# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 2183078'
loop_
_audit_author_name
_audit_author_address
'Sebastian Pike'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_refine_special_details          
;
Some OiPr and tBu groups were disordered and modelled over two positions. 
Restraints were applied to mantain sensible geometries.
;

_oxford_structure_analysis_title '\SP_T29\T29_3a_auto.cif_od At 11:56 on 13/ 5'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   15.49600(10)
_cell_length_b                   15.49600(10)
_cell_length_c                   53.7557(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11178.78(19)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 '
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            6

# Given Formula = C53.33 H106.67 O32 Ti8 
# Dc =      1.46 Fooo =   5152.00 Mu =     76.10 M =   1643.28
# Found Formula = C55.00 H104.00 O24 Ti6 
# Dc =      1.28 FOOO =   4548.00 Mu =     57.81 M =   1436.82

_chemical_formula_sum            'C55.00 H104.00 O24 Ti6'
_chemical_formula_moiety         'C55.00 H104.00 O24 Ti6'
_chemical_compound_source        .
_chemical_formula_weight         1436.82


_cell_measurement_reflns_used    32728
_cell_measurement_theta_min      3
_cell_measurement_theta_max      79
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4548.000
_exptl_absorpt_coefficient_mu    5.781

# Sheldrick geometric approximatio 0.18 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            49859
_diffrn_reflns_av_unetI/netI     0.093
_reflns_number_total             5387
_diffrn_reflns_av_R_equivalents  0.208
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5387 
# Theoretical number of reflections is about 10824 


_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         79.786
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        78.190
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       67
_reflns_limit_h_min              -19
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              68

_oxford_diffrn_Wilson_B_factor   1.58
_oxford_diffrn_Wilson_scale      6.02

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.46
_refine_diff_density_max         2.98


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     444
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4571
_oxford_refine_ls_R_factor_ref   0.1219
_refine_ls_wR_factor_ref         0.3940
_refine_ls_goodness_of_fit_ref   1.9014
_refine_ls_shift/su_max          0.0118560
_refine_ls_shift/su_mean         0.0003530


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5367
_refine_ls_R_factor_all          0.1274
_refine_ls_wR_factor_all         0.3993

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4716
_refine_ls_R_factor_gt           0.1217
_refine_ls_wR_factor_gt          0.3932


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.1185(3) 0.0208(3) 0.48230(7) 0.0228 1.0000 Uani . . . . . .
O2 O 0.5732(3) 0.3605(3) 0.35096(7) 0.0273 1.0000 Uani . . . . . .
O3 O 0.2847(3) 0.1414(3) 0.51662(8) 0.0279 1.0000 Uani . . . . . .
O4 O 0.2674(3) 0.2180(3) 0.48370(8) 0.0294 1.0000 Uani . . . . . .
O5 O 0.4417(4) 0.0717(4) 0.35053(8) 0.0338 1.0000 Uani . . . . . .
O6 O 0.5151(4) 0.0492(3) 0.31742(8) 0.0348 1.0000 Uani . . . . . .
O7 O 0.1242(4) 0.1533(4) 0.44532(8) 0.0393 1.0000 Uani D . . . . .
O8 O 0.5127(4) 0.2143(4) 0.38825(9) 0.0443 1.0000 Uani D . . . . .
Ti1 Ti 0.11672(7) 0.13994(7) 0.477984(16) 0.0207 1.0000 Uani . . . . . .
Ti2 Ti 0.52345(8) 0.22387(8) 0.355433(17) 0.0247 1.0000 Uani . . . . . .
C1 C 0.3182(5) 0.2081(5) 0.50074(11) 0.0288 1.0000 Uani . . . . . .
C2 C 0.4290(5) 0.2868(6) 0.50243(13) 0.0359 1.0000 Uani . . . . . .
C3 C 0.4380(8) 0.3577(8) 0.5232(2) 0.0705 1.0000 Uani . . . . . .
C4 C 0.4878(7) 0.2378(8) 0.5094(3) 0.0786 1.0000 Uani . . . . . .
C5 C 0.4641(8) 0.3489(9) 0.4784(2) 0.0752 1.0000 Uani . . . . . .
C6 C 0.4504(4) 0.0176(4) 0.33486(11) 0.0362 1.0000 Uani D . . . . .
C7 C 0.3801(4) -0.0952(3) 0.33617(9) 0.0492 1.0000 Uani D . . . . .
C17 C 0.2654(11) 0.5676(11) 0.4173(2) 0.0762 1.0000 Uani . . . . . .
C18 C 0.3626(10) 0.5963(10) 0.41732(18) 0.0736 1.0000 Uani . . . . . .
C19 C 0.401(3) 0.520(3) 0.4179(7) 0.0837 0.3333 Uani . . . . . .
C140 C 0.5096(9) 0.1822(8) 0.41379(11) 0.0929 0.759(19) Uani D . P 1 1 .
C141 C 0.5284(16) 0.1614(15) 0.4085(3) 0.0555 0.241(19) Uani D . P 1 2 .
C160 C 0.5420(13) 0.1006(11) 0.4106(3) 0.0973 0.759(19) Uani D . P 1 1 .
C161 C 0.478(3) 0.0519(14) 0.3978(5) 0.0688 0.241(19) Uani D . P 1 2 .
C150 C 0.3940(11) 0.1158(13) 0.4183(3) 0.1186 0.759(19) Uani D . P 1 1 .
C151 C 0.448(3) 0.152(2) 0.4280(3) 0.0531 0.241(19) Uani D . P 1 2 .
C120 C 0.047(2) 0.223(2) 0.4203(4) 0.0653 0.50(4) Uani D . P 2 1 .
C121 C 0.095(2) 0.2527(16) 0.4160(4) 0.0701 0.50(4) Uani D . P 2 2 .
C110 C 0.1254(15) 0.2018(12) 0.42253(15) 0.0644 0.50(4) Uani D . P 2 1 .
C111 C 0.1574(13) 0.2145(8) 0.42329(14) 0.0559 0.50(4) Uani D . P 2 2 .
C130 C 0.2546(16) 0.2995(12) 0.4253(4) 0.0661 0.50(4) Uani D . P 2 2 .
C131 C 0.214(2) 0.2944(17) 0.4185(5) 0.0937 0.50(4) Uani D . P 2 1 .
C100 C 0.3017(17) -0.1257(7) 0.3161(4) 0.0566 0.31(3) Uani D . P 3 1 .
C101 C 0.3335(12) -0.1324(6) 0.31088(16) 0.0792 0.69(3) Uani D . P 3 2 .
C80 C 0.331(2) -0.1217(6) 0.3615(3) 0.0552 0.31(3) Uani D . P 3 1 .
C81 C 0.2997(9) -0.1175(6) 0.3553(3) 0.0514 0.69(3) Uani D . P 3 2 .
C90 C 0.4396(8) -0.1470(6) 0.3322(7) 0.0520 0.31(3) Uani D . P 3 1 .
C91 C 0.4391(7) -0.1446(6) 0.3437(4) 0.0602 0.69(3) Uani D . P 3 2 .
H31 H 0.5080 0.4051 0.5260 0.1099 1.0000 Uiso R . . . . .
H32 H 0.4095 0.3209 0.5383 0.1101 1.0000 Uiso R . . . . .
H33 H 0.4039 0.3933 0.5187 0.1102 1.0000 Uiso R . . . . .
H41 H 0.5562 0.2883 0.5104 0.1230 1.0000 Uiso R . . . . .
H42 H 0.4647 0.2042 0.5251 0.1230 1.0000 Uiso R . . . . .
H43 H 0.4797 0.1906 0.4968 0.1231 1.0000 Uiso R . . . . .
H51 H 0.5309 0.4030 0.4805 0.1151 1.0000 Uiso R . . . . .
H52 H 0.4202 0.3743 0.4749 0.1150 1.0000 Uiso R . . . . .
H53 H 0.4621 0.3069 0.4649 0.1149 1.0000 Uiso R . . . . .
H171 H 0.2179 0.4999 0.4175 0.0951 1.0000 Uiso R . . . . .
H191 H 0.3529 0.4585 0.4257 0.1280 0.3333 Uiso R . . . . .
H192 H 0.4621 0.5489 0.4271 0.1280 0.3333 Uiso R . . . . .
H193 H 0.4135 0.5080 0.4012 0.1280 0.3333 Uiso R . . . . .
H1401 H 0.5463 0.2352 0.4260 0.1131 0.759(19) Uiso R . P 1 1 .
H1411 H 0.5955 0.2022 0.4155 0.0740 0.241(19) Uiso R . P 1 2 .
H1601 H 0.6029 0.1217 0.4198 0.1440 0.759(19) Uiso R . P 1 1 .
H1603 H 0.5530 0.0935 0.3933 0.1442 0.759(19) Uiso R . P 1 1 .
H1602 H 0.4900 0.0386 0.4171 0.1441 0.759(19) Uiso R . P 1 1 .
H1501 H 0.3825 0.0769 0.4370 0.1819 0.759(19) Uiso R . P 1 1 .
H1502 H 0.3648 0.1650 0.4155 0.1821 0.759(19) Uiso R . P 1 1 .
H1503 H 0.3685 0.0663 0.4048 0.1820 0.759(19) Uiso R . P 1 1 .
H1511 H 0.4730 0.1678 0.4451 0.0911 0.241(19) Uiso R . P 1 2 .
H1512 H 0.4152 0.1918 0.4221 0.0911 0.241(19) Uiso R . P 1 2 .
H1513 H 0.4020 0.0809 0.4273 0.0910 0.241(19) Uiso R . P 1 2 .
H1201 H 0.0595 0.2668 0.4061 0.1100 0.50(4) Uiso R . P 2 1 .
H1202 H 0.0450 0.2564 0.4352 0.1100 0.50(4) Uiso R . P 2 1 .
H1203 H -0.0153 0.1625 0.4182 0.1101 0.50(4) Uiso R . P 2 1 .
H1211 H 0.1345 0.3155 0.4072 0.1060 0.50(4) Uiso R . P 2 2 .
H1213 H 0.0661 0.2623 0.4307 0.1060 0.50(4) Uiso R . P 2 2 .
H1212 H 0.0435 0.2058 0.4052 0.1060 0.50(4) Uiso R . P 2 2 .
H1101 H 0.1181 0.1567 0.4088 0.0840 0.50(4) Uiso R . P 2 1 .
H1111 H 0.1571 0.1719 0.4097 0.0681 0.50(4) Uiso R . P 2 2 .
H1301 H 0.2648 0.3461 0.4124 0.0999 0.50(4) Uiso R . P 2 2 .
H1302 H 0.2627 0.3318 0.4414 0.1000 0.50(4) Uiso R . P 2 2 .
H1303 H 0.3030 0.2776 0.4236 0.0999 0.50(4) Uiso R . P 2 2 .
H1312 H 0.2698 0.2824 0.4178 0.1471 0.50(4) Uiso R . P 2 1 .
H1311 H 0.2237 0.3385 0.4322 0.1470 0.50(4) Uiso R . P 2 1 .
H1313 H 0.2108 0.3246 0.4032 0.1470 0.50(4) Uiso R . P 2 1 .
H1002 H 0.2556 -0.1958 0.3173 0.0850 0.31(3) Uiso R . P 3 1 .
H1001 H 0.2666 -0.0902 0.3185 0.0850 0.31(3) Uiso R . P 3 1 .
H1003 H 0.3322 -0.1100 0.2999 0.0850 0.31(3) Uiso R . P 3 1 .
H1011 H 0.2891 -0.2028 0.3116 0.1240 0.69(3) Uiso R . P 3 2 .
H1013 H 0.3851 -0.1172 0.2987 0.1240 0.69(3) Uiso R . P 3 2 .
H1012 H 0.2972 -0.0991 0.3066 0.1240 0.69(3) Uiso R . P 3 2 .
H801 H 0.3000 -0.1935 0.3636 0.0890 0.31(3) Uiso R . P 3 1 .
H803 H 0.3839 -0.0841 0.3741 0.0890 0.31(3) Uiso R . P 3 1 .
H802 H 0.2801 -0.1045 0.3628 0.0890 0.31(3) Uiso R . P 3 1 .
H811 H 0.2588 -0.1885 0.3569 0.0821 0.69(3) Uiso R . P 3 2 .
H812 H 0.3304 -0.0892 0.3710 0.0822 0.69(3) Uiso R . P 3 2 .
H813 H 0.2586 -0.0902 0.3503 0.0820 0.69(3) Uiso R . P 3 2 .
H901 H 0.3947 -0.2206 0.3350 0.0800 0.31(3) Uiso R . P 3 1 .
H902 H 0.4949 -0.1239 0.3442 0.0800 0.31(3) Uiso R . P 3 1 .
H903 H 0.4657 -0.1280 0.3147 0.0799 0.31(3) Uiso R . P 3 1 .
H911 H 0.3943 -0.2140 0.3475 0.1000 0.69(3) Uiso R . P 3 2 .
H912 H 0.4787 -0.1114 0.3581 0.0998 0.69(3) Uiso R . P 3 2 .
H913 H 0.4818 -0.1384 0.3299 0.1002 0.69(3) Uiso R . P 3 2 .
H1611 H 0.4925 0.0158 0.4098 0.1022 0.241(19) Uiso R . P 1 2 .
H1612 H 0.4095 0.0161 0.3938 0.1022 0.241(19) Uiso R . P 1 2 .
H1613 H 0.5166 0.0604 0.3832 0.1022 0.241(19) Uiso R . P 1 2 .
H181 H 0.3833 0.5480 0.4174 0.0914 0.6667 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.507(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . Ti1 14_556 2.158(4) yes
O1 . Ti1 7_555 1.905(4) yes
O1 . Ti1 . 1.875(4) yes
O2 . Ti2 16_555 2.158(4) yes
O2 . Ti2 7_665 1.906(5) yes
O2 . Ti2 . 1.872(5) yes
O3 . Ti1 14_556 2.089(4) yes
O3 . C1 . 1.237(8) yes
O4 . Ti1 . 2.046(5) yes
O4 . C1 . 1.267(8) yes
O5 . Ti2 . 2.061(5) yes
O5 . C6 . 1.243(8) yes
O6 . Ti2 10_545 2.056(5) yes
O6 . C6 . 1.278(8) yes
O7 . Ti1 . 1.765(4) yes
O7 . C110 . 1.432(6) yes
O7 . Ti1 . 1.765(4) yes
O7 . C111 . 1.441(6) yes
O8 . Ti2 . 1.771(5) yes
O8 . C140 . 1.452(6) yes
O8 . Ti2 . 1.771(5) yes
O8 . C141 . 1.455(7) yes
Ti1 . Ti1 8_556 3.1071(15) yes
Ti1 . Ti1 14_556 3.1071(15) yes
Ti2 . Ti2 16_555 3.1117(15) yes
Ti2 . Ti2 10_545 3.1117(15) yes
C1 . C2 . 1.533(9) yes
C2 . C3 . 1.526(12) yes
C2 . C4 . 1.496(12) yes
C2 . C5 . 1.541(12) yes
C3 . H31 . 0.970 no
C3 . H32 . 0.962 no
C3 . H33 . 0.967 no
C4 . H41 . 0.954 no
C4 . H42 . 0.961 no
C4 . H43 . 0.957 no
C5 . H51 . 0.959 no
C5 . H52 . 0.960 no
C5 . H53 . 0.962 no
C6 . C7 . 1.531(4) yes
C7 . C100 . 1.513(6) yes
C7 . C80 . 1.513(6) yes
C7 . C90 . 1.511(6) yes
C7 . C101 . 1.512(5) yes
C7 . C81 . 1.515(5) yes
C7 . C91 . 1.512(5) yes
C17 . C18 7_565 1.394(18) yes
C17 . C18 . 1.341(18) yes
C17 . H171 . 0.934 no
C18 . C19 . 1.56(4) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.968 no
C19 . H192 . 0.958 no
C19 . H193 . 0.958 no
C19 . H181 . 0.615 no
C140 . C160 . 1.586(7) yes
C140 . C150 . 1.577(7) yes
C140 . H1401 . 0.980 no
C141 . C161 . 1.580(7) yes
C141 . C151 . 1.578(7) yes
C141 . H1411 . 0.982 no
C160 . H1601 . 0.964 no
C160 . H1603 . 0.964 no
C160 . H1602 . 0.959 no
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C161 . H1613 . 0.950 no
C150 . H1501 . 1.136 no
C150 . H1502 . 1.074 no
C150 . H1503 . 0.984 no
C151 . H1511 . 0.977 no
C151 . H1512 . 1.025 no
C151 . H1513 . 0.974 no
C120 . C110 . 1.419(7) yes
C120 . H1201 . 0.970 no
C120 . H1202 . 0.957 no
C120 . H1203 . 0.961 no
C121 . C111 . 1.417(7) yes
C121 . H1211 . 0.973 no
C121 . H1213 . 0.957 no
C121 . H1212 . 0.959 no
C110 . C131 . 1.425(7) yes
C110 . H1101 . 0.984 no
C111 . C130 . 1.426(7) yes
C111 . H1111 . 0.984 no
C130 . H1301 . 0.957 no
C130 . H1302 . 0.973 no
C130 . H1303 . 0.970 no
C131 . H1312 . 0.965 no
C131 . H1311 . 0.961 no
C131 . H1313 . 0.963 no
C100 . H1002 . 0.959 no
C100 . H1001 . 0.957 no
C100 . H1003 . 0.961 no
C101 . H1011 . 0.956 no
C101 . H1013 . 0.966 no
C101 . H1012 . 0.962 no
C80 . H801 . 0.973 no
C80 . H803 . 0.996 no
C80 . H802 . 0.954 no
C81 . H811 . 0.961 no
C81 . H812 . 0.963 no
C81 . H813 . 0.962 no
C90 . H901 . 1.007 no
C90 . H902 . 0.986 no
C90 . H903 . 1.008 no
C91 . H911 . 0.966 no
C91 . H912 . 0.963 no
C91 . H913 . 0.964 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti1 14_556 O1 . Ti1 7_555 99.58(17) yes
Ti1 14_556 O1 . Ti1 . 100.56(18) yes
Ti1 7_555 O1 . Ti1 . 134.6(2) yes
Ti2 16_555 O2 . Ti2 7_665 99.76(19) yes
Ti2 16_555 O2 . Ti2 . 100.85(19) yes
Ti2 7_665 O2 . Ti2 . 134.2(3) yes
Ti1 14_556 O3 . C1 . 130.3(4) yes
Ti1 . O4 . C1 . 129.2(4) yes
Ti2 . O5 . C6 . 130.3(4) yes
Ti2 10_545 O6 . C6 . 129.5(4) yes
Ti1 . O7 . C110 . 153.6(6) yes
Ti1 . O7 . C111 . 151.1(5) yes
Ti2 . O8 . C140 . 162.9(5) yes
Ti2 . O8 . C141 . 139.3(9) yes
Ti1 8_556 Ti1 . Ti1 14_556 68.25(4) yes
Ti1 8_556 Ti1 . O1 8_556 36.38(11) yes
Ti1 14_556 Ti1 . O1 8_556 37.19(12) yes
Ti1 8_556 Ti1 . O3 8_556 76.71(12) yes
Ti1 14_556 Ti1 . O3 8_556 120.09(12) yes
O1 8_556 Ti1 . O3 8_556 88.07(16) yes
Ti1 8_556 Ti1 . O4 . 118.58(13) yes
Ti1 14_556 Ti1 . O4 . 78.45(12) yes
O1 8_556 Ti1 . O4 . 88.29(17) yes
O3 8_556 Ti1 . O4 . 77.88(18) yes
Ti1 8_556 Ti1 . O1 13_555 43.22(11) yes
Ti1 14_556 Ti1 . O1 13_555 98.19(12) yes
O1 8_556 Ti1 . O1 13_555 77.50(17) yes
O3 8_556 Ti1 . O1 13_555 86.46(18) yes
O4 . Ti1 . O1 13_555 159.21(18) yes
Ti1 8_556 Ti1 . O1 . 98.33(12) yes
Ti1 14_556 Ti1 . O1 . 43.06(11) yes
O1 8_556 Ti1 . O1 . 78.12(17) yes
O3 8_556 Ti1 . O1 . 161.52(18) yes
O4 . Ti1 . O1 . 89.38(19) yes
Ti1 8_556 Ti1 . O7 . 140.56(18) yes
Ti1 14_556 Ti1 . O7 . 143.75(17) yes
O1 8_556 Ti1 . O7 . 176.5(2) yes
O3 8_556 Ti1 . O7 . 92.6(2) yes
O4 . Ti1 . O7 . 95.3(2) yes
O1 13_555 Ti1 . O1 . 102.2(2) yes
O1 13_555 Ti1 . O7 . 99.1(2) yes
O1 . Ti1 . O7 . 101.9(2) yes
Ti2 16_555 Ti2 . Ti2 10_545 68.01(4) yes
Ti2 16_555 Ti2 . O2 10_545 37.12(12) yes
Ti2 10_545 Ti2 . O2 10_545 36.22(13) yes
Ti2 16_555 Ti2 . O5 . 120.41(13) yes
Ti2 10_545 Ti2 . O5 . 77.59(14) yes
O2 10_545 Ti2 . O5 . 88.65(18) yes
Ti2 16_555 Ti2 . O6 16_555 77.64(14) yes
Ti2 10_545 Ti2 . O6 16_555 117.91(14) yes
O2 10_545 Ti2 . O6 16_555 87.53(18) yes
O5 . Ti2 . O6 16_555 77.7(2) yes
Ti2 16_555 Ti2 . O2 13_655 97.98(13) yes
Ti2 10_545 Ti2 . O2 13_655 43.12(12) yes
O2 10_545 Ti2 . O2 13_655 77.28(18) yes
O5 . Ti2 . O2 13_655 87.0(2) yes
O6 16_555 Ti2 . O2 13_655 158.76(19) yes
Ti2 16_555 Ti2 . O2 . 42.94(12) yes
Ti2 10_545 Ti2 . O2 . 98.12(13) yes
O2 10_545 Ti2 . O2 . 77.97(18) yes
O5 . Ti2 . O2 . 161.40(19) yes
O6 16_555 Ti2 . O2 . 88.7(2) yes
Ti2 16_555 Ti2 . O8 . 142.71(19) yes
Ti2 10_545 Ti2 . O8 . 141.50(19) yes
O2 10_545 Ti2 . O8 . 176.6(2) yes
O5 . Ti2 . O8 . 93.0(2) yes
O6 16_555 Ti2 . O8 . 95.7(2) yes
O2 13_655 Ti2 . O2 . 102.3(3) yes
O2 13_655 Ti2 . O8 . 99.9(2) yes
O2 . Ti2 . O8 . 101.0(2) yes
O4 . C1 . O3 . 125.1(6) yes
O4 . C1 . C2 . 117.6(6) yes
O3 . C1 . C2 . 117.3(6) yes
C1 . C2 . C3 . 106.2(6) yes
C1 . C2 . C4 . 109.6(7) yes
C3 . C2 . C4 . 108.8(9) yes
C1 . C2 . C5 . 110.6(6) yes
C3 . C2 . C5 . 106.8(9) yes
C4 . C2 . C5 . 114.5(8) yes
C2 . C3 . H31 . 108.9 no
C2 . C3 . H32 . 110.0 no
H31 . C3 . H32 . 109.1 no
C2 . C3 . H33 . 110.4 no
H31 . C3 . H33 . 109.3 no
H32 . C3 . H33 . 109.2 no
C2 . C4 . H41 . 107.8 no
C2 . C4 . H42 . 109.8 no
H41 . C4 . H42 . 110.9 no
C2 . C4 . H43 . 109.2 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.6 no
C2 . C5 . H51 . 109.7 no
C2 . C5 . H52 . 108.7 no
H51 . C5 . H52 . 110.0 no
C2 . C5 . H53 . 109.0 no
H51 . C5 . H53 . 109.6 no
H52 . C5 . H53 . 109.9 no
O6 . C6 . O5 . 124.6(5) yes
O6 . C6 . C7 . 116.4(5) yes
O5 . C6 . C7 . 119.0(4) yes
C6 . C7 . C100 . 108.99(5) yes
C6 . C7 . C80 . 109.00(5) yes
C100 . C7 . C80 . 109.94(5) yes
C6 . C7 . C90 . 109.00(5) yes
C100 . C7 . C90 . 109.95(5) yes
C80 . C7 . C90 . 109.95(5) yes
C6 . C7 . C101 . 108.99(5) yes
C6 . C7 . C81 . 109.01(5) yes
C101 . C7 . C81 . 109.95(5) yes
C6 . C7 . C91 . 108.98(5) yes
C101 . C7 . C91 . 109.95(5) yes
C81 . C7 . C91 . 109.93(5) yes
C18 7_565 C17 . C18 . 121.2(14) yes
C18 7_565 C17 . H171 . 119.0 no
C18 . C17 . H171 . 119.8 no
C17 13_665 C18 . C17 . 118.8(14) yes
C17 13_665 C18 . C19 . 118.5(20) yes
C17 . C18 . C19 . 122.6(20) yes
C17 13_665 C18 . H181 . 120.8 no
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 2.4 no
C18 . C19 . H191 . 110.9 no
C18 . C19 . H192 . 108.8 no
H191 . C19 . H192 . 109.0 no
C18 . C19 . H193 . 108.8 no
H191 . C19 . H193 . 110.2 no
H192 . C19 . H193 . 109.2 no
C18 . C19 . H181 . 3.8 no
H191 . C19 . H181 . 108.3 no
H192 . C19 . H181 . 112.4 no
H193 . C19 . H181 . 107.7 no
O8 . C140 . C160 . 101.66(7) yes
O8 . C140 . C150 . 101.65(7) yes
C160 . C140 . C150 . 101.87(7) yes
O8 . C140 . H1401 . 116.1 no
C160 . C140 . H1401 . 117.2 no
C150 . C140 . H1401 . 115.9 no
O8 . C141 . C161 . 101.64(7) yes
O8 . C141 . C151 . 101.65(7) yes
C161 . C141 . C151 . 101.86(7) yes
O8 . C141 . H1411 . 110.2 no
C161 . C141 . H1411 . 128.6 no
C151 . C141 . H1411 . 109.6 no
C140 . C160 . H1601 . 108.7 no
C140 . C160 . H1603 . 109.7 no
H1601 . C160 . H1603 . 109.6 no
C140 . C160 . H1602 . 108.5 no
H1601 . C160 . H1602 . 110.2 no
H1603 . C160 . H1602 . 110.0 no
C141 . C161 . H1611 . 104.5 no
C141 . C161 . H1612 . 121.0 no
H1611 . C161 . H1612 . 109.5 no
C141 . C161 . H1613 . 102.4 no
H1611 . C161 . H1613 . 109.5 no
H1612 . C161 . H1613 . 109.5 no
C140 . C150 . H1501 . 107.9 no
C140 . C150 . H1502 . 105.0 no
H1501 . C150 . H1502 . 119.3 no
C140 . C150 . H1503 . 106.1 no
H1501 . C150 . H1503 . 110.0 no
H1502 . C150 . H1503 . 107.7 no
C141 . C151 . H1511 . 114.2 no
C141 . C151 . H1512 . 110.3 no
H1511 . C151 . H1512 . 113.3 no
C141 . C151 . H1513 . 100.0 no
H1511 . C151 . H1513 . 106.9 no
H1512 . C151 . H1513 . 111.3 no
C110 . C120 . H1201 . 109.3 no
C110 . C120 . H1202 . 108.3 no
H1201 . C120 . H1202 . 109.7 no
C110 . C120 . H1203 . 109.6 no
H1201 . C120 . H1203 . 110.1 no
H1202 . C120 . H1203 . 109.7 no
C111 . C121 . H1211 . 109.5 no
C111 . C121 . H1213 . 107.8 no
H1211 . C121 . H1213 . 110.6 no
C111 . C121 . H1212 . 109.6 no
H1211 . C121 . H1212 . 109.6 no
H1213 . C121 . H1212 . 109.7 no
O7 . C110 . C120 . 114.14(7) yes
O7 . C110 . C131 . 114.14(7) yes
C120 . C110 . C131 . 105.16(7) yes
O7 . C110 . H1101 . 107.7 no
C120 . C110 . H1101 . 107.3 no
C131 . C110 . H1101 . 108.1 no
O7 . C111 . C121 . 114.14(7) yes
O7 . C111 . C130 . 114.15(7) yes
C121 . C111 . C130 . 105.16(7) yes
O7 . C111 . H1111 . 106.9 no
C121 . C111 . H1111 . 107.3 no
C130 . C111 . H1111 . 109.0 no
C111 . C130 . H1301 . 109.9 no
C111 . C130 . H1302 . 110.4 no
H1301 . C130 . H1302 . 109.0 no
C111 . C130 . H1303 . 108.3 no
H1301 . C130 . H1303 . 109.1 no
H1302 . C130 . H1303 . 110.1 no
C110 . C131 . H1312 . 108.6 no
C110 . C131 . H1311 . 109.1 no
H1312 . C131 . H1311 . 109.6 no
C110 . C131 . H1313 . 110.8 no
H1312 . C131 . H1313 . 109.5 no
H1311 . C131 . H1313 . 109.2 no
C7 . C100 . H1002 . 109.3 no
C7 . C100 . H1001 . 108.7 no
H1002 . C100 . H1001 . 109.1 no
C7 . C100 . H1003 . 110.5 no
H1002 . C100 . H1003 . 110.0 no
H1001 . C100 . H1003 . 109.1 no
C7 . C101 . H1011 . 109.4 no
C7 . C101 . H1013 . 109.7 no
H1011 . C101 . H1013 . 110.0 no
C7 . C101 . H1012 . 107.9 no
H1011 . C101 . H1012 . 109.9 no
H1013 . C101 . H1012 . 109.9 no
C7 . C80 . H801 . 107.9 no
C7 . C80 . H803 . 107.3 no
H801 . C80 . H803 . 112.6 no
C7 . C80 . H802 . 111.4 no
H801 . C80 . H802 . 107.9 no
H803 . C80 . H802 . 109.8 no
C7 . C81 . H811 . 108.8 no
C7 . C81 . H812 . 109.3 no
H811 . C81 . H812 . 109.4 no
C7 . C81 . H813 . 111.1 no
H811 . C81 . H813 . 109.0 no
H812 . C81 . H813 . 109.3 no
C7 . C90 . H901 . 108.7 no
C7 . C90 . H902 . 111.4 no
H901 . C90 . H902 . 107.3 no
C7 . C90 . H903 . 103.8 no
H901 . C90 . H903 . 114.8 no
H902 . C90 . H903 . 110.9 no
C7 . C91 . H911 . 109.8 no
C7 . C91 . H912 . 109.1 no
H911 . C91 . H912 . 109.7 no
C7 . C91 . H913 . 107.6 no
H911 . C91 . H913 . 110.4 no
H912 . C91 . H913 . 110.1 no
C18 . H181 . C19 . 173.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H191 . C130 . 152 0.97 2.15 3.04(3) yes
C19 . H191 . C131 . 145 0.97 2.40 3.24(3) yes
C160 . H1602 . C19 13_655 129 0.96 2.37 3.07(3) yes
C131 . H1301 . C19 . 149 0.86 2.48 3.24(3) yes
C80 . H803 . C161 . 153 1.00 2.26 3.18(3) yes
C160 . H1611 . C19 13_655 146 1.14 2.05 3.07(3) yes
C161 . H1611 . C19 13_655 144 0.95 2.05 2.87(3) yes
C161 . H1612 . C80 . 125 0.95 2.54 3.18(3) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 7 0 x .
0 0 12 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2183079'
loop_
_audit_author_name
_audit_author_address
'Sebastian Pike'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_refine_special_details          
;
One methyl upon an OiPr group displayed an enlarged ellipsoid, modelling the group over two sites 
proved problematic and so restraints were applied to the OiPr group to maintain sensible ellipsoids.
A solvent molecule of iPrOH was disordered above the molecule, due to the expected mixed valence structure
this solvent molecule must sit in two positions each with 50% occupancy, and protons with 0.5 occupancy
were placed upon two of the three alkoxides.
;

