934 0.418 25.5 0.0 ?
9 0.485 0.732 0.294 22.6 0.4 ?
10 0.515 0.268 0.706 22.6 0.4 ?
11 0.723 0.581 0.197 56.3 2.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti6-3
_database_code_depnum_ccdc_archive 'CCDC 2019353'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H164 O30 Ti6'
_chemical_formula_sum            'C128 H164 O30 Ti6'
_chemical_formula_weight         2469.98
_chemical_melting_point          ?
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'
Ti Ti 0.2776 0.4457 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.6540(7)
_cell_length_b                   15.3326(5)
_cell_length_c                   24.8024(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.9960(10)
_cell_angle_gamma                90
_cell_volume                     6453.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8406
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.791
_cell_measurement_theta_min      2.513
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7972
_reflns_number_total             11864
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11864
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+10.2771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C12 \\sim C10-C62 \\sim C10-C13 \\sim C10-C63 \\sim C10-C11 \\sim C10-C64
 with sigma of 0.01
 C65-C66 \\sim C65-C67 \\sim C65-C68 \\sim C65-C70 \\sim C65-C71 \\sim C65-C7
 with sigma of 0.01
 C59-C44 \\sim C59-C45 \\sim C59-C69
 with sigma of 0.01
 C1-C2 \\sim C1-C3 \\sim C4-C5 \\sim C4-C6
 with sigma of 0.01
3. Rigid bond restraints
 O6, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C65, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O6 \\sim C54: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
C65 \\sim C7: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
Uanis(C70) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(1)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C1)=
 Sof(H1)=FVAR(2)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 1-FVAR(3)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 FVAR(3)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(4)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C52(H52), C1(H1), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C36(H36A,H36B), C40(H40A,H40B), C43(H43A,H43B)
6.c Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C18(H18), C19(H19), C27(H27), C29(H29), C38(H38),
 C41(H41), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C57(H57)
6.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C69(H69A,H69B,H69C), C45(H45A,H45B,H45C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C51(H51A,H51B,
 H51C), C53(H53A,H53B,H53C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C7(H7A,
 H7B,H7C), C71(H71A,H71B,H71C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ti3 Ti 0.26519(4) 0.44238(5) 0.39986(3) 0.02783(19) Uani 1 1 d . . . . .
Ti2 Ti 0.74278(4) 0.48940(5) 0.48266(3) 0.02802(19) Uani 1 1 d . . . . .
Ti1 Ti 0.86715(5) 0.42346(5) 0.62021(3) 0.0366(2) Uani 1 1 d . . . . .
O12 O 0.19055(16) 0.50211(17) 0.33658(12) 0.0334(7) Uani 1 1 d . . . . .
O8 O 0.66942(16) 0.43677(17) 0.59106(12) 0.0335(7) Uani 1 1 d . . . . .
O5 O 0.81210(17) 0.38972(19) 0.47230(12) 0.0378(7) Uani 1 1 d . . . . .
O15 O 0.79934(16) 0.57531(18) 0.46170(12) 0.0337(7) Uani 1 1 d . . . . .
O1 O 0.96407(18) 0.4628(2) 0.64572(14) 0.0558(9) Uani 1 1 d . . . . .
O2 O 0.8560(2) 0.3267(2) 0.65706(15) 0.0564(9) Uani 1 1 d . . . . .
O9 O 0.5121(2) 0.2043(2) 0.52084(19) 0.0750(12) Uani 1 1 d . . . . .
O6 O 0.8920(4) 0.1544(3) 0.4224(3) 0.1101(18) Uani 1 1 d . U . . .
O3 O 0.80347(15) 0.49060(17) 0.56308(11) 0.0300(6) Uani 1 1 d . . . . .
O11 O 0.31606(16) 0.42788(17) 0.48109(11) 0.0311(6) Uani 1 1 d . . . . .
O14 O 0.66849(16) 0.48286(17) 0.41549(11) 0.0313(6) Uani 1 1 d . . . . .
O10 O 0.34474(16) 0.39884(17) 0.37518(11) 0.0305(6) Uani 1 1 d . . . . .
O7 O 0.67681(17) 0.39105(17) 0.50690(12) 0.0348(7) Uani 1 1 d . . . . .
O13 O 0.20746(16) 0.34031(17) 0.39292(12) 0.0321(7) Uani 1 1 d . . . . .
O4 O 0.8830(2) 0.3464(2) 0.55760(14) 0.0553(9) Uani 1 1 d . . . . .
C00J C 0.2262(2) 0.2566(3) 0.40940(18) 0.0328(10) Uani 1 1 d . . . . .
C00M C 0.6517(2) 0.3853(3) 0.54994(19) 0.0317(10) Uani 1 1 d . . . . .
C59 C 0.5698(3) 0.1727(3) 0.3226(2) 0.0560(14) Uani 1 1 d D . . . .
C10 C 0.3040(3) -0.0040(3) 0.4699(2) 0.0642(16) Uani 1 1 d D . . . .
C44 C 0.6531(3) 0.1929(4) 0.3548(3) 0.087(2) Uani 1 1 d D . . . .
H44A H 0.688572 0.149654 0.345771 0.131 Uiso 1 1 calc R U . . .
H44B H 0.657832 0.191193 0.395072 0.131 Uiso 1 1 calc R U . . .
H44C H 0.667230 0.251210 0.344519 0.131 Uiso 1 1 calc R U . . .
C69 C 0.5591(5) 0.1778(7) 0.2596(3) 0.140(4) Uani 1 1 d D . . . .
H69A H 0.568192 0.237860 0.249277 0.210 Uiso 1 1 calc R U . . .
H69B H 0.505327 0.160179 0.239588 0.210 Uiso 1 1 calc R U . . .
H69C H 0.596853 0.138830 0.249342 0.210 Uiso 1 1 calc R U . . .
C46 C 0.8351(2) 0.7245(3) 0.45825(18) 0.0319(10) Uani 1 1 d . . . . .
C60 C 0.8427(3) 0.7961(3) 0.4260(2) 0.0401(11) Uani 1 1 d . . . . .
H60 H 0.865262 0.847880 0.444697 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8189(3) 0.7959(3) 0.3676(2) 0.0397(11) Uani 1 1 d . . . . .
C61 C 0.7890(2) 0.7174(3) 0.34202(19) 0.0370(10) Uani 1 1 d . . . . .
H61 H 0.772455 0.714851 0.302218 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7824(2) 0.6426(3) 0.37227(18) 0.0320(10) Uani 1 1 d . . . . .
C9 C 0.8050(2) 0.6469(3) 0.43063(18) 0.0298(9) Uani 1 1 d . . . . .
C65 C 0.8234(3) 0.8789(3) 0.3341(2) 0.0509(13) Uani 1 1 d D U . . .
C14 C 0.7483(2) 0.5602(3) 0.34111(18) 0.0326(10) Uani 1 1 d . . . . .
H14A H 0.762671 0.557415 0.305293 0.039 Uiso 1 1 calc R U . . .
H14B H 0.771545 0.508796 0.363831 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6599(2) 0.5567(3) 0.32911(17) 0.0292(9) Uani 1 1 d . . . . .
C16 C 0.6237(2) 0.5179(2) 0.36692(17) 0.0276(9) Uani 1 1 d . . . . .
C17 C 0.5422(2) 0.5125(3) 0.35492(17) 0.0303(9) Uani 1 1 d . . . . .
C18 C 0.4963(2) 0.5512(3) 0.30576(19) 0.0349(10) Uani 1 1 d . . . . .
H18 H 0.440534 0.548399 0.297639 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6117(2) 0.5943(3) 0.28031(18) 0.0323(10) Uani 1 1 d . . . . .
H19 H 0.635635 0.621035 0.254609 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5300(2) 0.5940(3) 0.26793(18) 0.0344(10) Uani 1 1 d . . . . .
C21 C 0.4764(3) 0.6379(3) 0.2158(2) 0.0418(11) Uani 1 1 d . . . . .
C45 C 0.5523(4) 0.0785(4) 0.3330(5) 0.139(4) Uani 1 1 d D . . . .
H45A H 0.594318 0.041180 0.326990 0.209 Uiso 1 1 calc R U . . .
H45B H 0.501848 0.061450 0.307088 0.209 Uiso 1 1 calc R U . . .
H45C H 0.549555 0.071928 0.371725 0.209 Uiso 1 1 calc R U . . .
C22 C 0.4262(3) 0.7069(3) 0.2344(2) 0.0624(16) Uani 1 1 d . . . . .
H22A H 0.392484 0.678689 0.254726 0.094 Uiso 1 1 calc R U . . .
H22B H 0.393218 0.736994 0.201355 0.094 Uiso 1 1 calc R U . . .
H22C H 0.460697 0.749244 0.259023 0.094 Uiso 1 1 calc R U . . .
C23 C 0.5231(4) 0.6813(4) 0.1803(3) 0.079(2) Uani 1 1 d . . . . .
H23A H 0.558797 0.724749 0.202908 0.118 Uiso 1 1 calc R U . . .
H23B H 0.486867 0.709976 0.148086 0.118 Uiso 1 1 calc R U . . .
H23C H 0.553874 0.637138 0.167035 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4225(3) 0.5708(3) 0.1792(2) 0.0589(15) Uani 1 1 d . . . . .
H24A H 0.454385 0.526037 0.167599 0.088 Uiso 1 1 calc R U . . .
H24B H 0.388749 0.599603 0.145885 0.088 Uiso 1 1 calc R U . . .
H24C H 0.389518 0.543509 0.200447 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4767(2) 0.3739(3) 0.37138(17) 0.0313(9) Uani 1 1 d . . . . .
C27 C 0.5308(3) 0.3164(3) 0.35869(19) 0.0385(11) Uani 1 1 d . . . . .
H27 H 0.583769 0.335108 0.364422 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5103(3) 0.2335(3) 0.33816(19) 0.0387(11) Uani 1 1 d . . . . .
C29 C 0.4319(3) 0.2094(3) 0.32853(19) 0.0394(11) Uani 1 1 d . . . . .
H29 H 0.416042 0.153325 0.313254 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3759(2) 0.2640(3) 0.34036(18) 0.0323(10) Uani 1 1 d . . . . .
C31 C 0.3997(2) 0.3464(3) 0.36274(17) 0.0292(9) Uani 1 1 d . . . . .
C32 C 0.3778(3) 0.3686(3) 0.5068(2) 0.0521(13) Uani 1 1 d . . . . .
H32A H 0.375781 0.318081 0.482261 0.078 Uiso 1 1 calc R U . . .
H32B H 0.371164 0.349167 0.542870 0.078 Uiso 1 1 calc R U . . .
H32C H 0.428795 0.397921 0.512944 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2585(3) 0.5118(4) 0.2642(2) 0.0538(13) Uani 1 1 d . . . . .
H33A H 0.290873 0.558833 0.285598 0.081 Uiso 1 1 calc R U . . .
H33B H 0.250309 0.522022 0.224022 0.081 Uiso 1 1 calc R U . . .
H33C H 0.285352 0.455864 0.274664 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1798(3) 0.5099(3) 0.27717(19) 0.0385(10) Uani 1 1 d . . . . .
H34 H 0.152276 0.566332 0.264443 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1281(3) 0.4370(3) 0.2470(2) 0.0562(14) Uani 1 1 d . . . . .
H35A H 0.154682 0.381013 0.258093 0.084 Uiso 1 1 calc R U . . .
H35B H 0.117888 0.444828 0.206456 0.084 Uiso 1 1 calc R U . . .
H35C H 0.078067 0.437564 0.256961 0.084 Uiso 1 1 calc R U . . .
C36 C 0.2908(3) 0.2371(3) 0.33053(19) 0.0376(11) Uani 1 1 d . . . . .
H36A H 0.256670 0.287323 0.314750 0.045 Uiso 1 1 calc R U . . .
H36B H 0.278947 0.189825 0.302217 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2703(2) 0.2060(3) 0.38226(18) 0.0347(10) Uani 1 1 d . . . . .
C38 C 0.2939(3) 0.1232(3) 0.4025(2) 0.0416(11) Uani 1 1 d . . . . .
H38 H 0.325423 0.089879 0.384644 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2734(3) 0.0869(3) 0.4477(2) 0.0473(12) Uani 1 1 d . . . . .
C40 C 0.5022(2) 0.4645(3) 0.39327(18) 0.0328(10) Uani 1 1 d . . . . .
H40A H 0.539127 0.460113 0.431297 0.039 Uiso 1 1 calc R U . . .
H40B H 0.455581 0.498083 0.396140 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2262(3) 0.1369(3) 0.4717(2) 0.0445(12) Uani 1 1 d . . . . .
H41 H 0.210286 0.112726 0.502109 0.053 Uiso 1 1 calc R U . . .
C42 C 0.2006(3) 0.2207(3) 0.45382(18) 0.0361(10) Uani 1 1 d . . . . .
C43 C 0.1429(2) 0.2701(3) 0.47801(18) 0.0361(10) Uani 1 1 d . . . . .
H43A H 0.090651 0.241846 0.464763 0.043 Uiso 1 1 calc R U . . .
H43B H 0.137701 0.330163 0.462798 0.043 Uiso 1 1 calc R U . . .
C11 C 0.366(2) 0.0072(12) 0.5259(11) 0.105(8) Uani 0.57(6) 1 d D U P A 1
H11A H 0.410288 0.040398 0.520382 0.157 Uiso 0.57(6) 1 calc R U P A 1
H11B H 0.383771 -0.050300 0.541456 0.157 Uiso 0.57(6) 1 calc R U P A 1
H11C H 0.342420 0.038598 0.551854 0.157 Uiso 0.57(6) 1 calc R U P A 1
C12 C 0.3307(10) -0.0573(6) 0.4263(4) 0.090(4) Uani 0.76(2) 1 d D U P A 1
H12A H 0.287802 -0.060399 0.391514 0.135 Uiso 0.76(2) 1 calc R U P A 1
H12B H 0.344880 -0.116383 0.440660 0.135 Uiso 0.76(2) 1 calc R U P A 1
H12C H 0.376669 -0.029294 0.418758 0.135 Uiso 0.76(2) 1 calc R U P A 1
C13 C 0.2375(8) -0.0554(6) 0.4835(8) 0.098(5) Uani 0.76(2) 1 d D U P A 1
H13A H 0.224838 -0.029066 0.515999 0.148 Uiso 0.76(2) 1 calc R U P A 1
H13B H 0.254286 -0.115929 0.492216 0.148 Uiso 0.76(2) 1 calc R U P A 1
H13C H 0.190807 -0.054130 0.451178 0.148 Uiso 0.76(2) 1 calc R U P A 1
C63 C 0.272(2) -0.032(2) 0.5183(13) 0.078(11) Uani 0.24(2) 1 d D U P A 2
H63A H 0.293307 0.005360 0.550830 0.117 Uiso 0.24(2) 1 calc R U P A 2
H63B H 0.286841 -0.092953 0.528350 0.117 Uiso 0.24(2) 1 calc R U P A 2
H63C H 0.214064 -0.027612 0.506863 0.117 Uiso 0.24(2) 1 calc R U P A 2
C62 C 0.270(3) -0.0637(17) 0.4200(10) 0.094(12) Uani 0.24(2) 1 d D U P A 2
H62A H 0.214452 -0.076740 0.417929 0.141 Uiso 0.24(2) 1 calc R U P A 2
H62B H 0.299783 -0.118064 0.424580 0.141 Uiso 0.24(2) 1 calc R U P A 2
H62C H 0.272165 -0.034548 0.385390 0.141 Uiso 0.24(2) 1 calc R U P A 2
C47 C 0.5955(3) 0.3144(3) 0.5504(2) 0.0412(11) Uani 1 1 d . . . B 2
C48 C 0.5620(3) 0.2905(3) 0.5942(2) 0.0547(14) Uani 1 1 d . . . B 2
H48 H 0.572836 0.316216 0.630337 0.066 Uiso 1 1 calc R U . B 2
C49 C 0.5122(3) 0.2249(3) 0.5746(2) 0.0566(14) Uani 1 1 d . . . B 2
H49 H 0.481113 0.196557 0.595113 0.068 Uiso 1 1 calc R U . B 2
C50 C 0.5633(3) 0.2596(3) 0.5067(2) 0.0549(14) Uani 1 1 d . . . B 2
H50 H 0.575043 0.260139 0.471511 0.066 Uiso 1 1 calc R U . B 2
C51 C 0.8868(6) 0.1781(5) 0.6725(4) 0.145(4) Uani 1 1 d . . . C 2
H51A H 0.931270 0.191782 0.657477 0.217 Uiso 1 1 calc R U . C 2
H51B H 0.867075 0.119531 0.660344 0.217 Uiso 1 1 calc R U . C 2
H51C H 0.904107 0.180323 0.713530 0.217 Uiso 1 1 calc R U . C 2
C52 C 0.8233(4) 0.2424(3) 0.6515(3) 0.0675(17) Uani 1 1 d . . . C 2
H52 H 0.799063 0.230924 0.610638 0.081 Uiso 1 1 calc R U . C 2
C53 C 0.7599(4) 0.2399(5) 0.6800(3) 0.095(2) Uani 1 1 d . . . C 2
H53A H 0.782843 0.247854 0.720457 0.143 Uiso 1 1 calc R U . C 2
H53B H 0.732919 0.183503 0.673064 0.143 Uiso 1 1 calc R U . C 2
H53C H 0.722075 0.286808 0.665474 0.143 Uiso 1 1 calc R U . C 2
C54 C 0.9467(4) 0.1364(4) 0.4762(4) 0.086(2) Uani 1 1 d . U . D 2
H54 H 0.981562 0.088087 0.485133 0.103 Uiso 1 1 calc R U . D 2
C55 C 0.9397(4) 0.1975(4) 0.5100(3) 0.0730(18) Uani 1 1 d . . . D 2
H55 H 0.967586 0.200112 0.548618 0.088 Uiso 1 1 calc R U . D 2
C56 C 0.8848(3) 0.2602(3) 0.4815(2) 0.0462(12) Uani 1 1 d . . . D 2
C57 C 0.8581(4) 0.2315(4) 0.4286(3) 0.0704(17) Uani 1 1 d . . . D 2
H57 H 0.820587 0.261221 0.399582 0.084 Uiso 1 1 calc R U . D 2
C58 C 0.8580(3) 0.3375(3) 0.5051(2) 0.0394(11) Uani 1 1 d . . . D 2
C67 C 0.7382(9) 0.901(3) 0.306(2) 0.086(14) Uani 0.161(9) 1 d D U P E 2
H67A H 0.724920 0.956698 0.320641 0.129 Uiso 0.161(9) 1 calc R U P E 2
H67B H 0.704151 0.854996 0.313648 0.129 Uiso 0.161(9) 1 calc R U P E 2
H67C H 0.730300 0.906021 0.265409 0.129 Uiso 0.161(9) 1 calc R U P E 2
C70 C 0.864(2) 0.855(2) 0.2899(14) 0.070(12) Uani 0.161(9) 1 d D U P E 2
H70A H 0.834023 0.809755 0.265294 0.105 Uiso 0.161(9) 1 calc R U P E 2
H70B H 0.917386 0.832970 0.308176 0.105 Uiso 0.161(9) 1 calc R U P E 2
H70C H 0.868305 0.906727 0.267622 0.105 Uiso 0.161(9) 1 calc R U P E 2
C7 C 0.876(2) 0.9467(18) 0.3704(13) 0.060(5) Uani 0.161(9) 1 d D U P E 2
H7A H 0.881135 0.997131 0.347339 0.091 Uiso 0.161(9) 1 calc R U P E 2
H7B H 0.928358 0.921529 0.387179 0.091 Uiso 0.161(9) 1 calc R U P E 2
H7C H 0.853072 0.965409 0.400230 0.091 Uiso 0.161(9) 1 calc R U P E 2
C71 C 0.9081(4) 0.9063(6) 0.3449(4) 0.084(3) Uani 0.839(9) 1 d D . P E 1
H71A H 0.911165 0.958589 0.322892 0.126 Uiso 0.839(9) 1 calc R U P E 1
H71B H 0.938248 0.859048 0.333968 0.126 Uiso 0.839(9) 1 calc R U P E 1
H71C H 0.930179 0.919036 0.384898 0.126 Uiso 0.839(9) 1 calc R U P E 1
C66 C 0.7776(6) 0.9519(5) 0.3523(4) 0.095(3) Uani 0.839(9) 1 d D . P E 1
H66A H 0.779804 1.004443 0.330304 0.142 Uiso 0.839(9) 1 calc R U P E 1
H66B H 0.800931 0.964354 0.392242 0.142 Uiso 0.839(9) 1 calc R U P E 1
H66C H 0.722607 0.934024 0.346225 0.142 Uiso 0.839(9) 1 calc R U P E 1
C68 C 0.7892(6) 0.8666(5) 0.2714(3) 0.089(3) Uani 0.839(9) 1 d D . P E 1
H68A H 0.733897 0.848751 0.263468 0.133 Uiso 0.839(9) 1 calc R U P E 1
H68B H 0.819028 0.821540 0.258091 0.133 Uiso 0.839(9) 1 calc R U P E 1
H68C H 0.792484 0.921686 0.252082 0.133 Uiso 0.839(9) 1 calc R U P E 1
C2 C 1.0189(18) 0.5403(14) 0.5789(7) 0.085(7) Uani 0.501(17) 1 d D . P F 1
H2A H 1.050204 0.487706 0.578299 0.128 Uiso 0.501(17) 1 calc R U P F 1
H2B H 1.048331 0.591701 0.572581 0.128 Uiso 0.501(17) 1 calc R U P F 1
H2C H 0.969106 0.536521 0.549216 0.128 Uiso 0.501(17) 1 calc R U P F 1
C3 C 1.0735(7) 0.5614(11) 0.6830(6) 0.062(4) Uani 0.501(17) 1 d D . P F 1
H3A H 1.057596 0.563972 0.717802 0.093 Uiso 0.501(17) 1 calc R U P F 1
H3B H 1.099266 0.616271 0.677965 0.093 Uiso 0.501(17) 1 calc R U P F 1
H3C H 1.110332 0.512912 0.684961 0.093 Uiso 0.501(17) 1 calc R U P F 1
C1 C 1.0022(6) 0.5478(12) 0.6344(5) 0.062(5) Uani 0.501(17) 1 d D . P F 1
H1 H 0.964494 0.597000 0.632980 0.074 Uiso 0.501(17) 1 calc R U P F 1
C4 C 1.0344(8) 0.4929(9) 0.6364(5) 0.059(4) Uani 0.499(17) 1 d D . P F 2
H4 H 1.080298 0.455635 0.655859 0.071 Uiso 0.499(17) 1 calc R U P F 2
C6 C 1.0395(17) 0.5816(12) 0.6622(13) 0.135(11) Uani 0.499(17) 1 d D U P F 2
H6A H 0.990002 0.613017 0.646287 0.203 Uiso 0.499(17) 1 calc R U P F 2
H6B H 1.083110 0.613991 0.654340 0.203 Uiso 0.499(17) 1 calc R U P F 2
H6C H 1.048625 0.575968 0.702839 0.203 Uiso 0.499(17) 1 calc R U P F 2
C5 C 1.0243(15) 0.4965(16) 0.5747(6) 0.088(7) Uani 0.499(17) 1 d D . P F 2
H5A H 1.017366 0.437251 0.559307 0.133 Uiso 0.499(17) 1 calc R U P F 2
H5B H 1.071084 0.522954 0.567535 0.133 Uiso 0.499(17) 1 calc R U P F 2
H5C H 0.977768 0.531587 0.556847 0.133 Uiso 0.499(17) 1 calc R U P F 2
C64 C 0.3910(10) 0.0043(14) 0.501(2) 0.081(9) Uani 0.43(6) 1 d D U P A 2
H64A H 0.419775 0.027658 0.475684 0.122 Uiso 0.43(6) 1 calc R U P A 2
H64B H 0.412088 -0.053230 0.514613 0.122 Uiso 0.43(6) 1 calc R U P A 2
H64C H 0.397082 0.043834 0.533056 0.122 Uiso 0.43(6) 1 calc R U P A 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
Ti3 Ti2 3.1354(10) 3_666 ?
Ti3 Ti1 3.0491(10) 3_666 ?
Ti3 O12 1.974(3) . ?
Ti3 O8 2.162(3) 3_666 ?
Ti3 O3 1.996(3) 3_666 ?
Ti3 O11 1.979(3) . ?
Ti3 O10 1.807(3) . ?
Ti3 O13 1.850(3) . ?
Ti2 O5 2.018(3) . ?
Ti2 O15 1.813(3) . ?
Ti2 O3 1.987(3) . ?
Ti2 O11 2.003(3) 3_666 ?
Ti2 O14 1.817(3) . ?
Ti2 O7 2.092(3) . ?
Ti1 O12 2.022(3) 3_666 ?
Ti1 O1 1.759(3) . ?
Ti1 O2 1.781(3) . ?
Ti1 O3 1.858(3) . ?
Ti1 O4 2.031(3) . ?
O12 C34 1.438(5) . ?
O8 C00M 1.259(5) . ?
O5 C58 1.264(5) . ?
O15 C9 1.361(5) . ?
O1 C1 1.529(15) . ?
O1 C4 1.403(11) . ?
O2 C52 1.407(6) . ?
O9 C49 1.370(6) . ?
O9 C50 1.354(6) . ?
O6 C54 1.442(9) . ?
O6 C57 1.354(7) . ?
O11 C32 1.427(5) . ?
O14 C16 1.357(5) . ?
O10 C31 1.359(5) . ?
O7 C00M 1.267(5) . ?
O13 C00J 1.359(5) . ?
O4 C58 1.262(5) . ?
C00J C37 1.396(6) . ?
C00J C42 1.413(6) . ?
C00M C47 1.473(6) . ?
C59 C44 1.500(6) . ?
C59 C69 1.523(6) . ?
C59 C45 1.513(6) . ?
C59 C28 1.531(6) . ?
C10 C39 1.541(7) . ?
C10 C11 1.518(8) . ?
C10 C12 1.531(7) . ?
C10 C13 1.526(7) . ?
C10 C63 1.528(9) . ?
C10 C62 1.524(9) . ?
C10 C64 1.523(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C46 C60 1.385(6) . ?
C46 C9 1.402(6) . ?
C46 C43 1.522(6) 3_666 ?
C60 H60 0.9500 . ?
C60 C25 1.392(6) . ?
C25 C61 1.394(6) . ?
C25 C65 1.535(6) . ?
C61 H61 0.9500 . ?
C61 C8 1.393(6) . ?
C8 C9 1.393(6) . ?
C8 C14 1.517(6) . ?
C65 C67 1.513(9) . ?
C65 C70 1.517(9) . ?
C65 C7 1.515(9) . ?
C65 C71 1.505(6) . ?
C65 C66 1.520(6) . ?
C65 C68 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(6) . ?
C15 C16 1.405(5) . ?
C15 C19 1.398(6) . ?
C16 C17 1.389(5) . ?
C17 C18 1.396(6) . ?
C17 C40 1.521(6) . ?
C18 H18 0.9500 . ?
C18 C20 1.405(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 C21 1.531(6) . ?
C21 C22 1.530(7) . ?
C21 C23 1.517(7) . ?
C21 C24 1.521(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.398(6) . ?
C26 C31 1.383(6) . ?
C26 C40 1.514(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 C31 1.398(6) . ?
C30 C36 1.511(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.510(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.505(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.503(6) . ?
C37 C38 1.388(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(7) . ?
C39 C41 1.382(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C42 C43 1.519(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C47 C48 1.420(6) . ?
C47 C50 1.366(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.336(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.476(9) . ?
C52 H52 1.0000 . ?
C52 C53 1.481(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.285(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(7) . ?
C56 C57 1.338(7) . ?
C56 C58 1.458(6) . ?
C57 H57 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.489(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1 1.499(9) . ?
C1 H1 1.0000 . ?
C4 H4 1.0000 . ?
C4 C6 1.495(10) . ?
C4 C5 1.491(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
Ti1 Ti3 Ti2 72.42(3) 3_666 3_666 ?
O12 Ti3 Ti2 113.14(9) . 3_666 ?
O12 Ti3 Ti1 40.87(8) . 3_666 ?
O12 Ti3 O8 84.58(11) . 3_666 ?
O12 Ti3 O3 76.72(11) . 3_666 ?
O12 Ti3 O11 151.33(12) . . ?
O8 Ti3 Ti2 77.09(8) 3_666 3_666 ?
O8 Ti3 Ti1 78.58(8) 3_666 3_666 ?
O3 Ti3 Ti2 37.98(8) 3_666 3_666 ?
O3 Ti3 Ti1 36.16(8) 3_666 3_666 ?
O3 Ti3 O8 83.41(11) 3_666 3_666 ?
O11 Ti3 Ti2 38.32(8) . 3_666 ?
O11 Ti3 Ti1 110.75(8) . 3_666 ?
O11 Ti3 O8 84.88(11) . 3_666 ?
O11 Ti3 O3 75.63(11) . 3_666 ?
O10 Ti3 Ti2 132.53(9) . 3_666 ?
O10 Ti3 Ti1 145.68(9) . 3_666 ?
O10 Ti3 O12 108.23(12) . . ?
O10 Ti3 O8 84.80(11) . 3_666 ?
O10 Ti3 O3 166.72(12) . 3_666 ?
O10 Ti3 O11 97.25(12) . . ?
O10 Ti3 O13 96.64(12) . . ?
O13 Ti3 Ti2 101.77(9) . 3_666 ?
O13 Ti3 Ti1 100.24(9) . 3_666 ?
O13 Ti3 O12 95.08(12) . . ?
O13 Ti3 O8 178.54(12) . 3_666 ?
O13 Ti3 O3 95.13(12) . 3_666 ?
O13 Ti3 O11 94.78(12) . . ?
O5 Ti2 Ti3 123.72(9) . 3_666 ?
O5 Ti2 O7 84.02(11) . . ?
O15 Ti2 Ti3 101.15(9) . 3_666 ?
O15 Ti2 O5 96.46(12) . . ?
O15 Ti2 O3 95.39(12) . . ?
O15 Ti2 O11 93.64(12) . 3_666 ?
O15 Ti2 O14 95.31(13) . . ?
O15 Ti2 O7 179.52(13) . . ?
O3 Ti2 Ti3 38.18(8) . 3_666 ?
O3 Ti2 O5 87.52(12) . . ?
O3 Ti2 O11 75.31(11) . 3_666 ?
O3 Ti2 O7 84.67(11) . . ?
O11 Ti2 Ti3 37.80(8) 3_666 3_666 ?
O11 Ti2 O5 160.82(12) 3_666 . ?
O11 Ti2 O7 85.91(11) 3_666 . ?
O14 Ti2 Ti3 131.65(9) . 3_666 ?
O14 Ti2 O5 98.70(12) . . ?
O14 Ti2 O3 166.94(12) . . ?
O14 Ti2 O11 96.54(12) . 3_666 ?
O14 Ti2 O7 84.57(12) . . ?
O7 Ti2 Ti3 78.60(8) . 3_666 ?
O12 Ti1 Ti3 39.70(8) 3_666 3_666 ?
O12 Ti1 O4 158.29(13) 3_666 . ?
O1 Ti1 Ti3 116.94(13) . 3_666 ?
O1 Ti1 O12 101.43(15) . 3_666 ?
O1 Ti1 O2 109.56(17) . . ?
O1 Ti1 O3 114.10(15) . . ?
O1 Ti1 O4 98.56(16) . . ?
O2 Ti1 Ti3 117.23(12) . 3_666 ?
O2 Ti1 O12 93.16(13) . 3_666 ?
O2 Ti1 O3 136.33(16) . . ?
O2 Ti1 O4 88.06(15) . . ?
O3 Ti1 Ti3 39.33(8) . 3_666 ?
O3 Ti1 O12 78.71(11) . 3_666 ?
O3 Ti1 O4 85.47(13) . . ?
O4 Ti1 Ti3 121.90(10) . 3_666 ?
Ti3 O12 Ti1 99.43(12) . 3_666 ?
C34 O12 Ti3 136.4(2) . . ?
C34 O12 Ti1 123.5(2) . 3_666 ?
C00M O8 Ti3 128.9(3) . 3_666 ?
C58 O5 Ti2 134.6(3) . . ?
C9 O15 Ti2 151.7(3) . . ?
C1 O1 Ti1 131.3(5) . . ?
C4 O1 Ti1 150.6(6) . . ?
C52 O2 Ti1 144.6(4) . . ?
C50 O9 C49 106.7(4) . . ?
C57 O6 C54 105.4(5) . . ?
Ti2 O3 Ti3 103.84(12) . 3_666 ?
Ti1 O3 Ti3 104.51(13) . 3_666 ?
Ti1 O3 Ti2 143.69(15) . . ?
Ti3 O11 Ti2 103.88(12) . 3_666 ?
C32 O11 Ti3 127.1(3) . . ?
C32 O11 Ti2 129.0(3) . 3_666 ?
C16 O14 Ti2 152.8(2) . . ?
C31 O10 Ti3 164.8(3) . . ?
C00M O7 Ti2 130.1(3) . . ?
C00J O13 Ti3 133.5(3) . . ?
C58 O4 Ti1 140.3(3) . . ?
O13 C00J C37 120.1(4) . . ?
O13 C00J C42 119.9(4) . . ?
C37 C00J C42 120.0(4) . . ?
O8 C00M O7 124.9(4) . . ?
O8 C00M C47 118.3(4) . . ?
O7 C00M C47 116.8(4) . . ?
C44 C59 C69 111.2(6) . . ?
C44 C59 C45 108.8(5) . . ?
C44 C59 C28 112.3(4) . . ?
C69 C59 C28 109.1(4) . . ?
C45 C59 C69 104.6(7) . . ?
C45 C59 C28 110.6(4) . . ?
C11 C10 C39 108.5(8) . . ?
C11 C10 C12 115.1(18) . . ?
C11 C10 C13 104.9(19) . . ?
C12 C10 C39 112.1(5) . . ?
C13 C10 C39 109.4(5) . . ?
C13 C10 C12 106.7(7) . . ?
C63 C10 C39 111.6(12) . . ?
C62 C10 C39 103.3(14) . . ?
C62 C10 C63 108.4(18) . . ?
C64 C10 C39 108.1(9) . . ?
C64 C10 C63 100(3) . . ?
C64 C10 C62 126(3) . . ?
C59 C44 H44A 109.5 . . ?
C59 C44 H44B 109.5 . . ?
C59 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C59 C69 H69A 109.5 . . ?
C59 C69 H69B 109.5 . . ?
C59 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C60 C46 C9 118.3(4) . . ?
C60 C46 C43 121.2(4) . 3_666 ?
C9 C46 C43 120.5(4) . 3_666 ?
C46 C60 H60 118.4 . . ?
C46 C60 C25 123.3(4) . . ?
C25 C60 H60 118.4 . . ?
C60 C25 C61 116.4(4) . . ?
C60 C25 C65 121.0(4) . . ?
C61 C25 C65 122.6(4) . . ?
C25 C61 H61 118.6 . . ?
C8 C61 C25 122.8(4) . . ?
C8 C61 H61 118.6 . . ?
C61 C8 C9 118.6(4) . . ?
C61 C8 C14 119.5(4) . . ?
C9 C8 C14 121.9(4) . . ?
O15 C9 C46 119.0(4) . . ?
O15 C9 C8 120.4(4) . . ?
C8 C9 C46 120.6(4) . . ?
C67 C65 C25 104.0(16) . . ?
C67 C65 C70 109(3) . . ?
C67 C65 C7 119(2) . . ?
C70 C65 C25 107.3(14) . . ?
C7 C65 C25 111.3(13) . . ?
C7 C65 C70 105(2) . . ?
C71 C65 C25 109.5(4) . . ?
C71 C65 C66 109.0(6) . . ?
C71 C65 C68 108.2(6) . . ?
C66 C65 C25 109.8(4) . . ?
C68 C65 C25 112.7(4) . . ?
C68 C65 C66 107.6(6) . . ?
C8 C14 H14A 109.2 . . ?
C8 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C8 112.0(3) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C16 C15 C14 121.3(4) . . ?
C19 C15 C14 120.5(4) . . ?
C19 C15 C16 118.1(4) . . ?
O14 C16 C15 120.0(3) . . ?
O14 C16 C17 118.8(4) . . ?
C17 C16 C15 121.2(4) . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 C40 121.8(4) . . ?
C18 C17 C40 119.6(4) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C20 122.1(4) . . ?
C20 C18 H18 119.0 . . ?
C15 C19 H19 118.7 . . ?
C20 C19 C15 122.6(4) . . ?
C20 C19 H19 118.7 . . ?
C18 C20 C21 119.5(4) . . ?
C19 C20 C18 117.3(4) . . ?
C19 C20 C21 123.2(4) . . ?
C22 C21 C20 109.0(4) . . ?
C23 C21 C20 111.9(4) . . ?
C23 C21 C22 108.9(4) . . ?
C23 C21 C24 107.5(5) . . ?
C24 C21 C20 110.3(4) . . ?
C24 C21 C22 109.2(4) . . ?
C59 C45 H45A 109.5 . . ?
C59 C45 H45B 109.5 . . ?
C59 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C40 120.4(4) . . ?
C31 C26 C27 118.4(4) . . ?
C31 C26 C40 121.2(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(4) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C59 121.6(4) . . ?
C27 C28 C29 117.2(4) . . ?
C29 C28 C59 121.0(4) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(4) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 C36 122.4(4) . . ?
C31 C30 C36 119.2(4) . . ?
O10 C31 C26 121.2(4) . . ?
O10 C31 C30 118.0(4) . . ?
C26 C31 C30 120.8(4) . . ?
O11 C32 H32A 109.5 . . ?
O11 C32 H32B 109.5 . . ?
O11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O12 C34 C33 110.5(4) . . ?
O12 C34 H34 108.1 . . ?
O12 C34 C35 109.8(4) . . ?
C33 C34 H34 108.1 . . ?
C35 C34 C33 112.1(4) . . ?
C35 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 108.7 . . ?
C30 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C30 114.3(4) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C00J C37 C36 122.2(4) . . ?
C38 C37 C00J 119.1(4) . . ?
C38 C37 C36 118.7(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(4) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C10 120.6(4) . . ?
C41 C39 C10 122.7(5) . . ?
C41 C39 C38 116.6(4) . . ?
C17 C40 H40A 109.4 . . ?
C17 C40 H40B 109.4 . . ?
C26 C40 C17 111.3(3) . . ?
C26 C40 H40A 109.4 . . ?
C26 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C39 C41 H41 118.1 . . ?
C39 C41 C42 123.8(4) . . ?
C42 C41 H41 118.1 . . ?
C00J C42 C43 120.4(4) . . ?
C41 C42 C00J 117.6(4) . . ?
C41 C42 C43 121.9(4) . . ?
C46 C43 H43A 108.4 3_666 . ?
C46 C43 H43B 108.4 3_666 . ?
C42 C43 C46 115.5(4) . 3_666 ?
C42 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C63 H63A 109.5 . . ?
C10 C63 H63B 109.5 . . ?
C10 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C10 C62 H62A 109.5 . . ?
C10 C62 H62B 109.5 . . ?
C10 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C48 C47 C00M 128.3(4) . . ?
C50 C47 C00M 125.6(4) . . ?
C50 C47 C48 106.2(4) . . ?
C47 C48 H48 126.6 . . ?
C49 C48 C47 106.7(5) . . ?
C49 C48 H48 126.6 . . ?
O9 C49 H49 124.7 . . ?
C48 C49 O9 110.6(4) . . ?
C48 C49 H49 124.7 . . ?
O9 C50 C47 109.9(5) . . ?
O9 C50 H50 125.1 . . ?
C47 C50 H50 125.1 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O2 C52 C51 109.1(6) . . ?
O2 C52 H52 108.1 . . ?
O2 C52 C53 108.7(5) . . ?
C51 C52 H52 108.1 . . ?
C51 C52 C53 114.5(7) . . ?
C53 C52 H52 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O6 C54 H54 126.1 . . ?
C55 C54 O6 107.7(5) . . ?
C55 C54 H54 126.1 . . ?
C54 C55 H55 124.9 . . ?
C54 C55 C56 110.3(7) . . ?
C56 C55 H55 124.9 . . ?
C55 C56 C58 127.4(5) . . ?
C57 C56 C55 106.0(5) . . ?
C57 C56 C58 126.5(5) . . ?
O6 C57 H57 124.7 . . ?
C56 C57 O6 110.6(6) . . ?
C56 C57 H57 124.7 . . ?
O5 C58 C56 118.5(4) . . ?
O4 C58 O5 125.1(4) . . ?
O4 C58 C56 116.4(4) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C7 H7A 109.5 . . ?
C65 C7 H7B 109.5 . . ?
C65 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
O1 C1 H1 109.1 . . ?
C2 C1 O1 108.3(12) . . ?
C2 C1 C3 114.7(15) . . ?
C2 C1 H1 109.1 . . ?
C3 C1 O1 106.6(11) . . ?
C3 C1 H1 109.1 . . ?
O1 C4 H4 111.6 . . ?
O1 C4 C6 100.4(14) . . ?
O1 C4 C5 108.6(12) . . ?
C6 C4 H4 111.6 . . ?
C5 C4 H4 111.6 . . ?
C5 C4 C6 112.4(17) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C64 H64A 109.5 . . ?
C10 C64 H64B 109.5 . . ?
C10 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Ti3 Ti2 O15 C9 -104.4(6) 3_666 . . . ?
Ti3 Ti2 O14 C16 79.5(6) 3_666 . . . ?
Ti3 Ti1 O1 C1 -35.1(8) 3_666 . . . ?
Ti3 Ti1 O1 C4 -93.9(14) 3_666 . . . ?
Ti3 Ti1 O2 C52 85.1(6) 3_666 . . . ?
Ti3 Ti1 O3 Ti2 -140.3(3) 3_666 . . . ?
Ti3 O12 C34 C33 -35.4(5) . . . . ?
Ti3 O12 C34 C35 88.7(5) . . . . ?
Ti3 O8 C00M O7 7.7(6) 3_666 . . . ?
Ti3 O8 C00M C47 -170.1(3) 3_666 . . . ?
Ti3 O10 C31 C26 -135.0(9) . . . . ?
Ti3 O10 C31 C30 45.6(12) . . . . ?
Ti3 O13 C00J C37 -71.8(5) . . . . ?
Ti3 O13 C00J C42 108.6(4) . . . . ?
Ti2 Ti3 O10 C31 82.1(10) 3_666 . . . ?
Ti2 Ti3 O13 C00J -87.2(4) 3_666 . . . ?
Ti2 O5 C58 O4 -13.9(7) . . . . ?
Ti2 O5 C58 C56 165.9(3) . . . . ?
Ti2 O15 C9 C46 121.0(5) . . . . ?
Ti2 O15 C9 C8 -60.1(7) . . . . ?
Ti2 O14 C16 C15 59.4(7) . . . . ?
Ti2 O14 C16 C17 -122.3(5) . . . . ?
Ti2 O7 C00M O8 -7.7(6) . . . . ?
Ti2 O7 C00M C47 170.1(3) . . . . ?
Ti1 Ti3 O10 C31 -149.8(9) 3_666 . . . ?
Ti1 Ti3 O13 C00J -161.1(3) 3_666 . . . ?
Ti1 O12 C34 C33 133.3(3) 3_666 . . . ?
Ti1 O12 C34 C35 -102.6(4) 3_666 . . . ?
Ti1 O1 C1 C2 -78.2(16) . . . . ?
Ti1 O1 C1 C3 157.9(8) . . . . ?
Ti1 O1 C4 C6 120.7(14) . . . . ?
Ti1 O1 C4 C5 3(2) . . . . ?
Ti1 O2 C52 C51 122.0(7) . . . . ?
Ti1 O2 C52 C53 -112.6(6) . . . . ?
Ti1 O4 C58 O5 7.3(8) . . . . ?
Ti1 O4 C58 C56 -172.5(4) . . . . ?
O12 Ti3 O10 C31 -128.2(10) . . . . ?
O12 Ti3 O13 C00J 157.9(4) . . . . ?
O12 Ti1 O1 C1 -74.0(8) 3_666 . . . ?
O12 Ti1 O1 C4 -132.8(14) 3_666 . . . ?
O12 Ti1 O2 C52 118.1(6) 3_666 . . . ?
O12 Ti1 O3 Ti3 -6.13(12) 3_666 . . 3_666 ?
O12 Ti1 O3 Ti2 -146.4(3) 3_666 . . . ?
O8 Ti3 O10 C31 149.3(10) 3_666 . . . ?