_oxford_structure_analysis_title 'xcalibur in C:\Users\u1874775\OneDrive - Uni'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   13.2495(3)
_cell_length_b                   13.4140(4)
_cell_length_c                   14.7584(4)
_cell_angle_alpha                63.032(3)
_cell_angle_beta                 64.038(2)
_cell_angle_gamma                65.591(3)
_cell_volume                     2024.99(11)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C30 H54 O16 Ti4 
# Dc =      1.41 Fooo =    900.00 Mu =     70.32 M =    862.35
# Found Formula = C30.50 H61 O13 Ti3 
# Dc =      1.28 FOOO =    828.00 Mu =     53.76 M =    779.51

_chemical_formula_sum            'C30.50 H61 O13 Ti3'
_chemical_formula_moiety         'C30.50 H61 O13 Ti3'
_chemical_compound_source        .
_chemical_formula_weight         779.51


_cell_measurement_reflns_used    11236
_cell_measurement_theta_min      4
_cell_measurement_theta_max      77
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_max          0.025

_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    5.376

# Sheldrick geometric approximatio 0.87 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            29287
_diffrn_reflns_av_unetI/netI     0.096
_reflns_number_total             8575
_diffrn_reflns_av_R_equivalents  0.077
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8575 
# Theoretical number of reflections is about 17672 


_diffrn_reflns_theta_min         3.532
_diffrn_reflns_theta_max         79.937
_diffrn_measured_fraction_theta_max 0.973

_diffrn_reflns_theta_full        71.943
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -14
_reflns_limit_h_max              16
_reflns_limit_k_min              -14
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.04
_oxford_diffrn_Wilson_scale      0.46

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.21
_refine_diff_density_max         0.86


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     228
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8575
_oxford_refine_ls_R_factor_ref   0.0776
_refine_ls_wR_factor_ref         0.1734
_refine_ls_goodness_of_fit_ref   1.0070
_refine_ls_shift/su_max          0.0059936
_refine_ls_shift/su_mean         0.0001717


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8575
_refine_ls_R_factor_all          0.0776
_refine_ls_wR_factor_all         0.1734

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6928
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_gt          0.1638


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 1.79P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C4 C 0.4322(4) 0.0107(4) 0.1725(3) 0.0439 1.0000 Uani . . . . . .
C5 C 0.3653(5) 0.1269(6) 0.1141(4) 0.0667 1.0000 Uani . . . . . .
C6 C 0.3953(5) -0.0899(6) 0.1874(5) 0.0661 1.0000 Uani . . . . . .
C7 C 0.7380(3) 0.2104(3) 0.4582(3) 0.0350 1.0000 Uani . . . . . .
C8 C 0.8084(4) 0.1326(4) 0.5343(3) 0.0491 1.0000 Uani . . . . . .
C9 C 0.7878(4) 0.3100(4) 0.3720(4) 0.0463 1.0000 Uani . . . . . .
C10 C 0.7216(3) -0.2085(3) 0.2875(3) 0.0272 1.0000 Uani . . . . . .
C11 C 0.7954(3) -0.2811(3) 0.2129(3) 0.0346 1.0000 Uani . . . . . .
C12 C 0.7148(4) -0.3380(4) 0.2149(4) 0.0526 1.0000 Uani . . . . . .
C13 C 0.8384(4) -0.1996(4) 0.0995(3) 0.0499 1.0000 Uani . . . . . .
C14 C 0.8966(4) -0.3741(4) 0.2507(4) 0.0497 1.0000 Uani . . . . . .
C15 C 0.4306(3) 0.3807(3) 0.3687(3) 0.0288 1.0000 Uani . . . . . .
C16 C 0.4076(4) 0.5132(3) 0.3269(3) 0.0351 1.0000 Uani . . . . . .
C17 C 0.4916(4) 0.5523(3) 0.2146(3) 0.0385 1.0000 Uani . . . . . .
C18 C 0.4341(5) 0.5405(4) 0.4038(4) 0.0545 1.0000 Uani . . . . . .
C19 C 0.2824(4) 0.5726(4) 0.3276(4) 0.0528 1.0000 Uani . . . . . .
C20 C 0.6568(3) 0.1719(3) 0.1578(3) 0.0254 1.0000 Uani . . . . . .
C21 C 0.7082(3) 0.2343(3) 0.0383(3) 0.0337 1.0000 Uani . . . . . .
C22 C 0.8363(4) 0.2196(5) 0.0140(3) 0.0517 1.0000 Uani . . . . . .
C23 C 0.6938(4) 0.1861(4) -0.0295(3) 0.0446 1.0000 Uani . . . . . .
C24 C 0.6414(5) 0.3631(3) 0.0170(3) 0.0523 1.0000 Uani . . . . . .
C26 C 1.0305(4) 0.0643(4) 0.2130(3) 0.0615 1.0000 Uani D . . . . .
C27 C 1.0283(8) -0.1414(6) 0.2616(6) 0.0613 0.5000 Uani D . . 2 2 .
C28 C 0.9475(7) -0.0777(7) 0.2286(5) 0.0432 0.5000 Uani D . . 2 1 .
O1 O 0.45074(19) 0.12698(18) 0.37952(17) 0.0234 1.0000 Uani . . . . . .
O2 O 0.5051(2) 0.12231(18) 0.53553(17) 0.0245 1.0000 Uani . . . . . .
O3 O 0.65318(19) -0.01448(18) 0.38694(17) 0.0229 1.0000 Uani . . . . . .
O4 O 0.2051(2) 0.1923(2) 0.4842(2) 0.0347 1.0000 Uani D . . . . .
O5 O 0.4183(2) 0.0098(2) 0.27449(19) 0.0309 1.0000 Uani . . . . . .
O6 O 0.7321(2) 0.1433(2) 0.4080(2) 0.0305 1.0000 Uani . . . . . .
O7 O 0.6409(2) -0.12230(19) 0.25928(18) 0.0279 1.0000 Uani . . . . . .
O8 O 0.7428(2) -0.23905(19) 0.37313(19) 0.0302 1.0000 Uani . . . . . .
O9 O 0.3450(2) 0.3386(2) 0.42118(19) 0.0312 1.0000 Uani . . . . . .
O10 O 0.5354(2) 0.3212(2) 0.35067(19) 0.0311 1.0000 Uani . . . . . .
O11 O 0.6712(2) 0.19662(19) 0.22313(17) 0.0279 1.0000 Uani . . . . . .
O12 O 0.6015(2) 0.1013(2) 0.18363(18) 0.0283 1.0000 Uani . . . . . .
O13 O 0.9162(2) -0.0362(2) 0.3824(2) 0.0400 1.0000 Uani D . . . . .
Ti1 Ti 0.51914(5) -0.00194(5) 0.33252(4) 0.0225 1.0000 Uani . . . . . .
Ti2 Ti 0.59636(5) 0.14220(5) 0.38775(4) 0.0270 1.0000 Uani . . . . . .
Ti3 Ti 0.34887(6) 0.16478(5) 0.50760(5) 0.0305 1.0000 Uani . . . . . .
C33 C 0.1550(3) 0.2790(3) 0.4022(3) 0.0648 1.0000 Uani D . . . . .
C34 C 0.1262(5) 0.2191(5) 0.3545(4) 0.0746 1.0000 Uani D . . . . .
C35 C 0.0517(5) 0.3627(5) 0.4497(5) 0.1035 1.0000 Uani D . . . . .
C250 C 0.9562(4) -0.0227(4) 0.2723(4) 0.0488 0.5000 Uani D . . 2 2 .
C251 C 1.0027(3) -0.0481(3) 0.2791(4) 0.0441 0.5000 Uani D . . 2 1 .
H42 H 0.5160 -0.0001 0.1301 0.0531 1.0000 Uiso R . . . . .
H53 H 0.3891 0.1893 0.1072 0.1001 1.0000 Uiso R . . . . .
H52 H 0.2845 0.1378 0.1546 0.1001 1.0000 Uiso R . . . . .
H51 H 0.3736 0.1307 0.0450 0.0998 1.0000 Uiso R . . . . .
H64 H 0.4380 -0.1621 0.2292 0.0987 1.0000 Uiso R . . . . .
H62 H 0.3135 -0.0778 0.2245 0.0988 1.0000 Uiso R . . . . .
H63 H 0.4112 -0.0936 0.1184 0.0990 1.0000 Uiso R . . . . .
H71 H 0.6593 0.2430 0.4987 0.0415 1.0000 Uiso R . . . . .
H81 H 0.7758 0.0693 0.5858 0.0742 1.0000 Uiso R . . . . .
H82 H 0.8093 0.1767 0.5705 0.0738 1.0000 Uiso R . . . . .
H83 H 0.8866 0.1014 0.4945 0.0736 1.0000 Uiso R . . . . .
H91 H 0.7424 0.3535 0.3231 0.0688 1.0000 Uiso R . . . . .
H92 H 0.7850 0.3605 0.4033 0.0689 1.0000 Uiso R . . . . .
H93 H 0.8669 0.2805 0.3326 0.0686 1.0000 Uiso R . . . . .
H123 H 0.7588 -0.3866 0.1711 0.0788 1.0000 Uiso R . . . . .
H122 H 0.6535 -0.2794 0.1873 0.0790 1.0000 Uiso R . . . . .
H121 H 0.6814 -0.3846 0.2873 0.0787 1.0000 Uiso R . . . . .
H135 H 0.8833 -0.2434 0.0519 0.0748 1.0000 Uiso R . . . . .
H134 H 0.7730 -0.1428 0.0761 0.0747 1.0000 Uiso R . . . . .
H133 H 0.8871 -0.1615 0.0981 0.0748 1.0000 Uiso R . . . . .
H141 H 0.9373 -0.4214 0.2059 0.0749 1.0000 Uiso R . . . . .
H142 H 0.8668 -0.4214 0.3237 0.0747 1.0000 Uiso R . . . . .
H143 H 0.9489 -0.3381 0.2463 0.0746 1.0000 Uiso R . . . . .
H173 H 0.4842 0.6325 0.1915 0.0579 1.0000 Uiso R . . . . .
H172 H 0.5700 0.5118 0.2153 0.0575 1.0000 Uiso R . . . . .
H171 H 0.4757 0.5384 0.1641 0.0577 1.0000 Uiso R . . . . .
H181 H 0.4250 0.6230 0.3802 0.0821 1.0000 Uiso R . . . . .
H182 H 0.5131 0.4963 0.4070 0.0819 1.0000 Uiso R . . . . .
H183 H 0.3780 0.5179 0.4739 0.0818 1.0000 Uiso R . . . . .
H191 H 0.2699 0.6561 0.3005 0.0786 1.0000 Uiso R . . . . .
H192 H 0.2297 0.5509 0.3991 0.0788 1.0000 Uiso R . . . . .
H193 H 0.2646 0.5518 0.2822 0.0783 1.0000 Uiso R . . . . .
H223 H 0.8674 0.2630 -0.0604 0.0779 1.0000 Uiso R . . . . .
H222 H 0.8457 0.2485 0.0581 0.0780 1.0000 Uiso R . . . . .
H221 H 0.8779 0.1385 0.0279 0.0779 1.0000 Uiso R . . . . .
H231 H 0.7274 0.2255 -0.1043 0.0667 1.0000 Uiso R . . . . .
H232 H 0.7327 0.1036 -0.0116 0.0666 1.0000 Uiso R . . . . .
H233 H 0.6126 0.1976 -0.0146 0.0668 1.0000 Uiso R . . . . .
H241 H 0.6741 0.4050 -0.0566 0.0777 1.0000 Uiso R . . . . .
H242 H 0.6491 0.3930 0.0610 0.0779 1.0000 Uiso R . . . . .
H243 H 0.5603 0.3726 0.0316 0.0779 1.0000 Uiso R . . . . .
H263 H 1.0671 0.0804 0.2468 0.0921 0.5000 Uiso R . . 2 1 .
H262 H 1.0821 0.0609 0.1438 0.0919 0.5000 Uiso R . . 2 1 .
H261 H 0.9601 0.1239 0.2060 0.0918 0.5000 Uiso R . . 2 1 .
H264 H 0.9803 0.1393 0.2150 0.0918 0.5000 Uiso R . . 2 2 .
H265 H 1.0876 0.0401 0.2476 0.0921 0.5000 Uiso R . . 2 2 .
H266 H 1.0681 0.0659 0.1404 0.0919 0.5000 Uiso R . . 2 2 .
H271 H 0.9825 -0.1957 0.3044 0.0918 0.5000 Uiso R . . 2 2 .
H272 H 1.0952 -0.1689 0.2846 0.0921 0.5000 Uiso R . . 2 2 .
H273 H 1.0541 -0.1368 0.1882 0.0919 0.5000 Uiso R . . 2 2 .
H283 H 0.9956 -0.0745 0.1573 0.0640 0.5000 Uiso R . . 2 1 .
H282 H 0.9381 -0.1546 0.2694 0.0641 0.5000 Uiso R . . 2 1 .
H281 H 0.8731 -0.0234 0.2264 0.0639 0.5000 Uiso R . . 2 1 .
H2501 H 0.8903 0.0065 0.2451 0.0582 0.5000 Uiso R . . 2 2 .
H2511 H 1.0735 -0.1093 0.2915 0.0521 0.5000 Uiso R . . 2 1 .
H41 H 0.1636 0.1496 0.5277 0.0518 0.5000 Uiso R . . 2 1 .
H61 H 0.7981 0.1008 0.3978 0.0461 0.5000 Uiso R . . 2 2 .
H131 H 0.8599 0.0176 0.3972 0.0599 0.5000 Uiso R . . 2 1 .
H132 H 0.8968 -0.0952 0.4275 0.0601 0.5000 Uiso R . . 2 2 .
C31 C 1.1063(7) -0.5361(5) 0.0190(4) 0.1485 1.0000 Uani D . . . . .
C32 C 1.1864(9) -0.5623(8) 0.0365(8) 0.1416 0.5000 Uani D . . 3 2 .
C29 C 1.0204(9) -0.5988(7) 0.0825(6) 0.1505 1.0000 Uani D . . . . .
C30 C 1.0770(11) -0.4333(6) -0.0647(5) 0.1513 1.0000 Uani D . . . . .
H323 H 1.2369 -0.5169 -0.0207 0.2099 0.5000 Uiso R . . 3 2 .
H321 H 1.2228 -0.6424 0.0441 0.2099 0.5000 Uiso R . . 3 2 .
H322 H 1.1693 -0.5505 0.1012 0.2099 0.5000 Uiso R . . 3 2 .
H291 H 1.0353 -0.6651 0.1390 0.1798 1.0000 Uiso R . . . . .
H301 H 1.1294 -0.3882 -0.1078 0.1806 1.0000 Uiso R . . . . .
H311 H 1.1778 -0.5613 0.0316 0.1766 0.5000 Uiso R . . 3 1 .
H331 H 0.2141 0.3197 0.3436 0.0780 1.0000 Uiso R . . . . .
H341 H 0.0866 0.2782 0.3031 0.1120 1.0000 Uiso R . . . . .
H342 H 0.0762 0.1694 0.4107 0.1121 1.0000 Uiso R . . . . .
H343 H 0.1990 0.1723 0.3194 0.1122 1.0000 Uiso R . . . . .
H351 H 0.0189 0.4223 0.3939 0.1553 1.0000 Uiso R . . . . .
H352 H 0.0779 0.3971 0.4782 0.1553 1.0000 Uiso R . . . . .
H353 H -0.0058 0.3232 0.5076 0.1544 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.679(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C4 . C5 . 1.506(7) yes
C4 . C6 . 1.513(7) yes
C4 . O5 . 1.429(4) yes
C4 . H42 . 0.993 no
C5 . H53 . 0.960 no
C5 . H52 . 0.955 no
C5 . H51 . 0.958 no
C6 . H64 . 0.974 no
C6 . H62 . 0.958 no
C6 . H63 . 0.966 no
C7 . C8 . 1.506(6) yes
C7 . C9 . 1.513(5) yes
C7 . O6 . 1.443(4) yes
C7 . H71 . 0.975 no
C8 . H81 . 0.957 no
C8 . H82 . 0.965 no
C8 . H83 . 0.961 no
C9 . H91 . 0.964 no
C9 . H92 . 0.962 no
C9 . H93 . 0.961 no
C10 . C11 . 1.535(4) yes
C10 . O7 . 1.259(4) yes
C10 . O8 . 1.261(4) yes
C11 . C12 . 1.534(6) yes
C11 . C13 . 1.530(5) yes
C11 . C14 . 1.519(6) yes
C12 . H123 . 0.959 no
C12 . H122 . 0.956 no
C12 . H121 . 0.968 no
C13 . H135 . 0.956 no
C13 . H134 . 0.963 no
C13 . H133 . 0.965 no
C14 . H141 . 0.957 no
C14 . H142 . 0.966 no
C14 . H143 . 0.963 no
C15 . C16 . 1.535(5) yes
C15 . O9 . 1.253(4) yes
C15 . O10 . 1.261(4) yes
C16 . C17 . 1.530(5) yes
C16 . C18 . 1.542(6) yes
C16 . C19 . 1.513(6) yes
C17 . H173 . 0.946 no
C17 . H172 . 0.955 no
C17 . H171 . 0.964 no
C18 . H181 . 0.968 no
C18 . H182 . 0.978 no
C18 . H183 . 0.971 no
C19 . H191 . 0.970 no
C19 . H192 . 0.964 no
C19 . H193 . 0.970 no
C20 . C21 . 1.534(4) yes
C20 . O11 . 1.257(4) yes
C20 . O12 . 1.258(4) yes
C21 . C22 . 1.519(6) yes
C21 . C23 . 1.519(5) yes
C21 . C24 . 1.534(5) yes
C22 . H223 . 0.968 no
C22 . H222 . 0.964 no
C22 . H221 . 0.964 no
C23 . H231 . 0.966 no
C23 . H232 . 0.971 no
C23 . H233 . 0.956 no
C24 . H241 . 0.959 no
C24 . H242 . 0.960 no
C24 . H243 . 0.962 no
C26 . C251 . 1.473(5) yes
C26 . H263 . 0.963 no
C26 . H262 . 0.958 no
C26 . H261 . 0.956 no
C26 . C250 . 1.538(5) yes
C26 . H264 . 0.956 no
C26 . H265 . 0.960 no
C26 . H266 . 0.958 no
C27 . C250 . 1.520(6) yes
C27 . H271 . 0.954 no
C27 . H272 . 0.959 no
C27 . H273 . 0.961 no
C28 . C251 . 1.495(6) yes
C28 . H283 . 0.955 no
C28 . H282 . 0.960 no
C28 . H281 . 0.957 no
O1 . Ti1 . 1.880(2) yes
O1 . Ti2 . 2.082(2) yes
O1 . Ti3 . 1.929(2) yes
O2 . Ti1 2_656 1.879(2) yes
O2 . Ti2 . 1.929(2) yes
O2 . Ti3 . 2.082(2) yes
O3 . Ti3 2_656 1.910(2) yes
O3 . Ti1 . 2.169(2) yes
O3 . Ti2 . 1.921(2) yes
O4 . Ti3 . 1.940(3) yes
O4 . C33 . 1.430(4) yes
O4 . H41 . 0.813 no
O5 . Ti1 . 1.803(3) yes
O6 . Ti2 . 1.954(3) yes
O6 . H61 . 0.815 no
O7 . Ti1 . 2.069(2) yes
O8 . Ti3 2_656 2.070(2) yes
O9 . Ti3 . 2.080(2) yes
O10 . Ti2 . 2.075(2) yes
O11 . Ti2 . 2.073(2) yes
O12 . Ti1 . 2.080(2) yes
O13 . C251 . 1.484(4) yes
O13 . H131 . 0.825 no
O13 . C250 . 1.419(4) yes
O13 . H132 . 0.821 no
Ti1 . Ti3 2_656 3.0295(8) yes
Ti1 . Ti2 . 3.0404(8) yes
Ti1 . Ti3 . 3.5685(8) yes
Ti2 . Ti3 . 2.9257(9) yes
C33 . C34 . 1.512(5) yes
C33 . C35 . 1.494(5) yes
C33 . H331 . 0.996 no
C34 . H341 . 0.969 no
C34 . H342 . 0.977 no
C34 . H343 . 0.975 no
C35 . H351 . 0.967 no
C35 . H352 . 0.973 no
C35 . H353 . 0.972 no
C250 . H2501 . 0.979 no
C251 . H2511 . 0.982 no
C31 . C29 . 1.423(8) yes
C31 . C30 . 1.419(7) yes
C31 . H311 . 0.938 no
C31 . C32 . 1.080(7) yes
C31 . C29 . 1.423(8) yes
C31 . C30 . 1.419(7) yes
C32 . H323 . 0.952 no
C32 . H321 . 0.954 no
C32 . H322 . 0.953 no
C29 . C30 2_745 1.286(15) yes
C29 . H291 . 0.923 no
C30 . H301 . 0.929 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 . C4 . C6 . 113.2(5) yes
C5 . C4 . O5 . 109.3(4) yes
C6 . C4 . O5 . 109.5(4) yes
C5 . C4 . H42 . 108.1 no
C6 . C4 . H42 . 108.1 no
O5 . C4 . H42 . 108.6 no
C4 . C5 . H53 . 111.6 no
C4 . C5 . H52 . 108.5 no
H53 . C5 . H52 . 107.6 no
C4 . C5 . H51 . 111.4 no
H53 . C5 . H51 . 109.7 no
H52 . C5 . H51 . 108.0 no
C4 . C6 . H64 . 109.6 no
C4 . C6 . H62 . 108.6 no
H64 . C6 . H62 . 109.6 no
C4 . C6 . H63 . 109.5 no
H64 . C6 . H63 . 109.8 no
H62 . C6 . H63 . 109.6 no
C8 . C7 . C9 . 113.0(4) yes
C8 . C7 . O6 . 109.6(3) yes
C9 . C7 . O6 . 108.6(3) yes
C8 . C7 . H71 . 108.7 no
C9 . C7 . H71 . 108.1 no
O6 . C7 . H71 . 108.8 no
C7 . C8 . H81 . 110.3 no
C7 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.6 no
C7 . C8 . H83 . 108.9 no
H81 . C8 . H83 . 108.3 no
H82 . C8 . H83 . 110.1 no
C7 . C9 . H91 . 109.3 no
C7 . C9 . H92 . 110.0 no
H91 . C9 . H92 . 109.0 no
C7 . C9 . H93 . 110.0 no
H91 . C9 . H93 . 108.5 no
H92 . C9 . H93 . 110.0 no
C11 . C10 . O7 . 116.8(3) yes
C11 . C10 . O8 . 119.2(3) yes
O7 . C10 . O8 . 124.0(3) yes
C10 . C11 . C12 . 106.8(3) yes
C10 . C11 . C13 . 108.7(3) yes
C12 . C11 . C13 . 109.1(4) yes
C10 . C11 . C14 . 111.1(3) yes
C12 . C11 . C14 . 109.8(4) yes
C13 . C11 . C14 . 111.3(4) yes
C11 . C12 . H123 . 109.2 no
C11 . C12 . H122 . 109.8 no
H123 . C12 . H122 . 109.0 no
C11 . C12 . H121 . 110.2 no
H123 . C12 . H121 . 109.4 no
H122 . C12 . H121 . 109.3 no
C11 . C13 . H135 . 109.6 no
C11 . C13 . H134 . 110.1 no
H135 . C13 . H134 . 108.8 no
C11 . C13 . H133 . 109.6 no
H135 . C13 . H133 . 108.7 no
H134 . C13 . H133 . 110.1 no
C11 . C14 . H141 . 109.0 no
C11 . C14 . H142 . 109.2 no
H141 . C14 . H142 . 109.7 no
C11 . C14 . H143 . 109.6 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 110.0 no
C16 . C15 . O9 . 118.4(3) yes
C16 . C15 . O10 . 117.3(3) yes
O9 . C15 . O10 . 124.3(3) yes
C15 . C16 . C17 . 110.0(3) yes
C15 . C16 . C18 . 105.2(3) yes
C17 . C16 . C18 . 108.9(4) yes
C15 . C16 . C19 . 110.9(3) yes
C17 . C16 . C19 . 110.9(3) yes
C18 . C16 . C19 . 110.8(4) yes
C16 . C17 . H173 . 110.6 no
C16 . C17 . H172 . 109.6 no
H173 . C17 . H172 . 107.5 no
C16 . C17 . H171 . 110.9 no
H173 . C17 . H171 . 108.1 no
H172 . C17 . H171 . 110.0 no
C16 . C18 . H181 . 109.9 no
C16 . C18 . H182 . 109.7 no
H181 . C18 . H182 . 110.7 no
C16 . C18 . H183 . 107.6 no
H181 . C18 . H183 . 109.0 no
H182 . C18 . H183 . 109.9 no
C16 . C19 . H191 . 109.5 no
C16 . C19 . H192 . 110.7 no
H191 . C19 . H192 . 108.7 no
C16 . C19 . H193 . 110.7 no
H191 . C19 . H193 . 108.3 no
H192 . C19 . H193 . 108.8 no
C21 . C20 . O11 . 117.6(3) yes
C21 . C20 . O12 . 117.9(3) yes
O11 . C20 . O12 . 124.5(3) yes
C20 . C21 . C22 . 109.0(3) yes
C20 . C21 . C23 . 110.9(3) yes
C22 . C21 . C23 . 110.1(3) yes
C20 . C21 . C24 . 106.4(3) yes
C22 . C21 . C24 . 109.9(4) yes
C23 . C21 . C24 . 110.4(3) yes
C21 . C22 . H223 . 108.9 no
C21 . C22 . H222 . 110.2 no
H223 . C22 . H222 . 109.0 no
C21 . C22 . H221 . 109.7 no
H223 . C22 . H221 . 109.8 no
H222 . C22 . H221 . 109.1 no
C21 . C23 . H231 . 109.8 no
C21 . C23 . H232 . 109.0 no
H231 . C23 . H232 . 109.8 no
C21 . C23 . H233 . 109.2 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.4 no
C21 . C24 . H241 . 108.4 no
C21 . C24 . H242 . 110.4 no
H241 . C24 . H242 . 108.8 no
C21 . C24 . H243 . 110.0 no
H241 . C24 . H243 . 109.7 no
H242 . C24 . H243 . 109.6 no
C251 . C26 . H263 . 109.4 no
C251 . C26 . H262 . 109.2 no
H263 . C26 . H262 . 109.9 no
C251 . C26 . H261 . 109.0 no
H263 . C26 . H261 . 109.7 no
H262 . C26 . H261 . 109.6 no
C250 . C26 . H264 . 108.5 no
C250 . C26 . H265 . 109.0 no
H264 . C26 . H265 . 110.5 no
C250 . C26 . H266 . 108.7 no
H264 . C26 . H266 . 109.8 no
H265 . C26 . H266 . 110.2 no
C250 . C27 . H271 . 110.0 no
C250 . C27 . H272 . 110.6 no
H271 . C27 . H272 . 108.6 no
C250 . C27 . H273 . 110.0 no
H271 . C27 . H273 . 109.0 no
H272 . C27 . H273 . 108.7 no
C251 . C28 . H283 . 110.0 no
C251 . C28 . H282 . 109.2 no
H283 . C28 . H282 . 109.2 no
C251 . C28 . H281 . 110.1 no
H283 . C28 . H281 . 108.6 no
H282 . C28 . H281 . 109.7 no
Ti1 . O1 . Ti2 . 100.13(10) yes
Ti1 . O1 . Ti3 . 139.03(12) yes
Ti2 . O1 . Ti3 . 93.60(10) yes
Ti1 2_656 O2 . Ti2 . 139.07(12) yes
Ti1 2_656 O2 . Ti3 . 99.64(10) yes
Ti2 . O2 . Ti3 . 93.59(10) yes
Ti3 2_656 O3 . Ti1 . 95.69(10) yes
Ti3 2_656 O3 . Ti2 . 135.88(12) yes
Ti1 . O3 . Ti2 . 95.83(9) yes
Ti3 . O4 . C33 . 131.01(19) yes
Ti3 . O4 . H41 . 117.4 no
C33 . O4 . H41 . 111.6 no
C4 . O5 . Ti1 . 132.7(3) yes
C7 . O6 . Ti2 . 128.8(2) yes
C7 . O6 . H61 . 100.8 no
Ti2 . O6 . H61 . 129.9 no
C10 . O7 . Ti1 . 131.0(2) yes
Ti3 2_656 O8 . C10 . 127.4(2) yes
C15 . O9 . Ti3 . 127.0(2) yes
C15 . O10 . Ti2 . 127.1(2) yes
C20 . O11 . Ti2 . 126.5(2) yes
C20 . O12 . Ti1 . 131.3(2) yes
C251 . O13 . H131 . 132.0 no
C250 . O13 . H132 . 119.8 no
Ti3 2_656 Ti1 . O3 . 38.87(6) yes
Ti3 2_656 Ti1 . O12 . 120.34(7) yes
O3 . Ti1 . O12 . 87.12(9) yes
Ti3 2_656 Ti1 . O7 . 77.50(7) yes
O3 . Ti1 . O7 . 87.53(9) yes
O12 . Ti1 . O7 . 77.15(9) yes
Ti3 2_656 Ti1 . O1 . 99.09(7) yes
O3 . Ti1 . O1 . 78.89(9) yes
O12 . Ti1 . O1 . 89.15(9) yes
O7 . Ti1 . O1 . 161.21(10) yes
Ti3 2_656 Ti1 . O2 2_656 42.66(7) yes
O3 . Ti1 . O2 2_656 79.14(9) yes
O12 . Ti1 . O2 2_656 161.46(10) yes
O7 . Ti1 . O2 2_656 89.78(9) yes
O1 . Ti1 . O2 2_656 100.21(9) yes
Ti3 2_656 Ti1 . O5 . 143.69(8) yes
O3 . Ti1 . O5 . 174.37(10) yes
O12 . Ti1 . O5 . 88.01(10) yes
O7 . Ti1 . O5 . 88.64(11) yes
O1 . Ti1 . O5 . 103.86(11) yes
Ti3 2_656 Ti1 . Ti2 . 71.62(2) yes
O3 . Ti1 . Ti2 . 38.95(6) yes
O12 . Ti1 . Ti2 . 76.75(7) yes
O7 . Ti1 . Ti2 . 120.56(7) yes
O1 . Ti1 . Ti2 . 42.37(7) yes
Ti3 2_656 Ti1 . Ti3 . 87.88(2) yes
O3 . Ti1 . Ti3 . 80.16(6) yes
O12 . Ti1 . Ti3 . 109.91(7) yes
O7 . Ti1 . Ti3 . 165.32(7) yes
O1 . Ti1 . Ti3 . 20.76(6) yes
O2 2_656 Ti1 . O5 . 104.98(11) yes
O2 2_656 Ti1 . Ti2 . 99.40(7) yes
O5 . Ti1 . Ti2 . 141.92(8) yes
O2 2_656 Ti1 . Ti3 . 80.12(7) yes
O5 . Ti1 . Ti3 . 104.19(8) yes
Ti2 . Ti1 . Ti3 . 51.802(18) yes
Ti1 . Ti2 . O1 . 37.50(6) yes
Ti1 . Ti2 . O10 . 124.94(8) yes
O1 . Ti2 . O10 . 93.84(9) yes
Ti1 . Ti2 . O11 . 80.42(7) yes
O1 . Ti2 . O11 . 93.28(9) yes
O10 . Ti2 . O11 . 79.06(10) yes
Ti1 . Ti2 . O6 . 140.70(7) yes
O1 . Ti2 . O6 . 174.46(10) yes
O10 . Ti2 . O6 . 90.21(10) yes
O11 . Ti2 . O6 . 91.19(10) yes
Ti1 . Ti2 . O2 . 102.84(7) yes
O1 . Ti2 . O2 . 83.23(9) yes
O10 . Ti2 . O2 . 90.13(9) yes
O11 . Ti2 . O2 . 168.42(10) yes
O6 . Ti2 . O2 . 92.99(10) yes
Ti1 . Ti2 . O3 . 45.22(7) yes
O1 . Ti2 . O3 . 80.24(9) yes
O10 . Ti2 . O3 . 165.83(10) yes
O11 . Ti2 . O3 . 88.38(9) yes
O6 . Ti2 . O3 . 96.64(10) yes
Ti1 . Ti2 . Ti3 . 73.44(2) yes
O1 . Ti2 . Ti3 . 41.16(6) yes
O10 . Ti2 . Ti3 . 79.92(7) yes
O11 . Ti2 . Ti3 . 127.40(8) yes
O6 . Ti2 . Ti3 . 136.43(8) yes
O2 . Ti2 . O3 . 101.84(9) yes
O2 . Ti2 . Ti3 . 45.26(7) yes
O3 . Ti2 . Ti3 . 103.07(7) yes
Ti1 2_656 Ti3 . Ti2 . 73.59(2) yes
Ti1 2_656 Ti3 . O2 . 37.70(6) yes
Ti2 . Ti3 . O2 . 41.15(6) yes
Ti1 2_656 Ti3 . O9 . 126.31(8) yes
Ti2 . Ti3 . O9 . 79.95(7) yes
O2 . Ti3 . O9 . 94.68(9) yes
Ti1 2_656 Ti3 . O8 2_656 80.04(7) yes
Ti2 . Ti3 . O8 2_656 124.96(8) yes
O2 . Ti3 . O8 2_656 91.48(10) yes
O9 . Ti3 . O8 2_656 78.32(10) yes
Ti1 2_656 Ti3 . O4 . 139.40(8) yes
Ti2 . Ti3 . O4 . 138.91(8) yes
O2 . Ti3 . O4 . 175.82(10) yes
O9 . Ti3 . O4 . 89.30(10) yes
O8 2_656 Ti3 . O4 . 90.59(11) yes
Ti1 2_656 Ti3 . O1 . 102.86(7) yes
Ti2 . Ti3 . O1 . 45.24(7) yes
O2 . Ti3 . O1 . 83.20(9) yes
O9 . Ti3 . O1 . 89.22(9) yes
O8 2_656 Ti3 . O1 . 166.04(10) yes
Ti1 2_656 Ti3 . O3 2_656 45.45(7) yes
Ti2 . Ti3 . O3 2_656 103.46(7) yes
O2 . Ti3 . O3 2_656 80.71(9) yes
O9 . Ti3 . O3 2_656 167.23(10) yes
O8 2_656 Ti3 . O3 2_656 89.85(9) yes
Ti1 2_656 Ti3 . Ti1 . 92.12(2) yes
Ti2 . Ti3 . Ti1 . 54.755(18) yes
O2 . Ti3 . Ti1 . 84.21(6) yes
O9 . Ti3 . Ti1 . 109.30(7) yes
O8 2_656 Ti3 . Ti1 . 171.48(7) yes
O4 . Ti3 . O1 . 95.59(11) yes
O4 . Ti3 . O3 2_656 95.66(10) yes
O1 . Ti3 . O3 2_656 101.94(9) yes
O4 . Ti3 . Ti1 . 93.27(8) yes
O1 . Ti3 . Ti1 . 20.21(6) yes
O3 2_656 Ti3 . Ti1 . 82.22(7) yes
O4 . C33 . C34 . 108.43(7) yes
O4 . C33 . C35 . 108.39(7) yes
C34 . C33 . C35 . 113.69(7) yes
O4 . C33 . H331 . 109.1 no
C34 . C33 . H331 . 106.7 no
C35 . C33 . H331 . 110.4 no
C33 . C34 . H341 . 108.2 no
C33 . C34 . H342 . 110.1 no
H341 . C34 . H342 . 110.1 no
C33 . C34 . H343 . 108.2 no
H341 . C34 . H343 . 110.5 no
H342 . C34 . H343 . 109.8 no
C33 . C35 . H351 . 108.4 no
C33 . C35 . H352 . 108.2 no
H351 . C35 . H352 . 110.0 no
C33 . C35 . H353 . 110.7 no
H351 . C35 . H353 . 110.8 no
H352 . C35 . H353 . 108.7 no
C26 . C250 . C27 . 111.38(7) yes
C26 . C250 . O13 . 107.32(7) yes
C27 . C250 . O13 . 107.31(7) yes
C26 . C250 . H2501 . 110.2 no
C27 . C250 . H2501 . 110.0 no
O13 . C250 . H2501 . 110.5 no
C28 . C251 . O13 . 107.40(7) yes
C28 . C251 . C26 . 111.25(7) yes
O13 . C251 . C26 . 107.38(7) yes
C28 . C251 . H2511 . 110.8 no
O13 . C251 . H2511 . 109.9 no
C26 . C251 . H2511 . 110.0 no
C29 . C31 . C30 . 115.70(16) yes
C29 . C31 . H311 . 122.1 no
C30 . C31 . H311 . 122.2 no
C32 . C31 . C29 . 122.09(10) yes
C32 . C31 . C30 . 122.11(10) yes
C29 . C31 . C30 . 115.70(16) yes
C31 . C32 . H323 . 109.1 no
C31 . C32 . H321 . 109.3 no
H323 . C32 . H321 . 109.7 no
C31 . C32 . H322 . 109.1 no
H323 . C32 . H322 . 109.9 no
H321 . C32 . H322 . 109.8 no
C31 . C29 . C30 2_745 122.8(9) yes
C31 . C29 . H291 . 118.3 no
C30 2_745 C29 . H291 . 118.8 no
C31 . C30 . C29 2_745 121.4(9) yes
C31 . C30 . H301 . 119.2 no
C29 2_745 C30 . H301 . 119.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O4 . H41 . O13 2_656 172 0.81 1.86 2.667(8) yes
O6 . H61 . O13 . 156 0.81 1.89 2.656(8) yes
O13 . H131 . O6 . 170 0.83 1.84 2.656(8) yes
O13 . H132 . O4 2_656 156 0.82 1.90 2.667(8) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2183082'
loop_
_audit_author_name
_audit_author_address
'Sebastian Pike'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_refine_special_details          
;