O8 C00M C47 C48 -5.7(7) . . . . ?
O8 C00M C47 C50 172.0(5) . . . . ?
O5 Ti2 O15 C9 129.3(6) . . . . ?
O5 Ti2 O14 C16 -127.9(6) . . . . ?
O15 Ti2 O14 C16 -30.5(6) . . . . ?
O1 Ti1 O2 C52 -138.6(6) . . . . ?
O1 Ti1 O3 Ti3 -103.71(17) . . . 3_666 ?
O1 Ti1 O3 Ti2 116.0(3) . . . . ?
O2 Ti1 O1 C1 -171.6(8) . . . . ?
O2 Ti1 O1 C4 129.6(14) . . . . ?
O2 Ti1 O3 Ti3 76.5(2) . . . 3_666 ?
O2 Ti1 O3 Ti2 -63.8(3) . . . . ?
O6 C54 C55 C56 -2.7(8) . . . . ?
O3 Ti3 O10 C31 121.8(10) 3_666 . . . ?
O3 Ti3 O13 C00J -125.0(4) 3_666 . . . ?
O3 Ti2 O15 C9 -142.6(6) . . . . ?
O3 Ti2 O14 C16 114.4(7) . . . . ?
O3 Ti1 O1 C1 8.6(9) . . . . ?
O3 Ti1 O1 C4 -50.2(14) . . . . ?
O3 Ti1 O2 C52 41.2(7) . . . . ?
O11 Ti3 O10 C31 65.1(10) . . . . ?
O11 Ti3 O13 C00J -49.0(4) . . . . ?
O11 Ti2 O15 C9 -67.0(6) 3_666 . . . ?
O11 Ti2 O14 C16 63.8(6) 3_666 . . . ?
O14 Ti2 O15 C9 29.9(6) . . . . ?
O14 C16 C17 C18 178.0(4) . . . . ?
O14 C16 C17 C40 -3.1(6) . . . . ?
O10 Ti3 O13 C00J 48.9(4) . . . . ?
O7 Ti2 O14 C16 149.0(6) . . . . ?
O7 C00M C47 C48 176.3(5) . . . . ?
O7 C00M C47 C50 -6.0(7) . . . . ?
O13 Ti3 O10 C31 -30.6(10) . . . . ?
O13 C00J C37 C36 -7.1(6) . . . . ?
O13 C00J C37 C38 175.1(4) . . . . ?
O13 C00J C42 C41 -175.5(4) . . . . ?
O13 C00J C42 C43 8.5(6) . . . . ?
O4 Ti1 O1 C1 97.4(8) . . . . ?
O4 Ti1 O1 C4 38.6(14) . . . . ?
O4 Ti1 O2 C52 -40.2(6) . . . . ?
O4 Ti1 O3 Ti3 158.93(15) . . . 3_666 ?
O4 Ti1 O3 Ti2 18.6(3) . . . . ?
C00J C37 C38 C39 2.2(7) . . . . ?
C00J C42 C43 C46 -132.5(4) . . . 3_666 ?
C00M C47 C48 C49 177.5(5) . . . . ?
C00M C47 C50 O9 -177.8(4) . . . . ?
C59 C28 C29 C30 -177.8(4) . . . . ?
C10 C39 C41 C42 177.2(4) . . . . ?
C44 C59 C28 C27 26.3(7) . . . . ?
C44 C59 C28 C29 -158.1(5) . . . . ?
C69 C59 C28 C27 -97.4(6) . . . . ?
C69 C59 C28 C29 78.1(7) . . . . ?
C46 C60 C25 C61 -2.5(7) . . . . ?
C46 C60 C25 C65 175.7(4) . . . . ?
C60 C46 C9 O15 178.1(4) . . . . ?
C60 C46 C9 C8 -0.8(6) . . . . ?
C60 C25 C61 C8 0.3(7) . . . . ?
C60 C25 C65 C67 -114(2) . . . . ?
C60 C25 C65 C70 130.6(18) . . . . ?
C60 C25 C65 C7 16(2) . . . . ?
C60 C25 C65 C71 63.7(7) . . . . ?
C60 C25 C65 C66 -55.9(7) . . . . ?
C60 C25 C65 C68 -175.8(6) . . . . ?
C25 C61 C8 C9 1.4(6) . . . . ?
C25 C61 C8 C14 179.2(4) . . . . ?
C61 C25 C65 C67 65(2) . . . . ?
C61 C25 C65 C70 -51.3(19) . . . . ?
C61 C25 C65 C7 -165.6(19) . . . . ?
C61 C25 C65 C71 -118.1(6) . . . . ?
C61 C25 C65 C66 122.2(6) . . . . ?
C61 C25 C65 C68 2.3(7) . . . . ?
C61 C8 C9 O15 179.9(4) . . . . ?
C61 C8 C9 C46 -1.2(6) . . . . ?
C61 C8 C14 C15 -88.2(5) . . . . ?
C8 C14 C15 C16 -90.6(5) . . . . ?
C8 C14 C15 C19 87.8(5) . . . . ?
C9 C46 C60 C25 2.8(7) . . . . ?
C9 C8 C14 C15 89.5(5) . . . . ?
C65 C25 C61 C8 -177.9(4) . . . . ?
C14 C8 C9 O15 2.2(6) . . . . ?
C14 C8 C9 C46 -178.9(4) . . . . ?
C14 C15 C16 O14 0.2(6) . . . . ?
C14 C15 C16 C17 -178.1(4) . . . . ?
C14 C15 C19 C20 -178.9(4) . . . . ?
C15 C16 C17 C18 -3.7(6) . . . . ?
C15 C16 C17 C40 175.1(4) . . . . ?
C15 C19 C20 C18 -2.3(6) . . . . ?
C15 C19 C20 C21 177.5(4) . . . . ?
C16 C15 C19 C20 -0.4(6) . . . . ?
C16 C17 C18 C20 0.9(6) . . . . ?
C16 C17 C40 C26 -99.3(5) . . . . ?
C17 C18 C20 C19 2.0(6) . . . . ?
C17 C18 C20 C21 -177.8(4) . . . . ?
C18 C17 C40 C26 79.6(5) . . . . ?
C18 C20 C21 C22 59.0(5) . . . . ?
C18 C20 C21 C23 179.5(5) . . . . ?
C18 C20 C21 C24 -60.9(5) . . . . ?
C19 C15 C16 O14 -178.2(3) . . . . ?
C19 C15 C16 C17 3.5(6) . . . . ?
C19 C20 C21 C22 -120.8(5) . . . . ?
C19 C20 C21 C23 -0.3(7) . . . . ?
C19 C20 C21 C24 119.3(5) . . . . ?
C45 C59 C28 C27 148.1(6) . . . . ?
C45 C59 C28 C29 -36.4(7) . . . . ?
C26 C27 C28 C59 177.8(4) . . . . ?
C26 C27 C28 C29 2.1(7) . . . . ?
C27 C26 C31 O10 178.9(4) . . . . ?
C27 C26 C31 C30 -1.8(6) . . . . ?
C27 C26 C40 C17 53.1(5) . . . . ?
C27 C28 C29 C30 -2.0(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C28 C29 C30 C36 -179.2(4) . . . . ?
C29 C30 C31 O10 -178.8(4) . . . . ?
C29 C30 C31 C26 1.8(6) . . . . ?
C29 C30 C36 C37 99.2(5) . . . . ?
C30 C36 C37 C00J 106.0(5) . . . . ?
C30 C36 C37 C38 -76.1(5) . . . . ?
C31 C26 C27 C28 -0.3(7) . . . . ?
C31 C26 C40 C17 -126.0(4) . . . . ?
C31 C30 C36 C37 -80.1(5) . . . . ?
C36 C30 C31 O10 0.6(6) . . . . ?
C36 C30 C31 C26 -178.8(4) . . . . ?
C36 C37 C38 C39 -175.8(4) . . . . ?
C37 C00J C42 C41 4.9(6) . . . . ?
C37 C00J C42 C43 -171.1(4) . . . . ?
C37 C38 C39 C10 -177.6(4) . . . . ?
C37 C38 C39 C41 1.3(7) . . . . ?
C38 C39 C41 C42 -1.6(7) . . . . ?
C39 C41 C42 C00J -1.4(7) . . . . ?
C39 C41 C42 C43 174.5(4) . . . . ?
C40 C17 C18 C20 -178.0(4) . . . . ?
C40 C26 C27 C28 -179.4(4) . . . . ?
C40 C26 C31 O10 -2.0(6) . . . . ?
C40 C26 C31 C30 177.4(4) . . . . ?
C41 C42 C43 C46 51.7(5) . . . 3_666 ?
C42 C00J C37 C36 172.5(4) . . . . ?
C42 C00J C37 C38 -5.3(6) . . . . ?
C43 C46 C60 C25 -175.9(4) 3_666 . . . ?
C43 C46 C9 O15 -3.2(6) 3_666 . . . ?
C43 C46 C9 C8 177.9(4) 3_666 . . . ?
C11 C10 C39 C38 108(2) . . . . ?
C11 C10 C39 C41 -71(2) . . . . ?
C12 C10 C39 C38 -20.1(10) . . . . ?
C12 C10 C39 C41 161.1(9) . . . . ?
C13 C10 C39 C38 -138.2(9) . . . . ?
C13 C10 C39 C41 43.0(10) . . . . ?
C63 C10 C39 C38 -177.9(19) . . . . ?
C63 C10 C39 C41 3(2) . . . . ?
C62 C10 C39 C38 -62(2) . . . . ?
C62 C10 C39 C41 120(2) . . . . ?
C47 C48 C49 O9 0.6(6) . . . . ?
C48 C47 C50 O9 0.3(6) . . . . ?
C49 O9 C50 C47 0.1(6) . . . . ?
C50 O9 C49 C48 -0.4(6) . . . . ?
C50 C47 C48 C49 -0.6(6) . . . . ?
C54 O6 C57 C56 -2.3(7) . . . . ?
C54 C55 C56 C57 1.3(7) . . . . ?
C54 C55 C56 C58 177.4(5) . . . . ?
C55 C56 C57 O6 0.7(7) . . . . ?
C55 C56 C58 O5 175.4(5) . . . . ?
C55 C56 C58 O4 -4.8(7) . . . . ?
C57 O6 C54 C55 3.0(7) . . . . ?
C57 C56 C58 O5 -9.3(8) . . . . ?
C57 C56 C58 O4 170.5(5) . . . . ?
C58 C56 C57 O6 -175.4(5) . . . . ?
C64 C10 C39 C38 74(2) . . . . ?
C64 C10 C39 C41 -105(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti6-4
_database_code_depnum_ccdc_archive 'CCDC 2019355'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Ti6-4               
; 
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.7 Ratio 
RESPONSE: :  This alert is generated from the disorded 
tert-butyl group.
;
# end Validation Reply Form
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H217 O33 Ti6, C3 H8 O'
_chemical_formula_sum            'C151 H225 O34 Ti6'
_chemical_formula_weight         2871.70
_chemical_melting_point          ?
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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   21.3911(2)
_cell_length_b                   25.7936(3)
_cell_length_c                   33.0748(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.4230(10)
_cell_angle_gamma                90
_cell_volume                     18002.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19705
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.8240
_cell_measurement_theta_min      6.3490
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6140
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58351
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.799
_diffrn_reflns_theta_min         3.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -34.00   1.00    5.00    --    0.00 178.00 120.00   26
  2  ω     -6.00  39.00   1.00    5.00    --    0.00 -89.00-111.00   45
  3  ω    -73.00 -35.00   1.00    5.00    --    0.00 178.00   0.00   38
  4  ω     32.00 127.00   1.00   10.00    --   56.00  57.00 -60.00   95
  5  ω    -12.00  79.00   1.00   10.00    --   56.00 -57.00 150.00   91
  6  ω     85.00 111.00   1.00   10.00    --   56.00  38.00 120.00   26
  7  ω     33.00 126.00   1.00   10.00    --   56.00  57.00   0.00   93
  8  ω     33.00  58.00   1.00   10.00    --   56.00-125.00 -30.00   25
  9  ω     91.00 162.00   1.00   20.00    --  112.00  50.00-150.00   71
 10  ω     64.00 110.00   1.00   20.00    --  112.00-111.00   0.00   46
 11  ω     40.00 131.00   1.00   20.00    --  112.00 -50.00 120.00   91
 12  ω     70.00  96.00   1.00   20.00    --  112.00 -63.00-120.00   26
 13  ω     39.00 116.00   1.00   20.00    --  112.00-111.00  90.00   77
 14  ω     87.00 178.00   1.00   20.00    --  112.00  63.00 -90.00   91
 15  ω     99.00 136.00   1.00   20.00    --  112.00 -63.00-120.00   37
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254739000
_diffrn_orient_matrix_UB_12      -0.0422499000
_diffrn_orient_matrix_UB_13      -0.0259113000
_diffrn_orient_matrix_UB_21      0.0572014000
_diffrn_orient_matrix_UB_22      -0.0083049000
_diffrn_orient_matrix_UB_23      0.0342789000
_diffrn_orient_matrix_UB_31      -0.0375776000
_diffrn_orient_matrix_UB_32      -0.0413418000
_diffrn_orient_matrix_UB_33      0.0195942000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22947
_reflns_number_total             32628
_reflns_odcompleteness_completeness 96.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1947
_refine_ls_number_reflns         32628
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+7.7731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C107-C106 \\sim C107-C108 \\sim C119-C44 \\sim C119-C43
 with sigma of 0.01
 C161-C2 \\sim C161-C3 \\sim C161-C4 \\sim C161-C5 \\sim C161-C6 \\sim C161-C7
 with sigma of 0.01
 C8-C9 \\sim C8-C10 \\sim C8-C11 \\sim C8-C12 \\sim C8-C13 \\sim C8-C14
 with sigma of 0.01
 C15-C16 \\sim C15-C17 \\sim C15-C18 \\sim C15-C19 \\sim C15-C20 \\sim C15-C21
 with sigma of 0.01
 C22-C23 \\sim C22-C24 \\sim C22-C25 \\sim C22-C26 \\sim C22-C27 \\sim C22-C28
 with sigma of 0.01
 C98-C97 \\sim C98-C99 \\sim C98-C100
 with sigma of 0.01
3. Rigid bond restraints
 O33, C145
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C145, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C145, C146
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C119, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C44, C119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C108, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O33 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C145 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C145 \\sim C146: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C119 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C108 \\sim C107: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C35) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14J)=Sof(H14K)=Sof(H14L)=
 Sof(C10)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(3)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C11)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(3)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(4)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(4)
 Sof(C119)=Sof(H119)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=1-FVAR(5)
 Sof(C107)=Sof(H107)=Sof(C108)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C106)=
 Sof(H10S)=Sof(H10T)=Sof(H10U)=FVAR(5)
 Sof(H16D)=Sof(H16H)=Sof(H16I)=Sof(H16J)=Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=
 Sof(C163)=Sof(H163)=1-FVAR(6)
 Sof(H161)=Sof(H16E)=Sof(H16F)=Sof(H16G)=Sof(C160)=Sof(H160)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C145(H145), C61(H61), C150(H150), C107(H107), C119(H119), C160(H160),
 C163(H163)
6.b Secondary CH2 refined with riding coordinates:
 C02C(H02A,H02B), C50(H50A,H50B), C81(H81A,H81B), C121(H12D,H12E), C125(H12F,
 H12G), C140(H14M,H14N), C86(H86A,H86B)
6.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C41(H41), C47(H47), C48(H48), C66(H66), C68(H68), C80(H80),
 C85(H85), C90(H90), C92(H92), C117(H117), C123(H123), C131(H131), C133(H133),
 C136(H136), C138(H138)
6.d Tetrahedral OH refined with riding coordinates:
 O161(H161), O161(H16D)
6.e Idealised Me refined as rotating group:
 C154(H15A,H15B,H15C), C110(H11A,H11B,H11C), C153(H15D,H15E,H15F), C94(H94A,
 H94B,H94C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C),
  C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C152(H15G,H15H,H15I), C156(H15J,H15K,H15L),
 C142(H14A,H14B,H14C), C144(H14D,H14E,H14F), C146(H14G,H14H,H14I), C29(H29A,
 H29B,H29C), C159(H15M,H15N,H15O), C158(H15P,H15Q,H15R), C31(H31A,H31B,H31C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C93(H93A,H93B,
 H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I),
 C105(H10J,H10K,H10L), C9(H9A,H9B,H9C), C11(H11D,H11E,H11F), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C), C14(H14J,H14K,H14L), C10(H10M,H10N,H10O),
 C113(H11G,H11H,H11I), C114(H11J,H11K,H11L), C115(H11M,H11N,H11O), C127(H12H,
 H12I,H12J), C128(H12K,H12L,H12M), C129(H12N,H12O,H12P), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C18(H18A,H18B,
 H18C), C16(H16A,H16B,H16C), C149(H14O,H14P,H14Q), C151(H15S,H15T,H15U),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C108(H10P,H10Q,H10R), C106(H10S,H10T,H10U),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C162(H16E,H16F,H16G), C162(H16H,H16I,
 H16J), C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.76446(4) 0.44179(4) 0.09450(3) 0.0593(2) Uani 1 1 d . . . . .
Ti2 Ti 0.63064(3) 0.42306(2) 0.13410(2) 0.02742(14) Uani 1 1 d . . . . .
Ti3 Ti 0.56020(2) 0.40673(2) 0.22966(2) 0.02099(12) Uani 1 1 d . . . . .
Ti4 Ti 0.33104(2) 0.36922(2) 0.32339(2) 0.02127(12) Uani 1 1 d . . . . .
Ti5 Ti 0.17795(3) 0.41276(2) 0.35348(2) 0.02655(13) Uani 1 1 d . . . . .
Ti6 Ti 0.06288(3) 0.37332(3) 0.40511(2) 0.03362(15) Uani 1 1 d . . . . .
O2 O 0.0752(3) 0.3185(2) 0.50552(17) 0.133(2) Uani 1 1 d . . . . .
O3 O -0.03232(12) 0.37659(12) 0.41265(9) 0.0486(7) Uani 1 1 d . . . . .
O4 O 0.08863(14) 0.38083(12) 0.46233(8) 0.0457(7) Uani 1 1 d . . . . .
O5 O 0.05886(12) 0.30567(10) 0.40292(8) 0.0407(6) Uani 1 1 d . . . . .
O6 O 0.05699(12) 0.45386(10) 0.40261(9) 0.0402(6) Uani 1 1 d . . . . .
O7 O 0.14402(10) 0.38045(9) 0.39085(7) 0.0291(5) Uani 1 1 d . . . . .
O8 O 0.02419(11) 0.38109(10) 0.34397(8) 0.0372(6) Uani 1 1 d . . . . .
O9 O 0.10516(11) 0.39294(10) 0.30979(7) 0.0345(6) Uani 1 1 d . . . . .
O10 O 0.12683(12) 0.47777(10) 0.36260(9) 0.0409(6) Uani 1 1 d . . . . .
O11 O 0.24900(11) 0.44487(10) 0.39092(9) 0.0408(6) Uani 1 1 d . . . . .
O12 O 0.33852(11) 0.42122(9) 0.37132(8) 0.0329(5) Uani 1 1 d . . . . .
O13 O 0.23138(10) 0.35799(8) 0.33772(7) 0.0234(4) Uani 1 1 d . . . . .
O14 O 0.20204(13) 0.45848(10) 0.30761(9) 0.0473(7) Uani 1 1 d . . . . .
O15 O 0.34879(10) 0.31757(9) 0.36189(6) 0.0262(5) Uani 1 1 d . . . . .
O16 O 0.29165(11) 0.43113(10) 0.29011(8) 0.0378(6) Uani 1 1 d . . . . .
O17 O 0.31163(10) 0.33010(9) 0.27820(7) 0.0272(5) Uani 1 1 d . . . . .
O18 O 0.41209(10) 0.38711(9) 0.31940(7) 0.0247(5) Uani 1 1 d . . . . .
O19 O 0.54258(10) 0.47110(9) 0.24552(7) 0.0289(5) Uani 1 1 d . . . . .
O20 O 0.63452(10) 0.39455(9) 0.26422(7) 0.0259(5) Uani 1 1 d . . . . .
O21 O 0.50875(10) 0.36980(8) 0.25783(7) 0.0242(5) Uani 1 1 d . . . . .
O22 O 0.49099(11) 0.41673(11) 0.17971(8) 0.0378(6) Uani 1 1 d . . . . .
O23 O 0.57661(12) 0.33950(9) 0.20008(8) 0.0344(6) Uani 1 1 d . . . . .
O24 O 0.62846(10) 0.44209(8) 0.19039(7) 0.0241(5) Uani 1 1 d . . . . .
O25 O 0.53206(12) 0.42510(13) 0.12327(8) 0.0468(7) Uani 1 1 d . . . . .
O26 O 0.62571(13) 0.34728(10) 0.14649(8) 0.0409(6) Uani 1 1 d . . . . .
O27 O 0.62054(13) 0.49628(10) 0.11270(8) 0.0405(6) Uani 1 1 d . . . . .
O28 O 0.61240(13) 0.39988(11) 0.07445(8) 0.0425(6) Uani 1 1 d . . . . .
O29 O 0.71138(12) 0.42459(11) 0.13309(8) 0.0387(6) Uani 1 1 d . . . . .
O30 O 0.69768(15) 0.49946(12) 0.07429(10) 0.0555(8) Uani 1 1 d . . . . .
O31 O 0.70524(15) 0.39656(13) 0.05255(10) 0.0565(8) Uani 1 1 d . . . . .
O32 O 0.81281(15) 0.49009(16) 0.12352(13) 0.0774(12) Uani 1 1 d . . . . .
O33 O 0.81740(16) 0.38635(17) 0.10511(13) 0.0802(11) Uani 1 1 d . U . . .
O34 O 0.8018(2) 0.4618(2) 0.04270(13) 0.0932(15) Uani 1 1 d . . . . .
C02B C 0.24388(16) 0.45907(13) 0.28497(11) 0.0310(7) Uani 1 1 d . . . . .
C02C C 0.39700(14) 0.32510(13) 0.22145(10) 0.0281(7) Uani 1 1 d . . . . .
H02A H 0.393907 0.359600 0.232625 0.034 Uiso 1 1 calc R U . . .
H02B H 0.412518 0.328747 0.195638 0.034 Uiso 1 1 calc R U . . .
C8 C 0.34476(17) 0.48740(15) 0.42178(12) 0.0414(9) Uani 1 1 d D . . . .
C15 C 0.64520(18) 0.46475(17) 0.40564(12) 0.0485(11) Uani 1 1 d D . . . .
C154 C 0.5552(3) 0.3304(3) 0.02049(17) 0.098(2) Uani 1 1 d . . . . .
H15A H 0.532925 0.315222 -0.004237 0.147 Uiso 1 1 calc R U . . .
H15B H 0.528846 0.356040 0.030352 0.147 Uiso 1 1 calc R U . . .
H15C H 0.565597 0.303907 0.040866 0.147 Uiso 1 1 calc R U . . .
C155 C 0.6163(3) 0.3560(2) 0.01169(14) 0.0588(13) Uani 1 1 d . . . . .
C110 C 0.6625(3) 0.3169(2) -0.00110(17) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.671841 0.290828 0.019745 0.132 Uiso 1 1 calc R U . . .
H11B H 0.700906 0.334238 -0.004684 0.132 Uiso 1 1 calc R U . . .
H11C H 0.643919 0.300858 -0.026432 0.132 Uiso 1 1 calc R U . . .
C153 C 0.5992(3) 0.3958(2) -0.02194(15) 0.0720(15) Uani 1 1 d . . . . .
H15D H 0.579910 0.378782 -0.046654 0.108 Uiso 1 1 calc R U . . .
H15E H 0.636900 0.413431 -0.026680 0.108 Uiso 1 1 calc R U . . .
H15F H 0.570066 0.420511 -0.013813 0.108 Uiso 1 1 calc R U . . .
C111 C 0.6474(2) 0.38597(16) 0.04924(12) 0.0454(10) Uani 1 1 d . . . . .
C94 C 0.5767(3) 0.5438(3) 0.02521(16) 0.094(2) Uani 1 1 d . . . . .
H94A H 0.545684 0.520425 0.032816 0.141 Uiso 1 1 calc R U . . .
H94B H 0.603069 0.525686 0.009072 0.141 Uiso 1 1 calc R U . . .
H94C H 0.555604 0.571916 0.009493 0.141 Uiso 1 1 calc R U . . .
C3 C 0.0204(6) 0.5526(5) 0.4175(6) 0.088(6) Uani 0.495(13) 1 d D . P A 2
H3A H 0.029965 0.536100 0.443834 0.132 Uiso 0.495(13) 1 calc R U P A 2
H3B H -0.017176 0.537378 0.402223 0.132 Uiso 0.495(13) 1 calc R U P A 2
H3C H 0.013531 0.588940 0.421153 0.132 Uiso 0.495(13) 1 calc R U P A 2
C5 C 0.1359(5) 0.5697(5) 0.4153(7) 0.112(8) Uani 0.495(13) 1 d D . P A 2
H5A H 0.130656 0.606664 0.416104 0.168 Uiso 0.495(13) 1 calc R U P A 2
H5B H 0.169382 0.561537 0.400267 0.168 Uiso 0.495(13) 1 calc R U P A 2
H5C H 0.146365 0.556625 0.442732 0.168 Uiso 0.495(13) 1 calc R U P A 2
C7 C 0.0560(11) 0.5712(5) 0.3526(3) 0.125(9) Uani 0.495(13) 1 d D . P A 2
H7A H 0.015129 0.558665 0.339993 0.187 Uiso 0.495(13) 1 calc R U P A 2
H7B H 0.086727 0.563042 0.335404 0.187 Uiso 0.495(13) 1 calc R U P A 2
H7C H 0.054157 0.608050 0.356095 0.187 Uiso 0.495(13) 1 calc R U P A 2
C6 C 0.1177(6) 0.5800(4) 0.3744(6) 0.089(6) Uani 0.505(13) 1 d D . P A 1
H6A H 0.106814 0.577047 0.345158 0.133 Uiso 0.505(13) 1 calc R U P A 1
H6B H 0.160997 0.569741 0.382817 0.133 Uiso 0.505(13) 1 calc R U P A 1
H6C H 0.112324 0.615246 0.382440 0.133 Uiso 0.505(13) 1 calc R U P A 1
C4 C 0.0933(9) 0.5504(5) 0.4413(3) 0.104(6) Uani 0.505(13) 1 d D . P A 1
H4A H 0.085809 0.585350 0.449281 0.155 Uiso 0.505(13) 1 calc R U P A 1
H4B H 0.137414 0.542207 0.449224 0.155 Uiso 0.505(13) 1 calc R U P A 1
H4C H 0.068252 0.526995 0.454496 0.155 Uiso 0.505(13) 1 calc R U P A 1
C2 C 0.0057(4) 0.5576(4) 0.3820(5) 0.074(4) Uani 0.505(13) 1 d D . P A 1
H2A H -0.019347 0.530993 0.391946 0.112 Uiso 0.505(13) 1 calc R U P A 1
H2B H -0.004363 0.559325 0.352704 0.112 Uiso 0.505(13) 1 calc R U P A 1
H2C H -0.003461 0.590365 0.393546 0.112 Uiso 0.505(13) 1 calc R U P A 1
C112 C 0.6180(3) 0.56550(17) 0.06427(14) 0.0547(11) Uani 1 1 d . . . . .
C152 C 0.5742(3) 0.5917(2) 0.09000(16) 0.0715(16) Uani 1 1 d . . . . .
H15G H 0.552041 0.619653 0.074667 0.107 Uiso 1 1 calc R U . . .
H15H H 0.598761 0.605123 0.114679 0.107 Uiso 1 1 calc R U . . .
H15I H 0.544123 0.566938 0.096871 0.107 Uiso 1 1 calc R U . . .
C156 C 0.6675(4) 0.6023(2) 0.0533(3) 0.112(3) Uani 1 1 d . . . . .
H15J H 0.691874 0.585219 0.035325 0.168 Uiso 1 1 calc R U . . .
H15K H 0.694999 0.612921 0.077797 0.168 Uiso 1 1 calc R U . . .
H15L H 0.647052 0.632225 0.039794 0.168 Uiso 1 1 calc R U . . .
C141 C 0.6486(2) 0.51745(15) 0.08566(13) 0.0438(9) Uani 1 1 d . . . . .
C142 C 0.7981(3) 0.5650(3) 0.1611(2) 0.094(2) Uani 1 1 d . . . . .
H14A H 0.765672 0.550291 0.174483 0.142 Uiso 1 1 calc R U . . .
H14B H 0.778905 0.582570 0.136621 0.142 Uiso 1 1 calc R U . . .
H14C H 0.822597 0.589307 0.179219 0.142 Uiso 1 1 calc R U . . .
C143 C 0.8374(5) 0.5259(4) 0.1511(3) 0.141(3) Uani 1 1 d . U . . .
C144 C 0.8850(5) 0.5060(3) 0.1802(3) 0.150(4) Uani 1 1 d . . . . .
H14D H 0.892576 0.529045 0.203276 0.225 Uiso 1 1 calc R U . . .
H14E H 0.923019 0.502363 0.168601 0.225 Uiso 1 1 calc R U . . .
H14F H 0.872355 0.472661 0.189027 0.225 Uiso 1 1 calc R U . . .
C019 C 0.73262(14) 0.35360(12) 0.26031(10) 0.0264(7) Uani 1 1 d . . . . .
C145 C 0.8053(5) 0.3310(3) 0.1149(3) 0.131(2) Uani 1 1 d . U . . .
H145 H 0.759372 0.328119 0.113649 0.157 Uiso 1 1 calc R U . . .
C146 C 0.8311(7) 0.3141(5) 0.1526(4) 0.213(5) Uani 1 1 d . U . . .
H14G H 0.813484 0.333249 0.172900 0.320 Uiso 1 1 calc R U . . .
H14H H 0.876151 0.319166 0.156572 0.320 Uiso 1 1 calc R U . . .
H14I H 0.821991 0.277906 0.154975 0.320 Uiso 1 1 calc R U . . .
C29 C 0.8204(6) 0.2984(5) 0.0830(4) 0.215(5) Uani 1 1 d . U . . .
H29A H 0.865530 0.294656 0.085830 0.322 Uiso 1 1 calc R U . . .
H29B H 0.804357 0.313657 0.056911 0.322 Uiso 1 1 calc R U . . .
H29C H 0.801368 0.264954 0.084885 0.322 Uiso 1 1 calc R U . . .
C157 C 0.48611(16) 0.42530(14) 0.14219(10) 0.0309(7) Uani 1 1 d . . . . .
C159 C 0.3730(2) 0.4470(3) 0.14589(16) 0.0746(17) Uani 1 1 d . . . . .
H15M H 0.369215 0.417326 0.162867 0.112 Uiso 1 1 calc R U . . .
H15N H 0.332484 0.454708 0.129866 0.112 Uiso 1 1 calc R U . . .
H15O H 0.387385 0.476205 0.162855 0.112 Uiso 1 1 calc R U . . .
C30 C 0.42030(18) 0.43540(18) 0.11757(12) 0.0449(10) Uani 1 1 d . . . . .
C158 C 0.4245(2) 0.4813(2) 0.08956(16) 0.0759(18) Uani 1 1 d . . . . .
H15P H 0.434469 0.511959 0.105747 0.114 Uiso 1 1 calc R U . . .
H15Q H 0.384582 0.485830 0.071860 0.114 Uiso 1 1 calc R U . . .
H15R H 0.457049 0.475077 0.073328 0.114 Uiso 1 1 calc R U . . .
C31 C 0.4024(3) 0.3865(3) 0.0926(2) 0.090(2) Uani 1 1 d . . . . .
H31A H 0.433541 0.379753 0.075482 0.136 Uiso 1 1 calc R U . . .
H31B H 0.361671 0.391194 0.075889 0.136 Uiso 1 1 calc R U . . .
H31C H 0.400564 0.357762 0.110846 0.136 Uiso 1 1 calc R U . . .
C22 C 0.6001(2) 0.26163(15) 0.16729(12) 0.0447(10) Uani 1 1 d D . . . .
C030 C 0.80621(17) 0.22946(14) 0.31513(13) 0.0390(9) Uani 1 1 d . . . . .
C32 C 0.60088(16) 0.32061(13) 0.17153(11) 0.0296(7) Uani 1 1 d . . . . .
C33 C 0.2288(2) 0.2211(3) 0.13013(17) 0.080(2) Uani 1 1 d . . . . .
C37 C 0.20895(16) 0.26309(15) 0.19690(11) 0.0354(8) Uani 1 1 d . . . . .
H37 H 0.167601 0.250723 0.191233 0.042 Uiso 1 1 calc R U . . .
C161 C 0.07502(19) 0.54518(16) 0.39451(15) 0.0510(11) Uani 1 1 d D . . . .
C38 C 0.22783(15) 0.28974(13) 0.23297(10) 0.0265(7) Uani 1 1 d . . . . .
C39 C 0.29076(14) 0.30726(13) 0.24175(10) 0.0247(7) Uani 1 1 d . . . . .
C40 C 0.33159(15) 0.30182(13) 0.21302(10) 0.0275(7) Uani 1 1 d . . . . .
C41 C 0.31046(17) 0.27476(16) 0.17723(11) 0.0379(9) Uani 1 1 d . . . . .
H41 H 0.337814 0.270300 0.158357 0.045 Uiso 1 1 calc R U . . .
C42 C 0.24939(18) 0.25390(18) 0.16849(12) 0.0442(10) Uani 1 1 d . . . . .
C45 C 0.22005(14) 0.30515(12) 0.34033(10) 0.0221(6) Uani 1 1 d . . . . .
C46 C 0.23415(14) 0.27974(13) 0.37814(10) 0.0258(7) Uani 1 1 d . . . . .
C47 C 0.22441(16) 0.22665(13) 0.37914(11) 0.0294(7) Uani 1 1 d . . . . .
H47 H 0.233021 0.209733 0.404271 0.035 Uiso 1 1 calc R U . . .
C48 C 0.19075(16) 0.22402(14) 0.30744(11) 0.0298(7) Uani 1 1 d . . . . .
H48 H 0.176956 0.205345 0.283596 0.036 Uiso 1 1 calc R U . . .
C49 C 0.19876(15) 0.27732(13) 0.30444(10) 0.0256(7) Uani 1 1 d . . . . .
C50 C 0.18284(14) 0.30283(13) 0.26255(10) 0.0262(7) Uani 1 1 d . . . . .
H50A H 0.140346 0.292556 0.250255 0.031 Uiso 1 1 calc R U . . .
H50B H 0.182671 0.340128 0.266276 0.031 Uiso 1 1 calc R U . . .
C51 C 0.20237(16) 0.19748(13) 0.34433(11) 0.0309(8) Uani 1 1 d . . . . .
C52 C 0.19227(19) 0.13843(14) 0.34702(12) 0.0382(9) Uani 1 1 d . . . . .
C53 C 0.2567(2) 0.11230(17) 0.35173(16) 0.0574(12) Uani 1 1 d . . . . .
H53A H 0.283839 0.126324 0.375196 0.086 Uiso 1 1 calc R U . . .
H53B H 0.275274 0.118388 0.327616 0.086 Uiso 1 1 calc R U . . .
H53C H 0.251854 0.075681 0.355368 0.086 Uiso 1 1 calc R U . . .
C54 C 0.1606(3) 0.12536(18) 0.38398(18) 0.081(2) Uani 1 1 d . . . . .
H54A H 0.155204 0.088499 0.385536 0.122 Uiso 1 1 calc R U . . .
H54B H 0.119898 0.141965 0.381032 0.122 Uiso 1 1 calc R U . . .
H54C H 0.186663 0.137413 0.408581 0.122 Uiso 1 1 calc R U . . .
C55 C 0.1494(2) 0.11710(16) 0.30891(15) 0.0526(11) Uani 1 1 d . . . . .
H55A H 0.169675 0.121920 0.285327 0.079 Uiso 1 1 calc R U . . .
H55B H 0.109716 0.135223 0.304967 0.079 Uiso 1 1 calc R U . . .
H55C H 0.142151 0.080808 0.312583 0.079 Uiso 1 1 calc R U . . .
C56 C 0.04626(16) 0.38989(14) 0.31135(11) 0.0333(8) Uani 1 1 d . . . . .
C57 C -0.0090(3) 0.4593(2) 0.27294(19) 0.095(2) Uani 1 1 d . . . . .
H57A H -0.023815 0.469186 0.297702 0.143 Uiso 1 1 calc R U . . .
H57B H -0.039362 0.469732 0.249710 0.143 Uiso 1 1 calc R U . . .
H57C H 0.030847 0.476016 0.271839 0.143 Uiso 1 1 calc R U . . .
C58 C -0.00030(17) 0.40077(17) 0.27225(12) 0.0411(9) Uani 1 1 d . . . . .
C59 C 0.0280(2) 0.3861(2) 0.23442(14) 0.0601(13) Uani 1 1 d . . . . .
H59A H 0.068793 0.402106 0.235819 0.090 Uiso 1 1 calc R U . . .
H59B H 0.000483 0.397788 0.210264 0.090 Uiso 1 1 calc R U . . .
H59C H 0.032506 0.349101 0.233338 0.090 Uiso 1 1 calc R U . . .
C60 C -0.0622(2) 0.3722(3) 0.27221(18) 0.106(3) Uani 1 1 d . . . . .
H60A H -0.054443 0.335474 0.272895 0.160 Uiso 1 1 calc R U . . .
H60B H -0.091222 0.380774 0.247838 0.160 Uiso 1 1 calc R U . . .
H60C H -0.080018 0.382075 0.295869 0.160 Uiso 1 1 calc R U . . .
C61 C -0.08375(18) 0.41260(16) 0.39807(15) 0.0464(10) Uani 1 1 d . . . . .
H61 H -0.069458 0.436125 0.378176 0.056 Uiso 1 1 calc R U . . .
C62 C -0.0990(2) 0.4441(2) 0.43299(17) 0.0648(13) Uani 1 1 d . . . . .
H62A H -0.130896 0.469270 0.422939 0.097 Uiso 1 1 calc R U . . .
H62B H -0.061530 0.461557 0.446149 0.097 Uiso 1 1 calc R U . . .
H62C H -0.114560 0.421784 0.452356 0.097 Uiso 1 1 calc R U . . .
C63 C -0.1396(2) 0.3821(2) 0.37647(18) 0.0661(14) Uani 1 1 d . . . . .
H63A H -0.156717 0.361241 0.396047 0.099 Uiso 1 1 calc R U . . .
H63B H -0.126027 0.360138 0.356141 0.099 Uiso 1 1 calc R U . . .
H63C H -0.171501 0.405600 0.363483 0.099 Uiso 1 1 calc R U . . .
C64 C 0.08703(17) 0.48742(15) 0.38603(13) 0.0386(9) Uani 1 1 d . . . . .
C65 C 0.48465(14) 0.52893(13) 0.28060(10) 0.0264(7) Uani 1 1 d . . . . .
C66 C 0.47655(15) 0.57981(13) 0.29290(10) 0.0280(7) Uani 1 1 d . . . . .
H66 H 0.448466 0.586316 0.310996 0.034 Uiso 1 1 calc R U . . .
C67 C 0.50907(15) 0.62133(13) 0.27906(11) 0.0289(7) Uani 1 1 d . . . . .
C68 C 0.54733(15) 0.61067(13) 0.24972(10) 0.0262(7) Uani 1 1 d . . . . .
H68 H 0.566830 0.638170 0.238525 0.031 Uiso 1 1 calc R U . . .
C69 C 0.55742(14) 0.56115(13) 0.23664(10) 0.0253(7) Uani 1 1 d . . . . .
C70 C 0.52794(14) 0.51980(13) 0.25393(10) 0.0250(6) Uani 1 1 d . . . . .
C71 C 0.50665(17) 0.67608(14) 0.29629(12) 0.0343(8) Uani 1 1 d . . . . .
C72 C 0.4606(2) 0.68058(17) 0.32683(15) 0.0566(12) Uani 1 1 d . . . . .
H72A H 0.418476 0.672688 0.313294 0.085 Uiso 1 1 calc R U . . .
H72B H 0.461695 0.715266 0.337457 0.085 Uiso 1 1 calc R U . . .
H72C H 0.472649 0.656630 0.348949 0.085 Uiso 1 1 calc R U . . .
C73 C 0.5736(2) 0.68987(18) 0.31913(15) 0.0561(12) Uani 1 1 d . . . . .
H73A H 0.587174 0.664065 0.339615 0.084 Uiso 1 1 calc R U . . .
H73B H 0.572504 0.723138 0.332007 0.084 Uiso 1 1 calc R U . . .
H73C H 0.602774 0.690960 0.299944 0.084 Uiso 1 1 calc R U . . .
C74 C 0.4877(2) 0.71531(15) 0.26242(14) 0.0514(11) Uani 1 1 d . . . . .
H74A H 0.516882 0.713677 0.243296 0.077 Uiso 1 1 calc R U . . .
H74B H 0.488391 0.749476 0.273994 0.077 Uiso 1 1 calc R U . . .
H74C H 0.445708 0.707632 0.248496 0.077 Uiso 1 1 calc R U . . .
C75 C 0.7733(2) 0.60347(19) 0.32263(16) 0.0592(13) Uani 1 1 d . . . . .
H75A H 0.736787 0.590054 0.332514 0.089 Uiso 1 1 calc R U . . .
H75B H 0.760390 0.629684 0.302385 0.089 Uiso 1 1 calc R U . . .
H75C H 0.802011 0.618247 0.345026 0.089 Uiso 1 1 calc R U . . .
C76 C 0.8385(2) 0.52444(19) 0.33787(14) 0.0581(12) Uani 1 1 d . . . . .
H76A H 0.864268 0.545100 0.358276 0.087 Uiso 1 1 calc R U . . .
H76B H 0.864595 0.499447 0.327023 0.087 Uiso 1 1 calc R U . . .
H76C H 0.806697 0.506786 0.350034 0.087 Uiso 1 1 calc R U . . .
C77 C 0.8582(2) 0.5825(2) 0.28163(15) 0.0585(13) Uani 1 1 d . . . . .
H77A H 0.839022 0.604865 0.259912 0.088 Uiso 1 1 calc R U . . .
H77B H 0.880378 0.554995 0.270439 0.088 Uiso 1 1 calc R U . . .
H77C H 0.887453 0.601983 0.300911 0.088 Uiso 1 1 calc R U . . .
C78 C 0.80663(17) 0.55936(14) 0.30338(13) 0.0382(8) Uani 1 1 d . . . . .
C79 C 0.75986(15) 0.52812(13) 0.27248(11) 0.0298(7) Uani 1 1 d . . . . .
C80 C 0.70384(15) 0.55016(13) 0.25223(11) 0.0286(7) Uani 1 1 d . . . . .
H80 H 0.694988 0.584492 0.257755 0.034 Uiso 1 1 calc R U . . .
C81 C 0.59914(15) 0.54920(12) 0.20524(10) 0.0252(7) Uani 1 1 d . . . . .
H81A H 0.608979 0.581201 0.192211 0.030 Uiso 1 1 calc R U . . .
H81B H 0.576249 0.526926 0.184238 0.030 Uiso 1 1 calc R U . . .
C82 C 0.66057(14) 0.52273(12) 0.22403(10) 0.0238(6) Uani 1 1 d . . . . .
C83 C 0.67391(14) 0.47120(12) 0.21546(10) 0.0235(6) Uani 1 1 d . . . . .
C84 C 0.73035(14) 0.44766(12) 0.23494(10) 0.0254(7) Uani 1 1 d . . . . .
C85 C 0.77182(15) 0.47697(14) 0.26250(11) 0.0300(7) Uani 1 1 d . . . . .
H85 H 0.809488 0.461719 0.274942 0.036 Uiso 1 1 calc R U . . .
C87 C 0.67630(14) 0.35604(12) 0.27632(10) 0.0236(6) Uani 1 1 d . . . . .
C88 C 0.66215(14) 0.31954(13) 0.30448(10) 0.0263(7) Uani 1 1 d . . . . .
C89 C 0.60103(15) 0.32357(14) 0.32198(10) 0.0279(7) Uani 1 1 d . . . . .
C90 C 0.70522(15) 0.27963(13) 0.31650(11) 0.0285(7) Uani 1 1 d . . . . .
H90 H 0.695634 0.254991 0.335083 0.034 Uiso 1 1 calc R U . . .
C91 C 0.76211(15) 0.27565(13) 0.30149(11) 0.0305(7) Uani 1 1 d . . . . .
C92 C 0.77508(15) 0.31294(13) 0.27336(11) 0.0288(7) Uani 1 1 d . . . . .
H92 H 0.812847 0.310845 0.262959 0.035 Uiso 1 1 calc R U . . .
C93 C 0.8201(2) 0.2267(2) 0.36221(16) 0.0715(16) Uani 1 1 d . . . . .
H93A H 0.838928 0.258631 0.372933 0.107 Uiso 1 1 calc R U . . .
H93B H 0.848696 0.198544 0.370520 0.107 Uiso 1 1 calc R U . . .
H93C H 0.781217 0.221073 0.372556 0.107 Uiso 1 1 calc R U . . .
C95 C 0.7737(3) 0.18047(18) 0.2983(2) 0.095(2) Uani 1 1 d . . . . .
H95A H 0.731547 0.179553 0.304728 0.143 Uiso 1 1 calc R U . . .
H95B H 0.797106 0.151016 0.310385 0.143 Uiso 1 1 calc R U . . .
H95C H 0.771742 0.179591 0.269124 0.143 Uiso 1 1 calc R U . . .
C96 C 0.8701(2) 0.2348(2) 0.30132(17) 0.0627(14) Uani 1 1 d . . . . .
H96A H 0.864552 0.233212 0.271948 0.094 Uiso 1 1 calc R U . . .
H96B H 0.897403 0.207194 0.312784 0.094 Uiso 1 1 calc R U . . .
H96C H 0.888700 0.267527 0.310464 0.094 Uiso 1 1 calc R U . . .
C97 C 0.1676(2) 0.4992(3) 0.2289(2) 0.104(3) Uani 1 1 d D . . . .
H97A H 0.163353 0.523633 0.206711 0.157 Uiso 1 1 calc R U . . .
H97B H 0.140921 0.509510 0.248158 0.157 Uiso 1 1 calc R U . . .
H97C H 0.155246 0.465394 0.218380 0.157 Uiso 1 1 calc R U . . .
C98 C 0.23537(18) 0.49779(16) 0.24991(13) 0.0491(11) Uani 1 1 d D . . . .
C99 C 0.2801(3) 0.4865(2) 0.22020(15) 0.0703(16) Uani 1 1 d D . . . .
H99A H 0.270632 0.452959 0.208088 0.105 Uiso 1 1 calc R U . . .
H99B H 0.322933 0.486826 0.234494 0.105 Uiso 1 1 calc R U . . .
H99C H 0.275187 0.512392 0.199090 0.105 Uiso 1 1 calc R U . . .
C100 C 0.2519(4) 0.55067(19) 0.2695(2) 0.106(3) Uani 1 1 d D . . . .
H10A H 0.247688 0.576792 0.248529 0.159 Uiso 1 1 calc R U . . .
H10B H 0.294765 0.550186 0.283744 0.159 Uiso 1 1 calc R U . . .
H10C H 0.223684 0.558292 0.288459 0.159 Uiso 1 1 calc R U . . .
C101 C 0.1057(3) 0.3578(3) 0.49635(17) 0.0742(16) Uani 1 1 d . . . . .
C102 C 0.1646(3) 0.3764(2) 0.52287(15) 0.0668(14) Uani 1 1 d . . . . .
C103 C 0.2020(4) 0.3294(3) 0.5414(3) 0.129(3) Uani 1 1 d . . . . .
H10D H 0.175174 0.307803 0.554880 0.194 Uiso 1 1 calc R U . . .
H10E H 0.237590 0.340756 0.560915 0.194 Uiso 1 1 calc R U . . .
H10F H 0.216781 0.309979 0.520056 0.194 Uiso 1 1 calc R U . . .
C104 C 0.2059(3) 0.4060(3) 0.49964(19) 0.109(3) Uani 1 1 d . . . . .
H10G H 0.209326 0.387990 0.474701 0.163 Uiso 1 1 calc R U . . .
H10H H 0.247203 0.409552 0.515856 0.163 Uiso 1 1 calc R U . . .
H10I H 0.188034 0.439746 0.493253 0.163 Uiso 1 1 calc R U . . .
C105 C 0.1424(5) 0.4059(4) 0.5563(3) 0.156(4) Uani 1 1 d . . . . .
H10J H 0.128692 0.439731 0.546601 0.234 Uiso 1 1 calc R U . . .
H10K H 0.176462 0.409142 0.579019 0.234 Uiso 1 1 calc R U . . .
H10L H 0.107685 0.387820 0.565066 0.234 Uiso 1 1 calc R U . . .
C109 C 0.30853(16) 0.44835(13) 0.39253(10) 0.0289(7) Uani 1 1 d . . . . .
C9 C 0.3007(3) 0.5226(3) 0.4406(3) 0.061(2) Uani 0.740(14) 1 d D U P B 1
H9A H 0.272839 0.540160 0.419301 0.091 Uiso 0.740(14) 1 calc R U P B 1
H9B H 0.325236 0.547659 0.457936 0.091 Uiso 0.740(14) 1 calc R U P B 1
H9C H 0.276193 0.502286 0.456665 0.091 Uiso 0.740(14) 1 calc R U P B 1
C11 C 0.3897(6) 0.4575(3) 0.4529(3) 0.097(4) Uani 0.740(14) 1 d D U P B 1
H11D H 0.365995 0.437356 0.469590 0.146 Uiso 0.740(14) 1 calc R U P B 1
H11E H 0.416787 0.481248 0.469996 0.146 Uiso 0.740(14) 1 calc R U P B 1
H11F H 0.414955 0.434882 0.439179 0.146 Uiso 0.740(14) 1 calc R U P B 1
C13 C 0.3824(5) 0.5219(4) 0.3972(3) 0.084(3) Uani 0.740(14) 1 d D U P B 1
H13A H 0.417244 0.502620 0.389843 0.126 Uiso 0.740(14) 1 calc R U P B 1
H13B H 0.398201 0.551370 0.413392 0.126 Uiso 0.740(14) 1 calc R U P B 1
H13C H 0.355367 0.533417 0.372750 0.126 Uiso 0.740(14) 1 calc R U P B 1
C12 C 0.4131(6) 0.4700(11) 0.4313(10) 0.078(8) Uani 0.260(14) 1 d D U P B 2
H12A H 0.415430 0.437491 0.445650 0.117 Uiso 0.260(14) 1 calc R U P B 2
H12B H 0.437495 0.495525 0.448194 0.117 Uiso 0.260(14) 1 calc R U P B 2
H12C H 0.429683 0.465930 0.406269 0.117 Uiso 0.260(14) 1 calc R U P B 2
C14 C 0.3416(17) 0.5376(7) 0.3981(9) 0.129(18) Uani 0.260(14) 1 d D . P B 2
H14J H 0.378905 0.541126 0.385737 0.193 Uiso 0.260(14) 1 calc R U P B 2
H14K H 0.339000 0.566099 0.416426 0.193 Uiso 0.260(14) 1 calc R U P B 2
H14L H 0.304763 0.537425 0.377173 0.193 Uiso 0.260(14) 1 calc R U P B 2
C10 C 0.3146(11) 0.4872(14) 0.4602(5) 0.085(9) Uani 0.260(14) 1 d D U P B 2
H10M H 0.272515 0.501167 0.454028 0.127 Uiso 0.260(14) 1 calc R U P B 2
H10N H 0.339504 0.508104 0.480885 0.127 Uiso 0.260(14) 1 calc R U P B 2
H10O H 0.312749 0.452345 0.470034 0.127 Uiso 0.260(14) 1 calc R U P B 2
C113 C 0.3986(3) 0.3308(4) 0.55776(16) 0.120(3) Uani 1 1 d . . . . .
H11G H 0.371018 0.358030 0.545800 0.181 Uiso 1 1 calc R U . . .
H11H H 0.417514 0.340430 0.585047 0.181 Uiso 1 1 calc R U . . .
H11I H 0.374508 0.299489 0.558715 0.181 Uiso 1 1 calc R U . . .
C114 C 0.4860(3) 0.2745(3) 0.54563(16) 0.098(2) Uani 1 1 d . . . . .
H11J H 0.457179 0.246690 0.548493 0.147 Uiso 1 1 calc R U . . .
H11K H 0.512530 0.280750 0.571496 0.147 Uiso 1 1 calc R U . . .
H11L H 0.511835 0.265194 0.525606 0.147 Uiso 1 1 calc R U . . .
C115 C 0.4941(4) 0.3683(3) 0.53915(17) 0.122(3) Uani 1 1 d . . . . .
H11M H 0.530242 0.362248 0.525974 0.182 Uiso 1 1 calc R U . . .
H11N H 0.507907 0.373060 0.568021 0.182 Uiso 1 1 calc R U . . .
H11O H 0.472241 0.398811 0.527838 0.182 Uiso 1 1 calc R U . . .
C116 C 0.4497(2) 0.3219(2) 0.53222(12) 0.0505(11) Uani 1 1 d . . . . .
C117 C 0.35660(18) 0.31219(15) 0.47249(10) 0.0350(8) Uani 1 1 d . . . . .
H117 H 0.329423 0.309241 0.491622 0.042 Uiso 1 1 calc R U . . .
C118 C 0.42117(18) 0.31799(16) 0.48645(11) 0.0392(9) Uani 1 1 d . . . . .
C120 C 0.33102(16) 0.31062(13) 0.43093(10) 0.0296(7) Uani 1 1 d . . . . .
C121 C 0.25933(15) 0.30798(13) 0.41755(10) 0.0283(7) Uani 1 1 d . . . . .
H12D H 0.241323 0.291683 0.439447 0.034 Uiso 1 1 calc R U . . .
H12E H 0.243387 0.343238 0.414988 0.034 Uiso 1 1 calc R U . . .
C122 C 0.37190(15) 0.31544(12) 0.40236(10) 0.0261(7) Uani 1 1 d . . . . .
C123 C 0.46110(17) 0.32031(15) 0.45695(11) 0.0358(8) Uani 1 1 d . . . . .
H123 H 0.504640 0.322602 0.465518 0.043 Uiso 1 1 calc R U . . .
C124 C 0.43760(16) 0.31930(13) 0.41519(10) 0.0298(7) Uani 1 1 d . . . . .
C125 C 0.48125(15) 0.32227(13) 0.38360(10) 0.0285(7) Uani 1 1 d . . . . .
H12F H 0.519275 0.302512 0.393467 0.034 Uiso 1 1 calc R U . . .
H12G H 0.460446 0.305982 0.358538 0.034 Uiso 1 1 calc R U . . .
C126 C 0.4695(2) 0.15821(18) 0.2964(2) 0.0665(15) Uani 1 1 d . . . . .
C127 C 0.4071(3) 0.1520(2) 0.3097(3) 0.116(3) Uani 1 1 d . . . . .
H12H H 0.374232 0.162750 0.288005 0.173 Uiso 1 1 calc R U . . .
H12I H 0.405761 0.172937 0.333519 0.173 Uiso 1 1 calc R U . . .
H12J H 0.400993 0.116267 0.316156 0.173 Uiso 1 1 calc R U . . .
C128 C 0.4709(4) 0.1273(2) 0.2567(3) 0.127(3) Uani 1 1 d . . . . .
H12K H 0.464911 0.091134 0.261746 0.190 Uiso 1 1 calc R U . . .
H12L H 0.511145 0.132213 0.247930 0.190 Uiso 1 1 calc R U . . .
H12M H 0.437687 0.139285 0.235737 0.190 Uiso 1 1 calc R U . . .
C129 C 0.5210(3) 0.1365(2) 0.3292(3) 0.133(4) Uani 1 1 d . . . . .
H12N H 0.521734 0.155565 0.354230 0.200 Uiso 1 1 calc R U . . .
H12O H 0.561399 0.139582 0.320342 0.200 Uiso 1 1 calc R U . . .
H12P H 0.512464 0.100633 0.333847 0.200 Uiso 1 1 calc R U . . .
C130 C 0.48109(18) 0.21583(15) 0.28733(14) 0.0423(9) Uani 1 1 d . . . . .
C131 C 0.43676(16) 0.24323(14) 0.26018(12) 0.0355(8) Uani 1 1 d . . . . .
H131 H 0.400075 0.226319 0.248005 0.043 Uiso 1 1 calc R U . . .
C132 C 0.44494(15) 0.29463(13) 0.25053(10) 0.0269(7) Uani 1 1 d . . . . .
C133 C 0.53453(16) 0.24297(14) 0.30612(12) 0.0355(8) Uani 1 1 d . . . . .
H133 H 0.564393 0.225658 0.324946 0.043 Uiso 1 1 calc R U . C 1
C134 C 0.46649(14) 0.40569(13) 0.34171(9) 0.0234(6) Uani 1 1 d . . . . .
C135 C 0.50025(15) 0.37651(13) 0.37375(10) 0.0274(7) Uani 1 1 d . . . . .
C136 C 0.55634(15) 0.39798(15) 0.39514(10) 0.0306(7) Uani 1 1 d . . . . .
H136 H 0.578294 0.379830 0.417309 0.037 Uiso 1 1 calc R U . . .
C137 C 0.58014(16) 0.44451(15) 0.38476(11) 0.0340(8) Uani 1 1 d . . . . .
C138 C 0.54535(16) 0.47244(14) 0.35253(11) 0.0313(7) Uani 1 1 d . . . . .
H138 H 0.560696 0.504246 0.345233 0.038 Uiso 1 1 calc R U . . .
C139 C 0.48858(15) 0.45403(13) 0.33113(10) 0.0265(7) Uani 1 1 d . . . . .
C140 C 0.45064(14) 0.48407(13) 0.29618(10) 0.0276(7) Uani 1 1 d . . . . .
H14M H 0.437558 0.460370 0.273612 0.033 Uiso 1 1 calc R U . . .
H14N H 0.412569 0.497041 0.305098 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6462(11) 0.4689(11) 0.4517(3) 0.071(7) Uani 0.271(11) 1 d D U P D 2
H17A H 0.620120 0.497516 0.457273 0.106 Uiso 0.271(11) 1 calc R U P D 2
H17B H 0.688877 0.474520 0.465238 0.106 Uiso 0.271(11) 1 calc R U P D 2
H17C H 0.630154 0.437440 0.461587 0.106 Uiso 0.271(11) 1 calc R U P D 2
C19 C 0.6954(6) 0.4287(7) 0.3936(8) 0.071(7) Uani 0.271(11) 1 d D . P D 2
H19A H 0.698859 0.398424 0.410706 0.106 Uiso 0.271(11) 1 calc R U P D 2
H19B H 0.735423 0.446340 0.397085 0.106 Uiso 0.271(11) 1 calc R U P D 2
H19C H 0.683509 0.418629 0.365465 0.106 Uiso 0.271(11) 1 calc R U P D 2
C21 C 0.6592(9) 0.5192(5) 0.3907(7) 0.068(7) Uani 0.271(11) 1 d D U P D 2
H21A H 0.653567 0.519512 0.361329 0.102 Uiso 0.271(11) 1 calc R U P D 2
H21B H 0.702046 0.528609 0.401669 0.102 Uiso 0.271(11) 1 calc R U P D 2
H21C H 0.630649 0.543700 0.399853 0.102 Uiso 0.271(11) 1 calc R U P D 2
C20 C 0.6898(3) 0.4643(6) 0.3742(3) 0.101(4) Uani 0.729(11) 1 d D . P D 1
H20A H 0.690364 0.430311 0.362453 0.151 Uiso 0.729(11) 1 calc R U P D 1
H20B H 0.731769 0.473413 0.387303 0.151 Uiso 0.729(11) 1 calc R U P D 1
H20C H 0.675404 0.488969 0.352943 0.151 Uiso 0.729(11) 1 calc R U P D 1
C18 C 0.6753(4) 0.4304(3) 0.4415(2) 0.077(3) Uani 0.729(11) 1 d D . P D 1
H18A H 0.647156 0.427931 0.461244 0.115 Uiso 0.729(11) 1 calc R U P D 1
H18B H 0.714733 0.445476 0.454245 0.115 Uiso 0.729(11) 1 calc R U P D 1
H18C H 0.682951 0.396466 0.431526 0.115 Uiso 0.729(11) 1 calc R U P D 1
C16 C 0.6375(5) 0.5189(3) 0.4226(4) 0.108(5) Uani 0.729(11) 1 d D . P D 1
H16A H 0.624408 0.542433 0.400368 0.162 Uiso 0.729(11) 1 calc R U P D 1
H16B H 0.677169 0.530191 0.437927 0.162 Uiso 0.729(11) 1 calc R U P D 1
H16C H 0.606022 0.518083 0.440235 0.162 Uiso 0.729(11) 1 calc R U P D 1
C147 C 0.50078(14) 0.31992(12) 0.26878(10) 0.0239(6) Uani 1 1 d . . . E 1
C148 C 0.54491(14) 0.29487(13) 0.29781(10) 0.0271(7) Uani 1 1 d . . . E 1
C149 C 0.0044(3) 0.2269(2) 0.40609(17) 0.0707(15) Uani 1 1 d . . . F 1
H14O H 0.011536 0.230104 0.435399 0.106 Uiso 1 1 calc R U . F 1
H14P H 0.003673 0.190889 0.398704 0.106 Uiso 1 1 calc R U . F 1
H14Q H -0.035481 0.242536 0.395027 0.106 Uiso 1 1 calc R U . F 1
C150 C 0.0562(2) 0.25352(17) 0.38925(15) 0.0513(11) Uani 1 1 d . . . F 1
H150 H 0.096410 0.236564 0.400174 0.062 Uiso 1 1 calc R U . F 1
C151 C 0.0477(2) 0.25247(18) 0.34345(14) 0.0510(11) Uani 1 1 d . . . F 1
H15S H 0.007609 0.267659 0.332320 0.077 Uiso 1 1 calc R U . F 1
H15T H 0.048925 0.217246 0.334238 0.077 Uiso 1 1 calc R U . F 1
H15U H 0.081180 0.271837 0.334401 0.077 Uiso 1 1 calc R U . F 1
C34 C 0.2214(5) 0.1634(4) 0.1453(3) 0.167(5) Uani 1 1 d . U . G 1
H34A H 0.262463 0.149660 0.156113 0.250 Uiso 1 1 calc R U . G 1
H34B H 0.202105 0.142505 0.122660 0.250 Uiso 1 1 calc R U . G 1
H34C H 0.195307 0.163230 0.166285 0.250 Uiso 1 1 calc R U . G 1
C35 C 0.2752(3) 0.2198(4) 0.1013(2) 0.134(4) Uani 1 1 d . U . H 1
H35A H 0.277844 0.253473 0.089425 0.201 Uiso 1 1 calc R U . H 1
H35B H 0.261629 0.194975 0.080067 0.201 Uiso 1 1 calc R U . H 1
H35C H 0.316003 0.209997 0.115921 0.201 Uiso 1 1 calc R U . H 1
C36 C 0.1641(3) 0.2338(4) 0.1095(2) 0.144(4) Uani 1 1 d . U . I 1
H36A H 0.134675 0.228365 0.128091 0.215 Uiso 1 1 calc R U . I 1
H36B H 0.152973 0.211792 0.085947 0.215 Uiso 1 1 calc R U . I 1
H36C H 0.162454 0.269370 0.100869 0.215 Uiso 1 1 calc R U . I 1
C23 C 0.6460(13) 0.2403(6) 0.2026(6) 0.101(7) Uani 0.49(2) 1 d D U P J 1
H23A H 0.688407 0.249252 0.199272 0.152 Uiso 0.49(2) 1 calc R U P J 1
H23B H 0.641879 0.203292 0.203325 0.152 Uiso 0.49(2) 1 calc R U P J 1
H23C H 0.636971 0.254817 0.227748 0.152 Uiso 0.49(2) 1 calc R U P J 1
C25 C 0.5359(6) 0.2400(5) 0.1707(7) 0.100(6) Uani 0.49(2) 1 d D U P J 1
H25A H 0.525707 0.248110 0.197192 0.150 Uiso 0.49(2) 1 calc R U P J 1
H25B H 0.536292 0.203029 0.167249 0.150 Uiso 0.49(2) 1 calc R U P J 1
H25C H 0.504636 0.254967 0.149826 0.150 Uiso 0.49(2) 1 calc R U P J 1
C27 C 0.6170(9) 0.2433(7) 0.1276(4) 0.060(4) Uani 0.49(2) 1 d D U P J 1
H27A H 0.588004 0.257945 0.105274 0.090 Uiso 0.49(2) 1 calc R U P J 1
H27B H 0.614443 0.206198 0.126334 0.090 Uiso 0.49(2) 1 calc R U P J 1
H27C H 0.659357 0.254110 0.125679 0.090 Uiso 0.49(2) 1 calc R U P J 1
C28 C 0.6468(12) 0.2452(8) 0.1406(8) 0.110(7) Uani 0.51(2) 1 d D U P J 2
H28A H 0.641376 0.266157 0.116273 0.166 Uiso 0.51(2) 1 calc R U P J 2
H28B H 0.639933 0.209447 0.133144 0.166 Uiso 0.51(2) 1 calc R U P J 2
H28C H 0.689100 0.249522 0.155254 0.166 Uiso 0.51(2) 1 calc R U P J 2
C24 C 0.6109(9) 0.2364(5) 0.2082(3) 0.065(4) Uani 0.51(2) 1 d D U P J 2
H24A H 0.652612 0.244865 0.222217 0.097 Uiso 0.51(2) 1 calc R U P J 2
H24B H 0.607202 0.199497 0.204944 0.097 Uiso 0.51(2) 1 calc R U P J 2
H24C H 0.579959 0.248552 0.223990 0.097 Uiso 0.51(2) 1 calc R U P J 2
C26 C 0.5338(6) 0.2496(8) 0.1461(8) 0.139(9) Uani 0.51(2) 1 d D U P J 2
H26A H 0.505771 0.276988 0.151265 0.208 Uiso 0.51(2) 1 calc R U P J 2
H26B H 0.520003 0.217508 0.156299 0.208 Uiso 0.51(2) 1 calc R U P J 2
H26C H 0.533511 0.246761 0.117086 0.208 Uiso 0.51(2) 1 calc R U P J 2
C86 C 0.74628(14) 0.39117(13) 0.22803(11) 0.0273(7) Uani 1 1 d . . . . .
H86A H 0.722701 0.380293 0.201830 0.033 Uiso 1 1 calc R U . . .
H86B H 0.790981 0.388901 0.226155 0.033 Uiso 1 1 calc R U . . .
C107 C 0.8184(8) 0.5069(10) 0.0272(6) 0.150(7) Uani 0.508(11) 1 d D U P K 1
H107 H 0.795481 0.534089 0.039344 0.180 Uiso 0.508(11) 1 calc R U P K 1
C108 C 0.8933(8) 0.5199(8) 0.0402(6) 0.166(8) Uani 0.508(11) 1 d D U P K 1
H10P H 0.900682 0.534497 0.067292 0.249 Uiso 0.508(11) 1 calc R U P K 1
H10Q H 0.905990 0.544298 0.021200 0.249 Uiso 0.508(11) 1 calc R U P K 1
H10R H 0.917517 0.488605 0.039914 0.249 Uiso 0.508(11) 1 calc R U P K 1
C106 C 0.7817(13) 0.4992(12) -0.0194(8) 0.201(12) Uani 0.508(11) 1 d D U P K 1
H10S H 0.759814 0.530601 -0.028551 0.301 Uiso 0.508(11) 1 calc R U P K 1
H10T H 0.751797 0.471362 -0.020117 0.301 Uiso 0.508(11) 1 calc R U P K 1
H10U H 0.811907 0.491117 -0.036954 0.301 Uiso 0.508(11) 1 calc R U P K 1
C119 C 0.7679(10) 0.4915(6) 0.0023(6) 0.121(5) Uani 0.492(11) 1 d D U P K 2
H119 H 0.722089 0.495003 0.001377 0.145 Uiso 0.492(11) 1 calc R U P K 2
C43 C 0.8025(9) 0.5465(6) 0.0003(6) 0.122(5) Uani 0.492(11) 1 d D U P K 2
H43A H 0.811927 0.560944 0.027388 0.184 Uiso 0.492(11) 1 calc R U P K 2
H43B H 0.775017 0.569636 -0.017092 0.184 Uiso 0.492(11) 1 calc R U P K 2
H43C H 0.841061 0.541812 -0.010496 0.184 Uiso 0.492(11) 1 calc R U P K 2
C44 C 0.7852(14) 0.4524(12) -0.0316(6) 0.220(16) Uani 0.492(11) 1 d D U P K 2
H44A H 0.826709 0.460296 -0.037335 0.330 Uiso 0.492(11) 1 calc R U P K 2
H44B H 0.754745 0.455951 -0.056220 0.330 Uiso 0.492(11) 1 calc R U P K 2
H44C H 0.784471 0.417504 -0.021642 0.330 Uiso 0.492(11) 1 calc R U P K 2
O161 O 0.0483(2) 0.6828(2) 0.52456(15) 0.1067(17) Uani 1 1 d . . . . .
H161 H 0.070892 0.668095 0.543551 0.160 Uiso 0.48(4) 1 calc R U P L 1
H16D H 0.050063 0.652754 0.532754 0.160 Uiso 0.52(4) 1 calc R U P L 2
C162 C 0.0644(4) 0.7171(4) 0.4593(3) 0.132(3) Uani 1 1 d . . . . .
H16E H 0.085168 0.688462 0.448598 0.198 Uiso 0.48(4) 1 calc R U P L 1
H16F H 0.075674 0.748736 0.446985 0.198 Uiso 0.48(4) 1 calc R U P L 1
H16G H 0.019286 0.712349 0.453139 0.198 Uiso 0.48(4) 1 calc R U P L 1
H16H H 0.023542 0.703551 0.447727 0.198 Uiso 0.52(4) 1 calc R U P L 2
H16I H 0.093230 0.712449 0.440224 0.198 Uiso 0.52(4) 1 calc R U P L 2
H16J H 0.060597 0.753399 0.464933 0.198 Uiso 0.52(4) 1 calc R U P L 2
C160 C 0.0853(10) 0.7201(14) 0.5065(7) 0.095(6) Uani 0.48(4) 1 d . U P L 1
H160 H 0.078063 0.754993 0.516480 0.114 Uiso 0.48(4) 1 calc R U P . .
C1 C 0.1529(5) 0.7056(5) 0.5178(3) 0.174(4) Uani 1 1 d . U . . .
H1AA H 0.161063 0.694412 0.545823 0.262 Uiso 0.48(4) 1 calc R U P L 1
H1AB H 0.179011 0.735085 0.514417 0.262 Uiso 0.48(4) 1 calc R U P L 1
H1AC H 0.162591 0.677951 0.500369 0.262 Uiso 0.48(4) 1 calc R U P L 1
H1BD H 0.152978 0.742226 0.522964 0.262 Uiso 0.52(4) 1 calc R U P L 2
H1BE H 0.182852 0.697878 0.499914 0.262 Uiso 0.52(4) 1 calc R U P L 2
H1BF H 0.164591 0.687357 0.543185 0.262 Uiso 0.52(4) 1 calc R U P L 2
C163 C 0.0887(8) 0.6892(15) 0.4981(5) 0.091(7) Uani 0.52(4) 1 d . . P L 2
H163 H 0.095323 0.653772 0.488862 0.109 Uiso 0.52(4) 1 calc R U P L 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 Ti2 3.3723(9) . ?
Ti1 O29 1.895(3) . ?
Ti1 O30 2.095(3) . ?
Ti1 O31 2.077(3) . ?
Ti1 O32 1.794(3) . ?
Ti1 O33 1.822(4) . ?
Ti1 O34 2.070(4) . ?
Ti2 O24 1.933(2) . ?
Ti2 O25 2.081(3) . ?
Ti2 O26 2.003(3) . ?
Ti2 O27 2.016(3) . ?
Ti2 O28 2.037(3) . ?
Ti2 O29 1.733(2) . ?
Ti3 O19 1.799(2) . ?
Ti3 O20 1.827(2) . ?
Ti3 O21 1.823(2) . ?
Ti3 O22 2.046(2) . ?
Ti3 O23 2.049(2) . ?
Ti3 O24 2.296(2) . ?
Ti4 O12 2.063(2) . ?
Ti4 O13 2.277(2) . ?
Ti4 O15 1.839(2) . ?
Ti4 O16 2.042(2) . ?
Ti4 O17 1.795(2) . ?
Ti4 O18 1.820(2) . ?
Ti5 Ti6 3.3744(8) . ?
Ti5 O7 1.744(2) . ?
Ti5 O9 2.009(2) . ?
Ti5 O10 2.051(3) . ?
Ti5 O11 1.978(3) . ?
Ti5 O13 1.942(2) . ?
Ti5 O14 2.053(3) . ?
Ti6 O3 2.093(3) . ?
Ti6 O4 1.892(3) . ?
Ti6 O5 1.748(3) . ?
Ti6 O6 2.082(3) . ?
Ti6 O7 1.881(2) . ?
Ti6 O8 2.066(3) . ?
O2 C101 1.267(7) . ?
O3 C61 1.460(5) . ?
O4 C101 1.272(6) . ?
O5 C150 1.417(5) . ?
O6 C64 1.256(5) . ?
O8 C56 1.267(4) . ?
O9 C56 1.272(4) . ?
O10 C64 1.266(4) . ?
O11 C109 1.269(4) . ?
O12 C109 1.241(4) . ?
O13 C45 1.389(4) . ?
O14 C02B 1.258(4) . ?
O15 C122 1.350(4) . ?
O16 C02B 1.239(4) . ?
O17 C39 1.350(4) . ?
O18 C134 1.359(4) . ?
O19 C70 1.335(4) . ?
O20 C87 1.352(4) . ?
O21 C147 1.355(4) . ?
O22 C157 1.248(4) . ?
O23 C32 1.249(4) . ?
O24 C83 1.390(4) . ?
O25 C157 1.249(4) . ?
O26 C32 1.259(4) . ?
O27 C141 1.279(5) . ?
O28 C111 1.260(5) . ?
O30 C141 1.260(5) . ?
O31 C111 1.255(5) . ?
O32 C143 1.343(9) . ?
O33 C145 1.496(10) . ?
O34 C107 1.34(2) . ?
O34 C119 1.61(2) . ?
C02B C98 1.519(5) . ?
C02C H02A 0.9700 . ?
C02C H02B 0.9700 . ?
C02C C40 1.506(4) . ?
C02C C132 1.507(5) . ?
C8 C109 1.518(5) . ?
C8 C9 1.514(5) . ?
C8 C11 1.502(6) . ?
C8 C13 1.522(6) . ?
C8 C12 1.512(8) . ?
C8 C14 1.508(9) . ?
C8 C10 1.516(8) . ?
C15 C137 1.540(5) . ?
C15 C17 1.524(8) . ?
C15 C19 1.521(8) . ?
C15 C21 1.535(8) . ?
C15 C20 1.523(6) . ?
C15 C18 1.535(6) . ?
C15 C16 1.524(7) . ?
C154 H15A 0.9600 . ?
C154 H15B 0.9600 . ?
C154 H15C 0.9600 . ?
C154 C155 1.534(7) . ?
C155 C110 1.521(7) . ?
C155 C153 1.514(7) . ?
C155 C111 1.521(6) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C153 H15D 0.9600 . ?
C153 H15E 0.9600 . ?
C153 H15F 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C94 C112 1.545(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C161 1.508(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C161 1.509(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C161 1.534(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C161 1.510(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C161 1.538(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C161 1.508(7) . ?
C112 C152 1.524(7) . ?
C112 C156 1.510(7) . ?
C112 C141 1.521(6) . ?
C152 H15G 0.9600 . ?
C152 H15H 0.9600 . ?
C152 H15I 0.9600 . ?
C156 H15J 0.9600 . ?
C156 H15K 0.9600 . ?
C156 H15L 0.9600 . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C142 C143 1.388(9) . ?
C143 C144 1.380(10) . ?
C144 H14D 0.9600 . ?
C144 H14E 0.9600 . ?
C144 H14F 0.9600 . ?
C019 C87 1.394(4) . ?
C019 C92 1.408(5) . ?
C019 C86 1.505(5) . ?
C145 H145 0.9800 . ?
C145 C146 1.349(12) . ?
C145 C29 1.426(12) . ?
C146 H14G 0.9600 . ?
C146 H14H 0.9600 . ?
C146 H14I 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C157 C30 1.529(5) . ?
C159 H15M 0.9600 . ?
C159 H15N 0.9600 . ?
C159 H15O 0.9600 . ?
C159 C30 1.517(6) . ?
C30 C158 1.514(6) . ?
C30 C31 1.521(7) . ?
C158 H15P 0.9600 . ?
C158 H15Q 0.9600 . ?
C158 H15R 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 C32 1.528(5) . ?
C22 C23 1.501(7) . ?
C22 C25 1.504(7) . ?
C22 C27 1.494(7) . ?
C22 C28 1.499(7) . ?
C22 C24 1.486(7) . ?
C22 C26 1.508(8) . ?
C030 C91 1.541(5) . ?
C030 C93 1.538(6) . ?
C030 C95 1.504(6) . ?
C030 C96 1.516(5) . ?
C33 C42 1.528(6) . ?
C33 C34 1.587(11) . ?
C33 C35 1.483(7) . ?
C33 C36 1.477(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(5) . ?
C37 C42 1.397(5) . ?
C161 C64 1.545(5) . ?
C38 C39 1.405(4) . ?
C38 C50 1.518(4) . ?
C39 C40 1.399(4) . ?
C40 C41 1.385(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(5) . ?
C45 C46 1.400(5) . ?
C45 C49 1.398(5) . ?
C46 C47 1.386(5) . ?
C46 C121 1.513(5) . ?
C47 H47 0.9300 . ?
C47 C51 1.392(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.391(5) . ?
C48 C51 1.386(5) . ?
C49 C50 1.521(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.543(5) . ?
C52 C53 1.520(6) . ?
C52 C54 1.530(5) . ?
C52 C55 1.534(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C58 1.524(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.523(7) . ?
C58 C59 1.525(6) . ?
C58 C60 1.515(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.492(6) . ?
C61 C63 1.508(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C65 C66 1.393(5) . ?
C65 C70 1.400(4) . ?
C65 C140 1.502(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.395(5) . ?
C67 C68 1.395(4) . ?
C67 C71 1.527(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.377(4) . ?
C69 C70 1.407(4) . ?
C69 C81 1.508(4) . ?
C71 C72 1.527(5) . ?
C71 C73 1.548(6) . ?
C71 C74 1.515(6) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C75 C78 1.535(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C78 1.524(6) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 C78 1.532(5) . ?
C78 C79 1.536(5) . ?
C79 C80 1.395(5) . ?
C79 C85 1.394(5) . ?
C80 H80 0.9300 . ?
C80 C82 1.395(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.520(4) . ?
C82 C83 1.398(4) . ?
C83 C84 1.410(4) . ?
C84 C85 1.387(5) . ?
C84 C86 1.522(4) . ?
C85 H85 0.9300 . ?
C87 C88 1.392(5) . ?
C88 C89 1.518(4) . ?
C88 C90 1.395(5) . ?
C89 C148 1.521(5) . ?
C90 H90 0.9300 . ?
C90 C91 1.391(5) . ?
C91 C92 1.397(5) . ?
C92 H92 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C97 C98 1.502(5) . ?
C98 C99 1.508(5) . ?
C98 C100 1.526(6) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C102 1.492(7) . ?
C102 C103 1.525(9) . ?
C102 C104 1.475(8) . ?
C102 C105 1.484(8) . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14J 0.9600 . ?
C14 H14K 0.9600 . ?
C14 H14L 0.9600 . ?
C10 H10M 0.9600 . ?
C10 H10N 0.9600 . ?
C10 H10O 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C113 C116 1.505(7) . ?
C114 H11J 0.9600 . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C114 C116 1.478(8) . ?
C115 H11M 0.9600 . ?
C115 H11N 0.9600 . ?
C115 H11O 0.9600 . ?
C115 C116 1.522(7) . ?
C116 C118 1.540(5) . ?
C117 H117 0.9300 . ?
C117 C118 1.391(5) . ?
C117 C120 1.394(5) . ?
C118 C123 1.399(5) . ?
C120 C121 1.527(5) . ?
C120 C122 1.394(4) . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C122 C124 1.403(5) . ?
C123 H123 0.9300 . ?
C123 C124 1.391(5) . ?
C124 C125 1.513(4) . ?
C125 H12F 0.9700 . ?
C125 H12G 0.9700 . ?
C125 C135 1.507(5) . ?
C126 C127 1.480(8) . ?
C126 C128 1.540(9) . ?
C126 C129 1.522(8) . ?
C126 C130 1.544(5) . ?
C127 H12H 0.9600 . ?
C127 H12I 0.9600 . ?
C127 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
C128 H12M 0.9600 . ?
C129 H12N 0.9600 . ?
C129 H12O 0.9600 . ?
C129 H12P 0.9600 . ?
C130 C131 1.388(5) . ?
C130 C133 1.397(5) . ?
C131 H131 0.9300 . ?
C131 C132 1.381(5) . ?
C132 C147 1.407(4) . ?
C133 H133 0.9300 . ?
C133 C148 1.392(5) . ?
C134 C135 1.400(5) . ?
C134 C139 1.398(4) . ?
C135 C136 1.403(5) . ?
C136 H136 0.9300 . ?
C136 C137 1.369(5) . ?
C137 C138 1.396(5) . ?
C138 H138 0.9300 . ?
C138 C139 1.385(5) . ?
C139 C140 1.513(5) . ?
C140 H14M 0.9700 . ?
C140 H14N 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C147 C148 1.390(5) . ?
C149 H14O 0.9600 . ?
C149 H14P 0.9600 . ?
C149 H14Q 0.9600 . ?
C149 C150 1.487(6) . ?
C150 H150 0.9800 . ?
C150 C151 1.496(6) . ?
C151 H15S 0.9600 . ?
C151 H15T 0.9600 . ?
C151 H15U 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C107 H107 0.9800 . ?
C107 C108 1.625(13) . ?
C107 C106 1.621(13) . ?
C108 H10P 0.9600 . ?
C108 H10Q 0.9600 . ?
C108 H10R 0.9600 . ?
C106 H10S 0.9600 . ?
C106 H10T 0.9600 . ?
C106 H10U 0.9600 . ?
C119 H119 0.9800 . ?
C119 C43 1.606(12) . ?
C119 C44 1.595(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O161 H161 0.8200 . ?
O161 H16D 0.8200 . ?
O161 C160 1.44(2) . ?
O161 C163 1.337(14) . ?
C162 H16E 0.9600 . ?
C162 H16F 0.9600 . ?
C162 H16G 0.9600 . ?
C162 H16H 0.9600 . ?
C162 H16I 0.9600 . ?
C162 H16J 0.9600 . ?
C162 C160 1.55(3) . ?
C162 C163 1.489(18) . ?
C160 H160 0.9800 . ?
C160 C1 1.48(2) . ?
C1 H1AA 0.9600 . ?
C1 H1AB 0.9600 . ?
C1 H1AC 0.9600 . ?
C1 H1BD 0.9600 . ?
C1 H1BE 0.9600 . ?
C1 H1BF 0.9600 . ?
C1 C163 1.48(2) . ?
C163 H163 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
O29 Ti1 Ti2 20.66(8) . . ?
O29 Ti1 O30 85.91(11) . . ?
O29 Ti1 O31 87.21(12) . . ?
O29 Ti1 O34 166.07(16) . . ?
O30 Ti1 Ti2 69.38(8) . . ?
O31 Ti1 Ti2 73.46(8) . . ?
O31 Ti1 O30 82.89(14) . . ?
O32 Ti1 Ti2 110.08(11) . . ?
O32 Ti1 O29 99.13(15) . . ?
O32 Ti1 O30 88.91(17) . . ?
O32 Ti1 O31 169.28(19) . . ?
O32 Ti1 O33 99.0(2) . . ?
O32 Ti1 O34 90.16(18) . . ?
O33 Ti1 Ti2 110.67(13) . . ?
O33 Ti1 O29 96.23(15) . . ?
O33 Ti1 O30 171.35(17) . . ?
O33 Ti1 O31 88.84(16) . . ?
O33 Ti1 O34 92.5(2) . . ?
O34 Ti1 Ti2 145.48(14) . . ?
O34 Ti1 O30 83.90(17) . . ?
O34 Ti1 O31 82.13(15) . . ?
O24 Ti2 Ti1 119.57(7) . . ?
O24 Ti2 O25 88.62(10) . . ?
O24 Ti2 O26 92.32(10) . . ?
O24 Ti2 O27 94.71(10) . . ?
O24 Ti2 O28 167.47(10) . . ?
O25 Ti2 Ti1 146.12(8) . . ?
O26 Ti2 Ti1 107.20(8) . . ?
O26 Ti2 O25 88.52(12) . . ?
O26 Ti2 O27 168.41(12) . . ?
O26 Ti2 O28 84.47(11) . . ?
O27 Ti2 Ti1 77.19(8) . . ?
O27 Ti2 O25 82.45(12) . . ?
O27 Ti2 O28 86.70(11) . . ?
O28 Ti2 Ti1 72.90(8) . . ?
O28 Ti2 O25 79.21(11) . . ?
O29 Ti2 Ti1 22.69(9) . . ?
O29 Ti2 O24 101.18(11) . . ?
O29 Ti2 O25 168.79(12) . . ?
O29 Ti2 O26 96.43(12) . . ?
O29 Ti2 O27 91.24(12) . . ?
O29 Ti2 O28 91.23(12) . . ?
O19 Ti3 O20 100.30(11) . . ?
O19 Ti3 O21 99.23(10) . . ?
O19 Ti3 O22 87.74(11) . . ?
O19 Ti3 O23 168.58(11) . . ?
O19 Ti3 O24 88.93(9) . . ?
O20 Ti3 O22 165.30(10) . . ?
O20 Ti3 O23 87.34(10) . . ?
O20 Ti3 O24 81.57(9) . . ?
O21 Ti3 O20 97.28(10) . . ?
O21 Ti3 O22 93.50(10) . . ?
O21 Ti3 O23 88.10(10) . . ?
O21 Ti3 O24 171.82(9) . . ?
O22 Ti3 O23 83.05(11) . . ?
O22 Ti3 O24 86.34(9) . . ?
O23 Ti3 O24 83.76(9) . . ?
O12 Ti4 O13 83.12(8) . . ?
O15 Ti4 O12 87.57(10) . . ?
O15 Ti4 O13 81.83(9) . . ?
O15 Ti4 O16 163.77(10) . . ?
O16 Ti4 O12 83.04(11) . . ?
O16 Ti4 O13 83.91(9) . . ?
O17 Ti4 O12 169.69(10) . . ?
O17 Ti4 O13 90.29(9) . . ?
O17 Ti4 O15 99.37(11) . . ?
O17 Ti4 O16 88.40(11) . . ?
O17 Ti4 O18 100.10(10) . . ?
O18 Ti4 O12 86.32(10) . . ?
O18 Ti4 O13 169.43(9) . . ?
O18 Ti4 O15 98.21(10) . . ?
O18 Ti4 O16 94.39(10) . . ?
O7 Ti5 Ti6 22.29(8) . . ?
O7 Ti5 O9 91.42(11) . . ?
O7 Ti5 O10 89.58(11) . . ?
O7 Ti5 O11 97.05(12) . . ?
O7 Ti5 O13 100.03(10) . . ?
O7 Ti5 O14 169.14(11) . . ?
O9 Ti5 Ti6 75.15(7) . . ?
O9 Ti5 O10 86.83(11) . . ?
O9 Ti5 O14 82.72(12) . . ?
O10 Ti5 Ti6 73.82(7) . . ?
O10 Ti5 O14 81.00(10) . . ?
O11 Ti5 Ti6 111.03(8) . . ?
O11 Ti5 O9 169.19(12) . . ?
O11 Ti5 O10 86.52(11) . . ?
O11 Ti5 O14 87.82(13) . . ?
O13 Ti5 Ti6 115.26(7) . . ?
O13 Ti5 O9 92.44(10) . . ?
O13 Ti5 O10 170.38(10) . . ?
O13 Ti5 O11 92.69(10) . . ?
O13 Ti5 O14 89.39(10) . . ?
O14 Ti5 Ti6 147.08(8) . . ?
O3 Ti6 Ti5 148.48(8) . . ?
O4 Ti6 Ti5 110.98(9) . . ?
O4 Ti6 O3 90.37(12) . . ?
O4 Ti6 O6 86.75(12) . . ?
O4 Ti6 O8 166.78(12) . . ?
O5 Ti6 Ti5 108.36(9) . . ?