thee isopropyl groups were modelled over two positions and restrained to maintain 
sensible geometries.

three pivalate groups showed disorder over a symmetry plane. 
Ellipsoids were split and restrained to maintain similar ellipsoid sizes. 
No similarity restraints were placed on position due to the 
complications of sitting over a special position.

;


_oxford_structure_analysis_title '\SP_T28\SP_T28_auto.cif_od At 14:16 on 22/11'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   21.4239(2)
_cell_length_b                   15.2022(2)
_cell_length_c                   25.1197(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8181.25(16)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a '
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C46 H96 O24 Ti6 
# Dc =      2.14 Fooo =   5568.00 Mu =    104.53 M =   1320.65
# Found Formula = C31 H67.75 O11 Ti2 
# Dc =      1.16 FOOO =   3086.00 Mu =     37.13 M =    712.42

_chemical_formula_sum            'C31 H67.75 O11 Ti2'
_chemical_formula_moiety         'C31 H67.75 O11 Ti2'
_chemical_compound_source        .
_chemical_formula_weight         712.42


_cell_measurement_reflns_used    14075
_cell_measurement_theta_min      4
_cell_measurement_theta_max      78
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3086.000
_exptl_absorpt_coefficient_mu    3.713

# Sheldrick geometric approximatio 0.74 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            34781
_diffrn_reflns_av_unetI/netI     0.054
_reflns_number_total             8821
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8821 
# Theoretical number of reflections is about 17854 


_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         79.967
_diffrn_measured_fraction_theta_max 0.950

_diffrn_reflns_theta_full        69.536
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              0
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      3.35

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.84
_refine_diff_density_max         1.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     114
_refine_ls_number_parameters     100
_refine_ls_number_reflns         8782
_oxford_refine_ls_R_factor_ref   0.0877
_refine_ls_wR_factor_ref         0.2302
_refine_ls_goodness_of_fit_ref   0.9870
_refine_ls_shift/su_max          0.0338747
_refine_ls_shift/su_mean         0.0016576


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8782
_refine_ls_R_factor_all          0.0877
_refine_ls_wR_factor_all         0.2302

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7509
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_gt          0.2212