O5 Ti6 O3 90.17(12) . . ?
O5 Ti6 O4 98.52(13) . . ?
O5 Ti6 O6 172.81(13) . . ?
O5 Ti6 O7 97.38(11) . . ?
O5 Ti6 O8 92.70(12) . . ?
O6 Ti6 Ti5 73.95(7) . . ?
O6 Ti6 O3 84.88(11) . . ?
O7 Ti6 Ti5 20.60(7) . . ?
O7 Ti6 O3 168.99(11) . . ?
O7 Ti6 O4 96.39(11) . . ?
O7 Ti6 O6 86.83(10) . . ?
O7 Ti6 O8 89.04(10) . . ?
O8 Ti6 Ti5 71.56(7) . . ?
O8 Ti6 O3 82.59(11) . . ?
O8 Ti6 O6 81.51(11) . . ?
C61 O3 Ti6 132.9(2) . . ?
C101 O4 Ti6 146.2(4) . . ?
C150 O5 Ti6 163.7(3) . . ?
C64 O6 Ti6 132.3(2) . . ?
Ti5 O7 Ti6 137.11(14) . . ?
C56 O8 Ti6 134.9(2) . . ?
C56 O9 Ti5 130.0(2) . . ?
C64 O10 Ti5 132.8(3) . . ?
C109 O11 Ti5 136.0(2) . . ?
C109 O12 Ti4 145.0(2) . . ?
Ti5 O13 Ti4 125.15(10) . . ?
C45 O13 Ti4 108.46(17) . . ?
C45 O13 Ti5 125.50(18) . . ?
C02B O14 Ti5 137.4(2) . . ?
C122 O15 Ti4 135.8(2) . . ?
C02B O16 Ti4 141.9(2) . . ?
C39 O17 Ti4 170.5(2) . . ?
C134 O18 Ti4 142.3(2) . . ?
C70 O19 Ti3 175.1(2) . . ?
C87 O20 Ti3 141.0(2) . . ?
C147 O21 Ti3 138.22(19) . . ?
C157 O22 Ti3 139.2(2) . . ?
C32 O23 Ti3 144.7(2) . . ?
Ti2 O24 Ti3 124.18(10) . . ?
C83 O24 Ti2 125.93(18) . . ?
C83 O24 Ti3 108.93(17) . . ?
C157 O25 Ti2 140.6(2) . . ?
C32 O26 Ti2 135.2(2) . . ?
C141 O27 Ti2 127.6(3) . . ?
C111 O28 Ti2 133.2(3) . . ?
Ti2 O29 Ti1 136.65(16) . . ?
C141 O30 Ti1 136.4(3) . . ?
C111 O31 Ti1 131.7(3) . . ?
C143 O32 Ti1 165.5(6) . . ?
C145 O33 Ti1 131.8(4) . . ?
C107 O34 Ti1 134.1(10) . . ?
C119 O34 Ti1 128.7(6) . . ?
O14 C02B C98 117.0(3) . . ?
O16 C02B O14 124.2(3) . . ?
O16 C02B C98 118.7(3) . . ?
H02A C02C H02B 107.5 . . ?
C40 C02C H02A 108.5 . . ?
C40 C02C H02B 108.5 . . ?
C40 C02C C132 115.1(3) . . ?
C132 C02C H02A 108.5 . . ?
C132 C02C H02B 108.5 . . ?
C109 C8 C13 107.8(4) . . ?
C9 C8 C109 111.9(4) . . ?
C9 C8 C13 106.8(5) . . ?
C11 C8 C109 107.4(4) . . ?
C11 C8 C9 113.3(6) . . ?
C11 C8 C13 109.4(7) . . ?
C12 C8 C109 108.1(10) . . ?
C12 C8 C10 110.7(15) . . ?
C14 C8 C109 105.3(11) . . ?
C14 C8 C12 108.9(17) . . ?
C14 C8 C10 116.6(18) . . ?
C10 C8 C109 106.8(9) . . ?
C17 C15 C137 109.6(8) . . ?
C17 C15 C21 106.5(13) . . ?
C19 C15 C137 107.5(7) . . ?
C19 C15 C17 114.2(14) . . ?
C19 C15 C21 107.0(13) . . ?
C21 C15 C137 112.0(7) . . ?
C20 C15 C137 108.2(4) . . ?
C20 C15 C18 107.1(6) . . ?
C20 C15 C16 112.1(7) . . ?
C18 C15 C137 112.7(4) . . ?
C16 C15 C137 109.3(4) . . ?
C16 C15 C18 107.5(6) . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C155 C154 H15A 109.5 . . ?
C155 C154 H15B 109.5 . . ?
C155 C154 H15C 109.5 . . ?
C110 C155 C154 112.3(5) . . ?
C153 C155 C154 108.8(5) . . ?
C153 C155 C110 109.6(4) . . ?
C153 C155 C111 106.0(4) . . ?
C111 C155 C154 109.7(4) . . ?
C111 C155 C110 110.3(5) . . ?
C155 C110 H11A 109.5 . . ?
C155 C110 H11B 109.5 . . ?
C155 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C155 C153 H15D 109.5 . . ?
C155 C153 H15E 109.5 . . ?
C155 C153 H15F 109.5 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
O28 C111 C155 117.2(4) . . ?
O31 C111 O28 124.4(4) . . ?
O31 C111 C155 118.4(4) . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C112 C94 H94A 109.5 . . ?
C112 C94 H94B 109.5 . . ?
C112 C94 H94C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C161 C3 H3A 109.5 . . ?
C161 C3 H3B 109.5 . . ?
C161 C3 H3C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C161 C5 H5A 109.5 . . ?
C161 C5 H5B 109.5 . . ?
C161 C5 H5C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C161 C7 H7A 109.5 . . ?
C161 C7 H7B 109.5 . . ?
C161 C7 H7C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C161 C6 H6A 109.5 . . ?
C161 C6 H6B 109.5 . . ?
C161 C6 H6C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C161 C4 H4A 109.5 . . ?
C161 C4 H4B 109.5 . . ?
C161 C4 H4C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C161 C2 H2A 109.5 . . ?
C161 C2 H2B 109.5 . . ?
C161 C2 H2C 109.5 . . ?
C152 C112 C94 107.9(5) . . ?
C156 C112 C94 110.7(5) . . ?
C156 C112 C152 112.0(5) . . ?
C156 C112 C141 111.0(5) . . ?
C141 C112 C94 103.8(4) . . ?
C141 C112 C152 111.1(4) . . ?
C112 C152 H15G 109.5 . . ?
C112 C152 H15H 109.5 . . ?
C112 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C112 C156 H15J 109.5 . . ?
C112 C156 H15K 109.5 . . ?
C112 C156 H15L 109.5 . . ?
H15J C156 H15K 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?
O27 C141 C112 117.2(4) . . ?
O30 C141 O27 124.1(4) . . ?
O30 C141 C112 118.5(4) . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C143 C142 H14A 109.5 . . ?
C143 C142 H14B 109.5 . . ?
C143 C142 H14C 109.5 . . ?
O32 C143 C142 118.5(8) . . ?
O32 C143 C144 112.3(8) . . ?
C144 C143 C142 120.7(8) . . ?
C143 C144 H14D 109.5 . . ?
C143 C144 H14E 109.5 . . ?
C143 C144 H14F 109.5 . . ?
H14D C144 H14E 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C87 C019 C92 118.1(3) . . ?
C87 C019 C86 121.4(3) . . ?
C92 C019 C86 120.4(3) . . ?
O33 C145 H145 105.7 . . ?
C146 C145 O33 116.7(10) . . ?
C146 C145 H145 105.7 . . ?
C146 C145 C29 112.6(9) . . ?
C29 C145 O33 109.6(9) . . ?
C29 C145 H145 105.7 . . ?
C145 C146 H14G 109.5 . . ?
C145 C146 H14H 109.5 . . ?
C145 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C145 C29 H29A 109.5 . . ?
C145 C29 H29B 109.5 . . ?
C145 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O22 C157 O25 123.6(3) . . ?
O22 C157 C30 118.7(3) . . ?
O25 C157 C30 117.7(3) . . ?
H15M C159 H15N 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
C30 C159 H15M 109.5 . . ?
C30 C159 H15N 109.5 . . ?
C30 C159 H15O 109.5 . . ?
C159 C30 C157 110.7(3) . . ?
C159 C30 C31 111.3(5) . . ?
C158 C30 C157 108.5(3) . . ?
C158 C30 C159 109.7(4) . . ?
C158 C30 C31 110.6(5) . . ?
C31 C30 C157 106.0(4) . . ?
C30 C158 H15P 109.5 . . ?
C30 C158 H15Q 109.5 . . ?
C30 C158 H15R 109.5 . . ?
H15P C158 H15Q 109.5 . . ?
H15P C158 H15R 109.5 . . ?
H15Q C158 H15R 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C22 C32 107.3(7) . . ?
C23 C22 C25 107.1(12) . . ?
C25 C22 C32 111.1(5) . . ?
C27 C22 C32 113.2(8) . . ?
C27 C22 C23 110.3(11) . . ?
C27 C22 C25 107.7(9) . . ?
C28 C22 C32 109.7(9) . . ?
C28 C22 C26 109.5(12) . . ?
C24 C22 C32 110.8(6) . . ?
C24 C22 C28 113.2(11) . . ?
C24 C22 C26 109.2(10) . . ?
C26 C22 C32 104.0(8) . . ?
C93 C030 C91 109.9(3) . . ?
C95 C030 C91 108.5(3) . . ?
C95 C030 C93 109.6(5) . . ?
C95 C030 C96 110.5(4) . . ?
C96 C030 C91 112.3(3) . . ?
C96 C030 C93 106.0(4) . . ?
O23 C32 O26 123.8(3) . . ?
O23 C32 C22 117.3(3) . . ?
O26 C32 C22 118.9(3) . . ?
C42 C33 C34 106.6(5) . . ?
C35 C33 C42 114.4(4) . . ?
C35 C33 C34 107.0(7) . . ?
C36 C33 C42 112.6(5) . . ?
C36 C33 C34 102.7(6) . . ?
C36 C33 C35 112.5(6) . . ?
C38 C37 H37 118.6 . . ?
C38 C37 C42 122.7(3) . . ?
C42 C37 H37 118.6 . . ?
C3 C161 C5 113.6(10) . . ?
C3 C161 C7 106.7(10) . . ?
C3 C161 C64 112.3(6) . . ?
C5 C161 C7 108.1(12) . . ?
C5 C161 C64 109.3(6) . . ?
C7 C161 C64 106.5(6) . . ?
C6 C161 C4 108.5(10) . . ?
C6 C161 C64 111.3(5) . . ?
C4 C161 C64 104.2(5) . . ?
C2 C161 C6 113.1(9) . . ?
C2 C161 C4 109.5(9) . . ?
C2 C161 C64 109.9(5) . . ?
C37 C38 C39 118.3(3) . . ?
C37 C38 C50 122.8(3) . . ?
C39 C38 C50 118.8(3) . . ?
O17 C39 C38 119.4(3) . . ?
O17 C39 C40 119.9(3) . . ?
C40 C39 C38 120.7(3) . . ?
C39 C40 C02C 119.9(3) . . ?
C41 C40 C02C 121.5(3) . . ?
C41 C40 C39 118.6(3) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.3(3) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C33 121.7(3) . . ?
C37 C42 C41 117.1(3) . . ?
C41 C42 C33 121.1(4) . . ?
O13 C45 C46 120.0(3) . . ?
O13 C45 C49 119.1(3) . . ?
C49 C45 C46 120.7(3) . . ?
C45 C46 C121 122.6(3) . . ?
C47 C46 C45 118.2(3) . . ?
C47 C46 C121 119.2(3) . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C51 123.1(3) . . ?
C51 C47 H47 118.4 . . ?
C49 C48 H48 118.5 . . ?
C51 C48 H48 118.5 . . ?
C51 C48 C49 123.0(3) . . ?
C45 C49 C50 123.0(3) . . ?
C48 C49 C45 118.3(3) . . ?
C48 C49 C50 118.7(3) . . ?
C38 C50 C49 114.8(3) . . ?
C38 C50 H50A 108.6 . . ?
C38 C50 H50B 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C47 C51 C52 121.2(3) . . ?
C48 C51 C47 116.7(3) . . ?
C48 C51 C52 122.1(3) . . ?
C53 C52 C51 108.1(3) . . ?
C53 C52 C54 109.5(4) . . ?
C53 C52 C55 109.6(3) . . ?
C54 C52 C51 110.4(3) . . ?
C54 C52 C55 107.1(4) . . ?
C55 C52 C51 112.2(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 O9 123.7(3) . . ?
O8 C56 C58 118.2(3) . . ?
O9 C56 C58 118.0(3) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C56 C58 C59 111.0(3) . . ?
C57 C58 C56 103.6(4) . . ?
C57 C58 C59 108.9(4) . . ?
C60 C58 C56 111.1(4) . . ?
C60 C58 C57 112.0(5) . . ?
C60 C58 C59 110.0(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 H61 108.3 . . ?
O3 C61 C62 109.9(4) . . ?
O3 C61 C63 108.7(4) . . ?
C62 C61 H61 108.3 . . ?
C62 C61 C63 113.2(4) . . ?
C63 C61 H61 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O6 C64 O10 125.1(3) . . ?
O6 C64 C161 118.2(3) . . ?
O10 C64 C161 116.7(3) . . ?
C66 C65 C70 118.0(3) . . ?
C66 C65 C140 122.4(3) . . ?
C70 C65 C140 119.6(3) . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.3(3) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 117.3(3) . . ?
C66 C67 C71 122.6(3) . . ?
C68 C67 C71 120.1(3) . . ?
C67 C68 H68 118.6 . . ?
C69 C68 C67 122.8(3) . . ?
C69 C68 H68 118.6 . . ?
C68 C69 C70 118.1(3) . . ?
C68 C69 C81 123.2(3) . . ?
C70 C69 C81 118.7(3) . . ?
O19 C70 C65 119.5(3) . . ?
O19 C70 C69 119.5(3) . . ?
C65 C70 C69 121.0(3) . . ?
C67 C71 C72 112.5(3) . . ?
C67 C71 C73 108.0(3) . . ?
C72 C71 C73 107.8(4) . . ?
C74 C71 C67 111.3(3) . . ?
C74 C71 C72 108.3(3) . . ?
C74 C71 C73 108.8(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C75 H75A 109.5 . . ?
C78 C75 H75B 109.5 . . ?
C78 C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C76 H76A 109.5 . . ?
C78 C76 H76B 109.5 . . ?
C78 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C75 C78 C79 111.6(3) . . ?
C76 C78 C75 108.0(4) . . ?
C76 C78 C77 108.2(4) . . ?
C76 C78 C79 110.5(3) . . ?
C77 C78 C75 109.0(4) . . ?
C77 C78 C79 109.4(3) . . ?
C80 C79 C78 121.4(3) . . ?
C85 C79 C78 122.0(3) . . ?
C85 C79 C80 116.6(3) . . ?
C79 C80 H80 118.7 . . ?
C82 C80 C79 122.6(3) . . ?
C82 C80 H80 118.7 . . ?
C69 C81 H81A 109.1 . . ?
C69 C81 H81B 109.1 . . ?
C69 C81 C82 112.3(3) . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
C80 C82 C81 118.7(3) . . ?
C80 C82 C83 118.9(3) . . ?
C83 C82 C81 122.4(3) . . ?
O24 C83 C82 119.2(3) . . ?
O24 C83 C84 120.2(3) . . ?
C82 C83 C84 120.3(3) . . ?
C83 C84 C86 122.7(3) . . ?
C85 C84 C83 118.3(3) . . ?
C85 C84 C86 119.0(3) . . ?
C79 C85 H85 118.3 . . ?
C84 C85 C79 123.3(3) . . ?
C84 C85 H85 118.3 . . ?
O20 C87 C019 119.4(3) . . ?
O20 C87 C88 119.3(3) . . ?
C88 C87 C019 121.3(3) . . ?
C87 C88 C89 120.3(3) . . ?
C87 C88 C90 118.9(3) . . ?
C90 C88 C89 120.8(3) . . ?
C88 C89 C148 114.9(3) . . ?
C88 C90 H90 119.1 . . ?
C91 C90 C88 121.9(3) . . ?
C91 C90 H90 119.1 . . ?
C90 C91 C030 118.8(3) . . ?
C90 C91 C92 117.9(3) . . ?
C92 C91 C030 123.3(3) . . ?
C019 C92 H92 119.1 . . ?
C91 C92 C019 121.9(3) . . ?
C91 C92 H92 119.1 . . ?
C030 C93 H93A 109.5 . . ?
C030 C93 H93B 109.5 . . ?
C030 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C030 C95 H95A 109.5 . . ?
C030 C95 H95B 109.5 . . ?
C030 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C030 C96 H96A 109.5 . . ?
C030 C96 H96B 109.5 . . ?
C030 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C02B C98 C100 105.9(4) . . ?
C97 C98 C02B 110.8(3) . . ?
C97 C98 C99 111.7(5) . . ?
C97 C98 C100 108.3(5) . . ?
C99 C98 C02B 111.1(3) . . ?
C99 C98 C100 108.8(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O2 C101 O4 120.1(5) . . ?
O2 C101 C102 122.3(5) . . ?
O4 C101 C102 117.5(5) . . ?
C101 C102 C103 108.5(6) . . ?
C104 C102 C101 112.4(5) . . ?
C104 C102 C103 107.5(6) . . ?
C104 C102 C105 114.5(7) . . ?
C105 C102 C101 105.1(6) . . ?
C105 C102 C103 108.6(7) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O11 C109 C8 118.5(3) . . ?
O12 C109 O11 123.0(3) . . ?
O12 C109 C8 118.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11 H11D 109.5 . . ?
C8 C11 H11E 109.5 . . ?
C8 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C14 H14J 109.5 . . ?
C8 C14 H14K 109.5 . . ?
C8 C14 H14L 109.5 . . ?
H14J C14 H14K 109.5 . . ?
H14J C14 H14L 109.5 . . ?
H14K C14 H14L 109.5 . . ?
C8 C10 H10M 109.5 . . ?
C8 C10 H10N 109.5 . . ?
C8 C10 H10O 109.5 . . ?
H10M C10 H10N 109.5 . . ?
H10M C10 H10O 109.5 . . ?
H10N C10 H10O 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C116 C113 H11G 109.5 . . ?
C116 C113 H11H 109.5 . . ?
C116 C113 H11I 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C116 C114 H11J 109.5 . . ?
C116 C114 H11K 109.5 . . ?
C116 C114 H11L 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C116 C115 H11M 109.5 . . ?
C116 C115 H11N 109.5 . . ?
C116 C115 H11O 109.5 . . ?
C113 C116 C115 106.8(6) . . ?
C113 C116 C118 110.8(4) . . ?
C114 C116 C113 110.6(5) . . ?
C114 C116 C115 108.7(5) . . ?
C114 C116 C118 110.2(4) . . ?
C115 C116 C118 109.7(4) . . ?
C118 C117 H117 118.7 . . ?
C118 C117 C120 122.6(3) . . ?
C120 C117 H117 118.7 . . ?
C117 C118 C116 123.0(3) . . ?
C117 C118 C123 117.3(3) . . ?
C123 C118 C116 119.6(3) . . ?
C117 C120 C121 120.0(3) . . ?
C122 C120 C117 118.5(3) . . ?
C122 C120 C121 121.3(3) . . ?
C46 C121 C120 118.0(3) . . ?
C46 C121 H12D 107.8 . . ?
C46 C121 H12E 107.8 . . ?
C120 C121 H12D 107.8 . . ?
C120 C121 H12E 107.8 . . ?
H12D C121 H12E 107.1 . . ?
O15 C122 C120 120.5(3) . . ?
O15 C122 C124 118.9(3) . . ?
C120 C122 C124 120.6(3) . . ?
C118 C123 H123 119.0 . . ?
C124 C123 C118 121.9(3) . . ?
C124 C123 H123 119.0 . . ?
C122 C124 C125 119.7(3) . . ?
C123 C124 C122 118.9(3) . . ?
C123 C124 C125 121.4(3) . . ?
C124 C125 H12F 108.6 . . ?
C124 C125 H12G 108.6 . . ?
H12F C125 H12G 107.6 . . ?
C135 C125 C124 114.5(3) . . ?
C135 C125 H12F 108.6 . . ?
C135 C125 H12G 108.6 . . ?
C127 C126 C128 110.0(6) . . ?
C127 C126 C129 109.3(6) . . ?
C127 C126 C130 110.1(4) . . ?
C128 C126 C130 107.9(5) . . ?
C129 C126 C128 107.7(6) . . ?
C129 C126 C130 111.9(4) . . ?
C126 C127 H12H 109.5 . . ?
C126 C127 H12I 109.5 . . ?
C126 C127 H12J 109.5 . . ?
H12H C127 H12I 109.5 . . ?
H12H C127 H12J 109.5 . . ?
H12I C127 H12J 109.5 . . ?
C126 C128 H12K 109.5 . . ?
C126 C128 H12L 109.5 . . ?
C126 C128 H12M 109.5 . . ?
H12K C128 H12L 109.5 . . ?
H12K C128 H12M 109.5 . . ?
H12L C128 H12M 109.5 . . ?
C126 C129 H12N 109.5 . . ?
C126 C129 H12O 109.5 . . ?
C126 C129 H12P 109.5 . . ?
H12N C129 H12O 109.5 . . ?
H12N C129 H12P 109.5 . . ?
H12O C129 H12P 109.5 . . ?
C131 C130 C126 120.1(4) . . ?
C131 C130 C133 117.1(3) . . ?
C133 C130 C126 122.8(4) . . ?
C130 C131 H131 118.7 . . ?
C132 C131 C130 122.6(3) . . ?
C132 C131 H131 118.7 . . ?
C131 C132 C02C 123.3(3) . . ?
C131 C132 C147 118.4(3) . . ?
C147 C132 C02C 118.2(3) . . ?
C130 C133 H133 118.7 . . ?
C148 C133 C130 122.7(3) . . ?
C148 C133 H133 118.7 . . ?
O18 C134 C135 120.7(3) . . ?
O18 C134 C139 118.2(3) . . ?
C139 C134 C135 121.0(3) . . ?
C134 C135 C125 122.6(3) . . ?
C134 C135 C136 117.5(3) . . ?
C136 C135 C125 119.7(3) . . ?
C135 C136 H136 118.6 . . ?
C137 C136 C135 122.8(3) . . ?
C137 C136 H136 118.6 . . ?
C136 C137 C15 122.0(3) . . ?
C136 C137 C138 118.0(3) . . ?
C138 C137 C15 119.8(3) . . ?
C137 C138 H138 119.1 . . ?
C139 C138 C137 121.7(3) . . ?
C139 C138 H138 119.1 . . ?
C134 C139 C140 119.1(3) . . ?
C138 C139 C134 118.8(3) . . ?
C138 C139 C140 122.0(3) . . ?
C65 C140 C139 115.3(3) . . ?
C65 C140 H14M 108.4 . . ?
C65 C140 H14N 108.4 . . ?
C139 C140 H14M 108.4 . . ?
C139 C140 H14N 108.4 . . ?
H14M C140 H14N 107.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O21 C147 C132 117.4(3) . . ?
O21 C147 C148 121.7(3) . . ?
C148 C147 C132 120.9(3) . . ?
C133 C148 C89 120.1(3) . . ?
C147 C148 C89 121.7(3) . . ?
C147 C148 C133 118.1(3) . . ?
H14O C149 H14P 109.5 . . ?
H14O C149 H14Q 109.5 . . ?
H14P C149 H14Q 109.5 . . ?
C150 C149 H14O 109.5 . . ?
C150 C149 H14P 109.5 . . ?
C150 C149 H14Q 109.5 . . ?
O5 C150 C149 108.2(4) . . ?
O5 C150 H150 108.6 . . ?
O5 C150 C151 109.4(4) . . ?
C149 C150 H150 108.6 . . ?
C149 C150 C151 113.4(4) . . ?
C151 C150 H150 108.6 . . ?
C150 C151 H15S 109.5 . . ?
C150 C151 H15T 109.5 . . ?
C150 C151 H15U 109.5 . . ?
H15S C151 H15T 109.5 . . ?
H15S C151 H15U 109.5 . . ?
H15T C151 H15U 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C019 C86 C84 115.8(3) . . ?
C019 C86 H86A 108.3 . . ?
C019 C86 H86B 108.3 . . ?
C84 C86 H86A 108.3 . . ?
C84 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
O34 C107 H107 106.3 . . ?
O34 C107 C108 112.9(15) . . ?
O34 C107 C106 98.1(17) . . ?
C108 C107 H107 106.3 . . ?
C106 C107 H107 106.3 . . ?
C106 C107 C108 125.5(19) . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C107 C106 H10S 109.5 . . ?
C107 C106 H10T 109.5 . . ?
C107 C106 H10U 109.5 . . ?
H10S C106 H10T 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
O34 C119 H119 112.5 . . ?
O34 C119 C43 107.9(15) . . ?
C43 C119 H119 112.5 . . ?
C44 C119 O34 99.2(14) . . ?
C44 C119 H119 112.5 . . ?
C44 C119 C43 111.6(15) . . ?
C119 C43 H43A 109.5 . . ?
C119 C43 H43B 109.5 . . ?
C119 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C119 C44 H44A 109.5 . . ?
C119 C44 H44B 109.5 . . ?
C119 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C160 O161 H161 109.5 . . ?
C163 O161 H16D 109.5 . . ?
H16E C162 H16F 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
H16H C162 H16I 109.5 . . ?
H16H C162 H16J 109.5 . . ?
H16I C162 H16J 109.5 . . ?
C160 C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
C160 C162 H16G 109.5 . . ?
C163 C162 H16H 109.5 . . ?
C163 C162 H16I 109.5 . . ?
C163 C162 H16J 109.5 . . ?
O161 C160 C162 107.3(19) . . ?
O161 C160 H160 110.4 . . ?
O161 C160 C1 108.0(17) . . ?
C162 C160 H160 110.4 . . ?
C1 C160 C162 110.4(18) . . ?
C1 C160 H160 110.4 . . ?
C160 C1 H1AA 109.5 . . ?
C160 C1 H1AB 109.5 . . ?
C160 C1 H1AC 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
C163 C1 H1BD 109.5 . . ?
C163 C1 H1BE 109.5 . . ?
C163 C1 H1BF 109.5 . . ?
O161 C163 C162 116.9(16) . . ?
O161 C163 C1 113.5(15) . . ?
O161 C163 H163 103.4 . . ?
C162 C163 H163 103.4 . . ?
C1 C163 C162 114.1(15) . . ?
C1 C163 H163 103.4 . . ?

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
Ti1 O30 C141 O27 -11.7(7) . . . . ?
Ti1 O30 C141 C112 172.3(3) . . . . ?
Ti1 O31 C111 O28 -4.5(7) . . . . ?
Ti1 O31 C111 C155 173.2(3) . . . . ?
Ti1 O32 C143 C142 -48(3) . . . . ?
Ti1 O32 C143 C144 100(2) . . . . ?
Ti1 O33 C145 C146 -114.8(9) . . . . ?
Ti1 O33 C145 C29 115.8(8) . . . . ?
Ti1 O34 C107 C108 95.0(17) . . . . ?
Ti1 O34 C107 C106 -130.8(14) . . . . ?
Ti1 O34 C119 C43 114.2(11) . . . . ?
Ti1 O34 C119 C44 -129.4(11) . . . . ?
Ti2 Ti1 O32 C143 3(2) . . . . ?
Ti2 Ti1 O33 C145 22.5(7) . . . . ?
Ti2 O24 C83 C82 105.4(3) . . . . ?
Ti2 O24 C83 C84 -80.3(3) . . . . ?
Ti2 O25 C157 O22 -10.5(7) . . . . ?
Ti2 O25 C157 C30 171.0(3) . . . . ?
Ti2 O26 C32 O23 -8.7(6) . . . . ?
Ti2 O26 C32 C22 171.5(3) . . . . ?
Ti2 O27 C141 O30 -16.4(6) . . . . ?
Ti2 O27 C141 C112 159.7(3) . . . . ?
Ti2 O28 C111 O31 -20.4(7) . . . . ?
Ti2 O28 C111 C155 161.8(3) . . . . ?
Ti3 O20 C87 C019 101.1(4) . . . . ?
Ti3 O20 C87 C88 -78.7(4) . . . . ?
Ti3 O21 C147 C132 -111.9(3) . . . . ?
Ti3 O21 C147 C148 70.0(4) . . . . ?
Ti3 O22 C157 O25 7.9(6) . . . . ?
Ti3 O22 C157 C30 -173.6(3) . . . . ?
Ti3 O23 C32 O26 -4.0(7) . . . . ?
Ti3 O23 C32 C22 175.9(3) . . . . ?
Ti3 O24 C83 C82 -85.4(3) . . . . ?
Ti3 O24 C83 C84 88.9(3) . . . . ?
Ti4 O12 C109 O11 9.6(7) . . . . ?
Ti4 O12 C109 C8 -170.5(3) . . . . ?
Ti4 O13 C45 C46 91.0(3) . . . . ?
Ti4 O13 C45 C49 -84.5(3) . . . . ?
Ti4 O15 C122 C120 98.5(4) . . . . ?
Ti4 O15 C122 C124 -80.1(4) . . . . ?
Ti4 O16 C02B O14 10.0(7) . . . . ?
Ti4 O16 C02B C98 -171.7(3) . . . . ?
Ti4 O18 C134 C135 65.7(5) . . . . ?
Ti4 O18 C134 C139 -115.9(3) . . . . ?
Ti5 Ti6 O4 C101 -108.4(6) . . . . ?
Ti5 Ti6 O5 C150 -46.6(10) . . . . ?
Ti5 O9 C56 O8 -26.3(5) . . . . ?
Ti5 O9 C56 C58 149.7(3) . . . . ?
Ti5 O10 C64 O6 -19.5(6) . . . . ?
Ti5 O10 C64 C161 160.5(3) . . . . ?
Ti5 O11 C109 O12 -14.0(6) . . . . ?
Ti5 O11 C109 C8 166.1(3) . . . . ?
Ti5 O13 C45 C46 -78.6(3) . . . . ?
Ti5 O13 C45 C49 105.9(3) . . . . ?
Ti5 O14 C02B O16 -11.3(7) . . . . ?
Ti5 O14 C02B C98 170.4(3) . . . . ?
Ti6 O3 C61 C62 -108.9(4) . . . . ?
Ti6 O3 C61 C63 126.7(4) . . . . ?
Ti6 O4 C101 O2 -45.7(10) . . . . ?
Ti6 O4 C101 C102 129.9(5) . . . . ?
Ti6 O5 C150 C149 -132.5(9) . . . . ?
Ti6 O5 C150 C151 -8.6(12) . . . . ?
Ti6 O6 C64 O10 6.8(6) . . . . ?
Ti6 O6 C64 C161 -173.3(3) . . . . ?
Ti6 O8 C56 O9 5.0(6) . . . . ?
Ti6 O8 C56 C58 -171.0(3) . . . . ?
O2 C101 C102 C103 36.5(9) . . . . ?
O2 C101 C102 C104 155.3(7) . . . . ?
O2 C101 C102 C105 -79.5(9) . . . . ?
O3 Ti6 O4 C101 95.3(6) . . . . ?
O3 Ti6 O5 C150 107.5(10) . . . . ?
O3 Ti6 O7 Ti5 -9.0(8) . . . . ?
O4 Ti6 O5 C150 -162.1(9) . . . . ?
O4 Ti6 O7 Ti5 -136.6(2) . . . . ?
O4 C101 C102 C103 -139.1(6) . . . . ?
O4 C101 C102 C104 -20.3(9) . . . . ?
O4 C101 C102 C105 104.9(7) . . . . ?
O5 Ti6 O4 C101 5.1(6) . . . . ?
O5 Ti6 O7 Ti5 123.9(2) . . . . ?
O6 Ti6 O4 C101 -179.8(6) . . . . ?
O6 Ti6 O7 Ti5 -50.2(2) . . . . ?
O7 Ti6 O4 C101 -93.4(6) . . . . ?
O7 Ti6 O5 C150 -64.5(10) . . . . ?
O8 Ti6 O4 C101 152.9(6) . . . . ?
O8 Ti6 O5 C150 24.9(10) . . . . ?
O8 Ti6 O7 Ti5 31.3(2) . . . . ?
O8 C56 C58 C57 89.4(5) . . . . ?
O8 C56 C58 C59 -153.9(4) . . . . ?
O8 C56 C58 C60 -31.1(6) . . . . ?
O9 Ti5 O7 Ti6 -42.6(2) . . . . ?
O9 C56 C58 C57 -86.9(5) . . . . ?
O9 C56 C58 C59 29.9(5) . . . . ?
O9 C56 C58 C60 152.7(5) . . . . ?
O10 Ti5 O7 Ti6 44.2(2) . . . . ?
O11 Ti5 O7 Ti6 130.7(2) . . . . ?
O12 Ti4 O15 C122 -14.4(3) . . . . ?
O12 Ti4 O18 C134 26.2(3) . . . . ?
O13 Ti4 O15 C122 -97.8(3) . . . . ?
O13 Ti4 O18 C134 28.6(7) . . . . ?
O13 Ti5 O7 Ti6 -135.32(19) . . . . ?
O13 C45 C46 C47 -177.6(3) . . . . ?
O13 C45 C46 C121 2.5(4) . . . . ?
O13 C45 C49 C48 176.8(3) . . . . ?
O13 C45 C49 C50 -4.4(4) . . . . ?
O14 Ti5 O7 Ti6 14.5(8) . . . . ?
O14 C02B C98 C97 -42.6(6) . . . . ?
O14 C02B C98 C99 -167.5(4) . . . . ?
O14 C02B C98 C100 74.6(5) . . . . ?
O15 Ti4 O18 C134 -60.8(3) . . . . ?
O15 C122 C124 C123 176.1(3) . . . . ?
O15 C122 C124 C125 -3.9(5) . . . . ?
O16 Ti4 O15 C122 -69.0(5) . . . . ?
O16 Ti4 O18 C134 108.9(3) . . . . ?
O16 C02B C98 C97 139.0(5) . . . . ?
O16 C02B C98 C99 14.1(6) . . . . ?
O16 C02B C98 C100 -103.8(5) . . . . ?
O17 Ti4 O15 C122 173.3(3) . . . . ?
O17 Ti4 O18 C134 -162.0(3) . . . . ?
O17 C39 C40 C02C -4.7(5) . . . . ?
O17 C39 C40 C41 175.1(3) . . . . ?
O18 Ti4 O15 C122 71.5(3) . . . . ?
O18 C134 C135 C125 4.1(5) . . . . ?
O18 C134 C135 C136 179.3(3) . . . . ?
O18 C134 C139 C138 -177.3(3) . . . . ?
O18 C134 C139 C140 1.4(4) . . . . ?
O19 Ti3 O20 C87 171.3(3) . . . . ?
O19 Ti3 O21 C147 -165.7(3) . . . . ?
O20 Ti3 O21 C147 -63.9(3) . . . . ?
O20 C87 C88 C89 -1.1(5) . . . . ?
O20 C87 C88 C90 179.4(3) . . . . ?
O21 Ti3 O20 C87 70.5(3) . . . . ?
O21 C147 C148 C89 6.3(5) . . . . ?
O21 C147 C148 C133 -177.4(3) . . . . ?
O22 Ti3 O20 C87 -66.3(6) . . . . ?
O22 Ti3 O21 C147 106.0(3) . . . . ?
O22 C157 C30 C159 14.9(6) . . . . ?
O22 C157 C30 C158 135.2(4) . . . . ?
O22 C157 C30 C31 -106.0(5) . . . . ?
O23 Ti3 O20 C87 -17.2(3) . . . . ?
O23 Ti3 O21 C147 23.1(3) . . . . ?
O24 Ti2 O29 Ti1 -146.2(2) . . . . ?
O24 Ti3 O20 C87 -101.3(3) . . . . ?
O24 C83 C84 C85 -174.4(3) . . . . ?
O24 C83 C84 C86 3.4(4) . . . . ?
O25 Ti2 O29 Ti1 4.3(8) . . . . ?
O25 C157 C30 C159 -166.5(4) . . . . ?
O25 C157 C30 C158 -46.2(5) . . . . ?
O25 C157 C30 C31 72.6(5) . . . . ?
O26 Ti2 O29 Ti1 120.1(2) . . . . ?
O27 Ti2 O29 Ti1 -51.2(2) . . . . ?
O28 Ti2 O29 Ti1 35.5(2) . . . . ?
O29 Ti1 O32 C143 -15(2) . . . . ?
O29 Ti1 O33 C145 37.8(7) . . . . ?
O30 Ti1 O29 Ti2 35.8(2) . . . . ?
O30 Ti1 O32 C143 71(2) . . . . ?
O31 Ti1 O29 Ti2 -47.3(2) . . . . ?
O31 Ti1 O32 C143 111(2) . . . . ?
O31 Ti1 O33 C145 -49.3(7) . . . . ?
O32 Ti1 O29 Ti2 124.0(3) . . . . ?
O32 Ti1 O33 C145 138.1(6) . . . . ?
O33 Ti1 O29 Ti2 -135.8(2) . . . . ?
O33 Ti1 O32 C143 -113(2) . . . . ?
O34 Ti1 O29 Ti2 -7.3(8) . . . . ?
O34 Ti1 O32 C143 155(2) . . . . ?
O34 Ti1 O33 C145 -131.4(7) . . . . ?
C02C C40 C41 C42 -178.5(4) . . . . ?
C02C C132 C147 O21 -2.2(4) . . . . ?
C02C C132 C147 C148 175.9(3) . . . . ?
C15 C137 C138 C139 175.8(3) . . . . ?
C154 C155 C111 O28 -22.6(7) . . . . ?
C154 C155 C111 O31 159.5(5) . . . . ?
C110 C155 C111 O28 -146.8(5) . . . . ?
C110 C155 C111 O31 35.3(6) . . . . ?
C153 C155 C111 O28 94.7(5) . . . . ?
C153 C155 C111 O31 -83.2(5) . . . . ?
C94 C112 C141 O27 -93.4(5) . . . . ?
C94 C112 C141 O30 82.9(5) . . . . ?
C3 C161 C64 O6 -8.3(10) . . . . ?
C3 C161 C64 O10 171.7(9) . . . . ?
C5 C161 C64 O6 118.7(10) . . . . ?
C5 C161 C64 O10 -61.4(10) . . . . ?
C7 C161 C64 O6 -124.8(10) . . . . ?
C7 C161 C64 O10 55.1(10) . . . . ?
C6 C161 C64 O6 176.5(9) . . . . ?
C6 C161 C64 O10 -3.5(10) . . . . ?
C4 C161 C64 O6 59.8(9) . . . . ?
C4 C161 C64 O10 -120.3(8) . . . . ?
C2 C161 C64 O6 -57.4(9) . . . . ?
C2 C161 C64 O10 122.5(8) . . . . ?
C152 C112 C141 O27 22.3(6) . . . . ?
C152 C112 C141 O30 -161.4(4) . . . . ?
C156 C112 C141 O27 147.6(5) . . . . ?
C156 C112 C141 O30 -36.1(6) . . . . ?
C019 C87 C88 C89 179.0(3) . . . . ?
C019 C87 C88 C90 -0.5(5) . . . . ?
C030 C91 C92 C019 177.5(3) . . . . ?
C37 C38 C39 O17 -175.2(3) . . . . ?
C37 C38 C39 C40 5.5(5) . . . . ?
C37 C38 C50 C49 116.1(4) . . . . ?
C38 C37 C42 C33 175.8(5) . . . . ?
C38 C37 C42 C41 -2.4(7) . . . . ?
C38 C39 C40 C02C 174.5(3) . . . . ?
C38 C39 C40 C41 -5.6(5) . . . . ?
C39 C38 C50 C49 -66.6(4) . . . . ?
C39 C40 C41 C42 1.6(6) . . . . ?
C40 C02C C132 C131 17.4(5) . . . . ?
C40 C02C C132 C147 -162.5(3) . . . . ?
C40 C41 C42 C33 -175.9(5) . . . . ?
C40 C41 C42 C37 2.3(7) . . . . ?
C42 C37 C38 C39 -1.4(6) . . . . ?
C42 C37 C38 C50 175.9(4) . . . . ?
C45 C46 C47 C51 1.1(5) . . . . ?
C45 C46 C121 C120 -93.4(4) . . . . ?
C45 C49 C50 C38 111.6(3) . . . . ?
C46 C45 C49 C48 1.3(5) . . . . ?
C46 C45 C49 C50 -179.9(3) . . . . ?
C46 C47 C51 C48 0.7(5) . . . . ?
C46 C47 C51 C52 -180.0(3) . . . . ?
C47 C46 C121 C120 86.7(4) . . . . ?
C47 C51 C52 C53 -76.9(4) . . . . ?
C47 C51 C52 C54 42.9(5) . . . . ?
C47 C51 C52 C55 162.2(3) . . . . ?
C48 C49 C50 C38 -69.6(4) . . . . ?
C48 C51 C52 C53 102.4(4) . . . . ?
C48 C51 C52 C54 -137.8(4) . . . . ?
C48 C51 C52 C55 -18.5(5) . . . . ?
C49 C45 C46 C47 -2.1(4) . . . . ?
C49 C45 C46 C121 178.0(3) . . . . ?
C49 C48 C51 C47 -1.5(5) . . . . ?
C49 C48 C51 C52 179.1(3) . . . . ?
C50 C38 C39 O17 7.3(5) . . . . ?
C50 C38 C39 C40 -171.9(3) . . . . ?
C51 C48 C49 C45 0.6(5) . . . . ?
C51 C48 C49 C50 -178.3(3) . . . . ?
C65 C66 C67 C68 4.5(5) . . . . ?
C65 C66 C67 C71 -172.4(3) . . . . ?
C66 C65 C70 O19 171.9(3) . . . . ?
C66 C65 C70 C69 -6.6(5) . . . . ?
C66 C65 C140 C139 -98.1(4) . . . . ?
C66 C67 C68 C69 -4.9(5) . . . . ?
C66 C67 C71 C72 -5.2(5) . . . . ?
C66 C67 C71 C73 113.6(4) . . . . ?
C66 C67 C71 C74 -127.0(4) . . . . ?
C67 C68 C69 C70 -0.3(5) . . . . ?
C67 C68 C69 C81 -179.4(3) . . . . ?
C68 C67 C71 C72 178.0(4) . . . . ?
C68 C67 C71 C73 -63.1(4) . . . . ?
C68 C67 C71 C74 56.2(4) . . . . ?
C68 C69 C70 O19 -172.2(3) . . . . ?
C68 C69 C70 C65 6.2(5) . . . . ?
C68 C69 C81 C82 108.8(3) . . . . ?
C69 C81 C82 C80 -64.9(4) . . . . ?
C69 C81 C82 C83 112.1(3) . . . . ?
C70 C65 C66 C67 1.1(5) . . . . ?
C70 C65 C140 C139 79.5(4) . . . . ?
C70 C69 C81 C82 -70.3(4) . . . . ?
C71 C67 C68 C69 172.0(3) . . . . ?
C75 C78 C79 C80 25.6(5) . . . . ?
C75 C78 C79 C85 -156.0(4) . . . . ?
C76 C78 C79 C80 145.8(4) . . . . ?
C76 C78 C79 C85 -35.8(5) . . . . ?
C77 C78 C79 C80 -95.1(4) . . . . ?
C77 C78 C79 C85 83.3(4) . . . . ?
C78 C79 C80 C82 179.9(3) . . . . ?
C78 C79 C85 C84 179.6(3) . . . . ?
C79 C80 C82 C81 176.8(3) . . . . ?
C79 C80 C82 C83 -0.4(5) . . . . ?
C80 C79 C85 C84 -2.0(5) . . . . ?
C80 C82 C83 O24 174.0(3) . . . . ?
C80 C82 C83 C84 -0.3(4) . . . . ?
C81 C69 C70 O19 7.0(5) . . . . ?
C81 C69 C70 C65 -174.6(3) . . . . ?
C81 C82 C83 O24 -3.1(4) . . . . ?
C81 C82 C83 C84 -177.3(3) . . . . ?
C82 C83 C84 C85 -0.1(4) . . . . ?
C82 C83 C84 C86 177.7(3) . . . . ?
C83 C84 C85 C79 1.3(5) . . . . ?
C83 C84 C86 C019 -98.7(4) . . . . ?
C85 C79 C80 C82 1.5(5) . . . . ?
C85 C84 C86 C019 79.1(4) . . . . ?
C87 C019 C92 C91 0.1(5) . . . . ?
C87 C019 C86 C84 43.7(4) . . . . ?
C87 C88 C89 C148 90.3(4) . . . . ?
C87 C88 C90 C91 0.7(5) . . . . ?
C88 C89 C148 C133 88.0(4) . . . . ?
C88 C89 C148 C147 -95.7(4) . . . . ?
C88 C90 C91 C030 -178.0(3) . . . . ?
C88 C90 C91 C92 -0.5(5) . . . . ?
C89 C88 C90 C91 -178.8(3) . . . . ?
C90 C88 C89 C148 -90.2(4) . . . . ?
C90 C91 C92 C019 0.1(5) . . . . ?
C92 C019 C87 O20 -179.8(3) . . . . ?
C92 C019 C87 C88 0.1(5) . . . . ?
C92 C019 C86 C84 -140.1(3) . . . . ?
C93 C030 C91 C90 -53.8(5) . . . . ?
C93 C030 C91 C92 128.9(4) . . . . ?
C95 C030 C91 C90 66.0(5) . . . . ?
C95 C030 C91 C92 -111.3(5) . . . . ?
C96 C030 C91 C90 -171.5(4) . . . . ?
C96 C030 C91 C92 11.1(5) . . . . ?
C9 C8 C109 O11 -8.5(6) . . . . ?
C9 C8 C109 O12 171.6(5) . . . . ?
C11 C8 C109 O11 116.5(7) . . . . ?
C11 C8 C109 O12 -63.4(8) . . . . ?
C13 C8 C109 O11 -125.6(6) . . . . ?
C13 C8 C109 O12 54.5(7) . . . . ?
C12 C8 C109 O11 156.9(14) . . . . ?
C12 C8 C109 O12 -23.0(15) . . . . ?
C14 C8 C109 O11 -86.8(17) . . . . ?
C14 C8 C109 O12 93.3(17) . . . . ?
C10 C8 C109 O11 37.8(15) . . . . ?
C10 C8 C109 O12 -142.1(15) . . . . ?
C113 C116 C118 C117 -12.9(7) . . . . ?
C113 C116 C118 C123 167.1(5) . . . . ?
C114 C116 C118 C117 109.9(5) . . . . ?
C114 C116 C118 C123 -70.2(6) . . . . ?
C115 C116 C118 C117 -130.5(6) . . . . ?
C115 C116 C118 C123 49.4(7) . . . . ?
C116 C118 C123 C124 -177.1(4) . . . . ?
C117 C118 C123 C124 2.9(6) . . . . ?
C117 C120 C121 C46 -149.0(3) . . . . ?
C117 C120 C122 O15 -175.6(3) . . . . ?
C117 C120 C122 C124 3.0(5) . . . . ?
C118 C117 C120 C121 -175.7(4) . . . . ?
C118 C117 C120 C122 -0.5(6) . . . . ?
C118 C123 C124 C122 -0.5(6) . . . . ?
C118 C123 C124 C125 179.5(4) . . . . ?
C120 C117 C118 C116 177.6(4) . . . . ?
C120 C117 C118 C123 -2.4(6) . . . . ?
C120 C122 C124 C123 -2.5(5) . . . . ?
C120 C122 C124 C125 177.5(3) . . . . ?
C121 C46 C47 C51 -179.0(3) . . . . ?
C121 C120 C122 O15 -0.4(5) . . . . ?
C121 C120 C122 C124 178.2(3) . . . . ?
C122 C120 C121 C46 35.9(5) . . . . ?
C122 C124 C125 C135 96.3(4) . . . . ?
C123 C124 C125 C135 -83.7(4) . . . . ?
C124 C125 C135 C134 -92.0(4) . . . . ?
C124 C125 C135 C136 92.9(4) . . . . ?
C125 C135 C136 C137 172.5(3) . . . . ?
C126 C130 C131 C132 -179.2(4) . . . . ?
C126 C130 C133 C148 179.8(4) . . . . ?
C127 C126 C130 C131 -53.9(7) . . . . ?
C127 C126 C130 C133 124.6(6) . . . . ?
C128 C126 C130 C131 66.0(6) . . . . ?
C128 C126 C130 C133 -115.4(6) . . . . ?
C129 C126 C130 C131 -175.7(5) . . . . ?
C129 C126 C130 C133 2.9(8) . . . . ?
C130 C131 C132 C02C -179.4(3) . . . . ?
C130 C131 C132 C147 0.5(5) . . . . ?
C130 C133 C148 C89 174.6(3) . . . . ?
C130 C133 C148 C147 -1.7(5) . . . . ?
C131 C130 C133 C148 -1.6(6) . . . . ?
C131 C132 C147 O21 177.9(3) . . . . ?
C131 C132 C147 C148 -4.0(5) . . . . ?
C132 C02C C40 C39 78.4(4) . . . . ?
C132 C02C C40 C41 -101.5(4) . . . . ?
C132 C147 C148 C89 -171.7(3) . . . . ?
C132 C147 C148 C133 4.6(5) . . . . ?
C133 C130 C131 C132 2.2(6) . . . . ?
C134 C135 C136 C137 -2.9(5) . . . . ?
C134 C139 C140 C65 -166.3(3) . . . . ?
C135 C134 C139 C138 1.0(5) . . . . ?
C135 C134 C139 C140 179.8(3) . . . . ?
C135 C136 C137 C15 -173.5(3) . . . . ?
C135 C136 C137 C138 2.7(5) . . . . ?
C136 C137 C138 C139 -0.5(5) . . . . ?
C137 C138 C139 C134 -1.3(5) . . . . ?
C137 C138 C139 C140 -180.0(3) . . . . ?
C138 C139 C140 C65 12.3(5) . . . . ?
C139 C134 C135 C125 -174.3(3) . . . . ?
C139 C134 C135 C136 1.0(5) . . . . ?
C140 C65 C66 C67 178.7(3) . . . . ?
C140 C65 C70 O19 -5.8(5) . . . . ?
C140 C65 C70 C69 175.8(3) . . . . ?
C17 C15 C137 C136 -58.1(13) . . . . ?
C17 C15 C137 C138 125.8(12) . . . . ?
C19 C15 C137 C136 66.5(12) . . . . ?
C19 C15 C137 C138 -109.6(12) . . . . ?
C21 C15 C137 C136 -176.2(12) . . . . ?
C21 C15 C137 C138 7.7(12) . . . . ?
C20 C15 C137 C136 111.8(7) . . . . ?
C20 C15 C137 C138 -64.2(7) . . . . ?
C18 C15 C137 C136 -6.3(7) . . . . ?
C18 C15 C137 C138 177.6(5) . . . . ?
C16 C15 C137 C136 -125.8(7) . . . . ?
C16 C15 C137 C138 58.1(7) . . . . ?
C34 C33 C42 C37 -67.8(7) . . . . ?
C34 C33 C42 C41 110.3(6) . . . . ?
C35 C33 C42 C37 174.2(6) . . . . ?
C35 C33 C42 C41 -7.7(9) . . . . ?
C36 C33 C42 C37 44.0(8) . . . . ?
C36 C33 C42 C41 -137.8(6) . . . . ?
C23 C22 C32 O23 -70.6(14) . . . . ?
C23 C22 C32 O26 109.2(14) . . . . ?
C25 C22 C32 O23 46.2(11) . . . . ?
C25 C22 C32 O26 -134.0(10) . . . . ?
C27 C22 C32 O23 167.5(8) . . . . ?
C27 C22 C32 O26 -12.7(9) . . . . ?
C28 C22 C32 O23 -163.2(14) . . . . ?
C28 C22 C32 O26 16.6(14) . . . . ?
C24 C22 C32 O23 -37.5(9) . . . . ?
C24 C22 C32 O26 142.3(8) . . . . ?
C26 C22 C32 O23 79.7(12) . . . . ?
C26 C22 C32 O26 -100.5(12) . . . . ?
C86 C019 C87 O20 -3.5(5) . . . . ?
C86 C019 C87 C88 176.4(3) . . . . ?
C86 C019 C92 C91 -176.2(3) . . . . ?
C86 C84 C85 C79 -176.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.012 0.108 0.344 23.3 0.9 ?
2 0.000 0.500 0.000 1409.3 212.0 ?
3 0.000 0.500 0.500 19.9 0.0 ?
4 -0.012 0.892 0.656 23.3 0.8 ?
5 0.174 0.673 0.290 36.3 0.0 ?
6 0.500 0.000 0.500 1409.3 212.0 ?
7 0.206 0.813 0.847 31.3 0.0 ?
8 0.326 0.173 0.210 36.3 0.0 ?
9 0.294 0.313 0.653 31.3 0.0 ?
10 0.488 0.608 0.156 23.3 0.8 ?
11 0.500 1.000 1.000 19.9 0.0 ?
12 0.512 0.392 0.844 23.3 0.9 ?
13 0.674 0.827 0.790 36.3 0.0 ?
14 0.706 0.687 0.347 31.3 0.5 ?
15 0.826 0.327 0.710 36.3 0.0 ?
16 0.794 0.187 0.153 31.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# 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_Ti10-1
_database_code_depnum_ccdc_archive 'CCDC 2019356'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_Ti10-1              
; 
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of       C27 Check 
RESPONSE: The carbon atom is derived from bromoacetic acid 
and is connected to the Br atom.
Br is heavy atoms at the end and have greater thermal shock,
while C has less thermal shock than Br.
;
_vrf_PLAT241_Ti10-1              
; 
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of        C49 Check  
RESPONSE: C49 is derived from disordered isopropanol molecules,
and is at the end of the molecule, which has a large thermal shock.
;
# end Validation Reply Form
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C130 H164 Br12 O46 Ti10'
_chemical_formula_sum            'C130 H164 Br12 O46 Ti10'
_chemical_formula_weight         3900.52
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9660(3)
_cell_length_b                   15.4941(3)
_cell_length_c                   20.8678(4)
_cell_angle_alpha                98.6889(17)
_cell_angle_beta                 110.5977(17)
_cell_angle_gamma                100.0332(16)
_cell_volume                     4340.31(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18020
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.9120
_cell_measurement_theta_min      2.9490
_shelx_estimated_absorpt_T_max   0.315
_shelx_estimated_absorpt_T_min   0.065
_exptl_absorpt_coefficient_mu    7.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53345
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.575
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  23.00   0.50    0.77    --  -47.57  37.00 -30.00  104
  2  ω    -49.00 -24.00   0.50    3.50    --  -86.25 119.00 136.00   50
  3  ω    -84.00 -10.00   0.50    0.77    --  -47.57 119.00 136.00  148
  4  ω     26.00 118.00   0.50    0.77    --   47.57  77.00 -30.00  184
  5  ω     73.00  98.00   0.50    0.77    --   47.57 157.00 -69.00   50
  6  ω     93.00 118.00   0.50    3.50    --  106.49 157.00 -69.00   50
  7  ω     95.00 168.00   0.50    3.50    --  106.49 125.00   0.00  146
  8  ω    111.00 165.00   0.50    3.50    --  106.49 125.00  90.00  108
  9  ω    114.00 139.00   0.50    3.50    --  106.49 119.00 136.00   50
 10  ω     95.00 158.00   0.50    3.50    --  106.49  45.00  30.00  126
 11  ω     95.00 177.00   0.50    3.50    --  106.49  30.00 -60.00  164
 12  ω     95.00 158.00   0.50    3.50    --  106.49  45.00-180.00  126
 13  ω     69.00 118.00   0.50    3.50    --  106.49 -30.00  30.00   98
 14  ω     74.00 104.00   0.50    3.50    --  106.49 -94.00  90.00   60
 15  ω     60.00  85.00   0.50    0.77    --   47.57-119.00  50.00   50
 16  ω     37.00 109.00   0.50    3.50    --  106.49-119.00  50.00  144
 17  ω     43.00  68.00   0.50    3.50    --  106.49 -94.00  90.00   50
 18  ω     35.00 106.00   0.50    3.50    --  106.49-100.00  51.14  142
 19  ω     66.00 108.00   0.50    3.50    --  106.49-110.00 -73.59   84
 20  ω     77.00 134.00   0.50    3.50    --  106.49-157.00-103.00  114
 21  ω     71.00  97.00   0.50    3.50    --  106.49-125.00-180.00   52
 22  ω     67.00 105.00   0.50    3.50    --  106.49 -94.00-180.00   76
 23  ω     62.00 104.00   0.50    0.77    --   47.57-157.00-103.00   84
 24  ω     38.00 105.00   0.50    3.50    --  106.49 -94.00-150.00  134
 25  ω     36.00  89.00   0.50    3.50    --  106.49 -45.00-180.00  106
 26  ω     34.00 105.00   0.50    3.50    --  106.49 -30.00-180.00  142
 27  ω     37.00 109.00   0.50    3.50    --  106.49-125.00   0.00  144
 28  ω     38.00 117.00   0.50    3.50    --  106.49 -45.00   0.00  158
 29  ω    106.00 133.00   0.50    3.50    --  106.49  30.00 150.00   54
 30  ω    140.00 178.00   0.50    3.50    --  106.49  30.00 150.00   76
 31  ω     33.00  65.00   0.50    3.50    --  106.49 -30.00  30.00   64
 32  ω    -71.00 -45.00   0.50    0.77    --  -47.57 -77.00  60.00   52
 33  ω   -114.00 -33.00   0.50    0.77    --  -47.57 -77.00  30.00  162
 34  ω    -98.00 -73.00   0.50    3.50    --  -86.25-157.00-103.00   50
 35  ω   -109.00 -84.00   0.50    0.77    --  -47.57-157.00-103.00   50
 36  ω   -142.00-117.00   0.50    3.50    --  -86.25-119.00  50.00   50
 37  ω   -108.00 -83.00   0.50    0.77    --  -47.57 -77.00  60.00   50
 38  ω   -119.00 -75.00   0.50    0.77    --  -47.57-125.00  90.00   88
 39  ω   -120.00 -73.00   0.50    3.50    --  -86.25 -45.00  60.00   94
 40  ω   -158.00 -70.00   0.50    3.50    --  -86.25 -61.00 120.00  176
 41  ω   -105.00 -37.00   0.50    0.77    --  -47.57 157.00 -69.00  136
 42  ω    -92.00 -67.00   0.50    3.50    --  -86.25 157.00 -69.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1063766000
_diffrn_orient_matrix_UB_12      -0.0312989000
_diffrn_orient_matrix_UB_13      -0.0052684000
_diffrn_orient_matrix_UB_21      0.0353658000
_diffrn_orient_matrix_UB_22      0.0335595000
_diffrn_orient_matrix_UB_23      0.0802525000
_diffrn_orient_matrix_UB_31      -0.0174673000
_diffrn_orient_matrix_UB_32      0.0930563000
_diffrn_orient_matrix_UB_33      -0.0099023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13085
_reflns_number_total             17492
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         17492
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1139P)²+2.8927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C54-Br1 \\sim C54-Br2 \\sim C27-Br8 \\sim C27-Br9 \\sim C73-Br3 \\sim C73-Br4
 with sigma of 0.01
 C63-C64 \\sim C63-C65
 with sigma of 0.01
 C1-C2 \\sim C1-C3 \\sim C1-C4 \\sim C1-C5
 with sigma of 0.01
 C23-C20 \\sim C23-C21 \\sim C23-C22
 with sigma of 0.01
3. Rigid bond restraints
 C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C68, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C68, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C68, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C68, C28A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C58, C51A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5A, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C68 \\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C68 \\sim C7A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C68 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C68 \\sim C28A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C1 \\sim C5: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C1 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C30 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5A \\sim C58: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C53) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(Br7)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(Br6)=Sof(H24A)=Sof(H24B)=FVAR(1)
 Sof(Br9)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(Br8)=Sof(H27A)=Sof(H27B)=FVAR(2)
 Sof(Br1)=Sof(H54C)=Sof(H54D)=1-FVAR(3)
 Sof(Br2)=Sof(H54A)=Sof(H54B)=FVAR(3)
 Sof(Br11)=1-FVAR(4)
 Sof(Br5)=FVAR(4)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(5)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(5)
 Sof(H73C)=Sof(H73D)=Sof(Br3)=1-FVAR(6)
 Sof(Br4)=Sof(H73A)=Sof(H73B)=FVAR(6)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(7)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(7)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(8)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=1-FVAR(9)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C51)=Sof(H51D)=Sof(H51E)=Sof(H51F)=
 FVAR(9)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(10)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(10)
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(11)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(11)
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C53A)=1-FVAR(12)
 Sof(C53)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(12)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C24(H24C,H24D), C24(H24A,H24B), C27(H27A,H27B), C27(H27C,
 H27D), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B), C54(H54C,H54D),
 C54(H54A,H54B), C61(H61A,H61B), C70(H70A,H70B), C73(H73A,H73B), C73(H73C,H73D)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C15(H15), C17(H17), C33(H33), C37(H37), C44(H44), C45(H45)
6.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C56(H56A,H56B,H56C),
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C1A(H1AA,H1AB,H1AC), C5A(H5AA,H5AB,
 H5AC), C51A(H51A,H51B,H51C), C59(H59A,H59B,H59C), C51(H51D,H51E,H51F), C7(H7A,
 H7B,H7C), C28(H28A,H28B,H28C), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,
 H7AB,H7AC), C28A(H28D,H28E,H28F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C49(H49A,H49B,H49C), C49(H49D,H49E,H49F), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C47A(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br7 Br 1.1059(12) 1.0212(5) 0.8006(6) 0.250(5) Uani 0.359(7) 1 d . . P A 2
Br5 Br 0.41786(12) -0.06325(10) 0.39848(8) 0.1396(7) Uani 0.654(3) 1 d . . P B
1
Br8 Br 1.1546(6) 0.86564(17) 0.4629(2) 0.231(2) Uani 0.730(13) 1 d D . P C 1
Br9 Br 1.2090(12) 0.8395(13) 0.4532(5) 0.242(8) Uani 0.270(13) 1 d D . P C 2
Br10 Br 0.51430(7) 0.13634(4) -0.03155(3) 0.1062(2) Uani 1 1 d . . . . .
Br1 Br 0.2475(5) 0.3619(4) 0.0896(7) 0.160(2) Uani 0.64(3) 1 d D . P D 2
Br2 Br 0.2373(3) 0.3561(5) 0.1077(4) 0.104(2) Uani 0.36(3) 1 d D . P D 1
Br4 Br 0.51208(11) -0.20054(19) 0.2661(2) 0.1549(15) Uani 0.780(8) 1 d D . P E
1
Br6 Br 1.03329(15) 0.99477(13) 0.74897(19) 0.1344(11) Uani 0.641(7) 1 d . . P A
1
Ti1 Ti 0.62438(5) 0.12217(4) 0.26396(4) 0.05258(17) Uani 1 1 d . . . . .
Ti2 Ti 0.68981(5) 0.34809(5) 0.35728(4) 0.05727(18) Uani 1 1 d . . . . .
Ti3 Ti 1.14118(5) 0.72420(5) 0.67820(4) 0.05182(16) Uani 1 1 d . . . . .
Ti4 Ti 0.38113(6) 0.09649(6) 0.14786(5) 0.0746(2) Uani 1 1 d . . . . .
Ti5 Ti 0.45131(6) 0.21519(6) 0.30338(5) 0.0714(2) Uani 1 1 d . . . . .
O00Q O 0.5442(2) -0.01903(19) 0.2284(2) 0.0770(9) Uani 1 1 d . . . . .
O1 O 0.5704(2) 0.2828(2) 0.35536(17) 0.0670(7) Uani 1 1 d . . . . .
O2 O 0.70869(18) 0.22788(16) 0.30251(14) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.6381(2) 0.38052(19) 0.27429(18) 0.0702(8) Uani 1 1 d . . . . .
O4 O 1.17081(19) 0.61565(17) 0.63872(15) 0.0583(6) Uani 1 1 d . . . . .
O5 O 1.00994(19) 0.67825(19) 0.64840(14) 0.0590(6) Uani 1 1 d . . . . .
O6 O 1.1726(2) 0.7042(2) 0.76445(15) 0.0657(7) Uani 1 1 d . . . . .
O7 O 1.1220(2) 0.7557(2) 0.58192(15) 0.0619(7) Uani 1 1 d . . . . .
O8 O 1.2376(2) 0.7016(2) 0.55519(15) 0.0638(7) Uani 1 1 d . . . . .
O9 O 1.1306(2) 0.8521(2) 0.70641(18) 0.0695(7) Uani 1 1 d . . . . .
O10 O 1.2673(2) 0.94924(19) 0.71960(18) 0.0664(7) Uani 1 1 d . . . . .
O11 O 0.7086(2) 0.45407(19) 0.41584(18) 0.0708(8) Uani 1 1 d . . . . .
O12 O 0.3809(3) 0.2507(3) 0.3498(3) 0.0986(12) Uani 1 1 d . . . . .
O13 O 0.4698(3) 0.1084(2) 0.3498(2) 0.0846(10) Uani 1 1 d . . . . .
O14 O 0.6178(2) 0.0979(2) 0.35432(17) 0.0696(7) Uani 1 1 d . . . . .
O15 O 0.6283(2) 0.1108(2) 0.16696(16) 0.0650(7) Uani 1 1 d . . . . .
O16 O 0.4200(3) 0.3031(2) 0.2387(2) 0.0811(9) Uani 1 1 d . . . . .
O17 O 0.3894(3) 0.2233(2) 0.1318(2) 0.0869(10) Uani 1 1 d . . . . .
O18 O 0.5062(2) 0.15055(17) 0.23359(15) 0.0600(6) Uani 1 1 d . . . . .
O19 O 0.3886(3) -0.0267(2) 0.1629(2) 0.0824(9) Uani 1 1 d . . . . .
O20 O 0.3292(2) 0.1214(2) 0.2169(2) 0.0865(10) Uani 1 1 d . . . . .
O21 O 0.2750(3) 0.0546(3) 0.0708(2) 0.0978(12) Uani 1 1 d . . . . .
O22 O 0.4723(3) 0.0889(2) 0.09271(17) 0.0751(8) Uani 1 1 d . . . . .
C31 C 1.1661(9) 0.6439(8) 1.0246(5) 0.167(4) Uani 1 1 d . U . . .
C66 C 1.1688(8) 0.6580(5) 0.9527(3) 0.143(4) Uani 1 1 d . . . . .
C8 C 1.0862(6) 0.6718(5) 0.9021(3) 0.118(3) Uani 1 1 d . . . . .
H8 H 1.028820 0.671314 0.911993 0.142 Uiso 1 1 calc R U . . .
C9 C 1.2490(7) 0.6576(4) 0.9372(3) 0.121(3) Uani 1 1 d . . . . .
H9 H 1.305675 0.648477 0.971751 0.145 Uiso 1 1 calc R U . . .
C10 C 1.2535(5) 0.6699(3) 0.8731(2) 0.0848(16) Uani 1 1 d . . . . .
C11 C 1.1689(4) 0.6867(3) 0.8248(2) 0.0731(12) Uani 1 1 d . . . . .
C12 C 1.0843(4) 0.6864(4) 0.8372(2) 0.0836(15) Uani 1 1 d . . . . .
C13 C 0.9948(4) 0.7033(4) 0.7840(3) 0.0815(14) Uani 1 1 d . . . . .
H13A H 1.016039 0.754787 0.765384 0.098 Uiso 1 1 calc R U . . .
H13B H 0.951903 0.720643 0.807914 0.098 Uiso 1 1 calc R U . . .
C14 C 0.9346(3) 0.6228(3) 0.7222(2) 0.0679(11) Uani 1 1 d . . . . .
C15 C 0.8673(4) 0.5548(4) 0.7299(3) 0.0829(14) Uani 1 1 d . . . . .
H15 H 0.861898 0.559008 0.774221 0.099 Uiso 1 1 calc R U . . .
C16 C 0.8083(4) 0.4816(4) 0.6757(3) 0.0833(14) Uani 1 1 d . . . . .
C17 C 0.8177(4) 0.4775(3) 0.6110(3) 0.0717(11) Uani 1 1 d . . . . .
H17 H 0.777602 0.428024 0.572786 0.086 Uiso 1 1 calc R U . . .
C18 C 0.8842(3) 0.5440(3) 0.6007(2) 0.0561(8) Uani 1 1 d . . . . .
C19 C 0.9434(3) 0.6150(3) 0.6575(2) 0.0570(8) Uani 1 1 d . . . . .
C68 C 0.7353(7) 0.4071(6) 0.6861(4) 0.127(2) Uani 1 1 d . U . . .
C24 C 1.1351(5) 1.0075(4) 0.7205(5) 0.114(2) Uani 1 1 d . . . . .
H24C H 1.073921 0.997223 0.678255 0.137 Uiso 0.359(7) 1 calc R U P A 2
H24D H 1.180822 1.063388 0.722687 0.137 Uiso 0.359(7) 1 calc R U P A 2
H24A H 1.111990 1.022456 0.673872 0.137 Uiso 0.641(7) 1 calc R U P A 1
H24B H 1.187382 1.060074 0.753582 0.137 Uiso 0.641(7) 1 calc R U P A 1
C25 C 1.1817(3) 0.9288(3) 0.7147(2) 0.0633(10) Uani 1 1 d . . . . .
C26 C 1.1658(3) 0.7356(3) 0.5420(2) 0.0637(10) Uani 1 1 d . . . . .
C27 C 1.1198(5) 0.7461(4) 0.4669(3) 0.0951(17) Uani 1 1 d D . . . .
H27A H 1.047247 0.725423 0.449484 0.114 Uiso 0.730(13) 1 calc R U P C 1
H27B H 1.142497 0.708118 0.436215 0.114 Uiso 0.730(13) 1 calc R U P C 1
H27C H 1.056125 0.762068 0.458756 0.114 Uiso 0.270(13) 1 calc R U P C 2
H27D H 1.107606 0.688709 0.433300 0.114 Uiso 0.270(13) 1 calc R U P C 2
C23 C 0.8249(4) 0.8375(3) 0.4769(3) 0.105(2) Uani 1 1 d D . . . .
C32 C 0.7972(4) 0.7341(3) 0.4592(3) 0.0758(13) Uani 1 1 d . . . . .
C33 C 0.8539(4) 0.6842(3) 0.4985(2) 0.0684(11) Uani 1 1 d . . . . .
H33 H 0.914006 0.715519 0.536473 0.082 Uiso 1 1 calc R U . . .
C34 C 0.8272(3) 0.5905(3) 0.4852(2) 0.0583(9) Uani 1 1 d . . . . .
C35 C 0.7390(3) 0.5456(3) 0.4288(2) 0.0607(9) Uani 1 1 d . . . . .
C36 C 0.6818(3) 0.5925(3) 0.3866(3) 0.0743(13) Uani 1 1 d . . . . .
C37 C 0.7115(4) 0.6857(3) 0.4027(3) 0.0806(14) Uani 1 1 d . . . . .
H37 H 0.671597 0.717750 0.374091 0.097 Uiso 1 1 calc R U . . .
C38 C 0.8918(3) 0.5393(3) 0.5305(2) 0.0588(9) Uani 1 1 d . . . . .
H38A H 0.872772 0.475356 0.505004 0.071 Uiso 1 1 calc R U . . .
H38B H 0.961200 0.564211 0.537925 0.071 Uiso 1 1 calc R U . . .
C39 C 0.5910(4) 0.5436(3) 0.3210(4) 0.097(2) Uani 1 1 d . . . . .
H39A H 0.560529 0.486409 0.329092 0.116 Uiso 1 1 calc R U . . .
H39B H 0.542622 0.581041 0.313007 0.116 Uiso 1 1 calc R U . . .
C40 C 0.6124(5) 0.5234(3) 0.2569(3) 0.099(2) Uani 1 1 d . . . . .
C41 C 0.6343(4) 0.4424(3) 0.2347(3) 0.0789(15) Uani 1 1 d . . . . .
C42 C 0.6561(4) 0.3303(3) 0.1427(3) 0.0817(16) Uani 1 1 d . . . . .
H42A H 0.656140 0.293083 0.177362 0.098 Uiso 1 1 calc R U . . .
H42B H 0.597353 0.301344 0.099065 0.098 Uiso 1 1 calc R U . . .
C43 C 0.6468(5) 0.4234(3) 0.1715(3) 0.094(2) Uani 1 1 d . . . . .
C44 C 0.6443(8) 0.4899(4) 0.1336(3) 0.152(4) Uani 1 1 d . . . . .
H44 H 0.654732 0.478566 0.091074 0.182 Uiso 1 1 calc R U . . .
C45 C 0.6111(7) 0.5875(4) 0.2155(4) 0.145(4) Uani 1 1 d . . . . .
H45 H 0.598408 0.643461 0.230371 0.174 Uiso 1 1 calc R U . . .
C46 C 0.6273(9) 0.5725(4) 0.1555(4) 0.165(5) Uani 1 1 d . . . . .
C53 C 0.5821(17) 0.6411(12) 0.1196(11) 0.064(8) Uani 0.26(4) 1 d . U P F 1
C54 C 0.3804(4) 0.3758(4) 0.1457(4) 0.107(2) Uani 1 1 d D . . . .
H54C H 0.420288 0.387006 0.117320 0.128 Uiso 0.64(3) 1 calc R U P D 2
H54D H 0.402066 0.429103 0.185178 0.128 Uiso 0.64(3) 1 calc R U P D 2
H54A H 0.406049 0.380063 0.108233 0.128 Uiso 0.36(3) 1 calc R U P D 1
H54B H 0.412023 0.431751 0.183192 0.128 Uiso 0.36(3) 1 calc R U P D 1
C55 C 0.3994(4) 0.2941(4) 0.1751(4) 0.0860(16) Uani 1 1 d . . . . .
C58 C 0.3707(10) 0.3023(10) 0.4069(7) 0.172(4) Uani 1 1 d . U . . .
C60 C 0.5466(5) 0.0805(4) 0.3710(3) 0.0851(15) Uani 1 1 d . . . . .
C61 C 0.5499(7) 0.0151(7) 0.4169(6) 0.144(3) Uani 1 1 d . U . . .
H61A H 0.579706 0.048837 0.466637 0.173 Uiso 1 1 calc R U . B 1
H61B H 0.593171 -0.023896 0.409940 0.173 Uiso 1 1 calc R U . B 1
C62 C 0.1717(7) 0.1488(8) 0.1912(9) 0.207(7) Uani 1 1 d . . . . .
H62A H 0.195722 0.205511 0.226949 0.311 Uiso 1 1 calc R U . . .
H62B H 0.102983 0.122131 0.182698 0.311 Uiso 1 1 calc R U . . .
H62C H 0.175891 0.160617 0.147384 0.311 Uiso 1 1 calc R U . . .
C63 C 0.2304(5) 0.0881(6) 0.2153(6) 0.135(3) Uani 1 1 d D . . . .
C64 C 0.194(2) -0.0078(13) 0.192(3) 0.19(2) Uani 0.38(3) 1 d D . P G 2
H64A H 0.231694 -0.032003 0.166524 0.292 Uiso 0.38(3) 1 calc R U P G 2
H64B H 0.124354 -0.022674 0.160465 0.292 Uiso 0.38(3) 1 calc R U P G 2
H64C H 0.201295 -0.034397 0.232607 0.292 Uiso 0.38(3) 1 calc R U P G 2
C65 C 0.2292(12) 0.0329(19) 0.2648(16) 0.182(15) Uani 0.62(3) 1 d D . P G 1
H65A H 0.252466 -0.020416 0.253229 0.273 Uiso 0.62(3) 1 calc R U P G 1
H65B H 0.161840 0.013941 0.262320 0.273 Uiso 0.62(3) 1 calc R U P G 1
H65C H 0.272381 0.067504 0.312413 0.273 Uiso 0.62(3) 1 calc R U P G 1
C1 C 0.2105(8) 0.0350(6) -0.0009(6) 0.185(5) Uani 1 1 d D U . . .
C70 C 0.6006(4) 0.1056(3) 0.0497(3) 0.0788(13) Uani 1 1 d . . . . .
H70A H 0.612089 0.046135 0.034928 0.095 Uiso 1 1 calc R U . . .
H70B H 0.664847 0.150448 0.068991 0.095 Uiso 1 1 calc R U . . .
C71 C 0.5618(4) 0.1019(3) 0.1075(2) 0.0653(10) Uani 1 1 d . . . . .
C72 C 0.4563(4) -0.0567(3) 0.2005(3) 0.0742(12) Uani 1 1 d . . . . .
C73 C 0.4203(5) -0.1492(4) 0.2100(4) 0.118(3) Uani 1 1 d D . . . .
H73A H 0.387561 -0.190496 0.162773 0.142 Uiso 0.780(8) 1 calc R U P E 1
H73B H 0.369447 -0.146202 0.229731 0.142 Uiso 0.780(8) 1 calc R U P E 1
H73C H 0.426344 -0.195080 0.174173 0.142 Uiso 0.220(8) 1 calc R U P E 2
H73D H 0.349828 -0.159116 0.202288 0.142 Uiso 0.220(8) 1 calc R U P E 2
Br11 Br 0.4147(4) -0.1341(2) 0.47544(18) 0.194(2) Uani 0.346(3) 1 d . . P B 2
Br3 Br 0.4950(7) -0.1647(4) 0.3041(3) 0.134(3) Uani 0.220(8) 1 d D . P E 2
C3 C 0.1594(13) -0.0590(9) -0.0254(10) 0.198(10) Uani 0.691(15) 1 d D . P H 1
H3A H 0.207324 -0.095928 -0.014679 0.297 Uiso 0.691(15) 1 calc R U P H 1
H3B H 0.122028 -0.072582 -0.076318 0.297 Uiso 0.691(15) 1 calc R U P H 1
H3C H 0.114194 -0.072331 -0.001761 0.297 Uiso 0.691(15) 1 calc R U P H 1
C4 C 0.1588(17) 0.1034(13) -0.0181(11) 0.221(9) Uani 0.691(15) 1 d D U P H 1
H4A H 0.124567 0.114065 0.013506 0.332 Uiso 0.691(15) 1 calc R U P H 1
H4B H 0.110672 0.083633 -0.066882 0.332 Uiso 0.691(15) 1 calc R U P H 1
H4C H 0.205776 0.159283 -0.012862 0.332 Uiso 0.691(15) 1 calc R U P H 1
C2 C 0.1136(15) 0.004(4) -0.002(2) 0.214(11) Uani 0.309(15) 1 d D U P H 2
H2A H 0.099034 -0.061414 -0.006912 0.321 Uiso 0.309(15) 1 calc R U P H 2
H2B H 0.065166 0.018397 -0.042258 0.321 Uiso 0.309(15) 1 calc R U P H 2
H2C H 0.110394 0.033583 0.041578 0.321 Uiso 0.309(15) 1 calc R U P H 2
C5 C 0.240(2) 0.100(2) -0.0364(16) 0.185(5) Uani 0.309(15) 1 d D U P H 2
H5A H 0.266084 0.159577 -0.004365 0.277 Uiso 0.309(15) 1 calc R U P H 2
H5B H 0.183071 0.100719 -0.077655 0.277 Uiso 0.309(15) 1 calc R U P H 2
H5C H 0.291146 0.083370 -0.051391 0.277 Uiso 0.309(15) 1 calc R U P H 2
C56 C 1.1308(13) 0.5531(13) 1.0182(8) 0.264(9) Uani 1 1 d . . . I 1
H56A H 1.087328 0.524701 0.969113 0.396 Uiso 1 1 calc R U . I 1
H56B H 1.093930 0.545349 1.048361 0.396 Uiso 1 1 calc R U . I 1
H56C H 1.186209 0.524801 1.032504 0.396 Uiso 1 1 calc R U . I 1
C30 C 1.1928(13) 0.7276(11) 1.0726(6) 0.230(6) Uani 1 1 d . U . J 1
H30A H 1.260120 0.758923 1.081148 0.345 Uiso 1 1 calc R U . J 1
H30B H 1.189358 0.717561 1.117064 0.345 Uiso 1 1 calc R U . J 1
H30C H 1.147470 0.764290 1.053084 0.345 Uiso 1 1 calc R U . J 1
C29 C 1.2842(12) 0.6230(11) 1.0725(6) 0.129(6) Uani 0.583(15) 1 d . . P I 1
H29A H 1.296718 0.575180 1.042761 0.193 Uiso 0.583(15) 1 calc R U P I 1
H29B H 1.283537 0.604369 1.115172 0.193 Uiso 0.583(15) 1 calc R U P I 1
H29C H 1.336205 0.678201 1.085399 0.193 Uiso 0.583(15) 1 calc R U P I 1
C1A C 1.0486(13) 0.6607(16) 1.0265(8) 0.120(7) Uani 0.417(15) 1 d . . P I 2
H1AA H 1.044591 0.722346 1.023072 0.180 Uiso 0.417(15) 1 calc R U P I 2
H1AB H 1.044434 0.650597 1.070759 0.180 Uiso 0.417(15) 1 calc R U P I 2
H1AC H 0.994098 0.617962 0.986846 0.180 Uiso 0.417(15) 1 calc R U P I 2
C5A C 0.345(2) 0.383(2) 0.3941(17) 0.174(4) Uani 0.419(16) 1 d . U P K 2
H5AA H 0.404100 0.429767 0.404406 0.260 Uiso 0.419(16) 1 calc R U P K 2
H5AB H 0.310811 0.401908 0.424328 0.260 Uiso 0.419(16) 1 calc R U P K 2
H5AC H 0.300641 0.373030 0.344655 0.260 Uiso 0.419(16) 1 calc R U P K 2
C51A C 0.440(2) 0.286(3) 0.4727(17) 0.192(11) Uani 0.419(16) 1 d . U P K 2
H51A H 0.465262 0.340898 0.509955 0.288 Uiso 0.419(16) 1 calc R U P K 2
H51B H 0.494647 0.266957 0.464123 0.288 Uiso 0.419(16) 1 calc R U P K 2
H51C H 0.404797 0.237810 0.487371 0.288 Uiso 0.419(16) 1 calc R U P K 2
C59 C 0.2813(17) 0.307(2) 0.3978(13) 0.197(10) Uani 0.581(16) 1 d . U P K 1
H59A H 0.281452 0.342712 0.440913 0.295 Uiso 0.581(16) 1 calc R U P K 1
H59B H 0.239437 0.246374 0.386856 0.295 Uiso 0.581(16) 1 calc R U P K 1
H59C H 0.255598 0.336094 0.358829 0.295 Uiso 0.581(16) 1 calc R U P K 1
C51 C 0.447(2) 0.382(2) 0.4426(16) 0.215(10) Uani 0.581(16) 1 d . U P K 1
H51D H 0.426239 0.422951 0.472101 0.322 Uiso 0.581(16) 1 calc R U P K 1
H51E H 0.461819 0.412554 0.408059 0.322 Uiso 0.581(16) 1 calc R U P K 1
H51F H 0.506665 0.367025 0.472265 0.322 Uiso 0.581(16) 1 calc R U P K 1
C7 C 0.7947(12) 0.3485(11) 0.7294(11) 0.174(7) Uani 0.688(11) 1 d . U P L 1
H7A H 0.749685 0.301409 0.737461 0.261 Uiso 0.688(11) 1 calc R U P L 1
H7B H 0.842541 0.386354 0.774670 0.261 Uiso 0.688(11) 1 calc R U P L 1
H7C H 0.829534 0.320529 0.703357 0.261 Uiso 0.688(11) 1 calc R U P L 1
C28 C 0.6851(10) 0.4478(11) 0.7331(9) 0.137(5) Uani 0.688(11) 1 d . . P L 1
H28A H 0.643736 0.398997 0.742475 0.205 Uiso 0.688(11) 1 calc R U P L 1
H28B H 0.644316 0.485192 0.708806 0.205 Uiso 0.688(11) 1 calc R U P L 1
H28C H 0.735787 0.484846 0.777701 0.205 Uiso 0.688(11) 1 calc R U P L 1
C6 C 0.6551(11) 0.3520(10) 0.6211(7) 0.132(2) Uani 0.688(11) 1 d . U P L 1
H6A H 0.681424 0.312321 0.595202 0.197 Uiso 0.688(11) 1 calc R U P L 1
H6B H 0.625026 0.391344 0.591945 0.197 Uiso 0.688(11) 1 calc R U P L 1
H6C H 0.605245 0.315479 0.632922 0.197 Uiso 0.688(11) 1 calc R U P L 1
C6A C 0.624(2) 0.413(3) 0.6282(19) 0.142(7) Uani 0.312(11) 1 d . U P L 2
H6AA H 0.605824 0.466571 0.646977 0.213 Uiso 0.312(11) 1 calc R U P L 2
H6AB H 0.573578 0.359101 0.621328 0.213 Uiso 0.312(11) 1 calc R U P L 2
H6AC H 0.628195 0.417964 0.582984 0.213 Uiso 0.312(11) 1 calc R U P L 2
C7A C 0.744(2) 0.3209(18) 0.6567(15) 0.127(3) Uani 0.312(11) 1 d . U P L 2
H7AA H 0.715361 0.309444 0.605290 0.191 Uiso 0.312(11) 1 calc R U P L 2
H7AB H 0.708646 0.274100 0.672056 0.191 Uiso 0.312(11) 1 calc R U P L 2
H7AC H 0.813553 0.319946 0.672789 0.191 Uiso 0.312(11) 1 calc R U P L 2
C28A C 0.736(3) 0.426(2) 0.7544(17) 0.127(2) Uani 0.312(11) 1 d . U P L 2
H28D H 0.678359 0.386197 0.755705 0.190 Uiso 0.312(11) 1 calc R U P L 2
H28E H 0.733912 0.488841 0.767255 0.190 Uiso 0.312(11) 1 calc R U P L 2
H28F H 0.796140 0.415868 0.787724 0.190 Uiso 0.312(11) 1 calc R U P L 2
C20 C 0.9130(8) 0.8757(5) 0.5420(5) 0.170(5) Uani 1 1 d D U . . .
H20A H 0.904635 0.849246 0.579926 0.256 Uiso 1 1 calc R U . . .
H20B H 0.922465 0.941137 0.554909 0.256 Uiso 1 1 calc R U . . .
H20C H 0.970720 0.862273 0.534578 0.256 Uiso 1 1 calc R U . . .
C21 C 0.8354(11) 0.8691(6) 0.4164(5) 0.196(6) Uani 1 1 d D U . . .
H21A H 0.901141 0.868512 0.417224 0.294 Uiso 1 1 calc R U . . .
H21B H 0.826626 0.930561 0.418988 0.294 Uiso 1 1 calc R U . . .
H21C H 0.785446 0.829263 0.372757 0.294 Uiso 1 1 calc R U . . .
C22 C 0.7418(8) 0.8718(6) 0.4838(8) 0.200(6) Uani 1 1 d D U . . .
H22A H 0.683118 0.846945 0.440260 0.301 Uiso 1 1 calc R U . . .
H22B H 0.758702 0.937705 0.492536 0.301 Uiso 1 1 calc R U . . .
H22C H 0.728524 0.853601 0.523183 0.301 Uiso 1 1 calc R U . . .
C49 C 0.6712(12) 0.7372(5) 0.1557(6) 0.200(6) Uani 1 1 d . . . . .
H49A H 0.672546 0.764222 0.201704 0.299 Uiso 0.26(4) 1 calc R U P F 1
H49B H 0.658144 0.779322 0.124849 0.299 Uiso 0.26(4) 1 calc R U P F 1
H49C H 0.735027 0.724138 0.161496 0.299 Uiso 0.26(4) 1 calc R U P F 1
H49D H 0.616187 0.738576 0.170580 0.299 Uiso 0.74(4) 1 calc R U P F 2
H49E H 0.677739 0.784792 0.130368 0.299 Uiso 0.74(4) 1 calc R U P F 2
H49F H 0.732208 0.747030 0.197128 0.299 Uiso 0.74(4) 1 calc R U P F 2
C47 C 0.604(2) 0.6217(9) 0.0468(7) 0.212(17) Uani 0.67(2) 1 d . . P F 1
H47A H 0.669515 0.610292 0.058203 0.319 Uiso 0.67(2) 1 calc R U P F 1
H47B H 0.600825 0.674271 0.026012 0.319 Uiso 0.67(2) 1 calc R U P F 1
H47C H 0.554274 0.568934 0.013152 0.319 Uiso 0.67(2) 1 calc R U P F 1
C48 C 0.4912(15) 0.6421(10) 0.0871(10) 0.273(9) Uani 1 1 d . U . . .