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.14P)² +14.86P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C10 C 0.51280(16) 0.9233(2) 0.62150(14) 0.0382 1.0000 Uani . . . . . .
C11 C 0.4864(2) 0.9709(3) 0.66910(16) 0.0511 1.0000 Uani . . . . . .
C12 C 0.57818(18) 0.9528(3) 0.60657(17) 0.0500 1.0000 Uani . . . . . .
C16 C 0.4331 0.7500 0.7226 0.0343 1.0000 Uani D . . . . .
C17 C 0.3898 0.7500 0.7708 0.0496 1.0000 Uani D . . . . .
C20 C 0.3372(2) 0.6169(4) 0.5704(2) 0.0725 1.0000 Uani . . . . . .
C21 C 0.2944(3) 0.6141(5) 0.6158(3) 0.0998 1.0000 Uani . . . . . .
C22 C 0.3505(3) 0.5291(3) 0.5457(2) 0.0770 1.0000 Uani . . . . . .
C23 C 0.4730(3) 0.7500 0.4789(2) 0.0612 1.0000 Uani S . . . . .
C24 C 0.4954(4) 0.6674(4) 0.4529(3) 0.1053 1.0000 Uani . . . . . .
C25 C 0.6479 0.7500 0.5725 0.0381 1.0000 Uani . . . . . .
C26 C 0.7177 0.7500 0.5602 0.0484 1.0000 Uani . . . . . .
C27 C 0.7294(3) 0.7500 0.5008(2) 0.0649 1.0000 Uani S . . . . .
C28 C 0.7464(2) 0.6684(5) 0.5856(2) 0.0888 1.0000 Uani . . . . . .
C29 C 0.9494(3) 0.0764(3) 0.6478(2) 0.0672 1.0000 Uani . . . . . .
C30 C 0.9376(3) 0.0283(3) 0.5968(2) 0.0739 1.0000 Uani . . . . . .
C31 C 0.9223(4) 0.0519(5) 0.6988(3) 0.1155 1.0000 Uani . . . . . .
C35 C 0.9289 0.2500 0.5268 0.0545 1.0000 Uani D . . . . .
C36 C 0.9187 0.2500 0.4662 0.0782 1.0000 Uani D . . . . .
C42 C 1.0913(3) 0.2500 0.7294(3) 0.0614 1.0000 Uani S . . . . .
C43 C 1.0970(4) 0.1666(6) 0.7607(4) 0.1388 1.0000 Uani . . . . . .
C44 C 0.8881 0.2500 0.7598 0.0794 1.0000 Uani D . . . . .
C45 C 0.8452 0.2500 0.8084 0.1066 1.0000 Uani D . . . . .
O1 O 0.5116 0.8298 0.6304 0.0302 1.0000 Uani . . . . . .
O2 O 0.4925 0.7500 0.5336 0.0435 1.0000 Uani . . . . . .
O3 O 0.3934 0.6601 0.5828 0.0453 1.0000 Uani . . . . . .
O4 O 0.4067 0.7500 0.6774 0.0360 1.0000 Uani . . . . . .
O5 O 0.4913 0.7500 0.7297 0.0326 1.0000 Uani . . . . . .
O6 O 0.6008 0.6608 0.7133 0.0367 1.0000 Uani D . . . . .
O7 O 0.6337 0.7500 0.6222 0.0366 1.0000 Uani . . . . . .
O8 O 0.6098 0.7500 0.5353 0.0478 1.0000 Uani . . . . . .
O9 O 0.9450 0.1702 0.6388 0.0371 1.0000 Uani . . . . . .
O10 O 1.0343 0.2500 0.7005 0.0558 1.0000 Uani . . . . . .
O11 O 1.0703 0.3386 0.6059 0.0582 1.0000 Uani D . . . . .
O12 O 0.9838 0.2500 0.5439 0.0498 1.0000 Uani . . . . . .
O13 O 0.8809 0.2500 0.5555 0.0487 1.0000 Uani . . . . . .
O14 O 0.8154 0.1601 0.6304 0.0609 1.0000 Uani D . . . . .
O15 O 0.8620 0.2500 0.7154 0.0512 1.0000 Uani . . . . . .
O16 O 0.9452 0.2500 0.7678 0.0895 1.0000 Uani . . . . . .
Ti1 Ti 0.4424 0.7500 0.6028 0.0307 1.0000 Uani . . . . . .
Ti2 Ti 0.5664 0.7500 0.6766 0.0269 1.0000 Uani . . . . . .
Ti3 Ti 0.8685 0.2500 0.6373 0.0367 1.0000 Uani . . . . . .
Ti4 Ti 1.0173 0.2500 0.6201 0.0421 1.0000 Uani . . . . . .
C130 C 0.61965(18) 0.5963(3) 0.74978(17) 0.0529 0.5904 Uani D . . 1 2 .
C131 C 0.6460(2) 0.6471(4) 0.7530(2) 0.0577 0.4096 Uani D . . 1 1 .
C150 C 0.6876(3) 0.6070(6) 0.7635(3) 0.0730 0.5904 Uani D . . 1 2 .
C151 C 0.6888(4) 0.5711(7) 0.7383(4) 0.0609 0.4096 Uani D . . 1 1 .
C140 C 0.5782(3) 0.5974(5) 0.7988(2) 0.0597 0.5904 Uani D . . 1 2 .
C141 C 0.6157(5) 0.6341(8) 0.8061(3) 0.0681 0.4096 Uani D . . 1 1 .
C320 C 0.75235(19) 0.1338(4) 0.6279(2) 0.1062 0.6419 Uani D . . 2 2 .
C321 C 0.7781(4) 0.0895(5) 0.6099(4) 0.0924 0.3581 Uani D . . 2 1 .
C330 C 0.7338(4) 0.1162(9) 0.5726(3) 0.1271 0.6419 Uani D . . 2 2 .
C331 C 0.7795(8) 0.0888(13) 0.5506(4) 0.1085 0.3581 Uani D . . 2 1 .
C340 C 0.7396(4) 0.0617(7) 0.6670(3) 0.1032 0.6419 Uani D . . 2 2 .
C341 C 0.7157(5) 0.0899(13) 0.6344(7) 0.1140 0.3581 Uani D . . 2 1 .
C390 C 1.1068(2) 0.4072(3) 0.5859(2) 0.0679 0.5065 Uani D . . 3 1 .
C391 C 1.1264(2) 0.3552(3) 0.5783(3) 0.0691 0.4935 Uani D . . 3 2 .
C410 C 1.1120(5) 0.3820(7) 0.5219(3) 0.0813 0.4935 Uani D . . 3 2 .
C411 C 1.1048(5) 0.4064(6) 0.5261(3) 0.0751 0.5065 Uani D . . 3 1 .
C400 C 1.1649(4) 0.4211(7) 0.6087(5) 0.0805 0.4935 Uani D . . 3 2 .
C401 C 1.1717(3) 0.4015(6) 0.6090(4) 0.0717 0.5065 Uani D . . 3 1 .
C370 C 0.8580 0.2854 0.4512 0.0824 0.5000 Uani D . . . . .
C380 C 0.9032 0.1426 0.4538 0.0917 0.5000 Uani D . . . . .
C381 C 0.9662 0.3207 0.4428 0.0829 0.5000 Uani D . . . . .
C460 C 0.8306 0.3573 0.8149 0.1202 0.5000 Uani D . . . . .
C461 C 0.8711 0.1857 0.8518 0.1118 0.5000 Uani D . . . . .
C180 C 0.4275 0.7604 0.8230 0.0519 0.5000 Uani D . . . . .
C190 C 0.3378 0.8127 0.7653 0.0544 0.5000 Uani D . . . . .
C191 C 0.3613 0.6461 0.7701 0.0550 0.5000 Uani D . . . . .
C470 C 0.7797 0.2369 0.7958 0.1112 0.5000 Uani D . . . . .
H101 H 0.4834 0.9350 0.5917 0.0462 1.0000 Uiso R . . . . .
H111 H 0.4444 0.9490 0.6748 0.0770 1.0000 Uiso R . . . . .
H112 H 0.5109 0.9593 0.7005 0.0769 1.0000 Uiso R . . . . .
H113 H 0.4848 1.0333 0.6623 0.0767 1.0000 Uiso R . . . . .
H121 H 0.5880 0.9261 0.5728 0.0746 1.0000 Uiso R . . . . .
H123 H 0.6071 0.9343 0.6340 0.0748 1.0000 Uiso R . . . . .
H122 H 0.5770 1.0167 0.6029 0.0750 1.0000 Uiso R . . . . .
H201 H 0.3157 0.6522 0.5420 0.0880 1.0000 Uiso R . . . . .
H211 H 0.2859 0.6740 0.6278 0.1500 1.0000 Uiso R . . . . .
H212 H 0.3146 0.5788 0.6433 0.1506 1.0000 Uiso R . . . . .
H213 H 0.2553 0.5873 0.6044 0.1495 1.0000 Uiso R . . . . .
H221 H 0.3733 0.5382 0.5134 0.1159 1.0000 Uiso R . . . . .
H223 H 0.3752 0.4936 0.5703 0.1166 1.0000 Uiso R . . . . .
H222 H 0.3126 0.5006 0.5361 0.1161 1.0000 Uiso R . . . . .
H231 H 0.4266 0.7500 0.4759 0.0731 1.0000 Uiso RS . . . . .
H241 H 0.4733 0.6604 0.4193 0.1580 1.0000 Uiso R . . . . .
H242 H 0.5398 0.6721 0.4471 0.1583 1.0000 Uiso R . . . . .
H243 H 0.4867 0.6184 0.4764 0.1580 1.0000 Uiso R . . . . .
H282 H 0.7910 0.6711 0.5824 0.1331 1.0000 Uiso R . . . . .
H283 H 0.7336 0.6663 0.6218 0.1325 1.0000 Uiso R . . . . .
H281 H 0.7305 0.6173 0.5681 0.1332 1.0000 Uiso R . . . . .
H301 H 0.9702 0.0409 0.5709 0.1106 1.0000 Uiso R . . . . .
H302 H 0.9355 -0.0338 0.6031 0.1112 1.0000 Uiso R . . . . .
H303 H 0.8978 0.0481 0.5824 0.1114 1.0000 Uiso R . . . . .
H312 H 0.9434 0.0839 0.7280 0.1734 1.0000 Uiso R . . . . .
H313 H 0.9300 -0.0113 0.7032 0.1732 1.0000 Uiso R . . . . .
H311 H 0.8768 0.0640 0.6978 0.1735 1.0000 Uiso R . . . . .
H421 H 1.1274 0.2500 0.7236 0.0747 1.0000 Uiso RS . . . . .
H432 H 1.1352 0.1653 0.7813 0.2078 1.0000 Uiso R . . . . .
H431 H 1.0629 0.1623 0.7856 0.2080 1.0000 Uiso R . . . . .
H433 H 1.0959 0.1154 0.7374 0.2082 1.0000 Uiso R . . . . .
H1301 H 0.6159 0.5385 0.7318 0.0630 0.5904 Uiso R . . 1 2 .
H1311 H 0.6700 0.7018 0.7560 0.0690 0.4096 Uiso R . . 1 1 .
H1501 H 0.7041 0.5526 0.7776 0.1101 0.5904 Uiso R . . 1 2 .
H1503 H 0.6922 0.6529 0.7895 0.1099 0.5904 Uiso R . . 1 2 .
H1502 H 0.7092 0.6223 0.7317 0.1102 0.5904 Uiso R . . 1 2 .
H1511 H 0.7182 0.5597 0.7665 0.0911 0.4096 Uiso R . . 1 1 .
H1512 H 0.7107 0.5855 0.7060 0.0909 0.4096 Uiso R . . 1 1 .
H1513 H 0.6646 0.5187 0.7316 0.0909 0.4096 Uiso R . . 1 1 .
H1402 H 0.5921 0.5523 0.8231 0.0893 0.5904 Uiso R . . 1 2 .
H1401 H 0.5814 0.6540 0.8157 0.0893 0.5904 Uiso R . . 1 2 .
H1403 H 0.5356 0.5868 0.7884 0.0892 0.5904 Uiso R . . 1 2 .
H1412 H 0.6473 0.6249 0.8327 0.1021 0.4096 Uiso R . . 1 1 .
H1411 H 0.5915 0.6854 0.8149 0.1022 0.4096 Uiso R . . 1 1 .
H1413 H 0.5897 0.5832 0.8034 0.1020 0.4096 Uiso R . . 1 1 .
H3201 H 0.7265 0.1851 0.6378 0.1271 0.6419 Uiso R . . 2 2 .
H3211 H 0.7990 0.0349 0.6207 0.1110 0.3581 Uiso R . . 2 1 .
H3302 H 0.6997 0.1549 0.5639 0.1908 0.6419 Uiso R . . 2 2 .
H3303 H 0.7207 0.0559 0.5707 0.1908 0.6419 Uiso R . . 2 2 .
H3301 H 0.7681 0.1264 0.5500 0.1915 0.6419 Uiso R . . 2 2 .
H3311 H 0.7487 0.0484 0.5367 0.1629 0.3581 Uiso R . . 2 1 .
H3312 H 0.8206 0.0708 0.5382 0.1630 0.3581 Uiso R . . 2 1 .
H3313 H 0.7701 0.1474 0.5383 0.1632 0.3581 Uiso R . . 2 1 .
H3402 H 0.6955 0.0482 0.6694 0.1552 0.6419 Uiso R . . 2 2 .
H3403 H 0.7543 0.0806 0.7018 0.1549 0.6419 Uiso R . . 2 2 .
H3401 H 0.7617 0.0084 0.6575 0.1551 0.6419 Uiso R . . 2 2 .
H3413 H 0.7012 0.0297 0.6356 0.1711 0.3581 Uiso R . . 2 1 .
H3412 H 0.7177 0.1150 0.6697 0.1711 0.3581 Uiso R . . 2 1 .
H3411 H 0.6884 0.1247 0.6122 0.1709 0.3581 Uiso R . . 2 1 .
H3901 H 1.0882 0.4627 0.5975 0.0821 0.5065 Uiso R . . 3 1 .
H3911 H 1.1506 0.3000 0.5773 0.0827 0.4935 Uiso R . . 3 2 .
H4102 H 1.1515 0.3870 0.5032 0.1220 0.4935 Uiso R . . 3 2 .
H4101 H 1.0912 0.4377 0.5226 0.1221 0.4935 Uiso R . . 3 2 .
H4103 H 1.0860 0.3381 0.5054 0.1222 0.4935 Uiso R . . 3 2 .
H4112 H 1.1222 0.4609 0.5134 0.1132 0.5065 Uiso R . . 3 1 .
H4111 H 1.1308 0.3582 0.5143 0.1133 0.5065 Uiso R . . 3 1 .
H4113 H 1.0622 0.3991 0.5145 0.1131 0.5065 Uiso R . . 3 1 .
H4003 H 1.2061 0.4240 0.5929 0.1210 0.4935 Uiso R . . 3 2 .
H4002 H 1.1684 0.4037 0.6456 0.1211 0.4935 Uiso R . . 3 2 .
H4001 H 1.1456 0.4784 0.6065 0.1210 0.4935 Uiso R . . 3 2 .
H4013 H 1.1968 0.4495 0.5954 0.1081 0.5065 Uiso R . . 3 1 .
H4012 H 1.1699 0.4041 0.6475 0.1081 0.5065 Uiso R . . 3 1 .
H4011 H 1.1901 0.3468 0.5977 0.1078 0.5065 Uiso R . . 3 1 .
H291 H 0.9932 0.0575 0.6592 0.0808 1.0000 Uiso R . . . . .
H271 H 0.7730 0.7500 0.4938 0.0779 1.0000 Uiso RS . . . . .
H272 H 0.7110 0.8010 0.4856 0.0779 1.0000 Uiso R . . . . .
H273 H 0.7110 0.6990 0.4856 0.0779 1.0000 Uiso R . . . . .
H1801 H 0.3998 0.7602 0.8525 0.0623 0.5000 Uiso . . . . . .
H1802 H 0.4498 0.8144 0.8223 0.0623 0.5000 Uiso . . . . . .
H1803 H 0.4561 0.7129 0.8263 0.0623 0.5000 Uiso . . . . . .
H1901 H 0.3123 0.8102 0.7962 0.0652 0.5000 Uiso . . . . . .
H1902 H 0.3539 0.8705 0.7613 0.0652 0.5000 Uiso . . . . . .
H1903 H 0.3136 0.7978 0.7349 0.0652 0.5000 Uiso . . . . . .
H1911 H 0.3332 0.6384 0.7990 0.0661 0.5000 Uiso . . . . . .
H1912 H 0.3947 0.6054 0.7733 0.0661 0.5000 Uiso . . . . . .
H1913 H 0.3399 0.6360 0.7375 0.0661 0.5000 Uiso . . . . . .
H4601 H 0.8037 0.3665 0.8445 0.1443 0.5000 Uiso . . . . . .
H4602 H 0.8686 0.3881 0.8205 0.1443 0.5000 Uiso . . . . . .
H4603 H 0.8110 0.3785 0.7835 0.1443 0.5000 Uiso . . . . . .
H4701 H 0.7559 0.2376 0.8277 0.1334 0.5000 Uiso . . . . . .
H4702 H 0.7746 0.1818 0.7785 0.1334 0.5000 Uiso . . . . . .
H4703 H 0.7659 0.2826 0.7729 0.1334 0.5000 Uiso . . . . . .
H4611 H 0.8441 0.1861 0.8818 0.1342 0.5000 Uiso . . . . . .
H4612 H 0.9116 0.2040 0.8623 0.1342 0.5000 Uiso . . . . . .
H4613 H 0.8731 0.1278 0.8376 0.1342 0.5000 Uiso . . . . . .
H3701 H 0.8538 0.2840 0.4136 0.0989 0.5000 Uiso . . . . . .
H3702 H 0.8547 0.3443 0.4634 0.0989 0.5000 Uiso . . . . . .
H3703 H 0.8260 0.2500 0.4670 0.0989 0.5000 Uiso . . . . . .
H3801 H 0.8960 0.1347 0.4168 0.1101 0.5000 Uiso . . . . . .
H3802 H 0.9378 0.1077 0.4644 0.1101 0.5000 Uiso . . . . . .
H3803 H 0.8672 0.1251 0.4732 0.1101 0.5000 Uiso . . . . . .
H3811 H 0.9618 0.3235 0.4052 0.0994 0.5000 Uiso . . . . . .
H3812 H 1.0077 0.3041 0.4515 0.0994 0.5000 Uiso . . . . . .
H3813 H 0.9574 0.3768 0.4577 0.0994 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.931(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . C11 . 1.508(5) yes
C10 . C12 . 1.518(5) yes
C10 . O1 . 1.439(3) yes
C10 . H101 . 0.995 no
C11 . H111 . 0.969 no
C11 . H112 . 0.964 no
C11 . H113 . 0.964 no
C12 . H121 . 0.963 no
C12 . H123 . 0.969 no
C12 . H122 . 0.976 no
C16 . C17 . 1.526 yes
C16 . O4 . 1.269 yes
C16 . O5 . 1.260 yes
C17 . C180 3_565 1.549 yes
C17 . C190 3_565 1.472 yes
C17 . C191 3_565 1.694 yes
C17 . C180 . 1.549 yes
C17 . C190 . 1.472 yes
C17 . C191 . 1.694 yes
C20 . C21 . 1.465(8) yes
C20 . C22 . 1.499(7) yes
C20 . O3 . 1.407(4) yes
C20 . H201 . 1.006 no
C21 . H211 . 0.977 no
C21 . H212 . 0.976 no
C21 . H213 . 0.975 no
C22 . H221 . 0.957 no
C22 . H223 . 0.976 no
C22 . H222 . 0.952 no
C23 . C24 3_565 1.495(7) yes
C23 . C24 . 1.495(7) yes
C23 . O2 . 1.436(5) yes
C23 . H231 . 0.996 no
C24 . H241 . 0.975 no
C24 . H242 . 0.965 no
C24 . H243 . 0.969 no
C25 . C26 . 1.526 yes
C25 . O7 . 1.284 yes
C25 . O8 . 1.240 yes
C26 . C28 3_565 1.525(6) yes
C26 . C27 . 1.512(6) yes
C26 . C28 . 1.525(6) yes
C27 . H273 3_565 0.950 no
C27 . H272 3_565 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H282 . 0.958 no
C28 . H283 . 0.952 no
C28 . H281 . 0.954 no
C29 . C30 . 1.498(7) yes
C29 . C31 . 1.456(8) yes
C29 . O9 . 1.448(4) yes
C29 . H291 . 1.023 no
C30 . H301 . 0.974 no
C30 . H302 . 0.957 no
C30 . H303 . 0.973 no
C31 . H312 . 0.989 no
C31 . H313 . 0.981 no
C31 . H311 . 0.990 no
C35 . C36 . 1.539 yes
C35 . O12 . 1.250 yes
C35 . O13 . 1.256 yes
C36 . C381 3_555 1.593 yes
C36 . C370 3_555 1.455 yes
C36 . C380 3_555 1.695 yes
C36 . C370 . 1.455 yes
C36 . C380 . 1.695 yes
C36 . C381 . 1.593 yes
C42 . C43 3_555 1.496(8) yes
C42 . C43 . 1.496(8) yes
C42 . O10 . 1.421(6) yes
C42 . H421 . 0.786 no
C43 . H432 . 0.969 no
C43 . H431 . 0.963 no
C43 . H433 . 0.973 no
C44 . C45 . 1.527 yes
C44 . O15 . 1.249 yes
C44 . O16 . 1.238 yes
C45 . C461 3_555 1.565 yes
C45 . C470 3_555 1.453 yes
C45 . C460 3_555 1.670 yes
C45 . C460 . 1.670 yes
C45 . C461 . 1.565 yes
C45 . C470 . 1.453 yes
O1 . Ti1 . 2.036 yes
O1 . Ti2 . 2.048 yes
O2 . Ti1 . 2.043 yes
O3 . Ti1 . 1.795 yes
O4 . Ti1 . 2.024 yes
O5 . Ti2 . 2.091 yes
O6 . Ti2 . 1.798 yes
O6 . C131 . 1.407(4) yes
O6 . Ti2 . 1.798 yes
O6 . C130 . 1.402(4) yes
O7 . Ti2 . 1.987 yes
O9 . Ti3 . 2.039 yes
O9 . Ti4 . 2.021 yes
O10 . Ti4 . 2.052 yes
O11 . Ti4 . 1.798 yes
O11 . C390 . 1.396(5) yes
O11 . Ti4 . 1.798 yes
O11 . C391 . 1.410(5) yes
O12 . Ti4 . 2.045 yes
O13 . Ti3 . 2.071 yes
O14 . Ti3 . 1.787 yes
O14 . C321 . 1.434(6) yes
O14 . Ti3 . 1.787 yes
O14 . C320 . 1.410(4) yes
O15 . Ti3 . 1.968 yes
Ti1 . Ti2 . 3.238 yes
C130 . C150 . 1.504(5) yes
C130 . C140 . 1.518(5) yes
C130 . H1301 . 0.991 no
C131 . C151 . 1.521(6) yes
C131 . C141 . 1.495(6) yes
C131 . H1311 . 0.980 no
C150 . H1501 . 0.966 no
C150 . H1503 . 0.961 no
C150 . H1502 . 0.952 no
C151 . H1511 . 0.964 no
C151 . H1512 . 0.963 no
C151 . H1513 . 0.965 no
C140 . H1402 . 0.964 no
C140 . H1401 . 0.962 no
C140 . H1403 . 0.964 no
C141 . H1412 . 0.960 no
C141 . H1411 . 0.962 no
C141 . H1413 . 0.956 no
C320 . C330 . 1.469(6) yes
C320 . C340 . 1.497(6) yes
C320 . H3201 . 0.988 no
C321 . C331 . 1.490(7) yes
C321 . C341 . 1.472(7) yes
C321 . H3211 . 0.980 no
C330 . H3302 . 0.964 no
C330 . H3303 . 0.959 no
C330 . H3301 . 0.941 no
C331 . H3311 . 0.967 no
C331 . H3312 . 0.973 no
C331 . H3313 . 0.964 no
C340 . H3402 . 0.969 no
C340 . H3403 . 0.973 no
C340 . H3401 . 0.967 no
C341 . H3413 . 0.967 no
C341 . H3412 . 0.966 no
C341 . H3411 . 0.966 no
C390 . C411 . 1.503(6) yes
C390 . C401 . 1.508(6) yes
C390 . H3901 . 0.978 no
C391 . C410 . 1.506(6) yes
C391 . C400 . 1.506(6) yes
C391 . H3911 . 0.987 no
C410 . H4102 . 0.972 no
C410 . H4101 . 0.957 no
C410 . H4103 . 0.963 no
C411 . H4112 . 0.962 no
C411 . H4111 . 0.967 no
C411 . H4113 . 0.964 no
C400 . H4003 . 0.969 no
C400 . H4002 . 0.967 no
C400 . H4001 . 0.966 no
C401 . H4013 . 0.970 no
C401 . H4012 . 0.968 no
C401 . H4011 . 0.964 no
C370 . C380 3_555 1.463 yes
C370 . C370 3_555 1.075 yes
C370 . H3701 . 0.950 no
C370 . H3702 . 0.950 no
C370 . H3703 . 0.957 no
C380 . H3702 3_555 1.086 no
C380 . C381 3_555 1.486 yes
C380 . H3813 3_555 1.201 no
C380 . H3801 . 0.950 no
C380 . H3802 . 0.950 no
C380 . H3803 . 0.950 no
C381 . H3811 . 0.950 no
C381 . H3812 . 0.950 no
C381 . H3813 . 0.950 no
C460 . H4613 3_555 1.099 no
C460 . C461 3_555 1.428 yes
C460 . C470 3_555 1.862 yes
C460 . H4601 . 0.950 no
C460 . H4602 . 0.950 no
C460 . H4603 . 0.950 no
C461 . H4611 . 0.950 no
C461 . H4612 . 0.950 no
C461 . H4613 . 0.950 no
C180 . H1801 3_565 1.000 no
C180 . H1802 3_565 1.233 no
C180 . H1803 3_565 0.739 no
C180 . H1801 . 0.950 no
C180 . H1802 . 0.950 no
C180 . H1803 . 0.950 no
C190 . H1911 3_565 1.130 no
C190 . H1913 3_565 1.049 no
C190 . C191 3_565 0.813 yes
C190 . H1901 . 0.950 no
C190 . H1902 . 0.950 no
C190 . H1903 . 0.950 no
C191 . H1911 . 0.950 no
C191 . H1912 . 0.950 no
C191 . H1913 . 0.950 no
C470 . H4701 3_555 1.026 no
C470 . H4702 3_555 1.316 no
C470 . H4703 3_555 0.711 no
C470 . H4701 . 0.950 no
C470 . H4702 . 0.950 no
C470 . H4703 . 0.950 no
H1802 . H1803 3_565 0.448 no
H1902 . H1913 3_565 0.677 no
H4602 . H4613 3_555 0.503 no
H4701 . H4701 3_555 0.377 no
H4702 . H4703 3_555 0.589 no
H3702 . H3803 3_555 0.589 no
H3802 . H3813 3_555 0.509 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . C10 . C12 . 113.6(3) yes
C11 . C10 . O1 . 110.1(3) yes
C12 . C10 . O1 . 110.3(3) yes
C11 . C10 . H101 . 105.8 no
C12 . C10 . H101 . 110.2 no
O1 . C10 . H101 . 106.4 no
C10 . C11 . H111 . 107.5 no
C10 . C11 . H112 . 110.8 no
H111 . C11 . H112 . 108.8 no
C10 . C11 . H113 . 110.2 no
H111 . C11 . H113 . 109.4 no
H112 . C11 . H113 . 110.2 no
C10 . C12 . H121 . 107.1 no
C10 . C12 . H123 . 109.2 no
H121 . C12 . H123 . 111.2 no
C10 . C12 . H122 . 107.0 no
H121 . C12 . H122 . 110.0 no
H123 . C12 . H122 . 112.0 no
C17 . C16 . O4 . 116.04 yes
C17 . C16 . O5 . 119.34 yes
O4 . C16 . O5 . 124.62 yes
C180 3_565 C17 . C16 . 110.73 yes
C180 3_565 C17 . C190 3_565 114.12 yes
C16 . C17 . C190 3_565 112.68 yes
C180 3_565 C17 . C191 3_565 107.03 yes
C16 . C17 . C191 3_565 102.13 yes
C190 3_565 C17 . C191 3_565 109.28 yes
C180 3_565 C17 . C180 . 11.70 yes
C16 . C17 . C180 . 110.73 yes
C190 3_565 C17 . C180 . 122.73 yes
C191 3_565 C17 . C180 . 95.89 yes
C180 3_565 C17 . C190 . 122.73 yes
C16 . C17 . C190 . 112.68 yes
C190 3_565 C17 . C190 . 80.67 yes
C191 3_565 C17 . C190 . 28.67 yes
C180 . C17 . C190 . 114.12 yes
C180 3_565 C17 . C191 . 95.89 yes
C16 . C17 . C191 . 102.13 yes
C190 3_565 C17 . C191 . 28.67 yes
C191 3_565 C17 . C191 . 137.75 yes
C180 . C17 . C191 . 107.03 yes
C190 . C17 . C191 . 109.28 yes
C21 . C20 . C22 . 114.5(5) yes
C21 . C20 . O3 . 112.1(4) yes
C22 . C20 . O3 . 110.2(4) yes
C21 . C20 . H201 . 106.3 no
C22 . C20 . H201 . 105.6 no
O3 . C20 . H201 . 107.6 no
C20 . C21 . H211 . 109.3 no
C20 . C21 . H212 . 106.8 no
H211 . C21 . H212 . 112.1 no
C20 . C21 . H213 . 108.7 no
H211 . C21 . H213 . 108.7 no
H212 . C21 . H213 . 111.2 no
C20 . C22 . H221 . 108.5 no
C20 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.9 no
C20 . C22 . H222 . 110.4 no
H221 . C22 . H222 . 106.6 no
H223 . C22 . H222 . 111.8 no
C24 3_565 C23 . C24 . 114.3(7) yes
C24 3_565 C23 . O2 . 108.9(4) yes
C24 . C23 . O2 . 108.9(4) yes
C24 3_565 C23 . H231 . 106.7 no
C24 . C23 . H231 . 106.7 no
O2 . C23 . H231 . 111.2 no
C23 . C24 . H241 . 108.3 no
C23 . C24 . H242 . 108.8 no
H241 . C24 . H242 . 110.9 no
C23 . C24 . H243 . 108.5 no
H241 . C24 . H243 . 110.4 no
H242 . C24 . H243 . 109.9 no
C26 . C25 . O7 . 115.40 yes
C26 . C25 . O8 . 119.46 yes
O7 . C25 . O8 . 125.15 yes
C25 . C26 . C28 3_565 108.1(2) yes
C25 . C26 . C27 . 111.3(2) yes
C28 3_565 C26 . C27 . 110.2(3) yes
C25 . C26 . C28 . 108.1(2) yes
C28 3_565 C26 . C28 . 108.9(6) yes
C27 . C26 . C28 . 110.2(3) yes
C26 . C27 . H273 3_565 109.1 no
C26 . C27 . H272 3_565 109.1 no
H273 3_565 C27 . H272 3_565 109.5 no
C26 . C27 . H271 . 110.2 no
H273 3_565 C27 . H271 . 109.5 no
H272 3_565 C27 . H271 . 109.5 no
C26 . C27 . H272 . 109.1 no
H272 3_565 C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.1 no
H273 3_565 C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H282 . 109.4 no
C26 . C28 . H283 . 108.1 no
H282 . C28 . H283 . 111.6 no
C26 . C28 . H281 . 109.0 no
H282 . C28 . H281 . 110.7 no
H283 . C28 . H281 . 108.0 no
C30 . C29 . C31 . 124.1(6) yes
C30 . C29 . O9 . 109.6(4) yes
C31 . C29 . O9 . 111.4(5) yes
C30 . C29 . H291 . 104.9 no
C31 . C29 . H291 . 92.8 no
O9 . C29 . H291 . 112.4 no
C29 . C30 . H301 . 110.7 no
C29 . C30 . H302 . 110.3 no
H301 . C30 . H302 . 109.8 no
C29 . C30 . H303 . 108.4 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 109.1 no
C29 . C31 . H312 . 110.0 no
C29 . C31 . H313 . 106.4 no
H312 . C31 . H313 . 108.7 no
C29 . C31 . H311 . 108.8 no
H312 . C31 . H311 . 112.2 no
H313 . C31 . H311 . 110.5 no
C36 . C35 . O12 . 118.32 yes
C36 . C35 . O13 . 116.78 yes
O12 . C35 . O13 . 124.89 yes
C35 . C36 . C381 3_555 105.85 yes
C35 . C36 . C370 3_555 112.51 yes
C381 3_555 C36 . C370 3_555 103.08 yes
C35 . C36 . C380 3_555 102.11 yes
C381 3_555 C36 . C380 3_555 135.03 yes
C370 3_555 C36 . C380 3_555 97.72 yes
C35 . C36 . C370 . 112.51 yes
C381 3_555 C36 . C370 . 136.48 yes
C370 3_555 C36 . C370 . 43.37 yes
C380 3_555 C36 . C370 . 54.72 yes
C35 . C36 . C380 . 102.11 yes
C381 3_555 C36 . C380 . 53.61 yes
C370 3_555 C36 . C380 . 54.72 yes
C380 3_555 C36 . C380 . 148.90 yes
C370 . C36 . C380 . 97.72 yes
C35 . C36 . C381 . 105.85 yes
C381 3_555 C36 . C381 . 84.91 yes
C370 3_555 C36 . C381 . 136.48 yes
C380 3_555 C36 . C381 . 53.61 yes
C370 . C36 . C381 . 103.08 yes
C380 . C36 . C381 . 135.03 yes
C43 3_555 C42 . C43 . 115.9(10) yes
C43 3_555 C42 . O10 . 109.7(4) yes
C43 . C42 . O10 . 109.7(4) yes
C43 3_555 C42 . H421 . 91.1 no
C43 . C42 . H421 . 91.1 no
O10 . C42 . H421 . 138.5 no
C42 . C43 . H432 . 111.5 no
C42 . C43 . H431 . 109.7 no
H432 . C43 . H431 . 106.9 no
C42 . C43 . H433 . 111.2 no
H432 . C43 . H433 . 108.8 no
H431 . C43 . H433 . 108.6 no
C45 . C44 . O15 . 116.32 yes
C45 . C44 . O16 . 117.66 yes
O15 . C44 . O16 . 126.02 yes
C44 . C45 . C461 3_555 110.09 yes
C44 . C45 . C470 3_555 114.01 yes
C461 3_555 C45 . C470 3_555 114.06 yes
C44 . C45 . C460 3_555 101.02 yes
C461 3_555 C45 . C460 3_555 127.52 yes
C470 3_555 C45 . C460 3_555 88.50 yes
C44 . C45 . C460 . 101.02 yes
C461 3_555 C45 . C460 . 52.27 yes
C470 3_555 C45 . C460 . 72.85 yes
C460 3_555 C45 . C460 . 155.53 yes
C44 . C45 . C461 . 110.09 yes
C461 3_555 C45 . C461 . 77.32 yes
C470 3_555 C45 . C461 . 125.41 yes
C460 3_555 C45 . C461 . 52.27 yes
C460 . C45 . C461 . 127.52 yes
C44 . C45 . C470 . 114.01 yes
C461 3_555 C45 . C470 . 125.41 yes
C470 3_555 C45 . C470 . 15.80 yes
C460 3_555 C45 . C470 . 72.85 yes
C460 . C45 . C470 . 88.50 yes
C461 . C45 . C470 . 114.06 yes
C10 . O1 . Ti1 . 123.31(14) yes
C10 . O1 . Ti2 . 131.46(14) yes
Ti1 . O1 . Ti2 . 104.89 yes
C23 . O2 . Ti1 . 131.4(3) yes
C20 . O3 . Ti1 . 156.7(2) yes
C16 . O4 . Ti1 . 131.28 yes
C16 . O5 . Ti2 . 132.15 yes
Ti2 . O6 . C131 . 139.3(2) yes
Ti2 . O6 . C130 . 168.87(16) yes
C25 . O7 . Ti2 . 147.13 yes
C29 . O9 . Ti3 . 129.9(2) yes
C29 . O9 . Ti4 . 125.3(2) yes
Ti3 . O9 . Ti4 . 104.73 yes
C42 . O10 . Ti4 . 131.0(3) yes
Ti4 . O11 . C390 . 170.0(3) yes
Ti4 . O11 . C391 . 140.4(2) yes
C35 . O12 . Ti4 . 130.65 yes
C35 . O13 . Ti3 . 132.39 yes
Ti3 . O14 . C321 . 164.2(4) yes
Ti3 . O14 . C320 . 146.2(3) yes
C44 . O15 . Ti3 . 149.21 yes
O2 . Ti1 . O1 3_565 84.67 yes
O2 . Ti1 . O1 . 84.67 yes
O1 3_565 Ti1 . O1 . 73.13 yes
O2 . Ti1 . O4 . 170.56 yes
O1 3_565 Ti1 . O4 . 87.75 yes
O1 . Ti1 . O4 . 87.75 yes
O2 . Ti1 . O3 3_565 93.93 yes
O1 3_565 Ti1 . O3 3_565 166.97 yes
O1 . Ti1 . O3 3_565 93.85 yes
O4 . Ti1 . O3 3_565 92.18 yes
O2 . Ti1 . O3 . 93.93 yes
O1 3_565 Ti1 . O3 . 93.85 yes
O1 . Ti1 . O3 . 166.97 yes
O4 . Ti1 . O3 . 92.18 yes
O3 3_565 Ti1 . O3 . 99.17 yes
O2 . Ti1 . Ti2 . 93.22 yes
O1 3_565 Ti1 . Ti2 . 37.69 yes
O1 . Ti1 . Ti2 . 37.69 yes
O4 . Ti1 . Ti2 . 77.34 yes
O3 3_565 Ti1 . Ti2 . 129.78 yes
O3 . Ti1 . Ti2 . 129.78 yes
Ti1 . Ti2 . O5 . 74.60 yes
Ti1 . Ti2 . O1 . 37.42 yes
O5 . Ti2 . O1 . 85.46 yes
Ti1 . Ti2 . O1 3_565 37.42 yes
O5 . Ti2 . O1 3_565 85.46 yes
O1 . Ti2 . O1 3_565 72.61 yes
Ti1 . Ti2 . O7 . 101.68 yes
O5 . Ti2 . O7 . 176.28 yes
O1 . Ti2 . O7 . 91.54 yes
O1 3_565 Ti2 . O7 . 91.54 yes
Ti1 . Ti2 . O6 . 129.03 yes
O5 . Ti2 . O6 . 89.28 yes
O1 . Ti2 . O6 . 166.44 yes
O1 3_565 Ti2 . O6 . 94.53 yes
O7 . Ti2 . O6 . 93.16 yes
Ti1 . Ti2 . O6 3_565 129.03 yes
O5 . Ti2 . O6 3_565 89.28 yes
O1 . Ti2 . O6 3_565 94.53 yes
O1 3_565 Ti2 . O6 3_565 166.44 yes
O7 . Ti2 . O6 3_565 93.16 yes
O6 . Ti2 . O6 3_565 97.90 yes
O13 . Ti3 . O9 . 85.15 yes
O13 . Ti3 . O9 3_555 85.15 yes
O9 . Ti3 . O9 3_555 72.97 yes
O13 . Ti3 . O15 . 176.74 yes
O9 . Ti3 . O15 . 92.23 yes
O9 3_555 Ti3 . O15 . 92.23 yes
O13 . Ti3 . O14 3_555 89.19 yes
O9 . Ti3 . O14 3_555 165.60 yes
O9 3_555 Ti3 . O14 3_555 93.38 yes
O15 . Ti3 . O14 3_555 92.91 yes
O13 . Ti3 . O14 . 89.19 yes
O9 . Ti3 . O14 . 93.38 yes
O9 3_555 Ti3 . O14 . 165.60 yes
O15 . Ti3 . O14 . 92.91 yes
O14 3_555 Ti3 . O14 . 99.78 yes
O10 . Ti4 . O12 . 169.69 yes
O10 . Ti4 . O9 3_555 84.73 yes
O12 . Ti4 . O9 3_555 87.03 yes
O10 . Ti4 . O9 . 84.73 yes
O12 . Ti4 . O9 . 87.03 yes
O9 3_555 Ti4 . O9 . 73.74 yes
O10 . Ti4 . O11 3_555 94.81 yes
O12 . Ti4 . O11 3_555 92.01 yes
O9 3_555 Ti4 . O11 3_555 168.32 yes
O9 . Ti4 . O11 3_555 94.59 yes
O10 . Ti4 . O11 . 94.81 yes
O12 . Ti4 . O11 . 92.01 yes
O9 3_555 Ti4 . O11 . 94.59 yes
O9 . Ti4 . O11 . 168.32 yes
O11 3_555 Ti4 . O11 . 97.07 yes
O6 . C130 . C150 . 110.73(7) yes
O6 . C130 . C140 . 110.77(7) yes
C150 . C130 . C140 . 112.23(7) yes
O6 . C130 . H1301 . 107.4 no
C150 . C130 . H1301 . 106.1 no
C140 . C130 . H1301 . 109.3 no
O6 . C131 . C151 . 110.76(7) yes
O6 . C131 . C141 . 110.72(7) yes
C151 . C131 . C141 . 112.22(7) yes
O6 . C131 . H1311 . 106.8 no
C151 . C131 . H1311 . 110.3 no
C141 . C131 . H1311 . 105.8 no
C130 . C150 . H1501 . 110.3 no
C130 . C150 . H1503 . 109.5 no
H1501 . C150 . H1503 . 109.5 no
C130 . C150 . H1502 . 107.8 no
H1501 . C150 . H1502 . 109.8 no
H1503 . C150 . H1502 . 110.0 no
C131 . C151 . H1511 . 110.7 no
C131 . C151 . H1512 . 109.1 no
H1511 . C151 . H1512 . 110.0 no
C131 . C151 . H1513 . 110.3 no
H1511 . C151 . H1513 . 109.2 no
H1512 . C151 . H1513 . 107.5 no
C130 . C140 . H1402 . 109.0 no
C130 . C140 . H1401 . 109.2 no
H1402 . C140 . H1401 . 109.5 no
C130 . C140 . H1403 . 109.4 no
H1402 . C140 . H1403 . 110.1 no
H1401 . C140 . H1403 . 109.6 no
C131 . C141 . H1412 . 109.5 no
C131 . C141 . H1411 . 109.4 no
H1412 . C141 . H1411 . 109.8 no
C131 . C141 . H1413 . 107.2 no
H1412 . C141 . H1413 . 110.0 no
H1411 . C141 . H1413 . 111.0 no
O14 . C320 . C330 . 110.63(7) yes
O14 . C320 . C340 . 110.68(7) yes
C330 . C320 . C340 . 115.92(7) yes
O14 . C320 . H3201 . 107.5 no
C330 . C320 . H3201 . 103.3 no
C340 . C320 . H3201 . 108.2 no
O14 . C321 . C331 . 110.67(7) yes
O14 . C321 . C341 . 110.64(7) yes
C331 . C321 . C341 . 115.91(7) yes
O14 . C321 . H3211 . 106.3 no
C331 . C321 . H3211 . 105.1 no
C341 . C321 . H3211 . 107.6 no
C320 . C330 . H3302 . 107.9 no
C320 . C330 . H3303 . 107.5 no
H3302 . C330 . H3303 . 110.5 no
C320 . C330 . H3301 . 109.2 no
H3302 . C330 . H3301 . 110.8 no
H3303 . C330 . H3301 . 110.9 no
C321 . C331 . H3311 . 110.6 no
C321 . C331 . H3312 . 110.0 no
H3311 . C331 . H3312 . 108.9 no
C321 . C331 . H3313 . 108.1 no
H3311 . C331 . H3313 . 109.1 no
H3312 . C331 . H3313 . 110.2 no
C320 . C340 . H3402 . 111.9 no
C320 . C340 . H3403 . 108.2 no
H3402 . C340 . H3403 . 108.7 no
C320 . C340 . H3401 . 111.3 no
H3402 . C340 . H3401 . 108.4 no
H3403 . C340 . H3401 . 108.1 no
C321 . C341 . H3413 . 107.6 no
C321 . C341 . H3412 . 110.3 no
H3413 . C341 . H3412 . 111.1 no
C321 . C341 . H3411 . 108.1 no
H3413 . C341 . H3411 . 110.0 no
H3412 . C341 . H3411 . 109.8 no
O11 . C390 . C411 . 109.68(7) yes
O11 . C390 . C401 . 109.66(7) yes
C411 . C390 . C401 . 114.20(7) yes
O11 . C390 . H3901 . 108.0 no
C411 . C390 . H3901 . 106.9 no
C401 . C390 . H3901 . 108.1 no
O11 . C391 . C410 . 109.68(7) yes
O11 . C391 . C400 . 109.68(7) yes
C410 . C391 . C400 . 114.20(7) yes
O11 . C391 . H3911 . 107.9 no
C410 . C391 . H3911 . 108.2 no
C400 . C391 . H3911 . 106.9 no
C391 . C410 . H4102 . 107.3 no
C391 . C410 . H4101 . 108.5 no
H4102 . C410 . H4101 . 110.2 no
C391 . C410 . H4103 . 109.7 no
H4102 . C410 . H4103 . 110.5 no
H4101 . C410 . H4103 . 110.6 no
C390 . C411 . H4112 . 108.3 no
C390 . C411 . H4111 . 107.2 no
H4112 . C411 . H4111 . 109.1 no
C390 . C411 . H4113 . 109.4 no
H4112 . C411 . H4113 . 111.3 no
H4111 . C411 . H4113 . 111.5 no
C391 . C400 . H4003 . 108.8 no
C391 . C400 . H4002 . 110.3 no
H4003 . C400 . H4002 . 109.5 no
C391 . C400 . H4001 . 109.7 no
H4003 . C400 . H4001 . 108.9 no
H4002 . C400 . H4001 . 109.6 no
C390 . C401 . H4013 . 109.5 no
C390 . C401 . H4012 . 110.2 no
H4013 . C401 . H4012 . 110.1 no
C390 . C401 . H4011 . 108.3 no
H4013 . C401 . H4011 . 108.6 no
H4012 . C401 . H4011 . 110.2 no
C380 3_555 C370 . C36 . 71.04 yes
C380 3_555 C370 . C370 3_555 138.49 yes
C36 . C370 . C370 3_555 68.32 yes
C380 3_555 C370 . H3701 . 97.0 no
C36 . C370 . H3701 . 109.5 no
C370 3_555 C370 . H3701 . 88.8 no
C380 3_555 C370 . H3702 . 47.9 no
C36 . C370 . H3702 . 109.5 no
C370 3_555 C370 . H3702 . 160.7 no
H3701 . C370 . H3702 . 109.5 no
C380 3_555 C370 . H3703 . 151.3 no
C36 . C370 . H3703 . 109.0 no
C370 3_555 C370 . H3703 . 55.8 no
H3701 . C370 . H3703 . 109.3 no
H3702 . C370 . H3703 . 110.1 no
H3702 3_555 C380 . C381 3_555 147.3 no
H3702 3_555 C380 . C370 3_555 40.5 no
C381 3_555 C380 . C370 3_555 108.14 yes
H3702 3_555 C380 . H3813 3_555 162.0 no
C381 3_555 C380 . H3813 3_555 39.7 no
C370 3_555 C380 . H3813 3_555 145.7 no
H3702 3_555 C380 . C36 . 88.2 no
C381 3_555 C380 . C36 . 59.66 yes
C370 3_555 C380 . C36 . 54.25 yes
H3813 3_555 C380 . C36 . 91.8 no
H3702 3_555 C380 . H3801 . 94.9 no
C381 3_555 C380 . H3801 . 90.8 no
C370 3_555 C380 . H3801 . 86.8 no
H3813 3_555 C380 . H3801 . 102.0 no
C36 . C380 . H3801 . 109.5 no
H3702 3_555 C380 . H3802 . 141.9 no
C381 3_555 C380 . H3802 . 63.5 no
C370 3_555 C380 . H3802 . 161.1 no
H3813 3_555 C380 . H3802 . 23.9 no
C36 . C380 . H3802 . 109.5 no
H3702 3_555 C380 . H3803 . 32.8 no
C381 3_555 C380 . H3803 . 159.6 no
C370 3_555 C380 . H3803 . 72.2 no
H3813 3_555 C380 . H3803 . 132.3 no
C36 . C380 . H3803 . 109.5 no
H3801 . C380 . H3802 . 109.5 no
H3801 . C380 . H3803 . 109.5 no
H3802 . C380 . H3803 . 109.5 no
C36 . C381 . C380 3_555 66.72 yes
C36 . C381 . H3811 . 109.5 no
C380 3_555 C381 . H3811 . 94.5 no
C36 . C381 . H3812 . 109.5 no
C380 3_555 C381 . H3812 . 155.1 no
H3811 . C381 . H3812 . 109.5 no
C36 . C381 . H3813 . 109.5 no
C380 3_555 C381 . H3813 . 53.8 no
H3811 . C381 . H3813 . 109.5 no
H3812 . C381 . H3813 . 109.5 no
H4613 3_555 C460 . C461 3_555 41.7 no
H4613 3_555 C460 . C45 . 95.4 no
C461 3_555 C460 . C45 . 60.10 yes
H4613 3_555 C460 . C470 3_555 141.0 no
C461 3_555 C460 . C470 3_555 99.82 yes
C45 . C460 . C470 3_555 48.20 yes
H4613 3_555 C460 . H4601 . 93.9 no
C461 3_555 C460 . H4601 . 85.9 no
C45 . C460 . H4601 . 109.5 no
C470 3_555 C460 . H4601 . 87.7 no
H4613 3_555 C460 . H4602 . 27.2 no
C461 3_555 C460 . H4602 . 66.9 no
C45 . C460 . H4602 . 109.5 no
C470 3_555 C460 . H4602 . 156.6 no
H4601 . C460 . H4602 . 109.5 no
H4613 3_555 C460 . H4603 . 136.6 no
C461 3_555 C460 . H4603 . 164.2 no
C45 . C460 . H4603 . 109.5 no
C470 3_555 C460 . H4603 . 77.8 no
H4601 . C460 . H4603 . 109.5 no
H4602 . C460 . H4603 . 109.5 no
C45 . C461 . C460 3_555 67.63 yes
C45 . C461 . H4611 . 109.5 no
C460 3_555 C461 . H4611 . 98.6 no
C45 . C461 . H4612 . 109.5 no
C460 3_555 C461 . H4612 . 150.5 no
H4611 . C461 . H4612 . 109.5 no
C45 . C461 . H4613 . 109.5 no
C460 3_555 C461 . H4613 . 50.3 no
H4611 . C461 . H4613 . 109.5 no
H4612 . C461 . H4613 . 109.5 no
C17 . C180 . H1801 3_565 106.5 no
C17 . C180 . H1802 3_565 95.4 no
H1801 3_565 C180 . H1802 3_565 87.3 no
C17 . C180 . H1803 3_565 125.7 no
H1801 3_565 C180 . H1803 3_565 125.5 no
H1802 3_565 C180 . H1803 3_565 100.7 no
C17 . C180 . H1801 . 109.5 no
H1801 3_565 C180 . H1801 . 18.1 no
H1802 3_565 C180 . H1801 . 104.7 no
H1803 3_565 C180 . H1801 . 115.6 no
C17 . C180 . H1802 . 109.5 no
H1801 3_565 C180 . H1802 . 125.8 no
H1802 3_565 C180 . H1802 . 126.9 no
H1803 3_565 C180 . H1802 . 27.3 no
H1801 . C180 . H1802 . 109.5 no
C17 . C180 . H1803 . 109.5 no
H1801 3_565 C180 . H1803 . 94.6 no
H1802 3_565 C180 . H1803 . 18.5 no
H1803 3_565 C180 . H1803 . 82.7 no
H1801 . C180 . H1803 . 109.5 no
H1802 . C180 . H1803 . 109.5 no
H1911 3_565 C190 . H1913 3_565 90.7 no
H1911 3_565 C190 . C17 . 115.0 no
H1913 3_565 C190 . C17 . 120.8 no
H1911 3_565 C190 . C191 3_565 55.7 no
H1913 3_565 C190 . C191 3_565 59.8 no
C17 . C190 . C191 3_565 91.03 yes
H1911 3_565 C190 . H1901 . 50.6 no
H1913 3_565 C190 . H1901 . 126.8 no
C17 . C190 . H1901 . 109.5 no
C191 3_565 C190 . H1901 . 105.5 no
H1911 3_565 C190 . H1902 . 60.2 no
H1913 3_565 C190 . H1902 . 39.2 no
C17 . C190 . H1902 . 109.5 no
C191 3_565 C190 . H1902 . 22.5 no
H1901 . C190 . H1902 . 109.5 no
H1911 3_565 C190 . H1903 . 135.3 no
H1913 3_565 C190 . H1903 . 70.4 no
C17 . C190 . H1903 . 109.5 no
C191 3_565 C190 . H1903 . 129.7 no
H1901 . C190 . H1903 . 109.5 no
H1902 . C190 . H1903 . 109.5 no
C17 . C191 . C190 3_565 60.30 yes
C17 . C191 . H1911 . 109.5 no
C190 3_565 C191 . H1911 . 79.3 no
C17 . C191 . H1912 . 109.5 no
C190 3_565 C191 . H1912 . 168.9 no
H1911 . C191 . H1912 . 109.5 no
C17 . C191 . H1913 . 109.5 no
C190 3_565 C191 . H1913 . 72.6 no
H1911 . C191 . H1913 . 109.5 no
H1912 . C191 . H1913 . 109.5 no
H4701 3_555 C470 . C45 . 105.0 no
H4701 3_555 C470 . H4702 3_555 82.0 no
C45 . C470 . H4702 3_555 91.4 no
H4701 3_555 C470 . C460 3_555 112.4 no
C45 . C470 . C460 3_555 58.95 yes
H4702 3_555 C470 . C460 3_555 149.0 no
H4701 3_555 C470 . H4703 3_555 125.5 no
C45 . C470 . H4703 3_555 129.6 no
H4702 3_555 C470 . H4703 3_555 95.2 no
C460 3_555 C470 . H4703 3_555 97.6 no
H4701 3_555 C470 . H4701 . 21.5 no
C45 . C470 . H4701 . 109.5 no
H4702 3_555 C470 . H4701 . 102.8 no
C460 3_555 C470 . H4701 . 96.1 no
H4703 3_555 C470 . H4701 . 117.5 no
H4701 3_555 C470 . H4702 . 129.2 no
C45 . C470 . H4702 . 109.5 no
H4702 3_555 C470 . H4702 . 132.0 no
C460 3_555 C470 . H4702 . 60.5 no
H4703 3_555 C470 . H4702 . 38.3 no
H4701 3_555 C470 . H4703 . 92.3 no
C45 . C470 . H4703 . 109.5 no
H4702 3_555 C470 . H4703 . 23.9 no
C460 3_555 C470 . H4703 . 154.4 no
H4703 3_555 C470 . H4703 . 71.7 no
H4701 . C470 . H4702 . 109.5 no
H4701 . C470 . H4703 . 109.5 no
H4702 . C470 . H4703 . 109.5 no
C180 3_565 H1801 . C180 . 18.4 no
C180 . H1802 . C180 3_565 7.4 no
C180 . H1802 . H1803 3_565 49.2 no
C180 3_565 H1802 . H1803 3_565 42.2 no
C180 . H1803 . H1802 3_565 119.4 no
C180 . H1803 . C180 3_565 16.1 no
H1802 3_565 H1803 . C180 3_565 103.5 no
H1913 3_565 H1902 . C190 . 78.3 no
C190 3_565 H1911 . C191 . 45.0 no
H1902 3_565 H1913 . C190 3_565 62.5 no
H1902 3_565 H1913 . C191 . 17.8 no
C190 3_565 H1913 . C191 . 47.7 no
H4613 3_555 H4602 . C460 . 93.1 no
C470 3_555 H4701 . C470 . 22.9 no
C470 3_555 H4701 . H4701 3_555 67.8 no
C470 . H4701 . H4701 3_555 90.7 no
H4703 3_555 H4702 . C470 . 48.4 no
H4703 3_555 H4702 . C470 3_555 40.7 no
C470 . H4702 . C470 3_555 8.2 no
H4702 3_555 H4703 . C470 . 115.4 no
H4702 3_555 H4703 . C470 3_555 93.3 no
C470 . H4703 . C470 3_555 22.5 no
C460 3_555 H4613 . H4602 3_555 59.7 no
C460 3_555 H4613 . C461 . 88.1 no
H4602 3_555 H4613 . C461 . 139.2 no
C380 3_555 H3702 . H3803 3_555 60.8 no
C380 3_555 H3702 . C370 . 91.6 no
H3803 3_555 H3702 . C370 . 147.4 no
C370 3_555 H3703 . C370 . 68.4 no
H3813 3_555 H3802 . C380 . 106.9 no
H3702 3_555 H3803 . C380 . 86.4 no
C380 3_555 H3813 . H3802 3_555 49.2 no
C380 3_555 H3813 . C381 . 86.5 no
H3802 3_555 H3813 . C381 . 135.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H123 . O6 3_565 135 0.97 2.46 3.226(10) yes
C31 . H311 . O14 . 128 0.99 2.60 3.302(10) yes
C131 . H1311 . C131 3_565 135 0.98 2.35 3.128(10) yes
C341 . H3402 . C151 3_555 159 1.17 2.51 3.624(10) yes
C391 . H3911 . C391 3_555 136 0.99 2.42 3.200(10) yes
C191 . H1912 . C31 7_456 144 0.95 2.56 3.372(10) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 