H48A H 0.453421 0.581612 0.058900 0.410 Uiso 1 1 calc R U . F 1
H48B H 0.487662 0.684354 0.056301 0.410 Uiso 1 1 calc R U . F 1
H48C H 0.463721 0.661196 0.121611 0.410 Uiso 1 1 calc R U . F 1
C47A C 0.737(3) 0.638(2) 0.0766(19) 0.144(12) Uani 0.33(2) 1 d . U P F 2
H47D H 0.801716 0.651808 0.115336 0.216 Uiso 0.33(2) 1 calc R U P F 2
H47E H 0.737948 0.679745 0.045840 0.216 Uiso 0.33(2) 1 calc R U P F 2
H47F H 0.722081 0.576022 0.049454 0.216 Uiso 0.33(2) 1 calc R U P F 2
C53A C 0.652(3) 0.6480(7) 0.1085(6) 0.165(14) Uani 0.74(4) 1 d . . P F 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
Br7 C24 1.862(10) . ?
Br5 C61 2.004(9) . ?
Br8 C27 1.858(6) . ?
Br9 C27 1.918(7) . ?
Br10 C70 1.921(5) . ?
Br1 C54 1.874(6) . ?
Br2 C54 1.954(6) . ?
Br4 C73 1.849(5) . ?
Br6 C24 1.811(7) . ?
Ti1 O00Q 2.178(3) . ?
Ti1 O2 1.758(3) . ?
Ti1 O10 2.078(3) 2_766 ?
Ti1 O14 2.010(3) . ?
Ti1 O15 2.027(3) . ?
Ti1 O18 1.814(3) . ?
Ti2 Ti3 3.2023(10) 2_766 ?
Ti2 O1 1.877(3) . ?
Ti2 O2 2.150(3) . ?
Ti2 O3 1.818(3) . ?
Ti2 O4 2.032(3) 2_766 ?
Ti2 O8 2.105(3) 2_766 ?
Ti2 O11 1.805(3) . ?
Ti3 O2 2.111(3) 2_766 ?
Ti3 O4 1.950(3) . ?
Ti3 O5 1.809(3) . ?
Ti3 O6 1.783(3) . ?
Ti3 O7 2.073(3) . ?
Ti3 O9 2.030(3) . ?
Ti4 Ti5 3.1849(14) . ?
Ti4 O17 2.033(4) . ?
Ti4 O18 2.013(3) . ?
Ti4 O19 1.997(3) . ?
Ti4 O20 1.884(4) . ?
Ti4 O21 1.748(4) . ?
Ti4 O22 2.079(4) . ?
Ti5 O1 1.760(3) . ?
Ti5 O12 1.764(4) . ?
Ti5 O13 2.052(4) . ?
Ti5 O16 2.057(4) . ?
Ti5 O18 2.118(3) . ?
Ti5 O20 2.161(4) . ?
O00Q C72 1.226(6) . ?
O3 C41 1.353(5) . ?
O5 C19 1.356(5) . ?
O6 C11 1.345(5) . ?
O7 C26 1.263(5) . ?
O8 C26 1.241(5) . ?
O9 C25 1.247(5) . ?
O10 C25 1.228(5) . ?
O11 C35 1.365(5) . ?
O12 C58 1.401(12) . ?
O13 C60 1.256(7) . ?
O14 C60 1.232(6) . ?
O15 C71 1.257(5) . ?
O16 C55 1.232(8) . ?
O17 C55 1.261(7) . ?
O19 C72 1.253(6) . ?
O20 C63 1.466(7) . ?
O21 C1 1.417(11) . ?
O22 C71 1.235(6) . ?
C31 C66 1.562(10) . ?
C31 C56 1.383(19) . ?
C31 C30 1.410(17) . ?
C31 C29 1.81(2) . ?
C31 C1A 1.83(2) . ?
C66 C8 1.389(14) . ?
C66 C9 1.349(14) . ?
C8 H8 0.9500 . ?
C8 C12 1.397(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(8) . ?
C10 C11 1.409(8) . ?
C10 C42 1.501(9) 2_766 ?
C11 C12 1.378(8) . ?
C12 C13 1.503(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(6) . ?
C14 C15 1.394(7) . ?
C14 C19 1.392(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 C17 1.399(7) . ?
C16 C68 1.542(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(6) . ?
C18 C19 1.388(6) . ?
C18 C38 1.502(6) . ?
C68 C7 1.548(18) . ?
C68 C28 1.555(16) . ?
C68 C6 1.468(15) . ?
C68 C6A 1.71(4) . ?
C68 C7A 1.43(3) . ?
C68 C28A 1.41(3) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(7) . ?
C26 C27 1.521(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C23 C32 1.536(7) . ?
C23 C20 1.470(7) . ?
C23 C21 1.468(8) . ?
C23 C22 1.477(8) . ?
C32 C33 1.385(6) . ?
C32 C37 1.390(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(6) . ?
C34 C35 1.396(6) . ?
C34 C38 1.520(5) . ?
C35 C36 1.384(6) . ?
C36 C37 1.386(7) . ?
C36 C39 1.521(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.483(10) . ?
C40 C41 1.404(7) . ?
C40 C45 1.410(10) . ?
C41 C43 1.391(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(7) . ?
C43 C44 1.390(8) . ?
C44 H44 0.9500 . ?
C44 C46 1.389(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.350(14) . ?
C46 C53 1.512(16) . ?
C46 C53A 1.710(19) . ?
C53 C49 1.68(2) . ?
C53 C47 1.66(3) . ?
C53 C48 1.29(3) . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.515(8) . ?
C58 C5A 1.41(3) . ?
C58 C51A 1.49(3) . ?
C58 C59 1.30(2) . ?
C58 C51 1.43(3) . ?
C60 C61 1.491(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.425(13) . ?
C63 C64 1.434(17) . ?
C63 C65 1.440(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1 C3 1.442(12) . ?
C1 C4 1.434(12) . ?
C1 C2 1.436(13) . ?
C1 C5 1.432(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.515(7) . ?
C72 C73 1.509(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 Br3 1.964(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C49 C53A 1.489(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C47A C53A 1.65(5) . ?

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 O00Q 168.53(12) . . ?
O2 Ti1 O10 94.27(12) . 2_766 ?
O2 Ti1 O14 95.57(13) . . ?
O2 Ti1 O15 96.72(13) . . ?
O2 Ti1 O18 103.20(12) . . ?
O10 Ti1 O00Q 75.07(12) 2_766 . ?
O14 Ti1 O00Q 79.78(14) . . ?
O14 Ti1 O10 86.39(13) . 2_766 ?
O14 Ti1 O15 164.64(13) . . ?
O15 Ti1 O00Q 86.42(14) . . ?
O15 Ti1 O10 83.55(13) . 2_766 ?
O18 Ti1 O00Q 87.70(12) . . ?
O18 Ti1 O10 162.26(13) . 2_766 ?
O18 Ti1 O14 94.80(13) . . ?
O18 Ti1 O15 91.32(13) . . ?
O1 Ti2 Ti3 129.31(9) . 2_766 ?
O1 Ti2 O2 90.07(12) . . ?
O1 Ti2 O4 163.51(12) . 2_766 ?
O1 Ti2 O8 87.77(13) . 2_766 ?
O2 Ti2 Ti3 40.80(7) . 2_766 ?
O3 Ti2 Ti3 95.01(11) . 2_766 ?
O3 Ti2 O1 96.68(14) . . ?
O3 Ti2 O2 89.86(13) . . ?
O3 Ti2 O4 92.32(13) . 2_766 ?
O3 Ti2 O8 170.17(14) . 2_766 ?
O4 Ti2 Ti3 35.60(8) 2_766 2_766 ?
O4 Ti2 O2 76.12(11) 2_766 . ?
O4 Ti2 O8 81.35(12) 2_766 2_766 ?
O8 Ti2 Ti3 75.47(8) 2_766 2_766 ?
O8 Ti2 O2 81.35(11) 2_766 . ?
O11 Ti2 Ti3 125.09(10) . 2_766 ?
O11 Ti2 O1 101.65(15) . . ?
O11 Ti2 O2 164.79(12) . . ?
O11 Ti2 O3 98.25(15) . . ?
O11 Ti2 O4 90.65(13) . 2_766 ?
O11 Ti2 O8 89.37(14) . 2_766 ?
O2 Ti3 Ti2 41.73(7) 2_766 2_766 ?
O4 Ti3 Ti2 37.34(8) . 2_766 ?
O4 Ti3 O2 78.79(11) . 2_766 ?
O4 Ti3 O7 84.81(12) . . ?
O4 Ti3 O9 165.29(13) . . ?
O5 Ti3 Ti2 132.64(10) . 2_766 ?
O5 Ti3 O2 171.67(12) . 2_766 ?
O5 Ti3 O4 96.53(12) . . ?
O5 Ti3 O7 90.36(12) . . ?
O5 Ti3 O9 92.92(13) . . ?
O6 Ti3 Ti2 97.85(11) . 2_766 ?
O6 Ti3 O2 90.94(13) . 2_766 ?
O6 Ti3 O4 95.26(14) . . ?
O6 Ti3 O5 96.37(14) . . ?
O6 Ti3 O7 173.21(14) . . ?
O6 Ti3 O9 94.86(15) . . ?
O7 Ti3 Ti2 78.08(8) . 2_766 ?
O7 Ti3 O2 82.40(11) . 2_766 ?
O9 Ti3 Ti2 130.27(9) . 2_766 ?
O9 Ti3 O2 90.41(11) . 2_766 ?
O9 Ti3 O7 83.88(13) . . ?
O17 Ti4 Ti5 77.80(12) . . ?
O17 Ti4 O22 84.47(16) . . ?
O18 Ti4 Ti5 40.78(8) . . ?
O18 Ti4 O17 86.17(13) . . ?
O18 Ti4 O22 85.72(13) . . ?
O19 Ti4 Ti5 103.24(12) . . ?
O19 Ti4 O17 173.20(17) . . ?
O19 Ti4 O18 90.33(13) . . ?
O19 Ti4 O22 89.45(15) . . ?
O20 Ti4 Ti5 41.25(11) . . ?
O20 Ti4 O17 91.87(18) . . ?
O20 Ti4 O18 79.56(14) . . ?
O20 Ti4 O19 93.23(18) . . ?
O20 Ti4 O22 165.04(15) . . ?
O21 Ti4 Ti5 140.22(16) . . ?
O21 Ti4 O17 90.77(17) . . ?
O21 Ti4 O18 176.38(19) . . ?
O21 Ti4 O19 92.51(17) . . ?
O21 Ti4 O20 102.5(2) . . ?
O21 Ti4 O22 92.06(19) . . ?
O22 Ti4 Ti5 123.87(10) . . ?
O1 Ti5 Ti4 126.12(11) . . ?
O1 Ti5 O12 102.64(19) . . ?
O1 Ti5 O13 95.09(15) . . ?
O1 Ti5 O16 93.07(15) . . ?
O1 Ti5 O18 90.13(13) . . ?
O1 Ti5 O20 161.14(16) . . ?
O12 Ti5 Ti4 129.76(16) . . ?
O12 Ti5 O13 92.64(19) . . ?
O12 Ti5 O16 93.16(19) . . ?
O12 Ti5 O18 167.15(17) . . ?
O12 Ti5 O20 96.00(18) . . ?
O13 Ti5 Ti4 94.16(12) . . ?
O13 Ti5 O16 168.71(17) . . ?
O13 Ti5 O18 84.67(13) . . ?
O13 Ti5 O20 86.75(16) . . ?
O16 Ti5 Ti4 74.70(11) . . ?
O16 Ti5 O18 87.53(14) . . ?
O16 Ti5 O20 83.02(15) . . ?
O18 Ti5 Ti4 38.36(8) . . ?
O18 Ti5 O20 71.33(13) . . ?
O20 Ti5 Ti4 35.08(11) . . ?
C72 O00Q Ti1 132.8(3) . . ?
Ti5 O1 Ti2 146.9(2) . . ?
Ti1 O2 Ti2 128.42(14) . . ?
Ti1 O2 Ti3 133.77(14) . 2_766 ?
Ti3 O2 Ti2 97.46(10) 2_766 . ?
C41 O3 Ti2 150.7(3) . . ?
Ti3 O4 Ti2 107.05(12) . 2_766 ?
C19 O5 Ti3 141.5(3) . . ?
C11 O6 Ti3 163.8(3) . . ?
C26 O7 Ti3 127.8(3) . . ?
C26 O8 Ti2 130.6(3) . 2_766 ?
C25 O9 Ti3 135.3(3) . . ?
C25 O10 Ti1 132.0(3) . 2_766 ?
C35 O11 Ti2 145.7(3) . . ?
C58 O12 Ti5 152.6(6) . . ?
C60 O13 Ti5 127.1(3) . . ?
C60 O14 Ti1 130.4(4) . . ?
C71 O15 Ti1 131.6(3) . . ?
C55 O16 Ti5 131.8(3) . . ?
C55 O17 Ti4 127.5(4) . . ?
Ti1 O18 Ti4 132.57(16) . . ?
Ti1 O18 Ti5 122.50(15) . . ?
Ti4 O18 Ti5 100.86(12) . . ?
C72 O19 Ti4 132.7(3) . . ?
Ti4 O20 Ti5 103.67(15) . . ?
C63 O20 Ti4 130.3(5) . . ?
C63 O20 Ti5 126.1(5) . . ?
C1 O21 Ti4 160.9(7) . . ?
C71 O22 Ti4 136.5(3) . . ?
C66 C31 C29 105.4(10) . . ?
C66 C31 C1A 107.9(10) . . ?
C56 C31 C66 108.6(10) . . ?
C56 C31 C30 140.6(11) . . ?
C56 C31 C29 83.8(12) . . ?
C30 C31 C66 110.6(9) . . ?
C30 C31 C29 89.9(10) . . ?
C8 C66 C31 119.6(10) . . ?
C9 C66 C31 122.5(10) . . ?
C9 C66 C8 117.9(6) . . ?
C66 C8 H8 118.8 . . ?
C66 C8 C12 122.5(8) . . ?
C12 C8 H8 118.8 . . ?
C66 C9 H9 118.1 . . ?
C66 C9 C10 123.8(7) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 115.8(7) . . ?
C9 C10 C42 122.9(6) . 2_766 ?
C11 C10 C42 121.3(4) . 2_766 ?
O6 C11 C10 117.6(5) . . ?
O6 C11 C12 119.6(5) . . ?
C12 C11 C10 122.8(5) . . ?
C8 C12 C13 121.5(6) . . ?
C11 C12 C8 117.1(6) . . ?
C11 C12 C13 121.4(4) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.3(5) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C15 C14 C13 119.5(4) . . ?
C19 C14 C13 122.3(4) . . ?
C19 C14 C15 118.2(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 C68 121.3(5) . . ?
C17 C16 C68 121.4(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C38 121.3(4) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C38 120.6(4) . . ?
O5 C19 C14 120.1(4) . . ?
O5 C19 C18 118.4(4) . . ?
C18 C19 C14 121.6(4) . . ?
C16 C68 C7 108.2(8) . . ?
C16 C68 C28 111.0(7) . . ?
C16 C68 C6A 102.7(12) . . ?
C7 C68 C28 104.2(11) . . ?
C6 C68 C16 115.1(7) . . ?
C6 C68 C7 111.6(11) . . ?
C6 C68 C28 106.2(10) . . ?
C7A C68 C16 109.4(10) . . ?
C7A C68 C6A 102.6(18) . . ?
C28A C68 C16 111.8(12) . . ?
C28A C68 C6A 108(2) . . ?
C28A C68 C7A 120(2) . . ?
Br7 C24 H24C 109.5 . . ?
Br7 C24 H24D 109.5 . . ?
Br6 C24 H24A 107.7 . . ?
Br6 C24 H24B 107.7 . . ?
H24C C24 H24D 108.1 . . ?
H24A C24 H24B 107.1 . . ?
C25 C24 Br7 110.8(6) . . ?
C25 C24 Br6 118.3(5) . . ?
C25 C24 H24C 109.5 . . ?
C25 C24 H24D 109.5 . . ?
C25 C24 H24A 107.7 . . ?
C25 C24 H24B 107.7 . . ?
O9 C25 C24 117.5(4) . . ?
O10 C25 O9 127.6(4) . . ?
O10 C25 C24 114.9(4) . . ?
O7 C26 C27 116.4(4) . . ?
O8 C26 O7 127.6(4) . . ?
O8 C26 C27 115.8(4) . . ?
Br8 C27 H27A 109.5 . . ?
Br8 C27 H27B 109.5 . . ?
Br9 C27 H27C 110.0 . . ?
Br9 C27 H27D 110.0 . . ?
C26 C27 Br8 110.5(4) . . ?
C26 C27 Br9 108.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 110.0 . . ?
C26 C27 H27D 110.0 . . ?
H27A C27 H27B 108.1 . . ?
H27C C27 H27D 108.4 . . ?
C20 C23 C32 112.2(5) . . ?
C20 C23 C22 109.3(8) . . ?
C21 C23 C32 109.3(6) . . ?
C21 C23 C20 112.4(8) . . ?
C21 C23 C22 103.2(9) . . ?
C22 C23 C32 110.0(6) . . ?
C33 C32 C23 122.7(4) . . ?
C33 C32 C37 116.6(4) . . ?
C37 C32 C23 120.7(4) . . ?
C32 C33 H33 118.3 . . ?
C32 C33 C34 123.3(4) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 117.6(4) . . ?
C33 C34 C38 121.1(4) . . ?
C35 C34 C38 121.3(4) . . ?
O11 C35 C34 119.2(4) . . ?
O11 C35 C36 119.8(4) . . ?
C36 C35 C34 121.0(4) . . ?
C35 C36 C37 118.9(4) . . ?
C35 C36 C39 121.3(4) . . ?
C37 C36 C39 119.7(4) . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.6(4) . . ?
C36 C37 H37 118.7 . . ?
C18 C38 C34 113.1(3) . . ?
C18 C38 H38A 109.0 . . ?
C18 C38 H38B 109.0 . . ?
C34 C38 H38A 109.0 . . ?
C34 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C36 C39 H39A 108.9 . . ?
C36 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C36 113.5(5) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C41 C40 C39 123.0(5) . . ?
C41 C40 C45 117.4(7) . . ?
C45 C40 C39 119.5(6) . . ?
O3 C41 C40 118.6(6) . . ?
O3 C41 C43 120.1(4) . . ?
C43 C41 C40 121.2(5) . . ?
C10 C42 H42A 108.6 2_766 . ?
C10 C42 H42B 108.6 2_766 . ?
C10 C42 C43 114.8(5) 2_766 . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C43 C42 120.8(4) . . ?
C44 C43 C41 117.8(6) . . ?
C44 C43 C42 121.2(6) . . ?
C43 C44 H44 118.7 . . ?
C46 C44 C43 122.5(8) . . ?
C46 C44 H44 118.7 . . ?
C40 C45 H45 118.7 . . ?
C46 C45 C40 122.6(6) . . ?
C46 C45 H45 118.7 . . ?
C44 C46 C53 135.6(11) . . ?
C44 C46 C53A 111.8(11) . . ?
C45 C46 C44 118.3(6) . . ?
C45 C46 C53 101.1(13) . . ?
C45 C46 C53A 128.8(8) . . ?
C46 C53 C49 104.2(11) . . ?
C46 C53 C47 100.0(16) . . ?
C47 C53 C49 93.4(17) . . ?
C48 C53 C46 131.3(19) . . ?
C48 C53 C49 121.1(14) . . ?
C48 C53 C47 94.5(17) . . ?
Br1 C54 H54C 109.0 . . ?
Br1 C54 H54D 109.0 . . ?
Br2 C54 H54A 110.8 . . ?
Br2 C54 H54B 110.8 . . ?
H54C C54 H54D 107.8 . . ?
H54A C54 H54B 108.9 . . ?
C55 C54 Br1 112.8(5) . . ?
C55 C54 Br2 104.7(5) . . ?
C55 C54 H54C 109.0 . . ?
C55 C54 H54D 109.0 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
O16 C55 O17 126.7(5) . . ?
O16 C55 C54 116.3(6) . . ?
O17 C55 C54 116.9(6) . . ?
O12 C58 C5A 113.5(17) . . ?
O12 C58 C51A 107.8(15) . . ?
O12 C58 C51 114.4(15) . . ?
C5A C58 C51A 129(2) . . ?
C59 C58 O12 115.6(15) . . ?
C59 C58 C51 117.4(19) . . ?
O13 C60 C61 117.3(5) . . ?
O14 C60 O13 126.2(5) . . ?
O14 C60 C61 116.3(6) . . ?
Br5 C61 H61A 108.7 . . ?
Br5 C61 H61B 108.7 . . ?
C60 C61 Br5 114.0(6) . . ?
C60 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C62 C63 O20 109.2(8) . . ?
C62 C63 C64 123(2) . . ?
C62 C63 C65 130.5(12) . . ?
C64 C63 O20 113.9(13) . . ?
C65 C63 O20 113.0(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O21 C1 C3 110.9(10) . . ?
O21 C1 C4 113.1(11) . . ?
O21 C1 C2 105.6(18) . . ?
O21 C1 C5 111.5(14) . . ?
C4 C1 C3 120.7(13) . . ?
C5 C1 C2 127(2) . . ?
Br10 C70 H70A 108.7 . . ?
Br10 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 Br10 114.1(4) . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
O15 C71 C70 113.2(4) . . ?
O22 C71 O15 127.2(4) . . ?
O22 C71 C70 119.6(4) . . ?
O00Q C72 O19 127.0(4) . . ?
O00Q C72 C73 119.7(5) . . ?
O19 C72 C73 113.2(4) . . ?
Br4 C73 H73A 107.8 . . ?
Br4 C73 H73B 107.8 . . ?
C72 C73 Br4 117.9(4) . . ?
C72 C73 H73A 107.8 . . ?
C72 C73 H73B 107.8 . . ?
C72 C73 H73C 109.2 . . ?
C72 C73 H73D 109.2 . . ?
C72 C73 Br3 112.1(4) . . ?
H73A C73 H73B 107.2 . . ?
H73C C73 H73D 107.9 . . ?
Br3 C73 H73C 109.2 . . ?
Br3 C73 H73D 109.2 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C31 C56 H56A 109.5 . . ?
C31 C56 H56B 109.5 . . ?
C31 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C1A H1AA 109.5 . . ?
C31 C1A H1AB 109.5 . . ?
C31 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C58 C5A H5AA 109.5 . . ?
C58 C5A H5AB 109.5 . . ?
C58 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C58 C51A H51A 109.5 . . ?
C58 C51A H51B 109.5 . . ?
C58 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C51 H51D 109.5 . . ?
C58 C51 H51E 109.5 . . ?
C58 C51 H51F 109.5 . . ?
H51D C51 H51E 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C68 C7 H7A 109.5 . . ?
C68 C7 H7B 109.5 . . ?
C68 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C68 C28 H28A 109.5 . . ?
C68 C28 H28B 109.5 . . ?
C68 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C68 C6 H6A 109.5 . . ?
C68 C6 H6B 109.5 . . ?
C68 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C68 C6A H6AA 109.5 . . ?
C68 C6A H6AB 109.5 . . ?
C68 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C68 C7A H7AA 109.5 . . ?
C68 C7A H7AB 109.5 . . ?
C68 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C68 C28A H28D 109.5 . . ?
C68 C28A H28E 109.5 . . ?
C68 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C53 C49 H49A 109.5 . . ?
C53 C49 H49B 109.5 . . ?
C53 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C53A C49 H49D 109.5 . . ?
C53A C49 H49E 109.5 . . ?
C53A C49 H49F 109.5 . . ?
C53 C47 H47A 109.5 . . ?
C53 C47 H47B 109.5 . . ?
C53 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 H48A 109.5 . . ?
C53 C48 H48B 109.5 . . ?
C53 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C53A C47A H47D 109.5 . . ?
C53A C47A H47E 109.5 . . ?
C53A C47A H47F 109.5 . . ?
C49 C53A C46 103.8(12) . . ?
C49 C53A C47A 115(2) . . ?
C47A C53A C46 117.9(15) . . ?

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
Br7 C24 C25 O9 64.1(8) . . . . ?
Br7 C24 C25 O10 -115.1(7) . . . . ?
Br10 C70 C71 O15 -158.4(3) . . . . ?
Br10 C70 C71 O22 23.3(5) . . . . ?
Br1 C54 C55 O16 -108.9(8) . . . . ?
Br1 C54 C55 O17 68.8(9) . . . . ?
Br2 C54 C55 O16 -96.9(6) . . . . ?
Br2 C54 C55 O17 80.8(7) . . . . ?
Br6 C24 C25 O9 23.5(9) . . . . ?
Br6 C24 C25 O10 -155.7(5) . . . . ?
Ti1 O00Q C72 O19 26.8(9) . . . . ?
Ti1 O00Q C72 C73 -153.3(5) . . . . ?
Ti1 O10 C25 O9 -13.5(8) 2_766 . . . ?
Ti1 O10 C25 C24 165.6(5) 2_766 . . . ?
Ti1 O14 C60 O13 -31.7(9) . . . . ?
Ti1 O14 C60 C61 143.8(6) . . . . ?
Ti1 O15 C71 O22 -7.8(6) . . . . ?
Ti1 O15 C71 C70 174.1(3) . . . . ?
Ti2 Ti3 O5 C19 76.3(4) 2_766 . . . ?
Ti2 Ti3 O6 C11 -151.4(11) 2_766 . . . ?
Ti2 O3 C41 C40 -58.9(9) . . . . ?
Ti2 O3 C41 C43 124.5(6) . . . . ?
Ti2 O8 C26 O7 6.3(7) 2_766 . . . ?
Ti2 O8 C26 C27 -167.7(3) 2_766 . . . ?
Ti2 O11 C35 C34 -109.9(5) . . . . ?
Ti2 O11 C35 C36 70.9(6) . . . . ?
Ti3 Ti2 O1 Ti5 -71.0(3) 2_766 . . . ?
Ti3 Ti2 O3 C41 -90.6(7) 2_766 . . . ?
Ti3 Ti2 O11 C35 60.8(5) 2_766 . . . ?
Ti3 O5 C19 C14 65.2(6) . . . . ?
Ti3 O5 C19 C18 -115.7(4) . . . . ?
Ti3 O6 C11 C10 170.1(9) . . . . ?
Ti3 O6 C11 C12 -10.4(14) . . . . ?
Ti3 O7 C26 O8 -9.0(7) . . . . ?
Ti3 O7 C26 C27 164.9(3) . . . . ?
Ti3 O9 C25 O10 -14.5(8) . . . . ?
Ti3 O9 C25 C24 166.5(5) . . . . ?
Ti4 Ti5 O1 Ti2 24.0(4) . . . . ?
Ti4 Ti5 O12 C58 -169.7(15) . . . . ?
Ti4 O17 C55 O16 11.0(8) . . . . ?
Ti4 O17 C55 C54 -166.4(4) . . . . ?
Ti4 O19 C72 O00Q -15.8(9) . . . . ?
Ti4 O19 C72 C73 164.3(5) . . . . ?
Ti4 O20 C63 C62 -92.1(10) . . . . ?
Ti4 O20 C63 C64 49(3) . . . . ?
Ti4 O20 C63 C65 114.4(16) . . . . ?
Ti4 O21 C1 C3 132.2(16) . . . . ?
Ti4 O21 C1 C4 -89(2) . . . . ?
Ti4 O21 C1 C2 -166(3) . . . . ?
Ti4 O21 C1 C5 -25(3) . . . . ?
Ti4 O22 C71 O15 13.6(7) . . . . ?
Ti4 O22 C71 C70 -168.5(3) . . . . ?
Ti5 Ti4 O20 C63 179.5(7) . . . . ?
Ti5 Ti4 O21 C1 126.8(15) . . . . ?
Ti5 O12 C58 C5A 96(2) . . . . ?
Ti5 O12 C58 C51A -54(3) . . . . ?
Ti5 O12 C58 C59 164.9(16) . . . . ?
Ti5 O12 C58 C51 24(3) . . . . ?
Ti5 O13 C60 O14 -17.6(10) . . . . ?
Ti5 O13 C60 C61 167.0(6) . . . . ?
Ti5 O16 C55 O17 2.3(9) . . . . ?
Ti5 O16 C55 C54 179.8(3) . . . . ?
Ti5 O20 C63 C62 87.4(11) . . . . ?
Ti5 O20 C63 C64 -131(3) . . . . ?
Ti5 O20 C63 C65 -66.1(17) . . . . ?
O00Q Ti1 O2 Ti2 -128.6(7) . . . . ?
O00Q Ti1 O2 Ti3 43.0(8) . . . 2_766 ?
O00Q Ti1 O18 Ti4 -40.1(2) . . . . ?
O00Q Ti1 O18 Ti5 112.63(18) . . . . ?
O00Q C72 C73 Br4 1.6(9) . . . . ?
O00Q C72 C73 Br3 35.5(9) . . . . ?
O1 Ti2 O3 C41 138.8(7) . . . . ?
O1 Ti2 O11 C35 -140.0(5) . . . . ?
O1 Ti5 O12 C58 -3.2(16) . . . . ?
O2 Ti1 O18 Ti4 143.5(2) . . . . ?
O2 Ti1 O18 Ti5 -63.78(18) . . . . ?
O2 Ti2 O1 Ti5 -58.8(3) . . . . ?
O2 Ti2 O3 C41 -131.1(7) . . . . ?
O2 Ti2 O11 C35 80.3(7) . . . . ?
O2 Ti3 O6 C11 167.3(11) 2_766 . . . ?
O3 Ti2 O1 Ti5 31.1(3) . . . . ?
O3 Ti2 O11 C35 -41.3(5) . . . . ?
O3 C41 C43 C42 5.3(8) . . . . ?
O3 C41 C43 C44 -178.6(6) . . . . ?
O4 Ti2 O1 Ti5 -91.6(6) 2_766 . . . ?
O4 Ti2 O3 C41 -55.0(7) 2_766 . . . ?
O4 Ti2 O11 C35 51.1(5) 2_766 . . . ?
O4 Ti3 O5 C19 65.5(4) . . . . ?
O4 Ti3 O6 C11 -113.9(11) . . . . ?
O5 Ti3 O6 C11 -16.7(11) . . . . ?
O6 Ti3 O5 C19 -30.6(4) . . . . ?
O6 C11 C12 C8 -177.2(5) . . . . ?
O6 C11 C12 C13 1.4(7) . . . . ?
O7 Ti3 O5 C19 150.3(4) . . . . ?
O7 C26 C27 Br8 80.8(6) . . . . ?
O7 C26 C27 Br9 114.5(10) . . . . ?
O8 Ti2 O1 Ti5 -140.2(3) 2_766 . . . ?
O8 Ti2 O11 C35 132.4(5) 2_766 . . . ?
O8 C26 C27 Br8 -104.5(6) . . . . ?
O8 C26 C27 Br9 -70.8(11) . . . . ?
O9 Ti3 O5 C19 -125.8(4) . . . . ?
O9 Ti3 O6 C11 76.8(11) . . . . ?
O10 Ti1 O2 Ti2 -150.02(17) 2_766 . . . ?
O10 Ti1 O2 Ti3 21.6(2) 2_766 . . 2_766 ?
O10 Ti1 O18 Ti4 -26.4(6) 2_766 . . . ?
O10 Ti1 O18 Ti5 126.3(4) 2_766 . . . ?
O11 Ti2 O1 Ti5 130.9(3) . . . . ?
O11 Ti2 O3 C41 35.9(7) . . . . ?
O11 C35 C36 C37 176.8(5) . . . . ?
O11 C35 C36 C39 -6.7(8) . . . . ?
O12 Ti5 O1 Ti2 -143.2(3) . . . . ?
O13 Ti5 O1 Ti2 122.9(3) . . . . ?
O13 Ti5 O12 C58 92.6(16) . . . . ?
O13 C60 C61 Br5 29.6(10) . . . . ?
O14 Ti1 O2 Ti2 -63.24(18) . . . . ?
O14 Ti1 O2 Ti3 108.4(2) . . . 2_766 ?
O14 Ti1 O18 Ti4 -119.6(2) . . . . ?
O14 Ti1 O18 Ti5 33.10(18) . . . . ?
O14 C60 C61 Br5 -146.3(6) . . . . ?
O15 Ti1 O2 Ti2 125.98(17) . . . . ?
O15 Ti1 O2 Ti3 -62.4(2) . . . 2_766 ?
O15 Ti1 O18 Ti4 46.3(2) . . . . ?
O15 Ti1 O18 Ti5 -161.00(16) . . . . ?
O16 Ti5 O1 Ti2 -49.3(3) . . . . ?
O16 Ti5 O12 C58 -97.1(16) . . . . ?
O17 Ti4 O20 Ti5 -69.03(17) . . . . ?
O17 Ti4 O20 C63 110.5(6) . . . . ?
O17 Ti4 O21 C1 55.1(16) . . . . ?
O18 Ti1 O2 Ti2 33.0(2) . . . . ?
O18 Ti1 O2 Ti3 -155.34(19) . . . 2_766 ?
O18 Ti4 O20 Ti5 16.73(14) . . . . ?
O18 Ti4 O20 C63 -163.7(6) . . . . ?
O18 Ti5 O1 Ti2 38.3(3) . . . . ?
O18 Ti5 O12 C58 170.2(14) . . . . ?
O19 Ti4 O20 Ti5 106.47(17) . . . . ?
O19 Ti4 O20 C63 -74.0(6) . . . . ?
O19 Ti4 O21 C1 -118.9(16) . . . . ?
O19 C72 C73 Br4 -178.5(5) . . . . ?
O19 C72 C73 Br3 -144.6(6) . . . . ?
O20 Ti4 O21 C1 147.2(15) . . . . ?
O20 Ti5 O1 Ti2 28.1(7) . . . . ?
O20 Ti5 O12 C58 179.6(16) . . . . ?
O21 Ti4 O20 Ti5 -160.23(18) . . . . ?
O21 Ti4 O20 C63 19.3(6) . . . . ?
O22 Ti4 O20 Ti5 6.4(7) . . . . ?
O22 Ti4 O20 C63 -174.0(7) . . . . ?
O22 Ti4 O21 C1 -29.4(16) . . . . ?
C31 C66 C8 C12 178.8(7) . . . . ?
C31 C66 C9 C10 179.9(7) . . . . ?
C66 C8 C12 C11 0.0(9) . . . . ?
C66 C8 C12 C13 -178.6(6) . . . . ?
C66 C9 C10 C11 2.4(9) . . . . ?
C66 C9 C10 C42 179.7(6) . . . 2_766 ?
C8 C66 C9 C10 -0.3(11) . . . . ?
C8 C12 C13 C14 -104.1(6) . . . . ?
C9 C66 C8 C12 -0.9(11) . . . . ?
C9 C10 C11 O6 176.1(4) . . . . ?
C9 C10 C11 C12 -3.4(7) . . . . ?
C10 C11 C12 C8 2.3(8) . . . . ?
C10 C11 C12 C13 -179.1(4) . . . . ?
C10 C42 C43 C41 -125.4(6) 2_766 . . . ?
C10 C42 C43 C44 58.6(8) 2_766 . . . ?
C11 C12 C13 C14 77.4(6) . . . . ?
C12 C13 C14 C15 82.0(6) . . . . ?
C12 C13 C14 C19 -98.8(6) . . . . ?
C13 C14 C15 C16 177.9(6) . . . . ?
C13 C14 C19 O5 2.7(7) . . . . ?
C13 C14 C19 C18 -176.3(5) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C14 C15 C16 C68 179.4(7) . . . . ?
C15 C14 C19 O5 -178.1(5) . . . . ?
C15 C14 C19 C18 2.9(7) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C15 C16 C68 C7 -74.8(12) . . . . ?
C15 C16 C68 C28 39.0(12) . . . . ?
C15 C16 C68 C6 159.6(11) . . . . ?
C15 C16 C68 C6A 117.8(14) . . . . ?
C15 C16 C68 C7A -133.8(16) . . . . ?
C15 C16 C68 C28A 2(2) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C16 C17 C18 C38 -178.8(5) . . . . ?
C17 C16 C68 C7 104.8(11) . . . . ?
C17 C16 C68 C28 -141.4(9) . . . . ?
C17 C16 C68 C6 -20.7(14) . . . . ?
C17 C16 C68 C6A -62.5(15) . . . . ?
C17 C16 C68 C7A 45.9(17) . . . . ?
C17 C16 C68 C28A -178(2) . . . . ?
C17 C18 C19 O5 178.2(4) . . . . ?
C17 C18 C19 C14 -2.8(6) . . . . ?
C17 C18 C38 C34 93.1(5) . . . . ?
C19 C14 C15 C16 -1.3(9) . . . . ?
C19 C18 C38 C34 -86.8(5) . . . . ?
C68 C16 C17 C18 -179.3(6) . . . . ?
C23 C32 C33 C34 176.7(5) . . . . ?
C23 C32 C37 C36 -177.5(6) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C32 C33 C34 C38 -179.4(5) . . . . ?
C33 C32 C37 C36 1.3(9) . . . . ?
C33 C34 C35 O11 -177.5(4) . . . . ?
C33 C34 C35 C36 1.7(7) . . . . ?
C33 C34 C38 C18 76.1(5) . . . . ?
C34 C35 C36 C37 -2.5(8) . . . . ?
C34 C35 C36 C39 174.1(5) . . . . ?
C35 C34 C38 C18 -103.9(5) . . . . ?
C35 C36 C37 C32 0.9(9) . . . . ?
C35 C36 C39 C40 -88.8(7) . . . . ?
C36 C39 C40 C41 91.5(6) . . . . ?
C36 C39 C40 C45 -88.4(7) . . . . ?
C37 C32 C33 C34 -2.1(8) . . . . ?
C37 C36 C39 C40 87.7(6) . . . . ?
C38 C18 C19 O5 -1.9(6) . . . . ?
C38 C18 C19 C14 177.1(4) . . . . ?
C38 C34 C35 O11 2.6(6) . . . . ?
C38 C34 C35 C36 -178.2(4) . . . . ?
C39 C36 C37 C32 -175.7(6) . . . . ?
C39 C40 C41 O3 -1.3(7) . . . . ?
C39 C40 C41 C43 175.2(5) . . . . ?
C39 C40 C45 C46 -178.2(8) . . . . ?
C40 C41 C43 C42 -171.3(5) . . . . ?
C40 C41 C43 C44 4.8(9) . . . . ?
C40 C45 C46 C44 1.0(15) . . . . ?
C40 C45 C46 C53 160.0(11) . . . . ?
C40 C45 C46 C53A -165.8(16) . . . . ?
C41 C40 C45 C46 1.9(12) . . . . ?
C41 C43 C44 C46 -1.9(13) . . . . ?
C42 C10 C11 O6 -1.3(7) 2_766 . . . ?
C42 C10 C11 C12 179.2(5) 2_766 . . . ?
C42 C43 C44 C46 174.2(8) . . . . ?
C43 C44 C46 C45 -1.0(16) . . . . ?
C43 C44 C46 C53 -150.8(18) . . . . ?
C43 C44 C46 C53A 168.0(13) . . . . ?
C44 C46 C53 C49 -123.4(17) . . . . ?
C44 C46 C53 C47 -27(3) . . . . ?
C44 C46 C53 C48 78(4) . . . . ?
C44 C46 C53A C49 -157.2(15) . . . . ?
C44 C46 C53A C47A -29(2) . . . . ?
C45 C40 C41 O3 178.6(5) . . . . ?
C45 C40 C41 C43 -4.9(8) . . . . ?
C45 C46 C53 C49 83.4(17) . . . . ?
C45 C46 C53 C47 179.5(13) . . . . ?
C45 C46 C53 C48 -75(3) . . . . ?
C45 C46 C53A C49 10(3) . . . . ?
C45 C46 C53A C47A 138(2) . . . . ?
C56 C31 C66 C8 88.7(15) . . . . ?
C56 C31 C66 C9 -91.6(13) . . . . ?
C30 C31 C66 C8 -86.9(13) . . . . ?
C30 C31 C66 C9 92.9(15) . . . . ?
C29 C31 C66 C8 177.3(8) . . . . ?
C29 C31 C66 C9 -3.0(12) . . . . ?
C1A C31 C66 C8 -5.3(13) . . . . ?
C1A C31 C66 C9 174.4(10) . . . . ?
C20 C23 C32 C33 -4.0(11) . . . . ?
C20 C23 C32 C37 174.8(8) . . . . ?
C21 C23 C32 C33 121.4(9) . . . . ?
C21 C23 C32 C37 -59.8(9) . . . . ?
C22 C23 C32 C33 -125.9(8) . . . . ?
C22 C23 C32 C37 52.9(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.035 0.313 0.754 209.0 36.8 ?
2 0.034 0.204 0.068 9.5 0.0 ?
3 -0.035 0.687 0.246 209.0 40.8 ?
4 -0.034 0.796 0.932 9.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.949
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_Ti10-2
_database_code_depnum_ccdc_archive 'CCDC 2019357'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C194.837 H156.893 F59.645 O46 Ti10, [+ solvents]'
_chemical_formula_sum            'C196 H158 F60 O46 Ti10'
_chemical_formula_weight         4868.21
_chemical_melting_point          ?
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'
Ti Ti 0.2191 1.8069 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6619(9)
_cell_length_b                   18.0164(5)
_cell_length_c                   21.2467(9)
_cell_angle_alpha                68.017(3)
_cell_angle_beta                 69.349(5)
_cell_angle_gamma                61.753(4)
_cell_volume                     5393.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7957
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.4990
_cell_measurement_theta_min      5.7500
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2462
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36375
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        64.991
_diffrn_reflns_theta_max         64.991
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 178.00   1.00   10.00    --  108.00  50.00  90.00   92
  2  ω     92.00 126.00   1.00   10.00    --  108.00 -50.00 -60.00   34
  3  ω     83.00 114.00   1.00   10.00    --  108.00-111.00 -90.00   31
  4  ω     44.00  85.00   1.00    5.00    --   54.00-125.00   0.00   41
  5  ω     49.00  76.00   1.00    5.00    --   54.00-125.00  90.00   27
  6  ω     31.00  81.00   1.00    5.00    --   54.00 -99.00 150.00   50
  7  ω     74.00 111.00   1.00   10.00    --  108.00-111.00  60.00   37
  8  ω     65.00 116.00   1.00   10.00    --  108.00-111.00 150.00   51
  9  ω     52.00 133.00   1.00   10.00    --  108.00 -77.00 150.00   81
 10  ω     48.00 175.00   1.00   10.00    --  108.00  12.00  60.00  127
 11  ω     99.00 127.00   1.00    5.00    --   54.00  19.00 -90.00   28
 12  ω    126.00 153.00   1.00   10.00    --  108.00  12.00-150.00   27
 13  ω    100.00 126.00   1.00   10.00    --  108.00 111.00-180.00   26
 14  ω     43.00 125.00   1.00   10.00    --  108.00  12.00-150.00   82
 15  ω     39.00  87.00   1.00   10.00    --  108.00 -50.00 -60.00   48
 16  ω     37.00  86.00   1.00   10.00    --  108.00-111.00 -30.00   49
 17  ω     42.00 129.00   1.00   10.00    --  108.00 -50.00  60.00   87
 18  ω     38.00 142.00   1.00   10.00    --  108.00 -91.00 -30.00  104
 19  ω     32.00  69.00   1.00    3.00    --    0.00  57.00 -30.00   37
 20  ω     34.00 115.00   1.00    5.00    --   54.00  57.00  60.00   81
 21  ω     36.00 129.00   1.00   10.00    --  108.00 -38.00 150.00   93
 22  ω     31.00 122.00   1.00    5.00    --   54.00  38.00 150.00   91
 23  ω     36.00  66.00   1.00   10.00    --  108.00-111.00  60.00   30
 24  ω    -15.00  71.00   1.00    5.00    --   54.00 -38.00 -90.00   86
 25  ω     24.00  72.00   1.00    5.00    --   54.00 -57.00-180.00   48
 26  ω     13.00  69.00   1.00    5.00    --   54.00  19.00 -90.00   56
 27  ω    -19.00  21.00   1.00    3.00    --    0.00 -57.00-180.00   40
 28  ω    -21.00  25.00   1.00    3.00    --    0.00  57.00 -30.00   46
 29  ω    -34.00  -9.00   1.00    3.00    --    0.00 124.00  23.00   25
 30  ω    -51.00 -26.00   1.00    3.00    --    0.00 148.00-172.00   25
 31  ω    -68.00 -24.00   1.00    3.00    --    0.00 -57.00-180.00   44
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036026000
_diffrn_orient_matrix_UB_12      0.0493363000
_diffrn_orient_matrix_UB_13      -0.0764922000
_diffrn_orient_matrix_UB_21      -0.0976326000
_diffrn_orient_matrix_UB_22      0.0573970000
_diffrn_orient_matrix_UB_23      0.0226075000
_diffrn_orient_matrix_UB_31      0.0270870000
_diffrn_orient_matrix_UB_32      0.0658075000
_diffrn_orient_matrix_UB_33      0.0069250000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9847
_reflns_number_total             18236
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1534
_refine_ls_number_reflns         18236
_refine_ls_number_restraints     2747
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1670P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.3050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30 \\sim C29-C32 \\sim C29-C28 \\sim C29-C26 \\sim C29-C21 \\sim C29-C31
 with sigma of 0.01
 C52-C2 \\sim C52-C50 \\sim C52-C53
 with sigma of 0.01
 C51-C6 \\sim C51-C7 \\sim C51-C8
 with sigma of 0.01
 C1-C3 \\sim C1-C4 \\sim C1-C5
 with sigma of 0.01
 C39-C40 \\sim C39-C41 \\sim C39-C42
 with sigma of 0.01
 C72-C73 \\sim C72-C74
 with sigma of 0.01
3. Rigid bond restraints
 C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C01L \\sim C01V \\sim C02C \\sim C02Q \\sim C03T \\sim C03Y \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C27 \\sim C29 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37
\\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C81 \\sim C3
\\sim C4 \\sim C5 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88
\\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C95 \\sim C107 \\sim
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C03D \\sim C6
\\sim C7 \\sim C8 \\sim C19 \\sim C20 \\sim C22 \\sim C26 \\sim C31 \\sim C32
\\sim C51 \\sim C2 \\sim C21 \\sim C23 \\sim C24 \\sim C25 \\sim C28 \\sim C30
\\sim C50 \\sim C52 \\sim C53 \\sim C114 \\sim C80 \\sim C82: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C78: within 0.001A with sigma of 2 and sigma for terminal atoms of 0.002 within
0.001A
C29 \\sim C28: within 0.001A with sigma of 2 and sigma for terminal atoms of
0.002 within 0.001A
5. Others
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C22)=Sof(H22)=
 Sof(C51)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(C25)=
 Sof(H25)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=FVAR(2)
 Sof(C114)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(3)
 Sof(C03D)=Sof(H03D)=Sof(H03E)=Sof(H03F)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C72(H72), C76(H76), C78(H78)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C43(H43A,H43B), C57(H57A,H57B)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C35(H35), C37(H37), C47(H47), C49(H49), C19(H19), C22(H22),
 C23(H23), C25(H25)
6.d Idealised Me refined as rotating group:
 C03Y(H03A,H03B,H03C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,
 H77B,H77C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C03D(H03D,H03E,
 H03F), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C2(H2A,H2B,H2C), C21(H21A,H21B,H21C),
  C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C), C53(H53A,H53B,
 H53C), C114(H11A,H11B,H11C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48079(8) 0.49471(7) 0.70610(6) 0.0505(3) Uani 1 1 d . . . . .
Ti2 Ti 0.68467(8) 0.42327(7) 0.63046(7) 0.0523(3) Uani 1 1 d . . . . .
Ti3 Ti 0.63117(8) 0.32064(6) 0.80697(7) 0.0525(3) Uani 1 1 d . . . . .
Ti4 Ti 0.84725(9) 0.25637(7) 0.72021(9) 0.0697(4) Uani 1 1 d . . . . .
Ti5 Ti 0.80717(10) 0.28315(8) 0.87083(8) 0.0697(4) Uani 1 1 d . . . . .
F1 F 0.6579(5) 0.2417(4) 0.5420(4) 0.133(3) Uani 1 1 d . . . . .
F2 F 0.2735(3) 0.4978(3) 0.9010(3) 0.0913(15) Uani 1 1 d . . . . .
F3 F 0.1522(5) 0.4584(5) 1.0079(5) 0.156(3) Uani 1 1 d . . . . .
F4 F 0.1711(6) 0.2909(5) 1.0666(4) 0.178(4) Uani 1 1 d . . . . .
F5 F 0.3137(5) 0.1620(4) 1.0175(3) 0.123(2) Uani 1 1 d . . . . .
F6 F 0.4363(3) 0.1986(3) 0.9091(3) 0.0851(14) Uani 1 1 d . . . . .
F7 F 0.5492(3) 0.1328(3) 1.0022(3) 0.0867(14) Uani 1 1 d . . . . .
F8 F 0.5516(5) -0.0214(3) 1.0828(3) 0.118(2) Uani 1 1 d . . . . .
F9 F 0.7044(5) -0.1542(3) 1.1099(3) 0.119(2) Uani 1 1 d . . . . .
F10 F 0.8564(4) -0.1303(3) 1.0536(4) 0.130(3) Uani 1 1 d . . . . .
F11 F 0.8573(4) 0.0230(3) 0.9721(4) 0.118(2) Uani 1 1 d . . . . .
F12 F 0.4470(5) 0.2621(5) 0.7543(4) 0.125(2) Uani 1 1 d . . . . .
F13 F 0.8174(6) 0.0971(6) 0.6299(6) 0.172(4) Uani 1 1 d . . . . .
F14 F 0.5312(6) 0.0387(4) 0.6527(5) 0.154(3) Uani 1 1 d . . . . .
F15 F 0.4366(6) 0.1182(5) 0.7574(5) 0.173(4) Uani 1 1 d . . . . .
F16 F 0.8031(8) -0.0343(7) 0.6114(7) 0.216(5) Uani 1 1 d . . . . .
F17 F 0.6854(4) 0.5185(3) 0.9318(2) 0.0815(13) Uani 1 1 d . . . . .
F18 F 0.5897(5) 0.6760(3) 0.9530(3) 0.108(2) Uani 1 1 d . . . . .
F19 F 0.4144(5) 0.7538(3) 0.9524(3) 0.113(2) Uani 1 1 d . . . . .
F20 F 0.3380(3) 0.6689(3) 0.9310(2) 0.0883(15) Uani 1 1 d . . . . .
F21 F 0.4315(3) 0.5137(2) 0.9058(2) 0.0678(11) Uani 1 1 d . . . . .
F22 F 0.7839(4) 0.5488(3) 0.8041(3) 0.0960(16) Uani 1 1 d . . . . .
F23 F 0.9729(3) 0.4428(3) 0.6080(3) 0.0767(12) Uani 1 1 d . . . . .
F24 F 0.9816(4) 0.5963(3) 0.5445(3) 0.1003(17) Uani 1 1 d . . . . .
F25 F 0.7943(5) 0.7008(3) 0.7400(4) 0.146(3) Uani 1 1 d . . . . .
F26 F 0.8939(6) 0.7267(4) 0.6083(4) 0.148(3) Uani 1 1 d . . . . .
F29 F 0.7074(6) -0.1202(5) 0.7183(7) 0.218(6) Uani 1 1 d . . . . .
F30 F 0.6191(7) -0.0675(5) 0.8395(6) 0.202(5) Uani 1 1 d . . . . .
F65 F 0.6318(7) 0.0673(5) 0.8545(5) 0.157(3) Uani 1 1 d . . . . .
F75 F 0.6382(7) 0.1037(5) 0.5430(5) 0.188(4) Uani 1 1 d . . . . .
O00A O 0.2704(3) 0.5611(3) 0.4608(2) 0.0564(11) Uani 1 1 d . . . . .
O00B O 0.7430(3) 0.3047(2) 0.8007(3) 0.0580(12) Uani 1 1 d . . . . .
O00E O 0.5631(3) 0.5188(3) 0.6198(2) 0.0559(11) Uani 1 1 d . . . . .
O00F O 0.5843(3) 0.4024(2) 0.8667(2) 0.0544(11) Uani 1 1 d . . . . .
O00G O 0.5098(3) 0.3160(3) 0.8483(3) 0.0579(12) Uani 1 1 d . . . . .
O00I O 0.3803(3) 0.5645(3) 0.6764(2) 0.0586(11) Uani 1 1 d . . . . .
O00J O 0.6634(3) 0.2202(3) 0.7672(3) 0.0610(12) Uani 1 1 d . . . . .
O00K O 0.4804(3) 0.5681(2) 0.7451(2) 0.0560(11) Uani 1 1 d . . . . .
O00N O 0.4920(3) 0.3931(3) 0.6741(3) 0.0614(12) Uani 1 1 d . . . . .
O00Q O 0.6466(3) 0.2133(3) 0.8987(3) 0.0695(14) Uani 1 1 d . . . . .
O00T O 0.7764(3) 0.3186(3) 0.6636(3) 0.0603(12) Uani 1 1 d . . . . .
O00W O 0.7590(4) 0.1938(3) 0.9367(3) 0.0773(16) Uani 1 1 d . . . . .
O00X O 0.8951(4) 0.2076(3) 0.8138(4) 0.0822(18) Uani 1 1 d . . . . .
O00Y O 0.8095(4) 0.1526(3) 0.7512(4) 0.0878(19) Uani 1 1 d . . . . .
O1 O 0.6935(4) 0.3802(3) 0.9100(3) 0.0668(14) Uani 1 1 d . . . . .
O2 O 0.4117(3) 0.4398(3) 0.7975(2) 0.0519(10) Uani 1 1 d . . . . .
O7 O 0.6028(3) 0.4027(2) 0.7310(2) 0.0503(10) Uani 1 1 d . . . . .
O013 O 0.8648(4) 0.2668(3) 0.9292(3) 0.0856(19) Uani 1 1 d . . . . .
O017 O 0.9469(4) 0.2047(3) 0.6655(4) 0.097(2) Uani 1 1 d . . . . .
O18 O 0.6345(3) 0.3419(3) 0.6210(3) 0.0604(12) Uani 1 1 d . . . . .
O19 O 0.8791(3) 0.3587(3) 0.7035(3) 0.0690(14) Uani 1 1 d . . . . .
O20 O 0.8379(3) 0.3864(3) 0.8076(3) 0.0678(14) Uani 1 1 d . . . . .
O50 O 0.7153(3) 0.4964(2) 0.6487(2) 0.0548(11) Uani 1 1 d . . . . .
C1 C 0.1775(6) 0.3774(6) 0.7391(5) 0.103(2) Uani 1 1 d D U . . .
C01L C 0.8631(5) 0.4036(5) 0.7423(5) 0.0644(17) Uani 1 1 d . U . . .
C01V C 0.8761(5) 0.4888(4) 0.7069(5) 0.0677(15) Uani 1 1 d . U . . .
C02C C 0.9271(5) 0.5050(5) 0.6427(5) 0.0731(16) Uani 1 1 d . U . . .
C02Q C 0.8337(6) 0.5565(5) 0.7399(5) 0.0783(18) Uani 1 1 d . U . . .
C03T C 0.5555(7) 0.5959(5) 0.5565(5) 0.090(2) Uani 1 1 d . U . . .
C03Y C 0.5323(8) 0.5872(7) 0.5020(6) 0.114(3) Uani 1 1 d . U . . .
H03A H 0.472866 0.587502 0.517958 0.171 Uiso 1 1 calc R U . . .
H03B H 0.574274 0.532198 0.489715 0.171 Uiso 1 1 calc R U . . .
H03C H 0.533847 0.635851 0.461080 0.171 Uiso 1 1 calc R U . . .
C9 C 0.2423(6) 0.4860(5) 0.6489(5) 0.0805(16) Uani 1 1 d . U . . .
H9 H 0.257407 0.492180 0.684844 0.097 Uiso 1 1 calc R U . . .
C10 C 0.2660(6) 0.5308(5) 0.5810(4) 0.0711(14) Uani 1 1 d . U . . .
C11 C 0.2450(5) 0.5206(4) 0.5287(4) 0.0647(14) Uani 1 1 d . U . . .
C12 C 0.1973(5) 0.4699(4) 0.5431(4) 0.0631(14) Uani 1 1 d . U . . .
C13 C 0.1749(6) 0.4270(5) 0.6124(4) 0.0707(15) Uani 1 1 d . U . . .
H13 H 0.142796 0.392365 0.623008 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1695(5) 0.4671(4) 0.4852(4) 0.0636(15) Uani 1 1 d . U . . .
H14A H 0.155505 0.524820 0.451512 0.076 Uiso 1 1 calc R U . . .
H14B H 0.115081 0.455677 0.504593 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3115(6) 0.5916(5) 0.5667(5) 0.0769(16) Uani 1 1 d . U . . .
H15A H 0.373004 0.555786 0.572182 0.092 Uiso 1 1 calc R U . . .
H15B H 0.313158 0.626510 0.517924 0.092 Uiso 1 1 calc R U . . .
C16 C 0.2683(6) 0.6511(5) 0.6127(5) 0.0752(15) Uani 1 1 d . U . . .
C17 C 0.3045(6) 0.6343(5) 0.6690(4) 0.0690(14) Uani 1 1 d . U . . .
C18 C 0.2622(6) 0.6861(5) 0.7155(4) 0.0692(14) Uani 1 1 d . U . . .
C27 C 0.1970(6) 0.4322(5) 0.6668(5) 0.0812(17) Uani 1 1 d . U . . .
C29 C 0.6717(6) 0.8492(5) 0.5166(5) 0.095(2) Uani 1 1 d D U . . .
C33 C 0.4530(5) 0.6477(4) 0.7537(4) 0.0613(13) Uani 1 1 d . U . . .
C34 C 0.3630(5) 0.6993(4) 0.7683(4) 0.0643(14) Uani 1 1 d . U . . .
C35 C 0.3371(6) 0.7816(4) 0.7758(4) 0.0708(15) Uani 1 1 d . U . . .
H35 H 0.276187 0.817896 0.783131 0.085 Uiso 1 1 calc R U . . .
C36 C 0.3962(6) 0.8133(4) 0.7732(4) 0.0709(15) Uani 1 1 d . U . . .
C37 C 0.4847(6) 0.7591(4) 0.7607(4) 0.0695(14) Uani 1 1 d . U . . .
H37 H 0.526514 0.778516 0.760009 0.083 Uiso 1 1 calc R U . . .
C38 C 0.5154(5) 0.6769(4) 0.7490(4) 0.0616(13) Uani 1 1 d . U . . .
C39 C 0.3647(5) 0.9052(5) 0.7811(4) 0.085(2) Uani 1 1 d D U . . .
C40 C 0.4360(7) 0.9156(5) 0.7995(6) 0.096(3) Uani 1 1 d D U . . .
H40A H 0.452412 0.871340 0.841988 0.144 Uiso 1 1 calc R U . . .
H40B H 0.412818 0.973663 0.806961 0.144 Uiso 1 1 calc R U . . .
H40C H 0.487998 0.908258 0.761251 0.144 Uiso 1 1 calc R U . . .
C41 C 0.3427(9) 0.9695(5) 0.7113(5) 0.117(3) Uani 1 1 d D U . . .
H41A H 0.394788 0.955261 0.673786 0.175 Uiso 1 1 calc R U . . .
H41B H 0.324715 1.029003 0.713656 0.175 Uiso 1 1 calc R U . . .
H41C H 0.294585 0.964875 0.702201 0.175 Uiso 1 1 calc R U . . .
C42 C 0.2787(6) 0.9258(5) 0.8383(5) 0.090(2) Uani 1 1 d D U . . .
H42A H 0.233233 0.920831 0.825879 0.136 Uiso 1 1 calc R U . . .
H42B H 0.258507 0.985138 0.842194 0.136 Uiso 1 1 calc R U . . .
H42C H 0.290384 0.884400 0.882962 0.136 Uiso 1 1 calc R U . . .
C43 C 0.6135(5) 0.6204(4) 0.7325(4) 0.0620(14) Uani 1 1 d . U . . .
H43A H 0.643376 0.626444 0.760857 0.074 Uiso 1 1 calc R U . . .
H43B H 0.621402 0.558714 0.746186 0.074 Uiso 1 1 calc R U . . .
C44 C 0.6573(5) 0.6431(4) 0.6570(4) 0.0639(13) Uani 1 1 d . U . . .
C45 C 0.7118(5) 0.5797(4) 0.6192(4) 0.0621(13) Uani 1 1 d . U . . .
C46 C 0.7611(5) 0.6020(4) 0.5532(4) 0.0635(14) Uani 1 1 d . U . . .
C47 C 0.7496(6) 0.6880(5) 0.5211(5) 0.0747(16) Uani 1 1 d . U . . .
H47 H 0.782765 0.702169 0.475499 0.090 Uiso 1 1 calc R U . . .
C48 C 0.6898(6) 0.7549(4) 0.5545(5) 0.0748(16) Uani 1 1 d . U . . .
C49 C 0.6481(6) 0.7295(4) 0.6220(5) 0.0744(15) Uani 1 1 d . U . . .
H49 H 0.610555 0.773145 0.646623 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7281(7) 0.0816(6) 0.7468(7) 0.103(2) Uani 1 1 d . U . . .
C55 C 0.6002(7) 0.2168(6) 0.5948(6) 0.0926(19) Uani 1 1 d . U . . .
C56 C 0.4962(7) 0.2260(6) 0.6991(6) 0.0902(19) Uani 1 1 d . U . . .
C57 C 0.2960(6) 0.6646(5) 0.7786(4) 0.0743(16) Uani 1 1 d . U . . .
H57A H 0.245213 0.687445 0.815317 0.089 Uiso 1 1 calc R U . . .
H57B H 0.322187 0.600510 0.795819 0.089 Uiso 1 1 calc R U . . .
C58 C 0.4327(5) 0.3701(4) 0.8437(4) 0.0591(14) Uani 1 1 d . U . . .
C59 C 0.3609(6) 0.3486(4) 0.9003(4) 0.0643(15) Uani 1 1 d . U . . .
C60 C 0.3688(6) 0.2633(5) 0.9323(4) 0.0721(16) Uani 1 1 d . U . . .
C61 C 0.3041(7) 0.2460(5) 0.9876(5) 0.0848(19) Uani 1 1 d . U . . .
C62 C 0.2326(7) 0.3104(6) 1.0128(5) 0.095(2) Uani 1 1 d . U . . .
C63 C 0.2224(7) 0.3950(6) 0.9829(5) 0.093(2) Uani 1 1 d . U . . .
C64 C 0.2863(6) 0.4136(5) 0.9261(5) 0.0793(18) Uani 1 1 d . U . . .
C65 C 0.7018(6) 0.1715(4) 0.9342(5) 0.0711(17) Uani 1 1 d . U . . .
C66 C 0.7029(6) 0.0838(4) 0.9812(5) 0.0722(16) Uani 1 1 d . U . . .
C67 C 0.6277(6) 0.0700(4) 1.0114(5) 0.0745(17) Uani 1 1 d . U . . .
C68 C 0.6266(7) -0.0104(5) 1.0549(5) 0.0815(19) Uani 1 1 d . U . . .
C69 C 0.7053(7) -0.0772(5) 1.0686(5) 0.0823(19) Uani 1 1 d . U . . .
C70 C 0.7795(7) -0.0645(5) 1.0415(5) 0.0830(19) Uani 1 1 d . U . . .
C71 C 0.7796(6) 0.0159(5) 0.9980(5) 0.0795(18) Uani 1 1 d . U . . .
C72 C 0.8995(13) 0.2641(9) 0.9801(8) 0.173(5) Uani 1 1 d D U . . .
H72 H 0.962982 0.236770 0.958019 0.207 Uiso 1 1 calc R U . . .
C73 C 0.8991(13) 0.1977(10) 1.0400(8) 0.196(6) Uani 1 1 d D U . . .
H73A H 0.838517 0.208796 1.066564 0.295 Uiso 1 1 calc R U . . .
H73B H 0.934275 0.194997 1.068230 0.295 Uiso 1 1 calc R U . . .
H73C H 0.924365 0.142169 1.027599 0.295 Uiso 1 1 calc R U . . .
C74 C 0.8997(13) 0.3409(9) 0.9763(9) 0.188(6) Uani 1 1 d D U . . .
H74A H 0.919269 0.368650 0.927705 0.283 Uiso 1 1 calc R U . . .
H74B H 0.939785 0.330324 1.003775 0.283 Uiso 1 1 calc R U . . .
H74C H 0.840066 0.379248 0.994593 0.283 Uiso 1 1 calc R U . . .
C75 C 1.0478(7) 0.1811(7) 0.7889(8) 0.128(4) Uani 1 1 d . U . . .
H75A H 1.057367 0.186376 0.739397 0.192 Uiso 1 1 calc R U . . .
H75B H 1.103353 0.143475 0.804379 0.192 Uiso 1 1 calc R U . . .
H75C H 1.026536 0.238892 0.796358 0.192 Uiso 1 1 calc R U . . .
C76 C 0.9809(6) 0.1423(6) 0.8297(7) 0.112(4) Uani 1 1 d . U . . .
H76 H 0.977973 0.128250 0.880472 0.134 Uiso 1 1 calc R U . . .
C77 C 0.9998(7) 0.0601(6) 0.8103(8) 0.122(4) Uani 1 1 d . U . . .
H77A H 0.950451 0.041812 0.834174 0.183 Uiso 1 1 calc R U . . .
H77B H 1.053758 0.013320 0.824329 0.183 Uiso 1 1 calc R U . . .
H77C H 1.007173 0.072849 0.759901 0.183 Uiso 1 1 calc R U . . .
C78 C 0.9972(8) 0.2051(9) 0.5921(8) 0.129(4) Uani 1 1 d . U . . .
H78 H 1.038511 0.234570 0.578195 0.154 Uiso 1 1 calc R U . . .
C79 C 0.7700(8) 0.0550(7) 0.6845(8) 0.111(2) Uani 1 1 d . U . . .
C81 C 0.9340(6) 0.5837(5) 0.6077(5) 0.0814(19) Uani 1 1 d . U . . .
C3 C 0.0808(8) 0.4004(8) 0.7630(6) 0.127(3) Uani 1 1 d D U . . .
H3A H 0.051430 0.458432 0.771669 0.191 Uiso 1 1 calc R U . . .
H3B H 0.069085 0.357605 0.805957 0.191 Uiso 1 1 calc R U . . .
H3C H 0.058172 0.400177 0.727056 0.191 Uiso 1 1 calc R U . . .
C4 C 0.2197(9) 0.2818(7) 0.7397(6) 0.126(3) Uani 1 1 d D U . . .
H4A H 0.191655 0.271403 0.713210 0.190 Uiso 1 1 calc R U . . .
H4B H 0.212216 0.246634 0.787731 0.190 Uiso 1 1 calc R U . . .
H4C H 0.282639 0.265437 0.718492 0.190 Uiso 1 1 calc R U . . .
C5 C 0.2124(8) 0.3838(7) 0.7916(5) 0.108(3) Uani 1 1 d D U . . .
H5A H 0.276624 0.364076 0.777192 0.161 Uiso 1 1 calc R U . . .
H5B H 0.196671 0.347140 0.837258 0.161 Uiso 1 1 calc R U . . .
H5C H 0.186658 0.444441 0.794217 0.161 Uiso 1 1 calc R U . . .
C83 C 0.5600(6) 0.3388(5) 0.6467(5) 0.0723(16) Uani 1 1 d . U . . .
C84 C 0.5524(6) 0.2593(5) 0.6470(5) 0.0819(17) Uani 1 1 d . U . . .
C85 C 0.6761(8) 0.0405(7) 0.7980(8) 0.109(2) Uani 1 1 d . U . . .
C86 C 0.5900(7) 0.1446(6) 0.5954(6) 0.100(2) Uani 1 1 d . U . . .
C87 C 0.4902(7) 0.1527(6) 0.7009(6) 0.098(2) Uani 1 1 d . U . . .
C88 C 0.7618(8) -0.0096(7) 0.6705(8) 0.116(2) Uani 1 1 d . U . . .
C89 C 0.6684(8) -0.0312(6) 0.7935(8) 0.109(2) Uani 1 1 d . U . . .
C90 C 0.5357(7) 0.1121(6) 0.6488(6) 0.0978(19) Uani 1 1 d . U . . .
C91 C 0.7118(8) -0.0532(7) 0.7296(8) 0.112(2) Uani 1 1 d . U . . .
C92 C 0.8390(6) 0.6363(5) 0.7063(5) 0.089(2) Uani 1 1 d . U . . .
C93 C 0.8884(7) 0.6508(5) 0.6406(6) 0.091(2) Uani 1 1 d . U . . .
C95 C 0.7336(6) 0.1581(5) 0.7556(6) 0.088(2) Uani 1 1 d . U . . .
C107 C 0.6191(5) 0.4240(4) 0.8963(4) 0.0600(14) Uani 1 1 d . U . . .
C108 C 0.5629(5) 0.5097(4) 0.9151(4) 0.0594(13) Uani 1 1 d . U . . .
C109 C 0.6002(6) 0.5542(4) 0.9291(4) 0.0666(15) Uani 1 1 d . U . . .
C110 C 0.5495(6) 0.6353(4) 0.9419(4) 0.0690(15) Uani 1 1 d . U . . .
C111 C 0.4625(6) 0.6750(4) 0.9406(4) 0.0765(18) Uani 1 1 d . U . . .
C112 C 0.4239(6) 0.6317(4) 0.9284(4) 0.0708(15) Uani 1 1 d . U . . .
C113 C 0.4738(6) 0.5514(4) 0.9162(4) 0.0628(14) Uani 1 1 d . U . . .
C03D C 0.4938(8) 0.6846(6) 0.5750(6) 0.075(3) Uani 0.769(15) 1 d . U P A 1
H03D H 0.486968 0.731356 0.532101 0.112 Uiso 0.769(15) 1 calc R U P A 1
H03E H 0.519322 0.695053 0.603350 0.112 Uiso 0.769(15) 1 calc R U P A 1
H03F H 0.436070 0.683339 0.601052 0.112 Uiso 0.769(15) 1 calc R U P A 1
C6 C 0.1262(17) 0.9359(15) 0.5471(13) 0.117(5) Uani 0.446(7) 1 d D U P B 1
H6A H 0.173767 0.944713 0.552871 0.176 Uiso 0.446(7) 1 calc R U P B 1
H6B H 0.079740 0.992496 0.532504 0.176 Uiso 0.446(7) 1 calc R U P B 1
H6C H 0.149364 0.903499 0.511634 0.176 Uiso 0.446(7) 1 calc R U P B 1
C7 C 0.0152(16) 0.8774(16) 0.6060(15) 0.109(5) Uani 0.446(7) 1 d D U P B 1
H7A H -0.033941 0.934370 0.600074 0.164 Uiso 0.446(7) 1 calc R U P B 1
H7B H -0.003095 0.836743 0.647584 0.164 Uiso 0.446(7) 1 calc R U P B 1
H7C H 0.032871 0.855156 0.565147 0.164 Uiso 0.446(7) 1 calc R U P B 1
C8 C 0.0419(17) 0.9275(15) 0.6719(13) 0.112(5) Uani 0.446(7) 1 d D U P B 1
H8A H 0.078258 0.949679 0.679330 0.168 Uiso 0.446(7) 1 calc R U P B 1
H8B H 0.028588 0.884538 0.714027 0.168 Uiso 0.446(7) 1 calc R U P B 1
H8C H -0.013145 0.975768 0.661175 0.168 Uiso 0.446(7) 1 calc R U P B 1
C19 C 0.1973(15) 0.7685(13) 0.6861(12) 0.080(2) Uani 0.446(7) 1 d . U P B 1
H19 H 0.171232 0.812003 0.710947 0.097 Uiso 0.446(7) 1 calc R U P B 1
C20 C 0.1697(16) 0.7904(13) 0.6273(13) 0.088(3) Uani 0.446(7) 1 d . U P B 1
C22 C 0.2060(15) 0.7352(13) 0.5881(12) 0.080(2) Uani 0.446(7) 1 d . U P B 1
H22 H 0.190954 0.751108 0.544747 0.096 Uiso 0.446(7) 1 calc R U P B 1
C26 C 0.6154(14) 0.8728(12) 0.4654(10) 0.106(5) Uani 0.495(12) 1 d D U P C 1
H26A H 0.553190 0.891149 0.488987 0.160 Uiso 0.495(12) 1 calc R U P C 1
H26B H 0.633045 0.821836 0.448752 0.160 Uiso 0.495(12) 1 calc R U P C 1
H26C H 0.624253 0.920423 0.425890 0.160 Uiso 0.495(12) 1 calc R U P C 1
C31 C 0.6144(15) 0.9098(10) 0.5649(9) 0.099(5) Uani 0.495(12) 1 d D U P C 1
H31A H 0.641924 0.891415 0.603918 0.148 Uiso 0.495(12) 1 calc R U P C 1
H31B H 0.556128 0.907415 0.582501 0.148 Uiso 0.495(12) 1 calc R U P C 1
H31C H 0.608430 0.969536 0.539141 0.148 Uiso 0.495(12) 1 calc R U P C 1
C32 C 0.7520(11) 0.8646(13) 0.4661(12) 0.105(5) Uani 0.495(12) 1 d D U P C 1
H32A H 0.794017 0.853263 0.492127 0.157 Uiso 0.495(12) 1 calc R U P C 1
H32B H 0.733842 0.925026 0.438249 0.157 Uiso 0.495(12) 1 calc R U P C 1
H32C H 0.779882 0.825242 0.435334 0.157 Uiso 0.495(12) 1 calc R U P C 1
C51 C 0.0898(13) 0.8862(13) 0.6135(9) 0.093(3) Uani 0.446(7) 1 d D U P B 1
C2 C 0.0537(14) 0.8958(12) 0.5784(10) 0.101(4) Uani 0.554(7) 1 d D U P B 2
H2A H 0.109990 0.902462 0.562326 0.152 Uiso 0.554(7) 1 calc R U P B 2
H2B H 0.005285 0.953353 0.575416 0.152 Uiso 0.554(7) 1 calc R U P B 2
H2C H 0.051241 0.866317 0.549122 0.152 Uiso 0.554(7) 1 calc R U P B 2
C21 C 0.5771(11) 0.9113(11) 0.5383(13) 0.118(6) Uani 0.505(12) 1 d D U P C 2
H21A H 0.558481 0.896107 0.589060 0.177 Uiso 0.505(12) 1 calc R U P C 2
H21B H 0.538466 0.906427 0.517730 0.177 Uiso 0.505(12) 1 calc R U P C 2
H21C H 0.573692 0.971145 0.522017 0.177 Uiso 0.505(12) 1 calc R U P C 2
C23 C 0.1789(11) 0.7137(10) 0.6199(9) 0.076(2) Uani 0.554(7) 1 d . U P B 2
H23 H 0.144918 0.718153 0.591596 0.091 Uiso 0.554(7) 1 calc R U P B 2
C24 C 0.1378(12) 0.7681(10) 0.6642(10) 0.082(2) Uani 0.554(7) 1 d . U P B 2
C25 C 0.1756(12) 0.7491(10) 0.7180(10) 0.078(2) Uani 0.554(7) 1 d . U P B 2
H25 H 0.144678 0.777167 0.754885 0.094 Uiso 0.554(7) 1 calc R U P B 2
C28 C 0.7201(16) 0.8646(14) 0.4407(7) 0.108(5) Uani 0.505(12) 1 d D U P C 2
H28A H 0.723035 0.921884 0.425319 0.162 Uiso 0.505(12) 1 calc R U P C 2
H28B H 0.688451 0.862480 0.412130 0.162 Uiso 0.505(12) 1 calc R U P C 2
H28C H 0.779832 0.819391 0.435991 0.162 Uiso 0.505(12) 1 calc R U P C 2
C30 C 0.7169(15) 0.8742(12) 0.5506(11) 0.110(5) Uani 0.505(12) 1 d D U P C 2
H30A H 0.704866 0.936422 0.532094 0.165 Uiso 0.505(12) 1 calc R U P C 2
H30B H 0.780549 0.840363 0.540454 0.165 Uiso 0.505(12) 1 calc R U P C 2
H30C H 0.694192 0.861726 0.601018 0.165 Uiso 0.505(12) 1 calc R U P C 2
C50 C -0.0176(12) 0.7922(11) 0.6783(10) 0.100(4) Uani 0.554(7) 1 d D U P B 2
H50A H 0.013332 0.738717 0.662165 0.150 Uiso 0.554(7) 1 calc R U P B 2
H50B H -0.069440 0.830148 0.657763 0.150 Uiso 0.554(7) 1 calc R U P B 2
H50C H -0.036252 0.777522 0.729040 0.150 Uiso 0.554(7) 1 calc R U P B 2
C52 C 0.0453(11) 0.8404(9) 0.6556(7) 0.086(3) Uani 0.554(7) 1 d D U P B 2
C53 C 0.0075(14) 0.8927(11) 0.7117(10) 0.103(4) Uani 0.554(7) 1 d D U P B 2
H53A H -0.009874 0.856739 0.757281 0.155 Uiso 0.554(7) 1 calc R U P B 2
H53B H -0.044033 0.945610 0.699786 0.155 Uiso 0.554(7) 1 calc R U P B 2
H53C H 0.052515 0.908746 0.713270 0.155 Uiso 0.554(7) 1 calc R U P B 2
C114 C 0.537(3) 0.700(2) 0.515(2) 0.090(6) Uani 0.231(15) 1 d . U P A 2
H11A H 0.536907 0.709319 0.466152 0.135 Uiso 0.231(15) 1 calc R U P A 2
H11B H 0.582894 0.714430 0.516352 0.135 Uiso 0.231(15) 1 calc R U P A 2
H11C H 0.479341 0.737521 0.536986 0.135 Uiso 0.231(15) 1 calc R U P A 2
C80 C 0.9347(10) 0.2482(11) 0.5415(9) 0.155(5) Uani 1 1 d . U . . .
H80A H 0.969191 0.243668 0.494501 0.232 Uiso 1 1 calc R U . . .
H80B H 0.900535 0.309678 0.541713 0.232 Uiso 1 1 calc R U . . .
H80C H 0.894555 0.218608 0.556190 0.232 Uiso 1 1 calc R U . . .
C82 C 1.0444(11) 0.1170(11) 0.5811(10) 0.183(6) Uani 1 1 d . U . . .
H82A H 1.001986 0.092248 0.589114 0.274 Uiso 1 1 calc R U . . .
H82B H 1.083805 0.080319 0.613683 0.274 Uiso 1 1 calc R U . . .
H82C H 1.079042 0.119686 0.533362 0.274 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 Ti2 3.2071(18) . ?
Ti1 O00E 1.946(5) . ?
Ti1 O00I 1.792(4) . ?
Ti1 O00K 1.801(4) . ?
Ti1 O00N 2.085(4) . ?
Ti1 O2 2.067(4) . ?
Ti1 O7 2.107(4) . ?
Ti2 O00A 1.784(5) 2_666 ?
Ti2 O00E 2.044(4) . ?
Ti2 O00T 1.896(5) . ?
Ti2 O7 2.128(5) . ?
Ti2 O18 2.134(5) . ?
Ti2 O50 1.840(4) . ?
Ti3 O00B 1.818(5) . ?
Ti3 O00F 1.992(5) . ?
Ti3 O00G 2.039(5) . ?
Ti3 O00J 2.035(4) . ?
Ti3 O00Q 2.160(5) . ?
Ti3 O7 1.767(4) . ?
Ti4 Ti5 3.195(2) . ?
Ti4 O00B 2.109(6) . ?
Ti4 O00T 1.731(5) . ?
Ti4 O00X 2.149(6) . ?
Ti4 O00Y 2.079(5) . ?
Ti4 O017 1.770(7) . ?
Ti4 O19 2.047(5) . ?
Ti5 O00B 2.000(5) . ?
Ti5 O00W 2.011(5) . ?
Ti5 O00X 1.908(7) . ?
Ti5 O1 2.091(6) . ?
Ti5 O013 1.729(5) . ?
Ti5 O20 2.032(5) . ?
F1 C55 1.321(12) . ?
F2 C64 1.337(9) . ?
F3 C63 1.331(12) . ?
F4 C62 1.341(11) . ?
F5 C61 1.355(9) . ?
F6 C60 1.313(10) . ?
F7 C67 1.336(9) . ?
F8 C68 1.324(11) . ?
F9 C69 1.340(8) . ?
F10 C70 1.345(9) . ?
F11 C71 1.335(10) . ?
F12 C56 1.366(12) . ?
F13 C79 1.371(14) . ?
F14 C90 1.333(10) . ?
F15 C87 1.386(13) . ?
F16 C88 1.331(16) . ?
F17 C109 1.341(9) . ?
F18 C110 1.356(9) . ?
F19 C111 1.332(9) . ?
F20 C112 1.327(10) . ?
F21 C113 1.333(8) . ?
F22 C02Q 1.335(10) . ?
F23 C02C 1.340(10) . ?
F24 C81 1.312(10) . ?
F25 C92 1.356(10) . ?
F26 C93 1.314(9) . ?
F29 C91 1.357(12) . ?
F30 C89 1.267(15) . ?
F65 C85 1.304(15) . ?
F75 C86 1.364(13) . ?
O00A C11 1.372(9) . ?
O00E C03T 1.519(9) . ?
O00F C107 1.268(8) . ?
O00G C58 1.256(9) . ?
O00I C17 1.344(9) . ?
O00J C95 1.237(10) . ?
O00K C33 1.342(8) . ?
O00N C83 1.249(10) . ?
O00Q C65 1.218(9) . ?
O00W C65 1.273(9) . ?
O00X C76 1.473(9) . ?
O00Y C95 1.267(10) . ?
O1 C107 1.245(9) . ?
O2 C58 1.253(8) . ?
O013 C72 1.396(12) . ?
O017 C78 1.498(15) . ?
O18 C83 1.254(9) . ?
O19 C01L 1.238(9) . ?
O20 C01L 1.261(10) . ?
O50 C45 1.373(7) . ?
C1 C27 1.506(12) . ?
C1 C3 1.492(9) . ?
C1 C4 1.517(9) . ?
C1 C5 1.511(9) . ?
C01L C01V 1.524(9) . ?
C01V C02C 1.357(12) . ?
C01V C02Q 1.395(12) . ?
C02C C81 1.373(10) . ?
C02Q C92 1.377(11) . ?
C03T C03Y 1.439(14) . ?
C03T C03D 1.553(13) . ?
C03T C114 1.67(4) . ?
C03Y H03A 0.9800 . ?
C03Y H03B 0.9800 . ?
C03Y H03C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(11) . ?
C9 C27 1.403(12) . ?
C10 C11 1.381(10) . ?
C10 C15 1.533(10) . ?
C11 C12 1.406(10) . ?
C12 C13 1.397(11) . ?
C12 C14 1.501(10) . ?
C13 H13 0.9500 . ?
C13 C27 1.388(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C46 1.525(11) 2_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.473(12) . ?
C16 C17 1.421(10) . ?
C16 C22 1.42(2) . ?
C16 C23 1.435(18) . ?
C17 C18 1.384(12) . ?
C18 C57 1.503(11) . ?
C18 C19 1.45(2) . ?
C18 C25 1.406(18) . ?
C29 C48 1.510(10) . ?
C29 C26 1.539(11) . ?
C29 C31 1.525(10) . ?
C29 C32 1.522(10) . ?
C29 C21 1.526(10) . ?
C29 C28 1.525(10) . ?
C29 C30 1.533(11) . ?
C33 C34 1.399(11) . ?
C33 C38 1.390(10) . ?
C34 C35 1.385(10) . ?
C34 C57 1.501(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(11) . ?
C36 C37 1.387(12) . ?
C36 C39 1.533(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.403(9) . ?
C38 C43 1.527(11) . ?
C39 C40 1.549(8) . ?
C39 C41 1.545(8) . ?
C39 C42 1.556(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.507(11) . ?
C44 C45 1.405(11) . ?
C44 C49 1.407(9) . ?
C45 C46 1.392(11) . ?
C46 C47 1.385(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(12) . ?
C48 C49 1.375(12) . ?
C49 H49 0.9500 . ?
C54 C79 1.405(17) . ?
C54 C85 1.382(17) . ?
C54 C95 1.510(11) . ?
C55 C84 1.376(14) . ?
C55 C86 1.390(12) . ?
C56 C84 1.365(13) . ?
C56 C87 1.360(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.499(11) . ?
C59 C60 1.388(9) . ?
C59 C64 1.386(12) . ?
C60 C61 1.377(13) . ?
C61 C62 1.352(14) . ?
C62 C63 1.362(12) . ?
C63 C64 1.392(13) . ?
C65 C66 1.516(9) . ?
C66 C67 1.353(12) . ?
C66 C71 1.380(11) . ?
C67 C68 1.402(10) . ?
C68 C69 1.379(12) . ?
C69 C70 1.326(13) . ?
C70 C71 1.397(10) . ?
C72 H72 1.0000 . ?
C72 C73 1.382(12) . ?
C72 C74 1.358(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C76 1.497(14) . ?
C76 H76 1.0000 . ?
C76 C77 1.539(14) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C80 1.541(19) . ?
C78 C82 1.467(18) . ?
C79 C88 1.384(15) . ?
C81 C93 1.382(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C83 C84 1.498(10) . ?
C85 C89 1.401(14) . ?
C86 C90 1.348(15) . ?
C87 C90 1.350(15) . ?
C88 C91 1.452(17) . ?
C89 C91 1.403(17) . ?
C92 C93 1.365(13) . ?
C107 C108 1.502(10) . ?
C108 C109 1.409(10) . ?
C108 C113 1.382(11) . ?
C109 C110 1.377(11) . ?
C110 C111 1.360(12) . ?
C111 C112 1.386(12) . ?
C112 C113 1.361(10) . ?
C03D H03D 0.9800 . ?
C03D H03E 0.9800 . ?
C03D H03F 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C51 1.473(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C51 1.466(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C51 1.470(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.35(3) . ?
C20 C22 1.32(3) . ?
C20 C51 1.63(3) . ?
C22 H22 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C52 1.567(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 C25 1.38(2) . ?
C24 C52 1.55(2) . ?
C25 H25 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C52 1.563(13) . ?
C52 C53 1.562(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
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
O00E Ti1 Ti2 37.57(13) . . ?
O00E Ti1 O00N 87.3(2) . . ?
O00E Ti1 O2 166.88(18) . . ?
O00E Ti1 O7 78.11(18) . . ?
O00I Ti1 Ti2 134.34(16) . . ?
O00I Ti1 O00E 98.5(2) . . ?
O00I Ti1 O00K 97.2(2) . . ?
O00I Ti1 O00N 91.1(2) . . ?
O00I Ti1 O2 89.95(19) . . ?
O00I Ti1 O7 171.9(2) . . ?
O00K Ti1 Ti2 99.36(17) . . ?
O00K Ti1 O00E 96.4(2) . . ?
O00K Ti1 O00N 170.3(2) . . ?
O00K Ti1 O2 92.4(2) . . ?
O00K Ti1 O7 90.55(19) . . ?
O00N Ti1 Ti2 78.12(15) . . ?
O00N Ti1 O7 81.40(18) . . ?
O2 Ti1 Ti2 131.19(12) . . ?
O2 Ti1 O00N 82.5(2) . . ?
O2 Ti1 O7 92.17(17) . . ?
O7 Ti1 Ti2 41.03(13) . . ?
O00A Ti2 Ti1 127.21(16) 2_666 . ?
O00A Ti2 O00E 94.5(2) 2_666 . ?
O00A Ti2 O00T 99.7(2) 2_666 . ?
O00A Ti2 O7 163.74(19) 2_666 . ?
O00A Ti2 O18 87.1(2) 2_666 . ?
O00A Ti2 O50 99.8(2) 2_666 . ?
O00E Ti2 Ti1 35.47(13) . . ?
O00E Ti2 O7 75.53(17) . . ?
O00E Ti2 O18 84.59(18) . . ?
O00T Ti2 Ti1 127.48(16) . . ?
O00T Ti2 O00E 162.6(2) . . ?
O00T Ti2 O7 88.27(19) . . ?
O00T Ti2 O18 86.09(19) . . ?
O7 Ti2 Ti1 40.52(11) . . ?
O7 Ti2 O18 79.30(18) . . ?
O18 Ti2 Ti1 75.49(14) . . ?
O50 Ti2 Ti1 97.31(16) . . ?
O50 Ti2 O00E 91.21(19) . . ?
O50 Ti2 O00T 96.23(19) . . ?
O50 Ti2 O7 93.3(2) . . ?
O50 Ti2 O18 172.2(2) . . ?
O00B Ti3 O00F 90.4(2) . . ?
O00B Ti3 O00G 160.3(2) . . ?
O00B Ti3 O00J 96.9(2) . . ?
O00B Ti3 O00Q 86.79(19) . . ?
O00F Ti3 O00G 82.5(2) . . ?
O00F Ti3 O00J 165.5(2) . . ?