# start Validation Reply Form

_vrf_PLAT770_global              
;
PROBLEM: Suspect C-H Bond in CIF:  C470     --H4702     .1.32 Ang.  
RESPONSE: Methyl group close to symmetry position, as part of a disordered tBu unit
;

# end Validation Reply Form

####################################################################### 
# 
# 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_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2183083'
loop_
_audit_author_name
_audit_author_address
'Sebastian Pike'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title '9ox\SP_T49ox_a_auto.cif_od At 13:53 on 8/ 9'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   11.4703(2)
_cell_length_b                   12.9048(2)
_cell_length_c                   22.7941(4)
_cell_angle_alpha                84.7647(14)
_cell_angle_beta                 87.1313(13)
_cell_angle_gamma                76.8670(15)
_cell_volume                     3270.58(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H50 O30 Ti6 
# Dc =      1.32 Fooo =   1324.00 Mu =     66.13 M =   1298.22
# Found Formula = C48 H96.00 O24 Ti6 
# Dc =      1.37 FOOO =   1416.00 Mu =     65.48 M =   1344.67

_chemical_formula_sum            'C48 H96.00 O24 Ti6'
_chemical_formula_moiety         'C48 H96.00 O24 Ti6'
_chemical_compound_source        .
_chemical_formula_weight         1344.67


_cell_measurement_reflns_used    37796
_cell_measurement_theta_min      3
_cell_measurement_theta_max      77
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    6.548

# Sheldrick geometric approximatio 0.52 0.52 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  0.52
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            72504
_diffrn_reflns_av_unetI/netI     0.080
_reflns_number_total             13254
_diffrn_reflns_av_R_equivalents  0.085
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13254 
# Theoretical number of reflections is about 27802 


_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         77.430
_diffrn_measured_fraction_theta_max 0.953

_diffrn_reflns_theta_full        68.139
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.73
_oxford_diffrn_Wilson_scale      0.44

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.82
_refine_diff_density_max         1.13


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     432
_refine_ls_number_parameters     815
_refine_ls_number_reflns         13198
_oxford_refine_ls_R_factor_ref   0.0611
_refine_ls_wR_factor_ref         0.1559
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_shift/su_max          0.0151280
_refine_ls_shift/su_mean         0.0005912


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13199
_refine_ls_R_factor_all          0.0611
_refine_ls_wR_factor_all         0.1559

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11532
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.1518