O00F Ti3 O00Q 89.24(19) . . ?
O00G Ti3 O00Q 74.82(19) . . ?
O00J Ti3 O00G 86.5(2) . . ?
O00J Ti3 O00Q 78.8(2) . . ?
O7 Ti3 O00B 103.5(2) . . ?
O7 Ti3 O00F 95.28(18) . . ?
O7 Ti3 O00G 95.47(19) . . ?
O7 Ti3 O00J 95.1(2) . . ?
O7 Ti3 O00Q 168.7(2) . . ?
O00B Ti4 Ti5 37.74(12) . . ?
O00B Ti4 O00X 70.7(2) . . ?
O00T Ti4 Ti5 123.74(18) . . ?
O00T Ti4 O00B 88.7(2) . . ?
O00T Ti4 O00X 159.1(3) . . ?
O00T Ti4 O00Y 93.0(2) . . ?
O00T Ti4 O017 102.6(3) . . ?
O00T Ti4 O19 91.0(2) . . ?
O00X Ti4 Ti5 35.44(16) . . ?
O00Y Ti4 Ti5 97.7(2) . . ?
O00Y Ti4 O00B 86.5(2) . . ?
O00Y Ti4 O00X 89.5(2) . . ?
O017 Ti4 Ti5 131.5(3) . . ?
O017 Ti4 O00B 168.7(3) . . ?
O017 Ti4 O00X 98.0(3) . . ?
O017 Ti4 O00Y 93.0(3) . . ?
O017 Ti4 O19 92.5(3) . . ?
O19 Ti4 Ti5 74.63(18) . . ?
O19 Ti4 O00B 87.1(2) . . ?
O19 Ti4 O00X 84.4(2) . . ?
O19 Ti4 O00Y 172.3(3) . . ?
O00B Ti5 Ti4 40.21(15) . . ?
O00B Ti5 O00W 90.7(2) . . ?
O00B Ti5 O1 86.21(19) . . ?
O00B Ti5 O20 86.73(19) . . ?
O00W Ti5 Ti4 104.97(19) . . ?
O00W Ti5 O1 89.2(2) . . ?
O00W Ti5 O20 171.7(2) . . ?
O00X Ti5 Ti4 40.78(16) . . ?
O00X Ti5 O00B 78.2(2) . . ?
O00X Ti5 O00W 94.7(2) . . ?
O00X Ti5 O1 163.9(2) . . ?
O00X Ti5 O20 92.5(2) . . ?
O1 Ti5 Ti4 123.18(13) . . ?
O013 Ti5 Ti4 138.6(3) . . ?
O013 Ti5 O00B 177.9(3) . . ?
O013 Ti5 O00W 91.4(2) . . ?
O013 Ti5 O00X 101.3(3) . . ?
O013 Ti5 O1 94.2(3) . . ?
O013 Ti5 O20 91.2(2) . . ?
O20 Ti5 Ti4 77.98(17) . . ?
O20 Ti5 O1 82.7(2) . . ?
C11 O00A Ti2 160.1(4) . 2_666 ?
Ti3 O00B Ti4 121.4(2) . . ?
Ti3 O00B Ti5 133.0(3) . . ?
Ti5 O00B Ti4 102.0(2) . . ?
Ti1 O00E Ti2 107.0(2) . . ?
C03T O00E Ti1 133.3(5) . . ?
C03T O00E Ti2 119.0(5) . . ?
C107 O00F Ti3 134.3(5) . . ?
C58 O00G Ti3 134.4(4) . . ?
C17 O00I Ti1 157.7(5) . . ?
C95 O00J Ti3 131.8(5) . . ?
C33 O00K Ti1 152.2(4) . . ?
C83 O00N Ti1 128.3(5) . . ?
C65 O00Q Ti3 134.6(5) . . ?
Ti4 O00T Ti2 150.8(3) . . ?
C65 O00W Ti5 131.6(5) . . ?
Ti5 O00X Ti4 103.8(2) . . ?
C76 O00X Ti4 130.6(7) . . ?
C76 O00X Ti5 124.8(7) . . ?
C95 O00Y Ti4 126.0(5) . . ?
C107 O1 Ti5 134.2(5) . . ?
C58 O2 Ti1 134.1(5) . . ?
Ti1 O7 Ti2 98.45(17) . . ?
Ti3 O7 Ti1 132.4(3) . . ?
Ti3 O7 Ti2 128.5(2) . . ?
C72 O013 Ti5 171.0(10) . . ?
C78 O017 Ti4 145.8(7) . . ?
C83 O18 Ti2 129.5(5) . . ?
C01L O19 Ti4 131.2(5) . . ?
C01L O20 Ti5 127.3(5) . . ?
C45 O50 Ti2 136.3(4) . . ?
C27 C1 C4 110.6(9) . . ?
C27 C1 C5 114.2(8) . . ?
C3 C1 C27 109.6(8) . . ?
C3 C1 C4 106.5(10) . . ?
C3 C1 C5 110.2(10) . . ?
C5 C1 C4 105.4(8) . . ?
O19 C01L O20 127.4(7) . . ?
O19 C01L C01V 116.0(8) . . ?
O20 C01L C01V 116.7(8) . . ?
C02C C01V C01L 123.9(8) . . ?
C02C C01V C02Q 115.6(7) . . ?
C02Q C01V C01L 120.5(8) . . ?
F23 C02C C01V 120.0(6) . . ?
F23 C02C C81 115.3(8) . . ?
C01V C02C C81 124.7(9) . . ?
F22 C02Q C01V 122.2(7) . . ?
F22 C02Q C92 116.6(8) . . ?
C92 C02Q C01V 121.2(9) . . ?
O00E C03T C03D 113.0(8) . . ?
O00E C03T C114 155.2(18) . . ?
C03Y C03T O00E 113.1(8) . . ?
C03Y C03T C03D 111.4(9) . . ?
C03Y C03T C114 89.2(17) . . ?
C03T C03Y H03A 109.5 . . ?
C03T C03Y H03B 109.5 . . ?
C03T C03Y H03C 109.5 . . ?
H03A C03Y H03B 109.5 . . ?
H03A C03Y H03C 109.5 . . ?
H03B C03Y H03C 109.5 . . ?
C10 C9 H9 118.5 . . ?
C10 C9 C27 122.9(8) . . ?
C27 C9 H9 118.5 . . ?
C9 C10 C15 119.3(7) . . ?
C11 C10 C9 118.3(7) . . ?
C11 C10 C15 122.4(7) . . ?
O00A C11 C10 120.0(6) . . ?
O00A C11 C12 118.3(6) . . ?
C10 C11 C12 121.8(7) . . ?
C11 C12 C14 119.7(7) . . ?
C13 C12 C11 117.1(7) . . ?
C13 C12 C14 123.1(6) . . ?
C12 C13 H13 118.2 . . ?
C27 C13 C12 123.7(7) . . ?
C27 C13 H13 118.2 . . ?
C12 C14 H14A 108.8 . . ?
C12 C14 H14B 108.8 . . ?
C12 C14 C46 113.7(6) . 2_666 ?
H14A C14 H14B 107.7 . . ?
C46 C14 H14A 108.8 2_666 . ?
C46 C14 H14B 108.8 2_666 . ?
C10 C15 H15A 108.8 . . ?
C10 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C10 113.9(8) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 C23 111.4(10) . . ?
C22 C16 C15 117.1(12) . . ?
C22 C16 C17 120.3(11) . . ?
C23 C16 C15 126.1(9) . . ?
O00I C17 C16 117.2(8) . . ?
O00I C17 C18 121.4(7) . . ?
C18 C17 C16 121.4(8) . . ?
C17 C18 C57 121.9(7) . . ?
C17 C18 C19 110.0(11) . . ?
C17 C18 C25 123.3(10) . . ?
C19 C18 C57 126.7(11) . . ?
C25 C18 C57 113.2(10) . . ?
C9 C27 C1 123.6(7) . . ?
C13 C27 C1 120.1(7) . . ?
C13 C27 C9 116.1(8) . . ?
C48 C29 C26 105.9(10) . . ?
C48 C29 C31 112.2(10) . . ?
C48 C29 C32 113.9(10) . . ?
C48 C29 C21 113.8(10) . . ?
C48 C29 C28 115.0(10) . . ?
C48 C29 C30 102.9(10) . . ?
C31 C29 C26 105.2(14) . . ?
C32 C29 C26 100.3(15) . . ?
C32 C29 C31 117.5(15) . . ?
C21 C29 C30 98.5(16) . . ?
C28 C29 C21 120.0(14) . . ?
C28 C29 C30 102.4(15) . . ?
O00K C33 C34 120.1(7) . . ?
O00K C33 C38 118.9(7) . . ?
C38 C33 C34 121.0(6) . . ?
C33 C34 C57 120.6(6) . . ?
C35 C34 C33 118.5(7) . . ?
C35 C34 C57 120.8(8) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.9(8) . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C37 116.6(7) . . ?
C35 C36 C39 121.1(8) . . ?
C37 C36 C39 122.2(7) . . ?
C36 C37 H37 118.4 . . ?
C36 C37 C38 123.2(8) . . ?
C38 C37 H37 118.4 . . ?
C33 C38 C37 117.5(7) . . ?
C33 C38 C43 120.7(6) . . ?
C37 C38 C43 121.8(7) . . ?
C36 C39 C40 111.3(7) . . ?
C36 C39 C41 107.1(6) . . ?
C36 C39 C42 110.2(7) . . ?
C40 C39 C42 109.7(7) . . ?
C41 C39 C40 110.7(8) . . ?
C41 C39 C42 107.8(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 108.8 . . ?
C38 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C38 113.8(6) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C45 C44 C43 122.3(6) . . ?
C45 C44 C49 117.0(8) . . ?
C49 C44 C43 120.7(7) . . ?
O50 C45 C44 118.9(7) . . ?
O50 C45 C46 121.2(7) . . ?
C46 C45 C44 119.9(6) . . ?
C45 C46 C14 121.5(6) . 2_666 ?
C47 C46 C14 118.1(8) . 2_666 ?
C47 C46 C45 120.4(8) . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(8) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C29 120.9(8) . . ?
C49 C48 C29 122.8(8) . . ?
C49 C48 C47 116.4(6) . . ?
C44 C49 H49 117.8 . . ?
C48 C49 C44 124.4(8) . . ?
C48 C49 H49 117.8 . . ?
C79 C54 C95 120.8(11) . . ?
C85 C54 C79 118.7(10) . . ?
C85 C54 C95 120.3(11) . . ?
F1 C55 C84 122.3(8) . . ?
F1 C55 C86 116.7(10) . . ?
C84 C55 C86 121.0(10) . . ?
F12 C56 C84 121.3(7) . . ?
C87 C56 F12 116.8(10) . . ?
C87 C56 C84 121.8(10) . . ?
C18 C57 H57A 108.3 . . ?
C18 C57 H57B 108.3 . . ?
C34 C57 C18 116.0(7) . . ?
C34 C57 H57A 108.3 . . ?
C34 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
O00G C58 C59 115.7(6) . . ?
O2 C58 O00G 125.9(7) . . ?
O2 C58 C59 118.4(7) . . ?
C60 C59 C58 122.0(8) . . ?
C64 C59 C58 120.6(6) . . ?
C64 C59 C60 117.3(8) . . ?
F6 C60 C59 120.5(8) . . ?
F6 C60 C61 119.3(7) . . ?
C61 C60 C59 120.1(9) . . ?
F5 C61 C60 118.6(9) . . ?
C62 C61 F5 119.8(9) . . ?
C62 C61 C60 121.6(7) . . ?
F4 C62 C61 119.8(8) . . ?
F4 C62 C63 120.0(10) . . ?
C61 C62 C63 120.2(9) . . ?
F3 C63 C62 120.2(10) . . ?
F3 C63 C64 121.0(8) . . ?
C62 C63 C64 118.8(10) . . ?
F2 C64 C59 122.4(8) . . ?
F2 C64 C63 115.6(8) . . ?
C59 C64 C63 121.9(7) . . ?
O00Q C65 O00W 127.0(6) . . ?
O00Q C65 C66 117.4(7) . . ?
O00W C65 C66 115.6(6) . . ?
C67 C66 C65 121.2(7) . . ?
C67 C66 C71 116.9(7) . . ?
C71 C66 C65 121.8(8) . . ?
F7 C67 C66 121.9(6) . . ?
F7 C67 C68 115.5(8) . . ?
C66 C67 C68 122.6(8) . . ?
F8 C68 C67 120.6(8) . . ?
F8 C68 C69 121.0(7) . . ?
C69 C68 C67 118.4(9) . . ?
F9 C69 C68 118.6(9) . . ?
C70 C69 F9 121.3(8) . . ?
C70 C69 C68 120.2(7) . . ?
F10 C70 C71 119.1(9) . . ?
C69 C70 F10 120.1(7) . . ?
C69 C70 C71 120.7(8) . . ?
F11 C71 C66 121.9(7) . . ?
F11 C71 C70 117.0(8) . . ?
C66 C71 C70 121.1(9) . . ?
O013 C72 H72 97.0 . . ?
C73 C72 O013 116.1(10) . . ?
C73 C72 H72 97.0 . . ?
C74 C72 O013 114.8(9) . . ?
C74 C72 H72 97.0 . . ?
C74 C72 C73 124.7(16) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
O00X C76 C75 107.6(8) . . ?
O00X C76 H76 109.6 . . ?
O00X C76 C77 107.3(8) . . ?
C75 C76 H76 109.6 . . ?
C75 C76 C77 113.1(11) . . ?
C77 C76 H76 109.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O017 C78 H78 110.8 . . ?
O017 C78 C80 111.3(10) . . ?
C80 C78 H78 110.8 . . ?
C82 C78 O017 111.9(13) . . ?
C82 C78 H78 110.8 . . ?
C82 C78 C80 100.8(13) . . ?
F13 C79 C54 121.5(10) . . ?
F13 C79 C88 114.3(13) . . ?
C88 C79 C54 124.0(13) . . ?
F24 C81 C02C 121.7(8) . . ?
F24 C81 C93 119.9(7) . . ?
C02C C81 C93 118.3(9) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O00N C83 O18 127.4(6) . . ?
O00N C83 C84 116.2(8) . . ?
O18 C83 C84 116.3(8) . . ?
C55 C84 C83 122.3(9) . . ?
C56 C84 C55 116.5(8) . . ?
C56 C84 C83 121.2(9) . . ?
F65 C85 C54 120.3(10) . . ?
F65 C85 C89 116.4(12) . . ?
C54 C85 C89 123.3(13) . . ?
F75 C86 C55 119.8(11) . . ?
C90 C86 F75 119.4(9) . . ?
C90 C86 C55 120.8(11) . . ?
C56 C87 F15 119.5(11) . . ?
C90 C87 F15 118.8(8) . . ?
C90 C87 C56 121.7(11) . . ?
F16 C88 C79 122.9(13) . . ?
F16 C88 C91 124.0(11) . . ?
C79 C88 C91 112.7(13) . . ?
F30 C89 C85 123.4(13) . . ?
F30 C89 C91 122.0(10) . . ?
C91 C89 C85 114.2(12) . . ?
F14 C90 C86 121.0(10) . . ?
F14 C90 C87 120.6(11) . . ?
C86 C90 C87 118.2(9) . . ?
F29 C91 C88 113.7(13) . . ?
F29 C91 C89 119.7(12) . . ?
C89 C91 C88 126.6(10) . . ?
F25 C92 C02Q 118.7(9) . . ?
F25 C92 C93 120.2(7) . . ?
C93 C92 C02Q 121.1(9) . . ?
F26 C93 C81 119.6(9) . . ?
F26 C93 C92 121.4(9) . . ?
C92 C93 C81 119.0(8) . . ?
O00J C95 O00Y 125.9(6) . . ?
O00J C95 C54 116.8(8) . . ?
O00Y C95 C54 117.3(8) . . ?
O00F C107 C108 114.7(6) . . ?
O1 C107 O00F 125.0(7) . . ?
O1 C107 C108 120.3(6) . . ?
C109 C108 C107 121.0(7) . . ?
C113 C108 C107 122.7(6) . . ?
C113 C108 C109 116.2(7) . . ?
F17 C109 C108 121.2(7) . . ?
F17 C109 C110 118.0(7) . . ?
C110 C109 C108 120.8(8) . . ?
F18 C110 C109 118.0(8) . . ?
F18 C110 C111 120.8(7) . . ?
C111 C110 C109 121.1(7) . . ?
F19 C111 C110 120.5(8) . . ?
F19 C111 C112 120.3(9) . . ?
C110 C111 C112 119.2(7) . . ?
F20 C112 C111 118.8(7) . . ?
F20 C112 C113 121.4(7) . . ?
C113 C112 C111 119.8(8) . . ?
F21 C113 C108 121.1(6) . . ?
F21 C113 C112 116.0(7) . . ?
C112 C113 C108 122.9(7) . . ?
C03T C03D H03D 109.5 . . ?
C03T C03D H03E 109.5 . . ?
C03T C03D H03F 109.5 . . ?
H03D C03D H03E 109.5 . . ?
H03D C03D H03F 109.5 . . ?
H03E C03D H03F 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C51 C6 H6A 109.5 . . ?
C51 C6 H6B 109.5 . . ?
C51 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C51 C7 H7A 109.5 . . ?
C51 C7 H7B 109.5 . . ?
C51 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C51 C8 H8A 109.5 . . ?
C51 C8 H8B 109.5 . . ?
C51 C8 H8C 109.5 . . ?
C18 C19 H19 116.3 . . ?
C20 C19 C18 127(2) . . ?
C20 C19 H19 116.3 . . ?
C19 C20 C51 114(2) . . ?
C22 C20 C19 120(2) . . ?
C22 C20 C51 126.2(19) . . ?
C16 C22 H22 121.1 . . ?
C20 C22 C16 117.8(18) . . ?
C20 C22 H22 121.1 . . ?
C29 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C29 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C51 C20 104.5(17) . . ?
C7 C51 C6 109(2) . . ?
C7 C51 C8 97(2) . . ?
C7 C51 C20 109.4(17) . . ?
C8 C51 C6 119(2) . . ?
C8 C51 C20 117.7(17) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C52 C2 H2A 109.5 . . ?
C52 C2 H2B 109.5 . . ?
C52 C2 H2C 109.5 . . ?
C29 C21 H21A 109.5 . . ?
C29 C21 H21B 109.5 . . ?
C29 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C23 H23 117.0 . . ?
C24 C23 C16 126.1(14) . . ?
C24 C23 H23 117.0 . . ?
C23 C24 C25 118.5(15) . . ?
C23 C24 C52 117.3(14) . . ?
C25 C24 C52 123.7(16) . . ?
C18 C25 H25 121.7 . . ?
C24 C25 C18 116.7(16) . . ?
C24 C25 H25 121.7 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
C24 C52 C2 107.8(14) . . ?
C24 C52 C50 106.0(13) . . ?
C24 C52 C53 110.2(13) . . ?
C50 C52 C2 114.8(15) . . ?
C53 C52 C2 115.3(14) . . ?
C53 C52 C50 102.4(14) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C03T C114 H11A 109.5 . . ?
C03T C114 H11B 109.5 . . ?
C03T C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82B 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
Ti1 Ti2 O00T Ti4 -71.2(6) . . . . ?
Ti1 Ti2 O50 C45 -83.9(7) . . . . ?
Ti1 O00E C03T C03Y -93.2(9) . . . . ?
Ti1 O00E C03T C03D 34.4(12) . . . . ?
Ti1 O00E C03T C114 59(4) . . . . ?
Ti1 O00I C17 C16 162.0(9) . . . . ?
Ti1 O00I C17 C18 -19.9(18) . . . . ?
Ti1 O00K C33 C34 50.9(14) . . . . ?
Ti1 O00K C33 C38 -130.1(9) . . . . ?
Ti1 O00N C83 O18 -13.8(13) . . . . ?
Ti1 O00N C83 C84 163.7(6) . . . . ?
Ti1 O2 C58 O00G 7.5(10) . . . . ?
Ti1 O2 C58 C59 -174.0(4) . . . . ?
Ti2 Ti1 O00I C17 -118.8(12) . . . . ?
Ti2 Ti1 O00K C33 119.2(10) . . . . ?
Ti2 O00A C11 C10 132.2(12) 2_666 . . . ?
Ti2 O00A C11 C12 -48.2(17) 2_666 . . . ?
Ti2 O00E C03T C03Y 97.7(9) . . . . ?
Ti2 O00E C03T C03D -134.7(7) . . . . ?
Ti2 O00E C03T C114 -110(4) . . . . ?
Ti2 O18 C83 O00N 13.8(13) . . . . ?
Ti2 O18 C83 C84 -163.7(6) . . . . ?
Ti2 O50 C45 C44 115.3(7) . . . . ?
Ti2 O50 C45 C46 -64.9(10) . . . . ?
Ti3 O00F C107 O1 -20.8(10) . . . . ?
Ti3 O00F C107 C108 159.4(4) . . . . ?
Ti3 O00G C58 O2 18.0(11) . . . . ?
Ti3 O00G C58 C59 -160.6(5) . . . . ?
Ti3 O00J C95 O00Y -17.5(16) . . . . ?
Ti3 O00J C95 C54 161.7(7) . . . . ?
Ti3 O00Q C65 O00W 19.0(15) . . . . ?
Ti3 O00Q C65 C66 -161.6(6) . . . . ?
Ti4 O00X C76 C75 69.7(11) . . . . ?
Ti4 O00X C76 C77 -52.3(12) . . . . ?
Ti4 O00Y C95 O00J -27.9(16) . . . . ?
Ti4 O00Y C95 C54 152.9(8) . . . . ?
Ti4 O017 C78 C80 -26.2(18) . . . . ?
Ti4 O017 C78 C82 -138.1(12) . . . . ?
Ti4 O19 C01L O20 15.9(11) . . . . ?
Ti4 O19 C01L C01V -164.5(5) . . . . ?
Ti5 Ti4 O00T Ti2 25.2(7) . . . . ?
Ti5 Ti4 O017 C78 -146.3(11) . . . . ?
Ti5 O00W C65 O00Q -18.9(15) . . . . ?
Ti5 O00W C65 C66 161.7(6) . . . . ?
Ti5 O00X C76 C75 -98.6(11) . . . . ?
Ti5 O00X C76 C77 139.3(8) . . . . ?
Ti5 O1 C107 O00F 22.4(11) . . . . ?
Ti5 O1 C107 C108 -157.8(5) . . . . ?
Ti5 O20 C01L O19 -4.3(11) . . . . ?
Ti5 O20 C01L C01V 176.1(4) . . . . ?
F1 C55 C84 C56 -178.8(10) . . . . ?
F1 C55 C84 C83 2.1(16) . . . . ?
F1 C55 C86 F75 -0.3(17) . . . . ?
F1 C55 C86 C90 176.9(10) . . . . ?
F3 C63 C64 F2 2.4(16) . . . . ?
F3 C63 C64 C59 178.5(10) . . . . ?
F4 C62 C63 F3 1.2(18) . . . . ?
F4 C62 C63 C64 -178.7(10) . . . . ?
F5 C61 C62 F4 -0.9(17) . . . . ?
F5 C61 C62 C63 -179.9(10) . . . . ?
F6 C60 C61 F5 1.9(13) . . . . ?
F6 C60 C61 C62 -179.0(9) . . . . ?
F7 C67 C68 F8 1.5(13) . . . . ?
F7 C67 C68 C69 -177.6(8) . . . . ?
F8 C68 C69 F9 1.2(14) . . . . ?
F8 C68 C69 C70 -178.4(9) . . . . ?
F9 C69 C70 F10 2.1(15) . . . . ?
F9 C69 C70 C71 179.4(9) . . . . ?
F10 C70 C71 F11 -1.7(14) . . . . ?
F10 C70 C71 C66 176.5(9) . . . . ?
F12 C56 C84 C55 178.6(10) . . . . ?
F12 C56 C84 C83 -2.3(15) . . . . ?
F12 C56 C87 F15 -0.6(16) . . . . ?
F12 C56 C87 C90 179.6(10) . . . . ?
F13 C79 C88 F16 6.0(19) . . . . ?
F13 C79 C88 C91 179.6(10) . . . . ?
F15 C87 C90 F14 -2.1(17) . . . . ?
F15 C87 C90 C86 -177.6(11) . . . . ?
F16 C88 C91 F29 -2.8(19) . . . . ?
F16 C88 C91 C89 178.7(13) . . . . ?
F17 C109 C110 F18 3.2(10) . . . . ?
F17 C109 C110 C111 -179.5(7) . . . . ?
F18 C110 C111 F19 -2.2(12) . . . . ?
F18 C110 C111 C112 179.3(7) . . . . ?
F19 C111 C112 F20 -2.1(11) . . . . ?
F19 C111 C112 C113 179.8(7) . . . . ?
F20 C112 C113 F21 1.2(10) . . . . ?
F20 C112 C113 C108 -178.2(7) . . . . ?
F22 C02Q C92 F25 0.1(15) . . . . ?
F22 C02Q C92 C93 179.9(9) . . . . ?
F23 C02C C81 F24 0.7(13) . . . . ?
F23 C02C C81 C93 -180.0(8) . . . . ?
F24 C81 C93 F26 -0.7(16) . . . . ?
F24 C81 C93 C92 179.8(9) . . . . ?
F25 C92 C93 F26 0.0(17) . . . . ?
F25 C92 C93 C81 179.4(10) . . . . ?
F30 C89 C91 F29 -5.7(19) . . . . ?
F30 C89 C91 C88 172.7(12) . . . . ?
F65 C85 C89 F30 2.7(19) . . . . ?
F65 C85 C89 C91 175.3(11) . . . . ?
F75 C86 C90 F14 3.0(18) . . . . ?
F75 C86 C90 C87 178.5(11) . . . . ?
O00A Ti2 O00T Ti4 134.1(6) 2_666 . . . ?
O00A Ti2 O50 C45 46.0(7) 2_666 . . . ?
O00A C11 C12 C13 177.9(7) . . . . ?
O00A C11 C12 C14 -4.8(11) . . . . ?
O00B Ti3 O7 Ti1 -155.8(3) . . . . ?
O00B Ti3 O7 Ti2 35.4(3) . . . . ?
O00B Ti4 O00T Ti2 40.1(6) . . . . ?
O00B Ti4 O017 C78 -162.0(11) . . . . ?
O00E Ti1 O00I C17 -105.8(13) . . . . ?
O00E Ti1 O00K C33 81.4(11) . . . . ?
O00E Ti2 O00T Ti4 -81.7(9) . . . . ?
O00E Ti2 O50 C45 -48.8(7) . . . . ?
O00F Ti3 O00B Ti4 -160.1(2) . . . . ?
O00F Ti3 O00B Ti5 45.3(3) . . . . ?
O00F Ti3 O7 Ti1 -64.2(3) . . . . ?
O00F Ti3 O7 Ti2 127.0(3) . . . . ?
O00F C107 C108 C109 -161.5(6) . . . . ?
O00F C107 C108 C113 15.2(10) . . . . ?
O00G Ti3 O00B Ti4 131.7(5) . . . . ?
O00G Ti3 O00B Ti5 -23.0(7) . . . . ?
O00G Ti3 O7 Ti1 18.8(3) . . . . ?
O00G Ti3 O7 Ti2 -150.0(3) . . . . ?
O00G C58 C59 C60 -32.4(10) . . . . ?
O00G C58 C59 C64 142.7(8) . . . . ?
O00I Ti1 O00K C33 -18.0(11) . . . . ?
O00I C17 C18 C57 -3.2(12) . . . . ?
O00I C17 C18 C19 164.2(11) . . . . ?
O00I C17 C18 C25 -167.4(10) . . . . ?
O00J Ti3 O00B Ti4 32.5(3) . . . . ?
O00J Ti3 O00B Ti5 -122.2(3) . . . . ?
O00J Ti3 O7 Ti1 105.8(3) . . . . ?
O00J Ti3 O7 Ti2 -63.0(3) . . . . ?
O00K Ti1 O00I C17 -8.1(13) . . . . ?
O00K C33 C34 C35 -179.0(6) . . . . ?
O00K C33 C34 C57 3.5(11) . . . . ?
O00K C33 C38 C37 -177.8(6) . . . . ?
O00K C33 C38 C43 1.5(10) . . . . ?
O00N Ti1 O00I C17 166.8(13) . . . . ?
O00N C83 C84 C55 148.2(9) . . . . ?
O00N C83 C84 C56 -30.8(13) . . . . ?
O00Q Ti3 O00B Ti4 110.7(2) . . . . ?
O00Q Ti3 O00B Ti5 -43.9(3) . . . . ?
O00Q Ti3 O7 Ti1 49.1(13) . . . . ?
O00Q Ti3 O7 Ti2 -119.7(11) . . . . ?
O00Q C65 C66 C67 -33.6(13) . . . . ?
O00Q C65 C66 C71 149.4(9) . . . . ?
O00T Ti2 O50 C45 147.0(7) . . . . ?
O00T Ti4 O017 C78 16.8(12) . . . . ?
O00W C65 C66 C67 145.8(9) . . . . ?
O00W C65 C66 C71 -31.1(13) . . . . ?
O00X Ti4 O00T Ti2 30.0(10) . . . . ?
O00X Ti4 O017 C78 -159.4(11) . . . . ?
O00Y Ti4 O00T Ti2 126.6(6) . . . . ?
O00Y Ti4 O017 C78 110.6(12) . . . . ?
O1 C107 C108 C109 18.6(10) . . . . ?
O1 C107 C108 C113 -164.7(7) . . . . ?
O2 Ti1 O00I C17 84.3(13) . . . . ?
O2 Ti1 O00K C33 -108.3(10) . . . . ?
O2 C58 C59 C60 148.9(7) . . . . ?
O2 C58 C59 C64 -36.0(10) . . . . ?
O7 Ti1 O00K C33 159.5(10) . . . . ?
O7 Ti2 O00T Ti4 -60.1(6) . . . . ?
O7 Ti2 O50 C45 -124.4(7) . . . . ?
O7 Ti3 O00B Ti4 -64.5(3) . . . . ?
O7 Ti3 O00B Ti5 140.8(3) . . . . ?
O017 Ti4 O00T Ti2 -139.7(6) . . . . ?
O18 Ti2 O00T Ti4 -139.5(6) . . . . ?
O18 C83 C84 C55 -34.0(13) . . . . ?
O18 C83 C84 C56 147.0(9) . . . . ?
O19 Ti4 O00T Ti2 -46.9(6) . . . . ?
O19 Ti4 O017 C78 -74.8(12) . . . . ?
O19 C01L C01V C02C -20.8(11) . . . . ?
O19 C01L C01V C02Q 158.4(7) . . . . ?
O20 C01L C01V C02C 158.8(8) . . . . ?
O20 C01L C01V C02Q -21.9(11) . . . . ?
O50 Ti2 O00T Ti4 33.0(6) . . . . ?
O50 C45 C46 C14 -8.6(11) . . . 2_666 ?
O50 C45 C46 C47 172.9(7) . . . . ?
C01L C01V C02C F23 -3.1(12) . . . . ?
C01L C01V C02C C81 174.5(8) . . . . ?
C01L C01V C02Q F22 3.1(13) . . . . ?
C01L C01V C02Q C92 -174.6(8) . . . . ?
C01V C02C C81 F24 -177.0(8) . . . . ?
C01V C02C C81 C93 2.3(15) . . . . ?
C01V C02Q C92 F25 177.9(9) . . . . ?
C01V C02Q C92 C93 -2.3(16) . . . . ?
C02C C01V C02Q F22 -177.6(8) . . . . ?
C02C C01V C02Q C92 4.7(13) . . . . ?
C02C C81 C93 F26 179.9(9) . . . . ?
C02C C81 C93 C92 0.5(15) . . . . ?
C02Q C01V C02C F23 177.6(7) . . . . ?
C02Q C01V C02C C81 -4.8(13) . . . . ?
C02Q C92 C93 F26 -179.8(10) . . . . ?
C02Q C92 C93 C81 -0.4(16) . . . . ?
C9 C10 C11 O00A -177.5(7) . . . . ?
C9 C10 C11 C12 3.0(13) . . . . ?
C9 C10 C15 C16 -47.6(11) . . . . ?
C10 C9 C27 C1 174.7(9) . . . . ?
C10 C9 C27 C13 -1.3(14) . . . . ?
C10 C11 C12 C13 -2.5(12) . . . . ?
C10 C11 C12 C14 174.8(7) . . . . ?
C10 C15 C16 C17 103.1(9) . . . . ?
C10 C15 C16 C22 -93.9(14) . . . . ?
C10 C15 C16 C23 -58.6(13) . . . . ?
C11 C10 C15 C16 130.4(9) . . . . ?
C11 C12 C13 C27 0.1(13) . . . . ?
C11 C12 C14 C46 86.8(8) . . . 2_666 ?
C12 C13 C27 C1 -174.4(8) . . . . ?
C12 C13 C27 C9 1.7(14) . . . . ?
C13 C12 C14 C46 -96.1(9) . . . 2_666 ?
C14 C12 C13 C27 -177.1(8) . . . . ?
C14 C46 C47 C48 -177.0(7) 2_666 . . . ?
C15 C10 C11 O00A 4.5(12) . . . . ?
C15 C10 C11 C12 -175.1(8) . . . . ?
C15 C16 C17 O00I 2.2(12) . . . . ?
C15 C16 C17 C18 -175.8(8) . . . . ?
C15 C16 C22 C20 -177.1(18) . . . . ?
C15 C16 C23 C24 178.3(14) . . . . ?
C16 C17 C18 C57 174.8(8) . . . . ?
C16 C17 C18 C19 -17.8(14) . . . . ?
C16 C17 C18 C25 10.5(15) . . . . ?
C16 C23 C24 C25 -17(3) . . . . ?
C16 C23 C24 C52 171.0(14) . . . . ?
C17 C16 C22 C20 -14(3) . . . . ?
C17 C16 C23 C24 15(2) . . . . ?
C17 C18 C57 C34 87.4(9) . . . . ?
C17 C18 C19 C20 9(3) . . . . ?
C17 C18 C25 C24 -10(2) . . . . ?
C18 C19 C20 C22 -3(4) . . . . ?
C18 C19 C20 C51 175.2(18) . . . . ?
C27 C9 C10 C11 -1.0(14) . . . . ?
C27 C9 C10 C15 177.1(8) . . . . ?
C29 C48 C49 C44 174.1(9) . . . . ?
C33 C34 C35 C36 -3.5(12) . . . . ?
C33 C34 C57 C18 -94.7(9) . . . . ?
C33 C38 C43 C44 97.6(8) . . . . ?
C34 C33 C38 C37 1.2(11) . . . . ?
C34 C33 C38 C43 -179.5(6) . . . . ?
C34 C35 C36 C37 1.6(12) . . . . ?
C34 C35 C36 C39 179.4(7) . . . . ?
C35 C34 C57 C18 87.9(10) . . . . ?
C35 C36 C37 C38 1.9(12) . . . . ?
C35 C36 C39 C40 162.1(8) . . . . ?
C35 C36 C39 C41 -76.8(10) . . . . ?
C35 C36 C39 C42 40.2(10) . . . . ?
C36 C37 C38 C33 -3.2(11) . . . . ?
C36 C37 C38 C43 177.5(7) . . . . ?
C37 C36 C39 C40 -20.2(11) . . . . ?
C37 C36 C39 C41 100.9(10) . . . . ?
C37 C36 C39 C42 -142.1(8) . . . . ?
C37 C38 C43 C44 -83.1(8) . . . . ?
C38 C33 C34 C35 2.0(11) . . . . ?
C38 C33 C34 C57 -175.4(7) . . . . ?
C38 C43 C44 C45 -131.2(7) . . . . ?
C38 C43 C44 C49 51.7(9) . . . . ?
C39 C36 C37 C38 -175.9(7) . . . . ?
C43 C44 C45 O50 9.7(11) . . . . ?
C43 C44 C45 C46 -170.2(7) . . . . ?
C43 C44 C49 C48 176.0(8) . . . . ?
C44 C45 C46 C14 171.2(7) . . . 2_666 ?
C44 C45 C46 C47 -7.3(11) . . . . ?
C45 C44 C49 C48 -1.2(13) . . . . ?
C45 C46 C47 C48 1.6(13) . . . . ?
C46 C47 C48 C29 -174.3(8) . . . . ?
C46 C47 C48 C49 4.0(13) . . . . ?
C47 C48 C49 C44 -4.2(13) . . . . ?
C49 C44 C45 O50 -173.2(7) . . . . ?
C49 C44 C45 C46 7.0(11) . . . . ?
C54 C79 C88 F16 -179.1(12) . . . . ?
C54 C79 C88 C91 -5.6(18) . . . . ?
C54 C85 C89 F30 -178.1(12) . . . . ?
C54 C85 C89 C91 -5.5(18) . . . . ?
C55 C86 C90 F14 -174.2(10) . . . . ?
C55 C86 C90 C87 1.3(18) . . . . ?
C56 C87 C90 F14 177.7(11) . . . . ?
C56 C87 C90 C86 2.2(18) . . . . ?
C57 C18 C19 C20 176(2) . . . . ?
C57 C18 C25 C24 -175.8(13) . . . . ?
C57 C34 C35 C36 173.9(7) . . . . ?
C58 C59 C60 F6 -7.0(12) . . . . ?
C58 C59 C60 C61 175.1(8) . . . . ?
C58 C59 C64 F2 2.1(13) . . . . ?
C58 C59 C64 C63 -173.9(8) . . . . ?
C59 C60 C61 F5 179.8(8) . . . . ?
C59 C60 C61 C62 -1.1(15) . . . . ?
C60 C59 C64 F2 177.4(8) . . . . ?
C60 C59 C64 C63 1.5(13) . . . . ?
C60 C61 C62 F4 180.0(10) . . . . ?
C60 C61 C62 C63 1.0(18) . . . . ?
C61 C62 C63 F3 -179.8(11) . . . . ?
C61 C62 C63 C64 0.4(18) . . . . ?
C62 C63 C64 F2 -177.8(9) . . . . ?
C62 C63 C64 C59 -1.6(16) . . . . ?
C64 C59 C60 F6 177.7(7) . . . . ?
C64 C59 C60 C61 -0.1(12) . . . . ?
C65 C66 C67 F7 -1.3(13) . . . . ?
C65 C66 C67 C68 179.7(8) . . . . ?
C65 C66 C71 F11 -1.9(14) . . . . ?
C65 C66 C71 C70 179.9(9) . . . . ?
C66 C67 C68 F8 -179.4(9) . . . . ?
C66 C67 C68 C69 1.5(14) . . . . ?
C67 C66 C71 F11 -179.0(9) . . . . ?
C67 C66 C71 C70 2.8(14) . . . . ?
C67 C68 C69 F9 -179.7(8) . . . . ?
C67 C68 C69 C70 0.7(15) . . . . ?
C68 C69 C70 F10 -178.3(9) . . . . ?
C68 C69 C70 C71 -1.0(16) . . . . ?
C69 C70 C71 F11 -179.0(9) . . . . ?
C69 C70 C71 C66 -0.8(15) . . . . ?
C71 C66 C67 F7 175.8(8) . . . . ?
C71 C66 C67 C68 -3.2(14) . . . . ?
C79 C54 C85 F65 -175.5(11) . . . . ?
C79 C54 C85 C89 5.2(19) . . . . ?
C79 C54 C95 O00J 119.8(12) . . . . ?
C79 C54 C95 O00Y -60.9(15) . . . . ?
C79 C88 C91 F29 -176.2(10) . . . . ?
C79 C88 C91 C89 5.2(19) . . . . ?
C3 C1 C27 C9 123.2(11) . . . . ?
C3 C1 C27 C13 -61.0(13) . . . . ?
C4 C1 C27 C9 -119.7(11) . . . . ?
C4 C1 C27 C13 56.1(12) . . . . ?
C5 C1 C27 C9 -1.0(15) . . . . ?
C5 C1 C27 C13 174.8(9) . . . . ?
C84 C55 C86 F75 180.0(11) . . . . ?
C84 C55 C86 C90 -2.8(18) . . . . ?
C84 C56 C87 F15 175.6(10) . . . . ?
C84 C56 C87 C90 -4.2(18) . . . . ?
C85 C54 C79 F13 175.4(11) . . . . ?
C85 C54 C79 C88 0.9(19) . . . . ?
C85 C54 C95 O00J -55.4(15) . . . . ?
C85 C54 C95 O00Y 123.9(12) . . . . ?
C85 C89 C91 F29 -178.5(11) . . . . ?
C85 C89 C91 C88 0.0(19) . . . . ?
C86 C55 C84 C56 0.9(16) . . . . ?
C86 C55 C84 C83 -178.2(9) . . . . ?
C87 C56 C84 C55 2.5(16) . . . . ?
C87 C56 C84 C83 -178.4(9) . . . . ?
C95 C54 C79 F13 0.2(18) . . . . ?
C95 C54 C79 C88 -174.3(11) . . . . ?
C95 C54 C85 F65 -0.3(18) . . . . ?
C95 C54 C85 C89 -179.5(10) . . . . ?
C107 C108 C109 F17 -5.4(10) . . . . ?
C107 C108 C109 C110 175.8(6) . . . . ?
C107 C108 C113 F21 5.4(11) . . . . ?
C107 C108 C113 C112 -175.3(7) . . . . ?
C108 C109 C110 F18 -178.0(7) . . . . ?
C108 C109 C110 C111 -0.7(12) . . . . ?
C109 C108 C113 F21 -177.8(6) . . . . ?
C109 C108 C113 C112 1.5(11) . . . . ?
C109 C110 C111 F19 -179.4(7) . . . . ?
C109 C110 C111 C112 2.1(12) . . . . ?
C110 C111 C112 F20 176.4(7) . . . . ?
C110 C111 C112 C113 -1.7(12) . . . . ?
C111 C112 C113 F21 179.2(7) . . . . ?
C111 C112 C113 C108 -0.1(11) . . . . ?
C113 C108 C109 F17 177.7(6) . . . . ?
C113 C108 C109 C110 -1.1(11) . . . . ?
C19 C18 C57 C34 -77.9(16) . . . . ?
C19 C20 C22 C16 5(4) . . . . ?
C19 C20 C51 C6 119(2) . . . . ?
C19 C20 C51 C7 -124(2) . . . . ?
C19 C20 C51 C8 -15(3) . . . . ?
C22 C16 C17 O00I -160.3(13) . . . . ?
C22 C16 C17 C18 21.7(17) . . . . ?
C22 C20 C51 C6 -63(3) . . . . ?
C22 C20 C51 C7 54(3) . . . . ?
C22 C20 C51 C8 163(3) . . . . ?
C26 C29 C48 C47 73.1(13) . . . . ?
C26 C29 C48 C49 -105.1(13) . . . . ?
C31 C29 C48 C47 -172.6(13) . . . . ?
C31 C29 C48 C49 9.2(17) . . . . ?
C32 C29 C48 C47 -36.1(18) . . . . ?
C32 C29 C48 C49 145.6(15) . . . . ?
C51 C20 C22 C16 -173.2(18) . . . . ?
C21 C29 C48 C47 146.0(16) . . . . ?
C21 C29 C48 C49 -32.3(19) . . . . ?
C23 C16 C17 O00I 166.4(9) . . . . ?
C23 C16 C17 C18 -11.7(13) . . . . ?
C23 C24 C25 C18 13(2) . . . . ?
C23 C24 C52 C2 -56(2) . . . . ?
C23 C24 C52 C50 67.6(19) . . . . ?
C23 C24 C52 C53 177.7(16) . . . . ?
C25 C18 C57 C34 -106.9(11) . . . . ?
C25 C24 C52 C2 132.2(18) . . . . ?
C25 C24 C52 C50 -104.4(19) . . . . ?
C25 C24 C52 C53 6(2) . . . . ?
C28 C29 C48 C47 2.0(18) . . . . ?
C28 C29 C48 C49 -176.2(14) . . . . ?
C30 C29 C48 C47 -108.5(13) . . . . ?
C30 C29 C48 C49 73.3(14) . . . . ?
C52 C24 C25 C18 -175.5(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 394.5 15.0 ?
2 0.110 0.274 0.635 9.6 0.0 ?
3 0.338 0.890 0.609 37.1 1.9 ?
4 0.347 0.229 0.162 15.6 0.4 ?
5 0.662 0.110 0.391 37.1 2.1 ?
6 0.653 0.771 0.838 15.6 0.3 ?
7 0.890 0.726 0.365 9.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.855
_oxdiff_exptl_absorpt_empirical_full_min 0.472