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 6.97P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C10 C 0.3057(3) 0.2650(3) 0.43753(15) 0.0281 1.0000 Uani . . . . . .
C11 C 0.4115(3) 0.1791(3) 0.41680(17) 0.0367 1.0000 Uani . . . . . .
C12 C 0.5204(4) 0.1774(4) 0.4539(2) 0.0541 1.0000 Uani . . . . . .
C13 C 0.3728(5) 0.0726(3) 0.4273(2) 0.0540 1.0000 Uani . . . . . .
C14 C 0.4414(4) 0.2011(4) 0.35162(19) 0.0496 1.0000 Uani . . . . . .
C15 C 0.3424(3) 0.4585(3) 0.58276(15) 0.0293 1.0000 Uani . . . . . .
C16 C 0.4548(3) 0.4485(4) 0.61879(17) 0.0388 1.0000 Uani . . . . . .
C17 C 0.4973(4) 0.3348(5) 0.6458(2) 0.0618 1.0000 Uani . . . . . .
C18 C 0.4188(4) 0.5237(5) 0.6681(2) 0.0613 1.0000 Uani . . . . . .
C19 C 0.5521(3) 0.4829(4) 0.57883(19) 0.0486 1.0000 Uani . . . . . .
C20 C 0.0413(3) 0.6941(3) 0.63998(15) 0.0284 1.0000 Uani . . . . . .
C21 C 0.0501(4) 0.7661(3) 0.68892(16) 0.0360 1.0000 Uani . . . . . .
C22 C 0.0766(4) 0.6954(4) 0.74605(17) 0.0453 1.0000 Uani . . . . . .
C23 C 0.1497(6) 0.8258(5) 0.6740(2) 0.0640 1.0000 Uani . . . . . .
C24 C -0.0709(5) 0.8445(4) 0.6948(2) 0.0565 1.0000 Uani . . . . . .
C25 C 0.1681(4) 0.5657(3) 0.29342(16) 0.0362 1.0000 Uani . . . . . .
C26 C 0.2454(4) 0.4717(4) 0.26518(18) 0.0485 1.0000 Uani . . . . . .
C27 C 0.0518(5) 0.6068(5) 0.2615(2) 0.0725 1.0000 Uani . . . . . .
C34 C 0.8387(3) 0.9859(3) 0.08138(15) 0.0268 1.0000 Uani . . . . . .
C35 C 0.9526(3) 0.9723(3) 0.11609(16) 0.0324 1.0000 Uani . . . . . .
C36 C 1.0614(3) 0.9552(4) 0.07513(19) 0.0483 1.0000 Uani . . . . . .
C37 C 0.9568(4) 0.8737(5) 0.1595(2) 0.0622 1.0000 Uani . . . . . .
C38 C 0.9481(4) 1.0681(5) 0.1510(3) 0.0713 1.0000 Uani . . . . . .
C39 C 0.6731(3) 1.2681(3) -0.03049(15) 0.0295 1.0000 Uani . . . . . .
C40 C 0.7357(4) 1.3617(3) -0.04073(17) 0.0374 1.0000 Uani . . . . . .
C41 C 0.8477(5) 1.3377(5) -0.0016(2) 0.0613 1.0000 Uani . . . . . .
C42 C 0.6489(6) 1.4582(4) -0.0208(3) 0.0698 1.0000 Uani . . . . . .
C43 C 0.7733(6) 1.3771(5) -0.1047(2) 0.0638 1.0000 Uani . . . . . .
C45 C 0.2673(3) 1.3789(3) -0.14855(16) 0.0337 1.0000 Uani . . . . . .
C44 C 0.3274(3) 1.2820(3) -0.10811(14) 0.0265 1.0000 Uani . . . . . .
C46 C 0.1448(4) 1.4319(4) -0.1238(2) 0.0488 1.0000 Uani . . . . . .
C47 C 0.3503(4) 1.4579(3) -0.1559(2) 0.0467 1.0000 Uani . . . . . .
C48 C 0.2555(4) 1.3376(4) -0.20815(17) 0.0418 1.0000 Uani . . . . . .
C49 C 0.7776(4) 0.7372(3) -0.08826(19) 0.0407 1.0000 Uani . . . . . .
C50 C 0.8878(5) 0.6522(4) -0.0721(3) 0.0663 1.0000 Uani . . . . . .
C51 C 0.7798(5) 0.7812(5) -0.1522(2) 0.0597 1.0000 Uani . . . . . .
O1 O 0.16938(18) 0.48781(17) 0.47538(9) 0.0223 1.0000 Uani . . . . . .
O2 O 0.06713(18) 0.48044(17) 0.57727(9) 0.0214 1.0000 Uani . . . . . .
O3 O -0.04002(19) 0.65020(17) 0.51778(9) 0.0224 1.0000 Uani . . . . . .
O4 O 0.2466(2) 0.33012(18) 0.39950(10) 0.0272 1.0000 Uani . . . . . .
O5 O 0.2821(2) 0.26289(19) 0.49204(10) 0.0301 1.0000 Uani . . . . . .
O6 O 0.30310(19) 0.3769(2) 0.57808(10) 0.0291 1.0000 Uani . . . . . .
O7 O 0.2947(2) 0.5507(2) 0.56046(10) 0.0292 1.0000 Uani . . . . . .
O8 O -0.0395(2) 0.64158(18) 0.64693(10) 0.0271 1.0000 Uani . . . . . .
O9 O 0.1132(2) 0.69131(19) 0.59642(10) 0.0293 1.0000 Uani . . . . . .
O10 O 0.1401(2) 0.53547(19) 0.35248(10) 0.0273 1.0000 Uani . . . . . .
O11 O 0.1369(2) 0.25252(18) 0.59296(10) 0.0289 1.0000 Uani D . . . . .
O12 O 0.1657(2) 0.70877(18) 0.47485(10) 0.0300 1.0000 Uani D . . . . .
O13 O 0.65711(18) 1.02999(18) -0.02280(9) 0.0233 1.0000 Uani . . . . . .
O14 O 0.45793(19) 1.15549(17) 0.00243(9) 0.0234 1.0000 Uani . . . . . .
O15 O 0.42621(18) 1.03626(17) -0.07576(9) 0.0217 1.0000 Uani . . . . . .
O16 O 0.83311(19) 0.91202(19) 0.04941(10) 0.0272 1.0000 Uani . . . . . .
O17 O 0.7560(2) 1.06638(19) 0.08768(10) 0.0286 1.0000 Uani . . . . . .
O18 O 0.6569(2) 1.23422(19) 0.02222(10) 0.0297 1.0000 Uani . . . . . .
O19 O 0.6394(2) 1.23254(19) -0.07483(10) 0.0285 1.0000 Uani . . . . . .
O20 O 0.2667(2) 1.24881(19) -0.06632(10) 0.0280 1.0000 Uani . . . . . .
O21 O 0.4353(2) 1.23920(19) -0.12096(10) 0.0287 1.0000 Uani . . . . . .
O22 O 0.7690(2) 0.82167(19) -0.05222(10) 0.0286 1.0000 Uani . . . . . .
O23 O 0.5269(2) 1.16958(19) 0.12036(10) 0.0300 1.0000 Uani D . . . . .
O24 O 0.6252(2) 1.0713(2) -0.14670(10) 0.0319 1.0000 Uani D . . . . .
Ti1 Ti 0.09554(5) 0.45039(4) 0.41061(2) 0.0212 1.0000 Uani . . . . . .
Ti2 Ti 0.14956(5) 0.35904(4) 0.53907(2) 0.0219 1.0000 Uani . . . . . .
Ti3 Ti 0.13133(5) 0.60354(4) 0.52360(2) 0.0223 1.0000 Uani . . . . . .
Ti4 Ti 0.68943(5) 0.88679(5) 0.00840(2) 0.0225 1.0000 Uani . . . . . .
Ti5 Ti 0.58420(5) 1.10822(5) 0.05480(2) 0.0228 1.0000 Uani . . . . . .
Ti6 Ti 0.55024(5) 1.11120(5) -0.07963(2) 0.0232 1.0000 Uani . . . . . .
C280 C 0.1932(4) 0.1847(4) 0.64094(18) 0.0520 0.600(9) Uani D . P 1 1 .
C281 C 0.1718(7) 0.1559(5) 0.6292(2) 0.0586 0.400(9) Uani D . P 1 2 .
C300 C 0.2343(12) 0.0689(6) 0.5941(4) 0.0626 0.400(9) Uani D . P 1 2 .
C301 C 0.3053(6) 0.1151(6) 0.6212(3) 0.0662 0.600(9) Uani D . P 1 1 .
C290 C 0.1073(7) 0.1300(6) 0.6744(3) 0.0721 0.600(9) Uani D . P 1 1 .
C291 C 0.2348(12) 0.1728(8) 0.6805(4) 0.0652 0.400(9) Uani D . P 1 2 .
C520 C 0.5175(4) 1.2265(4) 0.1716(2) 0.0515 0.576(12) Uani D . P 2 2 .
C521 C 0.5842(7) 1.2094(8) 0.1652(3) 0.0697 0.424(12) Uani D . P 2 1 .
C540 C 0.4837(8) 1.3441(5) 0.1522(4) 0.0595 0.576(12) Uani D . P 2 2 .
C541 C 0.5069(16) 1.3161(9) 0.1790(6) 0.0865 0.424(12) Uani D . P 2 1 .
C530 C 0.6300(8) 1.1843(8) 0.2051(3) 0.0691 0.576(12) Uani D . P 2 2 .
C531 C 0.6128(13) 1.1217(12) 0.2147(4) 0.0845 0.424(12) Uani D . P 2 1 .
C330 C 0.1514(14) 0.8216(6) 0.3856(3) 0.0519 0.60(3) Uani D . P 3 2 .
C331 C 0.210(2) 0.8295(9) 0.3964(8) 0.0633 0.40(3) Uani D . P 3 1 .
C310 C 0.1270(7) 0.8142(5) 0.4473(4) 0.0540 0.40(3) Uani D . P 3 1 .
C311 C 0.1197(4) 0.8153(3) 0.4500(2) 0.0343 0.60(3) Uani D . P 3 2 .
C320 C 0.121(3) 0.8923(7) 0.4921(7) 0.0735 0.40(3) Uani D . P 3 1 .
C321 C 0.1669(11) 0.8909(5) 0.4828(5) 0.0506 0.60(3) Uani D . P 3 2 .
C560 C 0.552(3) 1.0624(15) -0.2415(6) 0.0797 0.47(3) Uani D . P 4 2 .
C561 C 0.6109(19) 1.0467(10) -0.2484(3) 0.0564 0.53(3) Uani D . P 4 1 .
C550 C 0.6566(13) 1.0736(10) -0.2072(3) 0.0674 0.47(3) Uani D . P 4 2 .
C551 C 0.6811(7) 1.0827(5) -0.2027(3) 0.0337 0.53(3) Uani D . P 4 1 .
C570 C 0.6928(12) 1.1970(9) -0.2158(4) 0.0369 0.53(3) Uani D . P 4 1 .
C571 C 0.699(2) 1.175(2) -0.2261(8) 0.0784 0.47(3) Uani D . P 4 2 .
H121 H 0.5838 0.1197 0.4436 0.0817 1.0000 Uiso R . . . . .
H122 H 0.5000 0.1670 0.4954 0.0816 1.0000 Uiso R . . . . .
H123 H 0.5458 0.2435 0.4467 0.0819 1.0000 Uiso R . . . . .
H131 H 0.4378 0.0145 0.4193 0.0825 1.0000 Uiso R . . . . .
H132 H 0.3461 0.0616 0.4673 0.0826 1.0000 Uiso R . . . . .
H133 H 0.3089 0.0738 0.4014 0.0831 1.0000 Uiso R . . . . .
H141 H 0.5085 0.1461 0.3397 0.0768 1.0000 Uiso R . . . . .
H142 H 0.4616 0.2691 0.3453 0.0771 1.0000 Uiso R . . . . .
H143 H 0.3731 0.2011 0.3287 0.0769 1.0000 Uiso R . . . . .
H172 H 0.5672 0.3316 0.6688 0.0918 1.0000 Uiso R . . . . .
H171 H 0.4352 0.3138 0.6715 0.0919 1.0000 Uiso R . . . . .
H173 H 0.5198 0.2872 0.6140 0.0920 1.0000 Uiso R . . . . .
H182 H 0.4879 0.5210 0.6915 0.0909 1.0000 Uiso R . . . . .
H181 H 0.3555 0.5023 0.6927 0.0912 1.0000 Uiso R . . . . .
H183 H 0.3903 0.5955 0.6502 0.0910 1.0000 Uiso R . . . . .
H191 H 0.6212 0.4811 0.6019 0.0748 1.0000 Uiso R . . . . .
H192 H 0.5240 0.5540 0.5611 0.0747 1.0000 Uiso R . . . . .
H193 H 0.5753 0.4344 0.5478 0.0751 1.0000 Uiso R . . . . .
H221 H 0.0818 0.7382 0.7777 0.0704 1.0000 Uiso R . . . . .
H222 H 0.0155 0.6554 0.7551 0.0701 1.0000 Uiso R . . . . .
H223 H 0.1521 0.6477 0.7398 0.0698 1.0000 Uiso R . . . . .
H231 H 0.1473 0.8753 0.7033 0.0990 1.0000 Uiso R . . . . .
H232 H 0.2277 0.7753 0.6740 0.0992 1.0000 Uiso R . . . . .
H233 H 0.1391 0.8647 0.6359 0.0990 1.0000 Uiso R . . . . .
H242 H -0.0704 0.8869 0.7269 0.0847 1.0000 Uiso R . . . . .
H241 H -0.1344 0.8074 0.7023 0.0850 1.0000 Uiso R . . . . .
H243 H -0.0853 0.8916 0.6597 0.0850 1.0000 Uiso R . . . . .
H251 H 0.2108 0.6245 0.2921 0.0439 1.0000 Uiso R . . . . .
H261 H 0.3161 0.4439 0.2877 0.0742 1.0000 Uiso R . . . . .
H262 H 0.2676 0.4958 0.2259 0.0739 1.0000 Uiso R . . . . .
H263 H 0.1987 0.4180 0.2635 0.0741 1.0000 Uiso R . . . . .
H271 H -0.0014 0.6594 0.2836 0.1122 1.0000 Uiso R . . . . .
H272 H 0.0687 0.6379 0.2228 0.1121 1.0000 Uiso R . . . . .
H273 H 0.0170 0.5455 0.2587 0.1124 1.0000 Uiso R . . . . .
H361 H 1.1326 0.9435 0.0987 0.0727 1.0000 Uiso R . . . . .
H362 H 1.0573 1.0170 0.0468 0.0734 1.0000 Uiso R . . . . .
H363 H 1.0640 0.8914 0.0551 0.0733 1.0000 Uiso R . . . . .
H371 H 1.0301 0.8588 0.1818 0.0921 1.0000 Uiso R . . . . .
H372 H 0.8863 0.8870 0.1861 0.0922 1.0000 Uiso R . . . . .
H373 H 0.9571 0.8124 0.1373 0.0923 1.0000 Uiso R . . . . .
H382 H 1.0206 1.0534 0.1745 0.1100 1.0000 Uiso R . . . . .
H381 H 0.9478 1.1289 0.1209 0.1098 1.0000 Uiso R . . . . .
H383 H 0.8752 1.0798 0.1767 0.1103 1.0000 Uiso R . . . . .
H412 H 0.8820 1.4015 -0.0046 0.0938 1.0000 Uiso R . . . . .
H411 H 0.8224 1.3220 0.0400 0.0938 1.0000 Uiso R . . . . .
H413 H 0.9052 1.2764 -0.0167 0.0943 1.0000 Uiso R . . . . .
H421 H 0.6833 1.5212 -0.0283 0.1063 1.0000 Uiso R . . . . .
H422 H 0.6313 1.4479 0.0219 0.1059 1.0000 Uiso R . . . . .
H423 H 0.5750 1.4704 -0.0433 0.1065 1.0000 Uiso R . . . . .
H431 H 0.8125 1.4372 -0.1095 0.0971 1.0000 Uiso R . . . . .
H432 H 0.7014 1.3918 -0.1285 0.0969 1.0000 Uiso R . . . . .
H433 H 0.8294 1.3115 -0.1149 0.0975 1.0000 Uiso R . . . . .
H461 H 0.1075 1.4913 -0.1503 0.0737 1.0000 Uiso R . . . . .
H462 H 0.1523 1.4573 -0.0858 0.0741 1.0000 Uiso R . . . . .
H463 H 0.0929 1.3822 -0.1193 0.0744 1.0000 Uiso R . . . . .
H472 H 0.3150 1.5207 -0.1803 0.0711 1.0000 Uiso R . . . . .
H471 H 0.3654 1.4793 -0.1179 0.0709 1.0000 Uiso R . . . . .
H473 H 0.4253 1.4257 -0.1746 0.0705 1.0000 Uiso R . . . . .
H482 H 0.2215 1.3949 -0.2367 0.0631 1.0000 Uiso R . . . . .
H481 H 0.3340 1.3038 -0.2229 0.0627 1.0000 Uiso R . . . . .
H483 H 0.2055 1.2858 -0.2030 0.0634 1.0000 Uiso R . . . . .
H491 H 0.7062 0.7064 -0.0804 0.0478 1.0000 Uiso R . . . . .
H501 H 0.8822 0.6268 -0.0311 0.0990 1.0000 Uiso R . . . . .
H502 H 0.9581 0.6816 -0.0767 0.0988 1.0000 Uiso R . . . . .
H503 H 0.8970 0.5926 -0.0960 0.0991 1.0000 Uiso R . . . . .
H511 H 0.7066 0.8342 -0.1595 0.0923 1.0000 Uiso R . . . . .
H512 H 0.8482 0.8125 -0.1592 0.0919 1.0000 Uiso R . . . . .
H513 H 0.7870 0.7231 -0.1764 0.0919 1.0000 Uiso R . . . . .
H2801 H 0.2148 0.2321 0.6678 0.0642 0.600(9) Uiso R . P 1 1 .
H2811 H 0.0976 0.1351 0.6443 0.0703 0.400(9) Uiso R . P 1 2 .
H3001 H 0.2556 0.0053 0.6200 0.0911 0.400(9) Uiso R . P 1 2 .
H3003 H 0.3052 0.0871 0.5761 0.0911 0.400(9) Uiso R . P 1 2 .
H3002 H 0.1834 0.0583 0.5644 0.0909 0.400(9) Uiso R . P 1 2 .
H3011 H 0.3504 0.0815 0.6548 0.1010 0.600(9) Uiso R . P 1 1 .
H3013 H 0.3501 0.1567 0.5963 0.1011 0.600(9) Uiso R . P 1 1 .
H3012 H 0.2846 0.0619 0.6000 0.1012 0.600(9) Uiso R . P 1 1 .
H2901 H 0.1385 0.1012 0.7121 0.1060 0.600(9) Uiso R . P 1 1 .
H2902 H 0.0318 0.1796 0.6802 0.1061 0.600(9) Uiso R . P 1 1 .
H2903 H 0.0953 0.0723 0.6524 0.1059 0.600(9) Uiso R . P 1 1 .
H2912 H 0.2832 0.1063 0.6958 0.0959 0.400(9) Uiso R . P 1 2 .
H2911 H 0.1759 0.2027 0.7096 0.0960 0.400(9) Uiso R . P 1 2 .
H2913 H 0.2845 0.2221 0.6683 0.0961 0.400(9) Uiso R . P 1 2 .
H5201 H 0.4506 1.2085 0.1968 0.0618 0.576(12) Uiso R . P 2 2 .
H5211 H 0.6601 1.2247 0.1486 0.0802 0.424(12) Uiso R . P 2 1 .
H5401 H 0.4865 1.3854 0.1852 0.0901 0.576(12) Uiso R . P 2 2 .
H5402 H 0.5415 1.3582 0.1221 0.0903 0.576(12) Uiso R . P 2 2 .
H5403 H 0.4038 1.3616 0.1364 0.0901 0.576(12) Uiso R . P 2 2 .
H5411 H 0.5377 1.3403 0.2123 0.1179 0.424(12) Uiso R . P 2 1 .
H5412 H 0.5090 1.3667 0.1457 0.1182 0.424(12) Uiso R . P 2 1 .
H5413 H 0.4256 1.3092 0.1881 0.1180 0.424(12) Uiso R . P 2 1 .
H5301 H 0.6183 1.2063 0.2446 0.1040 0.576(12) Uiso R . P 2 2 .
H5302 H 0.6931 1.2140 0.1858 0.1040 0.576(12) Uiso R . P 2 2 .
H5303 H 0.6510 1.1063 0.2058 0.1041 0.576(12) Uiso R . P 2 2 .
H5311 H 0.6105 1.1513 0.2523 0.1182 0.424(12) Uiso R . P 2 1 .
H5312 H 0.6916 1.0779 0.2076 0.1179 0.424(12) Uiso R . P 2 1 .
H5313 H 0.5554 1.0778 0.2154 0.1180 0.424(12) Uiso R . P 2 1 .
H3301 H 0.1263 0.8938 0.3685 0.0749 0.60(3) Uiso R . P 3 2 .
H3302 H 0.2365 0.7983 0.3800 0.0754 0.60(3) Uiso R . P 3 2 .
H3303 H 0.1118 0.7765 0.3669 0.0748 0.60(3) Uiso R . P 3 2 .
H3311 H 0.1775 0.8960 0.3739 0.0949 0.40(3) Uiso R . P 3 1 .
H3312 H 0.2870 0.8300 0.4103 0.0949 0.40(3) Uiso R . P 3 1 .
H3313 H 0.2160 0.7716 0.3715 0.0951 0.40(3) Uiso R . P 3 1 .
H3101 H 0.0455 0.8238 0.4328 0.0621 0.40(3) Uiso R . P 3 1 .
H3111 H 0.0314 0.8346 0.4555 0.0422 0.60(3) Uiso R . P 3 2 .
H3201 H 0.0611 0.8812 0.5223 0.1030 0.40(3) Uiso R . P 3 1 .
H3203 H 0.1991 0.8792 0.5088 0.1031 0.40(3) Uiso R . P 3 1 .
H3202 H 0.0988 0.9643 0.4734 0.1031 0.40(3) Uiso R . P 3 1 .
H3211 H 0.1420 0.8837 0.5243 0.0743 0.60(3) Uiso R . P 3 2 .
H3212 H 0.1372 0.9637 0.4657 0.0741 0.60(3) Uiso R . P 3 2 .
H3213 H 0.2531 0.8724 0.4793 0.0738 0.60(3) Uiso R . P 3 2 .
H5602 H 0.5758 1.0567 -0.2825 0.1080 0.47(3) Uiso R . P 4 2 .
H5601 H 0.4881 1.1244 -0.2373 0.1079 0.47(3) Uiso R . P 4 2 .
H5603 H 0.5255 0.9998 -0.2254 0.1080 0.47(3) Uiso R . P 4 2 .
H5612 H 0.6552 1.0448 -0.2853 0.0858 0.53(3) Uiso R . P 4 1 .
H5611 H 0.5349 1.0972 -0.2520 0.0863 0.53(3) Uiso R . P 4 1 .
H5613 H 0.5991 0.9767 -0.2354 0.0859 0.53(3) Uiso R . P 4 1 .
H5501 H 0.7241 1.0127 -0.2149 0.0702 0.47(3) Uiso R . P 4 2 .
H5511 H 0.7636 1.0371 -0.2032 0.0469 0.53(3) Uiso R . P 4 1 .
H5701 H 0.7311 1.2183 -0.1834 0.0683 0.53(3) Uiso R . P 4 1 .
H5702 H 0.7404 1.2039 -0.2519 0.0680 0.53(3) Uiso R . P 4 1 .
H5703 H 0.6133 1.2430 -0.2205 0.0681 0.53(3) Uiso R . P 4 1 .
H5711 H 0.7632 1.1809 -0.2021 0.0931 0.47(3) Uiso R . P 4 2 .
H5712 H 0.7261 1.1742 -0.2667 0.0929 0.47(3) Uiso R . P 4 2 .
H5713 H 0.6314 1.2351 -0.2222 0.0932 0.47(3) Uiso R . P 4 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.574(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . C11 . 1.534(5) yes
C10 . O4 . 1.259(4) yes
C10 . O5 . 1.258(4) yes
C11 . C12 . 1.539(6) yes
C11 . C13 . 1.533(6) yes
C11 . C14 . 1.524(5) yes
C12 . H121 . 0.953 no
C12 . H122 . 0.966 no
C12 . H123 . 0.960 no
C13 . H131 . 0.953 no
C13 . H132 . 0.955 no
C13 . H133 . 0.960 no
C14 . H141 . 0.968 no
C14 . H142 . 0.954 no
C14 . H143 . 0.963 no
C15 . C16 . 1.537(4) yes
C15 . O6 . 1.251(4) yes
C15 . O7 . 1.263(4) yes
C16 . C17 . 1.520(6) yes
C16 . C18 . 1.533(7) yes
C16 . C19 . 1.524(5) yes
C17 . H172 . 0.971 no
C17 . H171 . 0.971 no
C17 . H173 . 0.979 no
C18 . H182 . 0.969 no
C18 . H181 . 0.969 no
C18 . H183 . 0.968 no
C19 . H191 . 0.968 no
C19 . H192 . 0.960 no
C19 . H193 . 0.974 no
C20 . C21 . 1.536(5) yes
C20 . O8 . 1.263(4) yes
C20 . O9 . 1.257(4) yes
C21 . C22 . 1.522(5) yes
C21 . C23 . 1.525(6) yes
C21 . C24 . 1.529(6) yes
C22 . H221 . 0.959 no
C22 . H222 . 0.965 no
C22 . H223 . 0.955 no
C23 . H231 . 0.961 no
C23 . H232 . 0.979 no
C23 . H233 . 0.961 no
C24 . H242 . 0.954 no
C24 . H241 . 0.959 no
C24 . H243 . 0.956 no
C25 . C26 . 1.506(6) yes
C25 . C27 . 1.515(6) yes
C25 . O10 . 1.409(4) yes
C25 . H251 . 0.990 no
C26 . H261 . 0.962 no
C26 . H262 . 0.962 no
C26 . H263 . 0.972 no
C27 . H271 . 0.965 no
C27 . H272 . 0.964 no
C27 . H273 . 0.971 no
C34 . C35 . 1.529(4) yes
C34 . O16 . 1.266(4) yes
C34 . O17 . 1.251(4) yes
C35 . C36 . 1.508(5) yes
C35 . C37 . 1.533(6) yes
C35 . C38 . 1.521(6) yes
C36 . H361 . 0.976 no
C36 . H362 . 0.973 no
C36 . H363 . 0.970 no
C37 . H371 . 0.977 no
C37 . H372 . 0.978 no
C37 . H373 . 0.976 no
C38 . H382 . 0.984 no
C38 . H381 . 0.994 no
C38 . H383 . 0.987 no
C39 . C40 . 1.535(5) yes
C39 . O18 . 1.260(4) yes
C39 . O19 . 1.260(4) yes
C40 . C41 . 1.557(6) yes
C40 . C42 . 1.499(7) yes
C40 . C43 . 1.508(6) yes
C41 . H412 . 0.986 no
C41 . H411 . 0.995 no
C41 . H413 . 0.984 no
C42 . H421 . 0.980 no
C42 . H422 . 0.987 no
C42 . H423 . 0.987 no
C43 . H431 . 0.976 no
C43 . H432 . 0.984 no
C43 . H433 . 0.978 no
C45 . C44 . 1.533(4) yes
C45 . C46 . 1.522(6) yes
C45 . C47 . 1.538(5) yes
C45 . C48 . 1.527(6) yes
C44 . O20 . 1.252(4) yes
C44 . O21 . 1.268(4) yes
C46 . H461 . 0.964 no
C46 . H462 . 0.966 no
C46 . H463 . 0.964 no
C47 . H472 . 0.960 no
C47 . H471 . 0.968 no
C47 . H473 . 0.963 no
C48 . H482 . 0.964 no
C48 . H481 . 0.965 no
C48 . H483 . 0.971 no
C49 . C50 . 1.510(7) yes
C49 . C51 . 1.516(7) yes
C49 . O22 . 1.406(4) yes
C49 . H491 . 0.991 no
C50 . H501 . 0.964 no
C50 . H502 . 0.964 no
C50 . H503 . 0.967 no
C51 . H511 . 0.966 no
C51 . H512 . 0.962 no
C51 . H513 . 0.956 no
O1 . Ti1 . 1.890(2) yes
O1 . Ti2 . 2.149(2) yes
O1 . Ti3 . 1.893(2) yes
O2 . Ti1 2_566 1.895(2) yes
O2 . Ti2 . 1.897(2) yes
O2 . Ti3 . 2.156(2) yes
O3 . Ti1 2_566 2.154(2) yes
O3 . Ti2 2_566 1.879(2) yes
O3 . Ti3 . 1.928(2) yes
O4 . Ti1 . 2.069(2) yes
O5 . Ti2 . 2.054(2) yes
O6 . Ti2 . 2.079(2) yes
O7 . Ti3 . 2.038(2) yes
O8 . Ti1 2_566 2.063(2) yes
O9 . Ti3 . 2.069(2) yes
O10 . Ti1 . 1.773(2) yes
O11 . Ti2 . 1.784(2) yes
O11 . C280 . 1.421(4) yes
O11 . Ti2 . 1.784(2) yes
O11 . C281 . 1.420(5) yes
O12 . Ti3 . 1.777(2) yes
O12 . C310 . 1.428(6) yes
O12 . Ti3 . 1.777(2) yes
O12 . C311 . 1.431(4) yes
O13 . Ti4 . 1.880(2) yes
O13 . Ti5 . 2.154(2) yes
O13 . Ti6 . 1.899(2) yes
O14 . Ti4 2_675 1.924(2) yes
O14 . Ti5 . 1.880(2) yes
O14 . Ti6 . 2.161(2) yes
O15 . Ti4 2_675 2.140(2) yes
O15 . Ti5 2_675 1.911(2) yes
O15 . Ti6 . 1.888(2) yes
O16 . Ti4 . 2.037(2) yes
O17 . Ti5 . 2.080(2) yes
O18 . Ti5 . 2.055(2) yes
O19 . Ti6 . 2.069(2) yes
O20 . Ti4 2_675 2.074(2) yes
O21 . Ti6 . 2.050(2) yes
O22 . Ti4 . 1.785(2) yes
O23 . Ti5 . 1.781(2) yes
O23 . C521 . 1.434(6) yes
O23 . Ti5 . 1.781(2) yes
O23 . C520 . 1.423(4) yes
O24 . Ti6 . 1.776(2) yes
O24 . C551 . 1.410(5) yes
O24 . Ti6 . 1.776(2) yes
O24 . C550 . 1.408(6) yes
Ti1 . Ti3 2_566 3.1220(7) yes
Ti1 . Ti2 2_566 3.5096(8) yes
Ti1 . Ti2 . 3.0932(7) yes
Ti1 . Ti3 . 3.4803(8) yes
Ti4 . Ti6 2_675 3.1182(8) yes
Ti4 . Ti5 . 3.0980(8) yes
Ti4 . Ti6 . 3.4815(8) yes
Ti5 . Ti6 2_675 3.5100(8) yes
C280 . C301 . 1.467(6) yes
C280 . C290 . 1.481(6) yes
C280 . H2801 . 0.981 no
C281 . C300 . 1.469(6) yes
C281 . C291 . 1.461(6) yes
C281 . H2811 . 0.986 no
C300 . H3001 . 0.958 no
C300 . H3003 . 0.960 no
C300 . H3002 . 0.955 no
C301 . H3011 . 0.960 no
C301 . H3013 . 0.957 no
C301 . H3012 . 0.952 no
C290 . H2901 . 0.957 no
C290 . H2902 . 0.964 no
C290 . H2903 . 0.972 no
C291 . H2912 . 0.957 no
C291 . H2911 . 0.964 no
C291 . H2913 . 0.961 no
C520 . C540 . 1.509(6) yes
C520 . C530 . 1.499(6) yes
C520 . H5201 . 0.991 no
C521 . C541 . 1.509(7) yes
C521 . C531 . 1.515(7) yes
C521 . H5211 . 0.985 no
C540 . H5401 . 0.967 no
C540 . H5402 . 0.965 no
C540 . H5403 . 0.972 no
C541 . H5411 . 0.959 no
C541 . H5412 . 0.957 no
C541 . H5413 . 0.967 no
C530 . H5301 . 0.961 no
C530 . H5302 . 0.963 no
C530 . H5303 . 0.979 no
C531 . H5311 . 0.967 no
C531 . H5312 . 0.966 no
C531 . H5313 . 0.959 no
C330 . C311 . 1.495(6) yes
C330 . H3301 . 0.962 no
C330 . H3302 . 0.959 no
C330 . H3303 . 0.955 no
C331 . C310 . 1.490(6) yes
C331 . H3311 . 0.964 no
C331 . H3312 . 0.959 no
C331 . H3313 . 0.966 no
C310 . C320 . 1.486(7) yes
C310 . H3101 . 0.986 no
C311 . C321 . 1.489(6) yes
C311 . H3111 . 0.990 no
C320 . H3201 . 0.968 no
C320 . H3203 . 0.969 no
C320 . H3202 . 0.970 no
C321 . H3211 . 0.977 no
C321 . H3212 . 0.976 no
C321 . H3213 . 0.964 no
C560 . C550 . 1.506(6) yes
C560 . H5602 . 0.966 no
C560 . H5601 . 0.962 no
C560 . H5603 . 0.960 no
C561 . C551 . 1.514(6) yes
C561 . H5612 . 0.960 no
C561 . H5611 . 0.965 no
C561 . H5613 . 0.961 no
C550 . C571 . 1.511(7) yes
C550 . H5501 . 0.991 no
C551 . C570 . 1.513(6) yes
C551 . H5511 . 0.995 no
C570 . H5701 . 0.968 no
C570 . H5702 . 0.972 no
C570 . H5703 . 0.973 no
C571 . H5711 . 0.963 no
C571 . H5712 . 0.963 no
C571 . H5713 . 0.970 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . C10 . O4 . 118.7(3) yes
C11 . C10 . O5 . 116.7(3) yes
O4 . C10 . O5 . 124.5(3) yes
C10 . C11 . C12 . 108.7(3) yes
C10 . C11 . C13 . 106.4(3) yes
C12 . C11 . C13 . 110.3(4) yes
C10 . C11 . C14 . 111.0(3) yes
C12 . C11 . C14 . 110.2(4) yes
C13 . C11 . C14 . 110.1(4) yes
C11 . C12 . H121 . 108.7 no
C11 . C12 . H122 . 110.1 no
H121 . C12 . H122 . 109.0 no
C11 . C12 . H123 . 110.4 no
H121 . C12 . H123 . 109.7 no
H122 . C12 . H123 . 109.0 no
C11 . C13 . H131 . 110.8 no
C11 . C13 . H132 . 110.7 no
H131 . C13 . H132 . 108.1 no
C11 . C13 . H133 . 108.5 no
H131 . C13 . H133 . 109.0 no
H132 . C13 . H133 . 109.6 no
C11 . C14 . H141 . 109.3 no
C11 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.6 no
C11 . C14 . H143 . 109.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.4 no
C16 . C15 . O6 . 119.0(3) yes
C16 . C15 . O7 . 116.7(3) yes
O6 . C15 . O7 . 124.4(3) yes
C15 . C16 . C17 . 110.6(3) yes
C15 . C16 . C18 . 106.7(3) yes
C17 . C16 . C18 . 109.3(4) yes
C15 . C16 . C19 . 109.0(3) yes
C17 . C16 . C19 . 111.0(4) yes
C18 . C16 . C19 . 110.1(4) yes
C16 . C17 . H172 . 108.5 no
C16 . C17 . H171 . 110.5 no
H172 . C17 . H171 . 108.9 no
C16 . C17 . H173 . 108.8 no
H172 . C17 . H173 . 109.0 no
H171 . C17 . H173 . 111.0 no
C16 . C18 . H182 . 109.4 no
C16 . C18 . H181 . 109.5 no
H182 . C18 . H181 . 110.2 no
C16 . C18 . H183 . 108.2 no
H182 . C18 . H183 . 109.8 no
H181 . C18 . H183 . 109.7 no
C16 . C19 . H191 . 109.3 no
C16 . C19 . H192 . 110.7 no
H191 . C19 . H192 . 109.0 no
C16 . C19 . H193 . 109.9 no
H191 . C19 . H193 . 109.2 no
H192 . C19 . H193 . 108.8 no
C21 . C20 . O8 . 116.5(3) yes
C21 . C20 . O9 . 118.8(3) yes
O8 . C20 . O9 . 124.7(3) yes
C20 . C21 . C22 . 107.9(3) yes
C20 . C21 . C23 . 110.5(3) yes
C22 . C21 . C23 . 110.0(4) yes
C20 . C21 . C24 . 107.7(3) yes
C22 . C21 . C24 . 109.9(4) yes
C23 . C21 . C24 . 110.7(4) yes
C21 . C22 . H221 . 110.1 no
C21 . C22 . H222 . 110.6 no
H221 . C22 . H222 . 110.2 no
C21 . C22 . H223 . 106.4 no
H221 . C22 . H223 . 109.6 no
H222 . C22 . H223 . 109.9 no
C21 . C23 . H231 . 108.2 no
C21 . C23 . H232 . 110.1 no
H231 . C23 . H232 . 109.7 no
C21 . C23 . H233 . 111.1 no
H231 . C23 . H233 . 108.9 no
H232 . C23 . H233 . 108.8 no
C21 . C24 . H242 . 109.9 no
C21 . C24 . H241 . 111.0 no
H242 . C24 . H241 . 108.0 no
C21 . C24 . H243 . 109.8 no
H242 . C24 . H243 . 107.8 no
H241 . C24 . H243 . 110.3 no
C26 . C25 . C27 . 111.2(4) yes
C26 . C25 . O10 . 110.0(3) yes
C27 . C25 . O10 . 108.2(3) yes
C26 . C25 . H251 . 109.8 no
C27 . C25 . H251 . 108.1 no
O10 . C25 . H251 . 109.5 no
C25 . C26 . H261 . 109.7 no
C25 . C26 . H262 . 108.1 no
H261 . C26 . H262 . 109.9 no
C25 . C26 . H263 . 108.2 no
H261 . C26 . H263 . 111.0 no
H262 . C26 . H263 . 109.8 no
C25 . C27 . H271 . 109.8 no
C25 . C27 . H272 . 109.1 no
H271 . C27 . H272 . 110.1 no
C25 . C27 . H273 . 106.5 no
H271 . C27 . H273 . 110.4 no
H272 . C27 . H273 . 110.7 no
C35 . C34 . O16 . 117.0(3) yes
C35 . C34 . O17 . 118.7(3) yes
O16 . C34 . O17 . 124.2(3) yes
C34 . C35 . C36 . 110.4(3) yes
C34 . C35 . C37 . 106.0(3) yes
C36 . C35 . C37 . 110.1(4) yes
C34 . C35 . C38 . 111.2(3) yes
C36 . C35 . C38 . 110.4(4) yes
C37 . C35 . C38 . 108.6(4) yes
C35 . C36 . H361 . 108.4 no
C35 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 110.6 no
C35 . C36 . H363 . 108.3 no
H361 . C36 . H363 . 108.6 no
H362 . C36 . H363 . 110.7 no
C35 . C37 . H371 . 109.9 no
C35 . C37 . H372 . 108.8 no
H371 . C37 . H372 . 110.4 no
C35 . C37 . H373 . 108.9 no
H371 . C37 . H373 . 108.5 no
H372 . C37 . H373 . 110.3 no
C35 . C38 . H382 . 108.0 no
C35 . C38 . H381 . 105.0 no
H382 . C38 . H381 . 111.0 no
C35 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 111.0 no
H381 . C38 . H383 . 112.1 no
C40 . C39 . O18 . 117.0(3) yes
C40 . C39 . O19 . 118.1(3) yes
O18 . C39 . O19 . 124.9(3) yes
C39 . C40 . C41 . 108.7(3) yes
C39 . C40 . C42 . 106.8(3) yes
C41 . C40 . C42 . 108.8(4) yes
C39 . C40 . C43 . 110.7(3) yes
C41 . C40 . C43 . 109.8(4) yes
C42 . C40 . C43 . 111.9(4) yes
C40 . C41 . H412 . 108.5 no
C40 . C41 . H411 . 108.9 no
H412 . C41 . H411 . 109.3 no
C40 . C41 . H413 . 107.6 no
H412 . C41 . H413 . 110.9 no
H411 . C41 . H413 . 111.6 no
C40 . C42 . H421 . 109.9 no
C40 . C42 . H422 . 109.9 no
H421 . C42 . H422 . 108.7 no
C40 . C42 . H423 . 109.1 no
H421 . C42 . H423 . 108.3 no
H422 . C42 . H423 . 110.9 no
C40 . C43 . H431 . 108.3 no
C40 . C43 . H432 . 108.4 no
H431 . C43 . H432 . 110.7 no
C40 . C43 . H433 . 107.7 no
H431 . C43 . H433 . 110.3 no
H432 . C43 . H433 . 111.2 no
C44 . C45 . C46 . 111.3(3) yes
C44 . C45 . C47 . 108.3(3) yes
C46 . C45 . C47 . 110.8(4) yes
C44 . C45 . C48 . 106.5(3) yes
C46 . C45 . C48 . 110.5(3) yes
C47 . C45 . C48 . 109.2(3) yes
C45 . C44 . O20 . 118.7(3) yes
C45 . C44 . O21 . 116.5(3) yes
O20 . C44 . O21 . 124.8(3) yes
C45 . C46 . H461 . 110.1 no
C45 . C46 . H462 . 110.4 no
H461 . C46 . H462 . 109.1 no
C45 . C46 . H463 . 110.6 no
H461 . C46 . H463 . 107.6 no
H462 . C46 . H463 . 109.0 no
C45 . C47 . H472 . 111.0 no
C45 . C47 . H471 . 110.3 no
H472 . C47 . H471 . 108.4 no
C45 . C47 . H473 . 110.4 no
H472 . C47 . H473 . 107.5 no
H471 . C47 . H473 . 109.2 no
C45 . C48 . H482 . 111.5 no
C45 . C48 . H481 . 109.2 no
H482 . C48 . H481 . 107.8 no
C45 . C48 . H483 . 108.9 no
H482 . C48 . H483 . 110.0 no
H481 . C48 . H483 . 109.5 no
C50 . C49 . C51 . 113.1(4) yes
C50 . C49 . O22 . 108.5(4) yes
C51 . C49 . O22 . 108.7(4) yes
C50 . C49 . H491 . 108.6 no
C51 . C49 . H491 . 109.1 no
O22 . C49 . H491 . 108.7 no
C49 . C50 . H501 . 110.1 no
C49 . C50 . H502 . 110.2 no
H501 . C50 . H502 . 106.7 no
C49 . C50 . H503 . 111.1 no
H501 . C50 . H503 . 109.0 no
H502 . C50 . H503 . 109.7 no
C49 . C51 . H511 . 108.6 no
C49 . C51 . H512 . 108.5 no
H511 . C51 . H512 . 110.6 no
C49 . C51 . H513 . 108.1 no
H511 . C51 . H513 . 111.3 no
H512 . C51 . H513 . 109.6 no
Ti1 . O1 . Ti2 . 99.76(10) yes
Ti1 . O1 . Ti3 . 133.83(12) yes
Ti2 . O1 . Ti3 . 100.08(9) yes
Ti1 2_566 O2 . Ti2 . 135.48(12) yes
Ti1 2_566 O2 . Ti3 . 100.62(9) yes
Ti2 . O2 . Ti3 . 99.71(9) yes
Ti1 2_566 O3 . Ti2 2_566 99.93(9) yes
Ti1 2_566 O3 . Ti3 . 99.63(9) yes
Ti2 2_566 O3 . Ti3 . 134.01(12) yes
C10 . O4 . Ti1 . 129.4(2) yes
C10 . O5 . Ti2 . 130.3(2) yes
C15 . O6 . Ti2 . 130.6(2) yes
C15 . O7 . Ti3 . 129.0(2) yes
Ti1 2_566 O8 . C20 . 129.6(2) yes
C20 . O9 . Ti3 . 130.1(2) yes
C25 . O10 . Ti1 . 154.9(2) yes
Ti2 . O11 . C280 . 145.0(2) yes
Ti2 . O11 . C281 . 158.8(3) yes
Ti3 . O12 . C310 . 148.0(4) yes
Ti3 . O12 . C311 . 144.0(2) yes
Ti4 . O13 . Ti5 . 100.12(10) yes
Ti4 . O13 . Ti6 . 134.24(12) yes
Ti5 . O13 . Ti6 . 99.76(10) yes
Ti4 2_675 O14 . Ti5 . 134.16(12) yes
Ti4 2_675 O14 . Ti6 . 99.37(9) yes
Ti5 . O14 . Ti6 . 100.16(10) yes
Ti4 2_675 O15 . Ti5 2_675 99.62(9) yes
Ti4 2_675 O15 . Ti6 . 101.28(10) yes
Ti5 2_675 O15 . Ti6 . 135.03(12) yes
C34 . O16 . Ti4 . 129.0(2) yes
C34 . O17 . Ti5 . 130.8(2) yes
C39 . O18 . Ti5 . 129.4(2) yes
C39 . O19 . Ti6 . 129.9(2) yes
Ti4 2_675 O20 . C44 . 129.7(2) yes
C44 . O21 . Ti6 . 130.1(2) yes
C49 . O22 . Ti4 . 144.8(2) yes
Ti5 . O23 . C521 . 131.8(4) yes
Ti5 . O23 . C520 . 161.8(2) yes
Ti6 . O24 . C551 . 157.7(3) yes
Ti6 . O24 . C550 . 159.5(5) yes
Ti3 2_566 Ti1 . O3 2_566 37.50(6) yes
Ti3 2_566 Ti1 . O4 . 119.68(7) yes
O3 2_566 Ti1 . O4 . 87.94(9) yes
Ti3 2_566 Ti1 . O8 2_566 77.63(7) yes
O3 2_566 Ti1 . O8 2_566 88.22(9) yes
O4 . Ti1 . O8 2_566 77.46(9) yes
Ti3 2_566 Ti1 . Ti2 2_566 55.424(16) yes
O3 2_566 Ti1 . Ti2 2_566 83.10(6) yes
O4 . Ti1 . Ti2 2_566 168.01(7) yes
O8 2_566 Ti1 . Ti2 2_566 110.09(7) yes
Ti3 2_566 Ti1 . O2 2_566 42.75(6) yes
O3 2_566 Ti1 . O2 2_566 78.11(9) yes
O4 . Ti1 . O2 2_566 160.29(10) yes
O8 2_566 Ti1 . O2 2_566 88.13(9) yes
Ti2 2_566 Ti1 . O2 2_566 22.27(7) yes
Ti3 2_566 Ti1 . O1 . 98.79(7) yes
O3 2_566 Ti1 . O1 . 78.04(9) yes
O4 . Ti1 . O1 . 88.05(9) yes
O8 2_566 Ti1 . O1 . 160.42(10) yes
Ti2 2_566 Ti1 . O1 . 82.31(7) yes
Ti3 2_566 Ti1 . O10 . 142.07(8) yes
O3 2_566 Ti1 . O10 . 178.84(10) yes
O4 . Ti1 . O10 . 92.96(10) yes
O8 2_566 Ti1 . O10 . 92.69(10) yes
Ti2 2_566 Ti1 . O10 . 95.90(8) yes
Ti3 2_566 Ti1 . Ti2 . 68.650(18) yes
O3 2_566 Ti1 . Ti2 . 36.76(6) yes
O4 . Ti1 . Ti2 . 77.93(7) yes
O8 2_566 Ti1 . Ti2 . 119.53(7) yes
Ti2 2_566 Ti1 . Ti2 . 90.137(19) yes
Ti3 2_566 Ti1 . Ti3 . 90.068(19) yes
O3 2_566 Ti1 . Ti3 . 83.02(6) yes
O4 . Ti1 . Ti3 . 110.88(7) yes
O8 2_566 Ti1 . Ti3 . 167.56(7) yes
Ti2 2_566 Ti1 . Ti3 . 60.183(16) yes
O2 2_566 Ti1 . O1 . 102.38(9) yes
O2 2_566 Ti1 . O10 . 101.18(10) yes
O1 . Ti1 . O10 . 101.26(10) yes
O2 2_566 Ti1 . Ti2 . 98.14(7) yes
O1 . Ti1 . Ti2 . 43.22(6) yes
O10 . Ti1 . Ti2 . 142.81(8) yes
O2 2_566 Ti1 . Ti3 . 81.45(7) yes
O1 . Ti1 . Ti3 . 23.10(7) yes
O10 . Ti1 . Ti3 . 95.98(8) yes
Ti2 . Ti1 . Ti3 . 55.960(16) yes
Ti1 . Ti2 . O1 . 37.03(6) yes
Ti1 . Ti2 . O6 . 120.21(7) yes
O1 . Ti2 . O6 . 88.01(9) yes
Ti1 . Ti2 . O5 . 77.80(7) yes
O1 . Ti2 . O5 . 87.03(9) yes
O6 . Ti2 . O5 . 78.24(10) yes
Ti1 . Ti2 . Ti1 2_566 89.863(19) yes
O1 . Ti2 . Ti1 2_566 83.04(6) yes
O6 . Ti2 . Ti1 2_566 108.61(7) yes
O5 . Ti2 . Ti1 2_566 167.66(7) yes
Ti1 . Ti2 . O2 . 97.87(6) yes
O1 . Ti2 . O2 . 77.95(9) yes
O6 . Ti2 . O2 . 86.70(9) yes
O5 . Ti2 . O2 . 159.09(10) yes
Ti1 2_566 Ti2 . O2 . 22.25(6) yes
Ti1 . Ti2 . O3 2_566 43.31(6) yes
O1 . Ti2 . O3 2_566 78.39(9) yes
O6 . Ti2 . O3 2_566 161.85(10) yes
O5 . Ti2 . O3 2_566 89.00(10) yes
Ti1 2_566 Ti2 . O3 2_566 81.86(7) yes
Ti1 . Ti2 . O11 . 144.44(8) yes
O1 . Ti2 . O11 . 178.34(10) yes
O6 . Ti2 . O11 . 90.33(10) yes
O5 . Ti2 . O11 . 92.64(10) yes
Ti1 2_566 Ti2 . O11 . 97.48(8) yes
O2 . Ti2 . O3 2_566 101.92(9) yes
O2 . Ti2 . O11 . 101.95(10) yes
O3 2_566 Ti2 . O11 . 103.23(10) yes
Ti1 2_566 Ti3 . O2 . 36.63(6) yes
Ti1 2_566 Ti3 . O9 . 77.29(7) yes
O2 . Ti3 . O9 . 88.96(9) yes
Ti1 2_566 Ti3 . O7 . 119.68(7) yes
O2 . Ti3 . O7 . 89.29(9) yes
O9 . Ti3 . O7 . 77.99(10) yes
Ti1 2_566 Ti3 . Ti1 . 89.932(19) yes
O2 . Ti3 . Ti1 . 82.39(6) yes
O9 . Ti3 . Ti1 . 166.86(7) yes
O7 . Ti3 . Ti1 . 111.61(7) yes
Ti1 2_566 Ti3 . O3 . 42.86(6) yes
O2 . Ti3 . O3 . 77.38(8) yes
O9 . Ti3 . O3 . 86.39(9) yes
O7 . Ti3 . O3 . 159.68(10) yes
Ti1 . Ti3 . O3 . 82.08(7) yes
Ti1 2_566 Ti3 . O1 . 98.65(6) yes
O2 . Ti3 . O1 . 77.85(9) yes
O9 . Ti3 . O1 . 161.52(10) yes
O7 . Ti3 . O1 . 88.83(10) yes
Ti1 . Ti3 . O1 . 23.06(6) yes
Ti1 2_566 Ti3 . O12 . 137.20(8) yes
O2 . Ti3 . O12 . 172.43(10) yes
O9 . Ti3 . O12 . 93.36(10) yes
O7 . Ti3 . O12 . 98.24(10) yes
Ti1 . Ti3 . O12 . 94.02(8) yes
O3 . Ti3 . O1 . 103.00(9) yes
O3 . Ti3 . O12 . 95.57(10) yes
O1 . Ti3 . O12 . 101.39(10) yes
Ti6 2_675 Ti4 . O15 2_675 36.42(6) yes
Ti6 2_675 Ti4 . O20 2_675 77.36(7) yes
O15 2_675 Ti4 . O20 2_675 88.85(9) yes
Ti6 2_675 Ti4 . O16 . 119.65(7) yes
O15 2_675 Ti4 . O16 . 89.46(9) yes
O20 2_675 Ti4 . O16 . 77.74(9) yes
Ti6 2_675 Ti4 . O14 2_675 43.13(7) yes
O15 2_675 Ti4 . O14 2_675 77.49(9) yes
O20 2_675 Ti4 . O14 2_675 86.49(9) yes
O16 . Ti4 . O14 2_675 159.75(10) yes
Ti6 2_675 Ti4 . O13 . 98.87(7) yes
O15 2_675 Ti4 . O13 . 78.42(9) yes
O20 2_675 Ti4 . O13 . 161.92(10) yes
O16 . Ti4 . O13 . 89.24(9) yes
O14 2_675 Ti4 . O13 . 102.97(9) yes
Ti6 2_675 Ti4 . O22 . 137.56(8) yes
O15 2_675 Ti4 . O22 . 172.73(10) yes
O20 2_675 Ti4 . O22 . 93.23(10) yes
O16 . Ti4 . O22 . 97.79(10) yes
O14 2_675 Ti4 . O22 . 95.68(10) yes
Ti6 2_675 Ti4 . Ti5 . 68.756(19) yes
O15 2_675 Ti4 . Ti5 . 37.46(6) yes
O20 2_675 Ti4 . Ti5 . 120.71(7) yes
O16 . Ti4 . Ti5 . 78.89(7) yes
O14 2_675 Ti4 . Ti5 . 98.87(7) yes
Ti6 2_675 Ti4 . Ti6 . 90.220(19) yes
O15 2_675 Ti4 . Ti6 . 82.96(6) yes
O20 2_675 Ti4 . Ti6 . 167.13(7) yes
O16 . Ti4 . Ti6 . 111.95(7) yes
O14 2_675 Ti4 . Ti6 . 82.08(7) yes
O13 . Ti4 . O22 . 101.00(10) yes
O13 . Ti4 . Ti5 . 43.20(7) yes
O22 . Ti4 . Ti5 . 143.61(8) yes
O13 . Ti4 . Ti6 . 23.00(7) yes
O22 . Ti4 . Ti6 . 93.74(8) yes
Ti5 . Ti4 . Ti6 . 55.931(17) yes
Ti4 . Ti5 . O13 . 36.68(6) yes
Ti4 . Ti5 . O17 . 76.55(7) yes
O13 . Ti5 . O17 . 87.60(9) yes
Ti4 . Ti5 . O18 . 118.13(7) yes
O13 . Ti5 . O18 . 87.56(9) yes
O17 . Ti5 . O18 . 77.30(10) yes
Ti4 . Ti5 . Ti6 2_675 55.894(16) yes
O13 . Ti5 . Ti6 2_675 82.79(6) yes
O17 . Ti5 . Ti6 2_675 109.09(7) yes
O18 . Ti5 . Ti6 2_675 168.11(7) yes
Ti4 . Ti5 . O15 2_675 42.92(6) yes
O13 . Ti5 . O15 2_675 77.40(9) yes
O17 . Ti5 . O15 2_675 87.10(9) yes
O18 . Ti5 . O15 2_675 158.80(10) yes
Ti6 2_675 Ti5 . O15 2_675 22.34(6) yes
Ti4 . Ti5 . O14 . 98.53(7) yes
O13 . Ti5 . O14 . 78.28(9) yes
O17 . Ti5 . O14 . 161.08(10) yes
O18 . Ti5 . O14 . 89.45(10) yes
Ti6 2_675 Ti5 . O14 . 81.82(7) yes
Ti4 . Ti5 . O23 . 141.75(8) yes
O13 . Ti5 . O23 . 178.17(10) yes
O17 . Ti5 . O23 . 90.98(10) yes
O18 . Ti5 . O23 . 93.25(11) yes
Ti6 2_675 Ti5 . O23 . 96.59(8) yes
O15 2_675 Ti5 . O14 . 101.82(9) yes
O15 2_675 Ti5 . O23 . 101.38(10) yes
O14 . Ti5 . O23 . 103.36(10) yes
Ti4 2_675 Ti6 . O14 . 37.50(6) yes
Ti4 2_675 Ti6 . O19 . 120.40(7) yes
O14 . Ti6 . O19 . 88.25(9) yes
Ti4 2_675 Ti6 . O21 . 77.70(7) yes
O14 . Ti6 . O21 . 87.82(9) yes
O19 . Ti6 . O21 . 78.06(10) yes
Ti4 2_675 Ti6 . Ti4 . 89.780(19) yes
O14 . Ti6 . Ti4 . 82.63(6) yes
O19 . Ti6 . Ti4 . 109.62(7) yes
O21 . Ti6 . Ti4 . 167.46(7) yes
Ti4 2_675 Ti6 . Ti5 2_675 55.350(17) yes
O14 . Ti6 . Ti5 2_675 82.99(6) yes
O19 . Ti6 . Ti5 2_675 167.25(7) yes
O21 . Ti6 . Ti5 2_675 110.71(7) yes
Ti4 . Ti6 . Ti5 2_675 60.143(15) yes
Ti4 2_675 Ti6 . O13 . 98.37(7) yes
O14 . Ti6 . O13 . 77.72(9) yes
O19 . Ti6 . O13 . 87.16(9) yes
O21 . Ti6 . O13 . 159.66(10) yes
Ti4 . Ti6 . O13 . 22.76(7) yes
Ti4 2_675 Ti6 . O15 . 42.30(7) yes
O14 . Ti6 . O15 . 77.71(9) yes
O19 . Ti6 . O15 . 160.90(10) yes
O21 . Ti6 . O15 . 88.41(9) yes
Ti4 . Ti6 . O15 . 81.64(7) yes
Ti4 2_675 Ti6 . O24 . 141.51(8) yes
O14 . Ti6 . O24 . 178.45(10) yes
O19 . Ti6 . O24 . 93.19(10) yes
O21 . Ti6 . O24 . 93.03(11) yes
Ti4 . Ti6 . O24 . 96.34(8) yes
Ti5 2_675 Ti6 . O13 . 81.94(7) yes
Ti5 2_675 Ti6 . O15 . 22.63(7) yes
O13 . Ti6 . O15 . 102.18(9) yes
Ti5 2_675 Ti6 . O24 . 95.50(8) yes
O13 . Ti6 . O24 . 101.77(11) yes
O15 . Ti6 . O24 . 101.01(10) yes
O11 . C280 . C301 . 110.78(7) yes
O11 . C280 . C290 . 110.78(7) yes
C301 . C280 . C290 . 115.75(7) yes
O11 . C280 . H2801 . 105.8 no
C301 . C280 . H2801 . 106.9 no
C290 . C280 . H2801 . 106.1 no
O11 . C281 . C300 . 110.81(7) yes
O11 . C281 . C291 . 110.80(7) yes
C300 . C281 . C291 . 115.78(7) yes
O11 . C281 . H2811 . 106.9 no
C300 . C281 . H2811 . 105.1 no
C291 . C281 . H2811 . 106.8 no
C281 . C300 . H3001 . 108.2 no
C281 . C300 . H3003 . 108.9 no
H3001 . C300 . H3003 . 109.9 no
C281 . C300 . H3002 . 110.2 no
H3001 . C300 . H3002 . 110.0 no
H3003 . C300 . H3002 . 109.7 no
C280 . C301 . H3011 . 109.6 no
C280 . C301 . H3013 . 109.3 no
H3011 . C301 . H3013 . 110.7 no
C280 . C301 . H3012 . 107.5 no
H3011 . C301 . H3012 . 109.3 no
H3013 . C301 . H3012 . 110.4 no
C280 . C290 . H2901 . 109.8 no
C280 . C290 . H2902 . 110.2 no
H2901 . C290 . H2902 . 108.9 no
C280 . C290 . H2903 . 109.0 no
H2901 . C290 . H2903 . 109.3 no
H2902 . C290 . H2903 . 109.7 no
C281 . C291 . H2912 . 109.6 no
C281 . C291 . H2911 . 108.2 no
H2912 . C291 . H2911 . 110.9 no
C281 . C291 . H2913 . 108.5 no
H2912 . C291 . H2913 . 109.8 no
H2911 . C291 . H2913 . 109.8 no
O23 . C520 . C540 . 107.58(7) yes
O23 . C520 . C530 . 107.64(7) yes
C540 . C520 . C530 . 118.74(7) yes
O23 . C520 . H5201 . 107.5 no
C540 . C520 . H5201 . 107.8 no
C530 . C520 . H5201 . 107.1 no
O23 . C521 . C541 . 107.64(7) yes
O23 . C521 . C531 . 107.58(7) yes
C541 . C521 . C531 . 118.79(7) yes
O23 . C521 . H5211 . 108.6 no
C541 . C521 . H5211 . 105.5 no
C531 . C521 . H5211 . 108.4 no
C520 . C540 . H5401 . 109.8 no
C520 . C540 . H5402 . 107.3 no
H5401 . C540 . H5402 . 109.6 no
C520 . C540 . H5403 . 109.6 no
H5401 . C540 . H5403 . 110.4 no
H5402 . C540 . H5403 . 110.1 no
C521 . C541 . H5411 . 109.3 no
C521 . C541 . H5412 . 109.1 no
H5411 . C541 . H5412 . 109.0 no
C521 . C541 . H5413 . 109.8 no
H5411 . C541 . H5413 . 109.3 no
H5412 . C541 . H5413 . 110.4 no
C520 . C530 . H5301 . 109.7 no
C520 . C530 . H5302 . 108.6 no
H5301 . C530 . H5302 . 108.5 no
C520 . C530 . H5303 . 109.2 no
H5301 . C530 . H5303 . 110.5 no
H5302 . C530 . H5303 . 110.3 no
C521 . C531 . H5311 . 110.9 no
C521 . C531 . H5312 . 109.5 no
H5311 . C531 . H5312 . 109.1 no
C521 . C531 . H5313 . 109.1 no
H5311 . C531 . H5313 . 109.6 no
H5312 . C531 . H5313 . 108.6 no
C311 . C330 . H3301 . 110.3 no
C311 . C330 . H3302 . 109.3 no
H3301 . C330 . H3302 . 109.2 no
C311 . C330 . H3303 . 108.7 no
H3301 . C330 . H3303 . 109.3 no
H3302 . C330 . H3303 . 110.0 no
C310 . C331 . H3311 . 109.5 no
C310 . C331 . H3312 . 109.7 no
H3311 . C331 . H3312 . 110.0 no
C310 . C331 . H3313 . 108.7 no
H3311 . C331 . H3313 . 109.0 no
H3312 . C331 . H3313 . 110.0 no
C331 . C310 . O12 . 108.93(7) yes
C331 . C310 . C320 . 113.38(7) yes
O12 . C310 . C320 . 108.94(7) yes
C331 . C310 . H3101 . 108.7 no
O12 . C310 . H3101 . 109.9 no
C320 . C310 . H3101 . 106.9 no
C330 . C311 . O12 . 108.93(7) yes
C330 . C311 . C321 . 113.37(7) yes
O12 . C311 . C321 . 108.95(7) yes
C330 . C311 . H3111 . 109.2 no
O12 . C311 . H3111 . 110.1 no
C321 . C311 . H3111 . 106.3 no
C310 . C320 . H3201 . 108.9 no
C310 . C320 . H3203 . 107.2 no
H3201 . C320 . H3203 . 110.5 no
C310 . C320 . H3202 . 109.6 no
H3201 . C320 . H3202 . 110.0 no
H3203 . C320 . H3202 . 110.6 no
C311 . C321 . H3211 . 109.3 no
C311 . C321 . H3212 . 109.5 no
H3211 . C321 . H3212 . 110.8 no
C311 . C321 . H3213 . 108.0 no
H3211 . C321 . H3213 . 109.5 no
H3212 . C321 . H3213 . 109.7 no
C550 . C560 . H5602 . 109.4 no
C550 . C560 . H5601 . 108.5 no
H5602 . C560 . H5601 . 110.1 no
C550 . C560 . H5603 . 108.9 no
H5602 . C560 . H5603 . 110.5 no
H5601 . C560 . H5603 . 109.4 no
C551 . C561 . H5612 . 109.0 no
C551 . C561 . H5611 . 107.8 no
H5612 . C561 . H5611 . 110.6 no
C551 . C561 . H5613 . 108.8 no
H5612 . C561 . H5613 . 110.1 no
H5611 . C561 . H5613 . 110.4 no
C560 . C550 . O24 . 109.40(7) yes
C560 . C550 . C571 . 112.89(7) yes
O24 . C550 . C571 . 109.41(7) yes
C560 . C550 . H5501 . 107.7 no
O24 . C550 . H5501 . 110.1 no
C571 . C550 . H5501 . 107.3 no
C561 . C551 . O24 . 109.41(7) yes
C561 . C551 . C570 . 112.89(7) yes
O24 . C551 . C570 . 109.41(7) yes
C561 . C551 . H5511 . 107.8 no
O24 . C551 . H5511 . 110.3 no
C570 . C551 . H5511 . 107.0 no
C551 . C570 . H5701 . 109.6 no
C551 . C570 . H5702 . 110.2 no
H5701 . C570 . H5702 . 109.3 no
C551 . C570 . H5703 . 109.0 no
H5701 . C570 . H5703 . 109.5 no
H5702 . C570 . H5703 . 109.2 no
C550 . C571 . H5711 . 110.6 no
C550 . C571 . H5712 . 109.8 no
H5711 . C571 . H5712 . 108.8 no
C550 . C571 . H5713 . 108.4 no
H5711 . C571 . H5713 . 110.2 no
H5712 . C571 . H5713 . 108.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C531 . H5313 . C560 2_675 162 0.96 2.42 3.352(10) yes
C560 . H5603 . C531 2_675 154 0.96 2.46 3.352(10) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 -1 1 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_global_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2183081'
loop_
_audit_author_name
_audit_author_address
'Sebastian Pike'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_refine_special_details          
;
Some OiPr and tBu groups were disordered and modelled over two positions. 
Restraints were applied to mantain sensible geometries.
Note that these crystals were prone to cracking when removed from solvent, indicative 
of the presence of volatile solvent in the lattice.
A CH2Cl2 solvent molecule was identified and restrained to maintain sensible geometries
its occupancy was freely refined to give a value of ~0.6
Further areas of weak electron density were identified arround special positions, 
it is expected that further disordered and partially occupied CH2Cl2 molecules were
present at these locations but these could not be sensibly modelled. The PLATON squeeze
algorithm was applied to account for theis disordered solvent.
;

_oxford_structure_analysis_title '2_ox\SP_T82_ox_auto.cif_od At 9:18 on 15/12'
_chemical_name_systematic        Ti6O6(OiPr)4(pyridine)(O2)(O2CCMe3)6
_chemical_melting_point          'not measured'

_cell_length_a                   14.4104(3)
_cell_length_b                   20.6054(7)
_cell_length_c                   24.3253(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.146(2)
_cell_angle_gamma                90
_cell_volume                     7166.9(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C47.25 H87 Cl0.50 N1 O24 Ti6 
# Dc =      1.26 Fooo =   2840.00 Mu =     61.56 M =   1358.33
# Found Formula = C47.57 H88.14 Cl1.14 N1 O24 Ti6 
# Dc =      1.28 FOOO =   2895.40 Mu =     63.79 M =   1385.83

_chemical_formula_sum            'C47.57 H88.14 Cl1.14 N1 O24 Ti6'
_chemical_formula_moiety         'C47.57 H88.14 Cl1.14 N1 O24 Ti6'
_chemical_compound_source        .
_chemical_formula_weight         1385.83


_cell_measurement_reflns_used    24116
_cell_measurement_theta_min      3
_cell_measurement_theta_max      75
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2895.398
_exptl_absorpt_coefficient_mu    6.379

# Sheldrick geometric approximatio 0.32 0.36 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.36
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            74891
_diffrn_reflns_av_unetI/netI     0.067
_reflns_number_total             14593
_diffrn_reflns_av_R_equivalents  0.102

# Number of reflections with Friedels Law is 14593 
# Theoretical number of reflections is about 30517 


_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         77.573
_diffrn_measured_fraction_theta_max 0.957

_diffrn_reflns_theta_full        68.264
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   3.42
_oxford_diffrn_Wilson_scale      0.99

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.94
_refine_diff_density_max         1.18


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     672
_refine_ls_number_parameters     871
_refine_ls_number_reflns         14537
_oxford_refine_ls_R_factor_ref   0.1337
_refine_ls_wR_factor_ref         0.2815
_refine_ls_goodness_of_fit_ref   1.0047
_refine_ls_shift/su_max          0.0082081
_refine_ls_shift/su_mean         0.0002658


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14537
_refine_ls_R_factor_all          0.1337
_refine_ls_wR_factor_all         0.2815

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10538
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_gt          0.2600


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +51.29P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C10 C 0.6078(4) 0.5773(4) 0.6513(3) 0.0501 1.0000 Uani . . . . . .
C11 C 0.5181(3) 0.5426(3) 0.6288(3) 0.0670 1.0000 Uani D . . . . .
C15 C 0.8290(5) 0.5937(5) 0.5432(3) 0.0604 1.0000 Uani . . . . . .
C16 C 0.8163(4) 0.5644(4) 0.4849(2) 0.0820 1.0000 Uani D . . . . .
C20 C 1.0876(5) 0.6955(4) 0.6020(3) 0.0587 1.0000 Uani . . . . . .
C21 C 1.1642(6) 0.7126(7) 0.5664(4) 0.0834 1.0000 Uani . . . . . .
C22 C 1.1322(7) 0.7045(9) 0.5067(4) 0.1347 1.0000 Uani . . . . . .
C23 C 1.1736(9) 0.7890(8) 0.5723(7) 0.1419 1.0000 Uani . . . . . .
C24 C 1.2545(6) 0.6851(7) 0.5888(4) 0.1081 1.0000 Uani . . . . . .
C25 C 1.1321(5) 0.7690(5) 0.7662(3) 0.0666 1.0000 Uani . . . . . .
C26 C 1.2261(6) 0.8026(7) 0.7853(5) 0.0986 1.0000 Uani . . . . . .
C27 C 1.2125(8) 0.8726(7) 0.7946(6) 0.1174 1.0000 Uani . . . . . .
C28 C 1.2999(7) 0.7797(8) 0.7527(6) 0.1321 1.0000 Uani . . . . . .
C29 C 1.2555(9) 0.7699(9) 0.8466(5) 0.1467 1.0000 Uani . . . . . .
C30 C 0.9152(5) 0.7491(5) 0.8754(3) 0.0606 1.0000 Uani . . . . . .
C35 C 0.6514(5) 0.6609(4) 0.8174(3) 0.0507 1.0000 Uani . . . . . .
C36 C 0.5718(5) 0.6629(4) 0.8539(3) 0.0574 1.0000 Uani . . . . . .
C37 C 0.5472(7) 0.7343(5) 0.8621(4) 0.0751 1.0000 Uani . . . . . .
C38 C 0.4870(5) 0.6280(5) 0.8228(4) 0.0745 1.0000 Uani . . . . . .
C39 C 0.6019(6) 0.6295(5) 0.9101(4) 0.0746 1.0000 Uani . . . . . .
O1 O 0.9360(7) 0.5602(5) 0.8179(3) 0.1127 1.0000 Uani . . . . . .
O2 O 0.8625(6) 0.5525(5) 0.8414(3) 0.1097 1.0000 Uani . . . . . .
O3 O 0.7858(3) 0.6098(2) 0.73356(18) 0.0448 1.0000 Uani . . . . . .
O4 O 0.8035(3) 0.7346(3) 0.7538(2) 0.0546 1.0000 Uani . . . . . .
O5 O 0.9649(3) 0.6725(3) 0.77202(18) 0.0478 1.0000 Uani . . . . . .
O6 O 0.9539(3) 0.7403(2) 0.68406(19) 0.0456 1.0000 Uani . . . . . .
O7 O 0.9345(3) 0.6206(2) 0.65940(18) 0.0459 1.0000 Uani . . . . . .
O8 O 0.7746(3) 0.6742(2) 0.64446(18) 0.0453 1.0000 Uani . . . . . .
O9 O 0.6038(3) 0.6331(3) 0.6710(2) 0.0512 1.0000 Uani . . . . . .
O10 O 0.6840(3) 0.5471(2) 0.6475(2) 0.0525 1.0000 Uani . . . . . .
O11 O 0.8127(3) 0.5575(3) 0.5823(2) 0.0563 1.0000 Uani . . . . . .
O12 O 0.8513(3) 0.6529(3) 0.5483(2) 0.0599 1.0000 Uani . . . . . .
O13 O 1.0048(3) 0.7128(3) 0.5824(2) 0.0589 1.0000 Uani . . . . . .
O14 O 1.1093(3) 0.6674(3) 0.6472(2) 0.0570 1.0000 Uani . . . . . .
O15 O 1.0577(3) 0.7985(3) 0.7717(2) 0.0623 1.0000 Uani . . . . . .
O16 O 1.1360(3) 0.7133(3) 0.7463(2) 0.0624 1.0000 Uani . . . . . .
O17 O 0.9264(4) 0.7860(3) 0.8354(2) 0.0635 1.0000 Uani . . . . . .
O18 O 0.8939(3) 0.6904(3) 0.8704(2) 0.0663 1.0000 Uani . . . . . .
O19 O 0.6318(3) 0.6840(3) 0.7694(2) 0.0529 1.0000 Uani . . . . . .
O20 O 0.7298(3) 0.6378(3) 0.83734(19) 0.0504 1.0000 Uani . . . . . .
O21 O 0.6466(3) 0.7633(3) 0.6776(2) 0.0599 1.0000 Uani D . . . . .
O22 O 0.8392(3) 0.7803(3) 0.5860(2) 0.0620 1.0000 Uani D . . . . .
O23 O 0.8674(3) 0.5010(2) 0.6861(2) 0.0536 1.0000 Uani . . . . . .
O24 O 1.0917(3) 0.5812(3) 0.7359(2) 0.0678 1.0000 Uani D . . . . .
Ti1 Ti 0.85652(8) 0.62994(8) 0.80421(5) 0.0541 1.0000 Uani . . . . . .
Ti2 Ti 0.92437(8) 0.75984(8) 0.75397(5) 0.0544 1.0000 Uani . . . . . .
Ti3 Ti 1.03165(8) 0.65210(7) 0.71033(5) 0.0513 1.0000 Uani . . . . . .
Ti4 Ti 0.88223(8) 0.70756(7) 0.61789(5) 0.0487 1.0000 Uani . . . . . .
Ti5 Ti 0.81834(8) 0.57776(6) 0.66628(5) 0.0453 1.0000 Uani . . . . . .
Ti6 Ti 0.70901(7) 0.69378(6) 0.70572(5) 0.0438 1.0000 Uani . . . . . .
C180 C 0.7280(13) 0.5261(13) 0.4681(11) 0.0857 0.240(10) Uani D . P 2 2 .
C181 C 0.7216(5) 0.5883(6) 0.4585(4) 0.0824 0.760(10) Uani D . P 2 1 .
C190 C 0.9002(14) 0.5200(13) 0.4850(12) 0.0851 0.240(10) Uani D . P 2 2 .
C191 C 0.8162(8) 0.4908(5) 0.4863(5) 0.0985 0.760(10) Uani D . P 2 1 .
C170 C 0.8910(6) 0.5876(6) 0.4512(4) 0.0842 0.760(10) Uani D . P 2 1 .
C171 C 0.823(2) 0.6190(11) 0.4439(10) 0.0840 0.240(10) Uani D . P 2 2 .
C130 C 0.4870(11) 0.5787(8) 0.5744(5) 0.0692 0.375(9) Uani D . P 3 2 .
C131 C 0.5244(7) 0.5212(6) 0.5692(3) 0.0708 0.625(9) Uani D . P 3 1 .
C120 C 0.4459(9) 0.5516(9) 0.6693(6) 0.0707 0.375(9) Uani D . P 3 2 .
C121 C 0.4332(6) 0.5861(5) 0.6310(5) 0.0794 0.625(9) Uani D . P 3 1 .
C140 C 0.5129(8) 0.4833(5) 0.6663(4) 0.0731 0.625(9) Uani D . P 3 1 .
C141 C 0.5320(12) 0.4705(5) 0.6175(7) 0.0738 0.375(9) Uani D . P 3 2 .
C510 C 1.1653(5) 0.5467(4) 0.7690(3) 0.1010 0.816(13) Uani D . P 4 2 .
C511 C 1.1728(13) 0.5401(12) 0.7399(11) 0.0807 0.184(13) Uani D . P 4 1 .
C530 C 1.2543(5) 0.5536(8) 0.7434(5) 0.1081 0.816(13) Uani D . P 4 2 .
C531 C 1.201(2) 0.531(3) 0.6834(15) 0.0841 0.184(13) Uani D . P 4 1 .
C520 C 1.1754(9) 0.5726(9) 0.8269(4) 0.1324 0.816(13) Uani D . P 4 2 .
C521 C 1.2495(14) 0.570(3) 0.7790(17) 0.0865 0.184(13) Uani D . P 4 1 .
C55 C 0.9710(8) 0.4232(7) 0.7348(6) 0.1178 1.0000 Uani . . . . . .
C54 C 0.9463(9) 0.4568(6) 0.6797(5) 0.0988 1.0000 Uani . . . . . .
C56 C 0.9162(13) 0.4134(7) 0.6326(6) 0.1528 1.0000 Uani . . . . . .
C450 C 0.570(2) 0.806(2) 0.6783(19) 0.0611 0.087(11) Uani D . P 6 1 .
C451 C 0.5815(4) 0.7879(3) 0.6342(2) 0.0827 0.913(11) Uani D . P 6 2 .
C460 C 0.4814(8) 0.769(5) 0.662(4) 0.0589 0.087(11) Uani D . P 6 1 .
C461 C 0.4853(5) 0.7832(6) 0.6513(5) 0.0944 0.913(11) Uani D . P 6 2 .
C470 C 0.572(5) 0.834(4) 0.735(3) 0.0645 0.087(11) Uani D . P 6 1 .
C471 C 0.6061(7) 0.8569(5) 0.6236(5) 0.1019 0.913(11) Uani D . P 6 2 .
C480 C 0.8049(13) 0.8169(11) 0.5374(6) 0.0765 0.28(3) Uani D . P 7 2 .
C481 C 0.8162(6) 0.8302(4) 0.5454(4) 0.0919 0.72(3) Uani D . P 7 1 .
C490 C 0.870(2) 0.807(2) 0.4940(8) 0.0827 0.28(3) Uani D . P 7 2 .
C491 C 0.9009(10) 0.8442(9) 0.5166(7) 0.1051 0.72(3) Uani D . P 7 1 .
C500 C 0.7131(17) 0.788(2) 0.5117(11) 0.0820 0.28(3) Uani D . P 7 2 .
C501 C 0.7440(11) 0.8041(10) 0.5000(5) 0.1058 0.72(3) Uani D . P 7 1 .
C40 C 0.8100(5) 0.8874(3) 0.7436(3) 0.0763 1.0000 Uani D . . . . .
C41 C 0.7815(6) 0.9479(4) 0.7244(4) 0.0911 1.0000 Uani D . . . . .
C42 C 0.8302(7) 0.9772(3) 0.6876(5) 0.1256 1.0000 Uani D . . . . .
C43 C 0.8997(7) 0.9449(4) 0.6665(4) 0.1155 1.0000 Uani D . . . . .
C44 C 0.9273(6) 0.8866(4) 0.6892(4) 0.1027 1.0000 Uani D . . . . .
N10 N 0.8830(4) 0.8571(2) 0.7275(2) 0.0522 1.0000 Uani D . . . . .
Cl1 Cl 0.2774(7) 1.0087(4) 0.4639(3) 0.1628 0.568(11) Uani . . P 1 1 .
Cl2 Cl 0.3789(13) 0.9266(7) 0.5368(4) 0.3095 0.568(11) Uani . . P 1 1 .
C9 C 0.3535(17) 0.9489(12) 0.4657(9) 0.1131 0.568(11) Uani . . P 1 1 .
C31 C 0.9285(6) 0.7789(6) 0.9333(4) 0.0816 1.0000 Uani . . . . . .
C33 C 1.0272(7) 0.8100(7) 0.9415(4) 0.1083 1.0000 Uani . . . . . .
C34 C 0.9184(9) 0.7295(6) 0.9772(4) 0.0997 1.0000 Uani . . . . . .
C32 C 0.8547(7) 0.8341(6) 0.9334(5) 0.1003 1.0000 Uani . . . . . .
H221 H 1.1757 0.7252 0.4856 0.2060 1.0000 Uiso R . . . . .
H222 H 1.0719 0.7244 0.4980 0.2059 1.0000 Uiso R . . . . .
H223 H 1.1280 0.6591 0.4979 0.2060 1.0000 Uiso R . . . . .
H232 H 1.2152 0.8045 0.5471 0.2070 1.0000 Uiso R . . . . .
H231 H 1.1979 0.8009 0.6094 0.2070 1.0000 Uiso R . . . . .
H233 H 1.1130 0.8082 0.5629 0.2069 1.0000 Uiso R . . . . .
H242 H 1.3023 0.7028 0.5692 0.1599 1.0000 Uiso R . . . . .
H241 H 1.2675 0.6954 0.6275 0.1599 1.0000 Uiso R . . . . .
H243 H 1.2522 0.6387 0.5840 0.1600 1.0000 Uiso R . . . . .
H273 H 1.2712 0.8921 0.8087 0.1809 1.0000 Uiso R . . . . .
H272 H 1.1678 0.8786 0.8206 0.1810 1.0000 Uiso R . . . . .
H271 H 1.1896 0.8924 0.7596 0.1810 1.0000 Uiso R . . . . .
H283 H 1.3592 0.7969 0.7692 0.1969 1.0000 Uiso R . . . . .
H282 H 1.3017 0.7330 0.7526 0.1970 1.0000 Uiso R . . . . .
H281 H 1.2855 0.7959 0.7155 0.1970 1.0000 Uiso R . . . . .
H371 H 0.4943 0.7360 0.8827 0.1169 1.0000 Uiso R . . . . .
H372 H 0.6002 0.7554 0.8827 0.1170 1.0000 Uiso R . . . . .
H373 H 0.5316 0.7546 0.8264 0.1170 1.0000 Uiso R . . . . .
H382 H 0.4356 0.6290 0.8450 0.1109 1.0000 Uiso R . . . . .
H381 H 0.4690 0.6498 0.7881 0.1109 1.0000 Uiso R . . . . .
H383 H 0.5034 0.5836 0.8161 0.1110 1.0000 Uiso R . . . . .
H392 H 0.5528 0.6341 0.9332 0.1119 1.0000 Uiso R . . . . .
H391 H 0.6576 0.6500 0.9279 0.1120 1.0000 Uiso R . . . . .
H393 H 0.6139 0.5841 0.9044 0.1119 1.0000 Uiso R . . . . .
H1803 H 0.7214 0.5212 0.4270 0.1300 0.240(10) Uiso R . P 2 2 .
H1802 H 0.6743 0.5507 0.4798 0.1300 0.240(10) Uiso R . P 2 2 .
H1801 H 0.7346 0.4830 0.4866 0.1300 0.240(10) Uiso R . P 2 2 .
H1813 H 0.7060 0.5673 0.4234 0.1259 0.760(10) Uiso R . P 2 1 .
H1812 H 0.7238 0.6344 0.4528 0.1260 0.760(10) Uiso R . P 2 1 .
H1811 H 0.6747 0.5786 0.4819 0.1260 0.760(10) Uiso R . P 2 1 .
H1901 H 0.8893 0.4977 0.4422 0.1290 0.240(10) Uiso R . P 2 2 .
H1902 H 0.9626 0.5518 0.4914 0.1290 0.240(10) Uiso R . P 2 2 .
H1903 H 0.8981 0.4837 0.5204 0.1290 0.240(10) Uiso R . P 2 2 .
H1913 H 0.7968 0.4751 0.4476 0.1480 0.760(10) Uiso R . P 2 1 .
H1912 H 0.8801 0.4753 0.5003 0.1480 0.760(10) Uiso R . P 2 1 .
H1911 H 0.7708 0.4765 0.5117 0.1478 0.760(10) Uiso R . P 2 1 .
H1703 H 0.8742 0.5756 0.4131 0.1270 0.760(10) Uiso R . P 2 1 .
H1702 H 0.9492 0.5672 0.4653 0.1270 0.760(10) Uiso R . P 2 1 .
H1701 H 0.8966 0.6340 0.4546 0.1269 0.760(10) Uiso R . P 2 1 .
H1711 H 0.8313 0.6025 0.4079 0.1270 0.240(10) Uiso R . P 2 2 .
H1713 H 0.8757 0.6460 0.4570 0.1270 0.240(10) Uiso R . P 2 2 .
H1712 H 0.7669 0.6443 0.4413 0.1270 0.240(10) Uiso R . P 2 2 .
H1301 H 0.4286 0.5612 0.5574 0.1050 0.375(9) Uiso R . P 3 2 .
H1303 H 0.4791 0.6240 0.5815 0.1050 0.375(9) Uiso R . P 3 2 .
H1302 H 0.5333 0.5735 0.5495 0.1050 0.375(9) Uiso R . P 3 2 .
H1311 H 0.4718 0.4937 0.5571 0.1061 0.625(9) Uiso R . P 3 1 .
H1312 H 0.5238 0.5582 0.5452 0.1060 0.625(9) Uiso R . P 3 1 .
H1313 H 0.5809 0.4971 0.5676 0.1059 0.625(9) Uiso R . P 3 1 .
H1203 H 0.3896 0.5285 0.6560 0.1060 0.375(9) Uiso R . P 3 2 .
H1202 H 0.4317 0.5970 0.6723 0.1059 0.375(9) Uiso R . P 3 2 .
H1201 H 0.4704 0.5354 0.7053 0.1060 0.375(9) Uiso R . P 3 2 .
H1213 H 0.3772 0.5602 0.6265 0.1190 0.625(9) Uiso R . P 3 1 .
H1212 H 0.4381 0.6078 0.6663 0.1189 0.625(9) Uiso R . P 3 1 .
H1211 H 0.4304 0.6178 0.6019 0.1190 0.625(9) Uiso R . P 3 1 .
H1401 H 0.4613 0.4562 0.6518 0.1100 0.625(9) Uiso R . P 3 1 .
H1403 H 0.5043 0.4973 0.7031 0.1100 0.625(9) Uiso R . P 3 1 .
H1402 H 0.5699 0.4588 0.6679 0.1099 0.625(9) Uiso R . P 3 1 .
H1411 H 0.4746 0.4476 0.6201 0.1110 0.375(9) Uiso R . P 3 2 .
H1413 H 0.5806 0.4532 0.6442 0.1110 0.375(9) Uiso R . P 3 2 .
H1412 H 0.5492 0.4652 0.5809 0.1109 0.375(9) Uiso R . P 3 2 .
H5101 H 1.1488 0.5006 0.7708 0.1211 0.816(13) Uiso R . P 4 2 .
H5111 H 1.1768 0.5039 0.7663 0.0960 0.184(13) Uiso R . P 4 1 .
H5301 H 1.3039 0.5327 0.7671 0.1630 0.816(13) Uiso R . P 4 2 .
H5302 H 1.2689 0.5987 0.7400 0.1631 0.816(13) Uiso R . P 4 2 .
H5303 H 1.2486 0.5338 0.7073 0.1629 0.816(13) Uiso R . P 4 2 .
H5312 H 1.2588 0.5063 0.6881 0.1260 0.184(13) Uiso R . P 4 1 .
H5311 H 1.2079 0.5669 0.6591 0.1260 0.184(13) Uiso R . P 4 1 .
H5313 H 1.1511 0.5032 0.6675 0.1260 0.184(13) Uiso R . P 4 1 .
H5202 H 1.2003 0.5393 0.8522 0.1940 0.816(13) Uiso R . P 4 2 .
H5201 H 1.2171 0.6094 0.8293 0.1940 0.816(13) Uiso R . P 4 2 .
H5203 H 1.1149 0.5859 0.8360 0.1940 0.816(13) Uiso R . P 4 2 .
H5213 H 1.2678 0.5951 0.7430 0.1310 0.184(13) Uiso R . P 4 1 .
H5212 H 1.3076 0.5453 0.8016 0.1310 0.184(13) Uiso R . P 4 1 .
H5211 H 1.2150 0.6013 0.8052 0.1310 0.184(13) Uiso R . P 4 1 .
H541 H 1.0004 0.4826 0.6710 0.1190 1.0000 Uiso R . . . . .
H561 H 0.9089 0.4371 0.5983 0.2260 1.0000 Uiso R . . . . .
H563 H 0.9630 0.3802 0.6314 0.2259 1.0000 Uiso R . . . . .
H562 H 0.8575 0.3936 0.6382 0.2260 1.0000 Uiso R . . . . .
H4501 H 0.5751 0.8423 0.6526 0.0750 0.087(11) Uiso R . P 6 1 .
H4511 H 0.5834 0.7619 0.5999 0.0990 0.913(11) Uiso R . P 6 2 .
H4613 H 0.4397 0.7936 0.6202 0.1400 0.913(11) Uiso R . P 6 2 .
H4612 H 0.4817 0.8146 0.6801 0.1400 0.913(11) Uiso R . P 6 2 .
H4611 H 0.4737 0.7406 0.6648 0.1399 0.913(11) Uiso R . P 6 2 .
H4711 H 0.5586 0.8748 0.5966 0.1510 0.913(11) Uiso R . P 6 2 .
H4712 H 0.6078 0.8806 0.6579 0.1509 0.913(11) Uiso R . P 6 2 .
H4713 H 0.6660 0.8599 0.6100 0.1510 0.913(11) Uiso R . P 6 2 .
H4801 H 0.7997 0.8633 0.5461 0.0930 0.28(3) Uiso R . P 7 2 .
H4811 H 0.7943 0.8703 0.5620 0.1060 0.72(3) Uiso R . P 7 1 .
H4901 H 0.8341 0.8060 0.4581 0.1290 0.28(3) Uiso R . P 7 2 .
H4903 H 0.9151 0.8420 0.4949 0.1290 0.28(3) Uiso R . P 7 2 .
H4902 H 0.9028 0.7668 0.5010 0.1290 0.28(3) Uiso R . P 7 2 .
H4911 H 0.8815 0.8684 0.4834 0.1470 0.72(3) Uiso R . P 7 1 .
H4912 H 0.9458 0.8686 0.5407 0.1469 0.72(3) Uiso R . P 7 1 .
H4913 H 0.9277 0.8033 0.5075 0.1470 0.72(3) Uiso R . P 7 1 .
H5002 H 0.6835 0.8178 0.4847 0.1250 0.28(3) Uiso R . P 7 2 .
H5001 H 0.6729 0.7802 0.5396 0.1250 0.28(3) Uiso R . P 7 2 .
H5003 H 0.7244 0.7475 0.4938 0.1250 0.28(3) Uiso R . P 7 2 .
H5012 H 0.7374 0.8339 0.4691 0.1511 0.72(3) Uiso R . P 7 1 .
H5011 H 0.6846 0.7989 0.5137 0.1510 0.72(3) Uiso R . P 7 1 .
H5013 H 0.7646 0.7625 0.4877 0.1510 0.72(3) Uiso R . P 7 1 .
H401 H 0.7757 0.8663 0.7689 0.0921 1.0000 Uiso R . . . . .
H411 H 0.7295 0.9683 0.7365 0.1109 1.0000 Uiso R . . . . .
H421 H 0.8163 1.0197 0.6768 0.1530 1.0000 Uiso R . . . . .
H431 H 0.9278 0.9620 0.6369 0.1370 1.0000 Uiso R . . . . .
H441 H 0.9791 0.8667 0.6774 0.1220 1.0000 Uiso R . . . . .
H92 H 0.4094 0.9626 0.4501 0.1240 0.568(11) Uiso R . P 1 1 .
H91 H 0.3253 0.9125 0.4448 0.1240 0.568(11) Uiso R . P 1 1 .
H331 H 1.0377 0.8288 0.9778 0.1579 1.0000 Uiso R . . . . .
H333 H 1.0316 0.8431 0.9143 0.1580 1.0000 Uiso R . . . . .
H332 H 1.0731 0.7771 0.9384 0.1580 1.0000 Uiso R . . . . .
H341 H 0.9229 0.7508 1.0125 0.1540 1.0000 Uiso R . . . . .
H343 H 0.9670 0.6976 0.9782 0.1540 1.0000 Uiso R . . . . .
H342 H 0.8581 0.7087 0.9696 0.1539 1.0000 Uiso R . . . . .
H321 H 0.8588 0.8531 0.9696 0.1531 1.0000 Uiso R . . . . .
H322 H 0.8656 0.8670 0.9070 0.1530 1.0000 Uiso R . . . . .
H323 H 0.7933 0.8163 0.9237 0.1531 1.0000 Uiso R . . . . .
H551 H 0.9909 0.4542 0.7637 0.1720 1.0000 Uiso R . . . . .
H552 H 1.0208 0.3926 0.7318 0.1720 1.0000 Uiso R . . . . .
H553 H 0.9169 0.4002 0.7439 0.1721 1.0000 Uiso R . . . . .
H291 H 1.2182 0.7883 0.8728 0.2091 1.0000 Uiso R . . . . .
H292 H 1.3208 0.7783 0.8584 0.2090 1.0000 Uiso R . . . . .
H293 H 1.2451 0.7237 0.8442 0.2091 1.0000 Uiso R . . . . .
H4701 H 0.6155 0.8688 0.7433 0.0990 0.087(11) Uiso R . P 6 1 .
H4702 H 0.5099 0.8485 0.7390 0.0990 0.087(11) Uiso R . P 6 1 .
H4703 H 0.5885 0.7989 0.7613 0.0990 0.087(11) Uiso R . P 6 1 .
H4601 H 0.4820 0.7532 0.6255 0.0719 0.087(11) Uiso R . P 6 1 .
H4602 H 0.4279 0.7957 0.6635 0.0719 0.087(11) Uiso R . P 6 1 .
H4603 H 0.4795 0.7336 0.6869 0.0719 0.087(11) Uiso R . P 6 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.111(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . C11 . 1.518(8) yes
C10 . O9 . 1.250(9) yes
C10 . O10 . 1.276(8) yes
C11 . C131 . 1.528(5) yes
C11 . C121 . 1.524(5) yes
C11 . C140 . 1.534(5) yes
C11 . C130 . 1.535(6) yes
C11 . C120 . 1.532(6) yes
C11 . C141 . 1.529(6) yes
C15 . C16 . 1.530(9) yes
C15 . O11 . 1.255(10) yes
C15 . O12 . 1.262(11) yes
C16 . C181 . 1.517(5) yes
C16 . C191 . 1.517(5) yes
C16 . C170 . 1.510(5) yes
C16 . C180 . 1.510(6) yes
C16 . C190 . 1.515(6) yes
C16 . C171 . 1.516(6) yes
C20 . C21 . 1.526(10) yes
C20 . O13 . 1.279(9) yes
C20 . O14 . 1.248(9) yes
C21 . C22 . 1.479(13) yes
C21 . C23 . 1.585(18) yes
C21 . C24 . 1.462(13) yes
C22 . H221 . 0.958 no
C22 . H222 . 0.960 no
C22 . H223 . 0.960 no
C23 . H232 . 0.962 no
C23 . H231 . 0.959 no
C23 . H233 . 0.959 no
C24 . H242 . 0.957 no
C24 . H241 . 0.961 no
C24 . H243 . 0.963 no
C25 . C26 . 1.540(11) yes
C25 . O15 . 1.254(10) yes
C25 . O16 . 1.250(11) yes
C26 . C27 . 1.476(17) yes
C26 . C28 . 1.482(14) yes
C26 . C29 . 1.642(19) yes
C27 . H273 . 0.962 no
C27 . H272 . 0.965 no
C27 . H271 . 0.963 no
C28 . H283 . 0.965 no
C28 . H282 . 0.962 no
C28 . H281 . 0.963 no
C29 . H291 . 0.962 no
C29 . H292 . 0.965 no
C29 . H293 . 0.964 no
C30 . O17 . 1.262(10) yes
C30 . O18 . 1.250(10) yes
C30 . C31 . 1.526(11) yes
C35 . C36 . 1.535(9) yes
C35 . O19 . 1.261(9) yes
C35 . O20 . 1.265(8) yes
C36 . C37 . 1.533(12) yes
C36 . C38 . 1.534(11) yes
C36 . C39 . 1.544(12) yes
C37 . H371 . 0.963 no
C37 . H372 . 0.962 no
C37 . H373 . 0.966 no
C38 . H382 . 0.970 no
C38 . H381 . 0.964 no
C38 . H383 . 0.964 no
C39 . H392 . 0.962 no
C39 . H391 . 0.961 no
C39 . H393 . 0.964 no
O1 . O2 . 1.275(11) yes
O1 . Ti1 . 1.842(9) yes
O2 . Ti1 . 1.831(9) yes
O3 . Ti1 . 1.931(5) yes
O3 . Ti5 . 1.877(5) yes
O3 . Ti6 . 2.120(5) yes
O4 . Ti1 . 2.551(6) yes
O4 . Ti2 . 1.818(4) yes
O4 . Ti6 . 1.879(5) yes
O5 . Ti1 . 2.031(5) yes
O5 . Ti2 . 1.926(5) yes
O5 . Ti3 . 1.927(5) yes
O6 . Ti2 . 1.848(5) yes
O6 . Ti3 . 2.188(5) yes
O6 . Ti4 . 1.924(5) yes
O7 . Ti3 . 1.867(4) yes
O7 . Ti4 . 2.147(5) yes
O7 . Ti5 . 1.918(4) yes
O8 . Ti4 . 1.883(4) yes
O8 . Ti5 . 2.131(5) yes
O8 . Ti6 . 1.905(4) yes
O9 . Ti6 . 2.063(5) yes
O10 . Ti5 . 2.034(5) yes
O11 . Ti5 . 2.076(5) yes
O12 . Ti4 . 2.036(6) yes
O13 . Ti4 . 2.064(5) yes
O14 . Ti3 . 2.033(5) yes
O15 . Ti2 . 2.075(5) yes
O16 . Ti3 . 2.071(5) yes
O17 . Ti2 . 2.049(5) yes
O18 . Ti1 . 2.054(6) yes
O19 . Ti6 . 2.027(5) yes
O20 . Ti1 . 2.092(4) yes
O21 . Ti6 . 1.782(5) yes
O21 . C450 . 1.415(7) yes
O21 . Ti6 . 1.782(5) yes
O21 . C451 . 1.416(5) yes
O22 . Ti4 . 1.766(5) yes
O22 . C481 . 1.435(6) yes
O22 . Ti4 . 1.766(5) yes
O22 . C480 . 1.436(7) yes
O23 . Ti5 . 1.774(5) yes
O23 . C54 . 1.480(12) yes
O24 . Ti3 . 1.772(6) yes
O24 . C511 . 1.436(7) yes
O24 . Ti3 . 1.772(6) yes
O24 . C510 . 1.437(6) yes
Ti1 . Ti2 . 3.148(2) yes
Ti1 . Ti3 . 3.6369(17) yes
Ti1 . Ti6 . 3.2744(18) yes
Ti2 . Ti3 . 2.976(2) yes
Ti2 . N10 . 2.166(5) yes
Ti3 . Ti4 . 3.1295(17) yes
Ti4 . Ti5 . 3.1075(19) yes
Ti4 . Ti6 . 3.4931(16) yes
Ti5 . Ti6 . 3.0812(17) yes
C180 . H1803 . 0.998 no
C180 . H1802 . 0.996 no
C180 . H1801 . 0.995 no
C181 . H1813 . 0.960 no
C181 . H1812 . 0.960 no
C181 . H1811 . 0.958 no
C190 . H1901 . 1.131 no
C190 . H1902 . 1.107 no
C190 . H1903 . 1.144 no
C191 . H1913 . 1.003 no
C191 . H1912 . 0.992 no
C191 . H1911 . 0.998 no
C170 . H1703 . 0.960 no
C170 . H1702 . 0.961 no
C170 . H1701 . 0.962 no
C171 . H1711 . 0.959 no
C171 . H1713 . 0.960 no
C171 . H1712 . 0.961 no
C130 . H1301 . 0.960 no
C130 . H1303 . 0.959 no
C130 . H1302 . 0.961 no
C131 . H1311 . 0.963 no
C131 . H1312 . 0.960 no
C131 . H1313 . 0.957 no
C120 . H1203 . 0.962 no
C120 . H1202 . 0.961 no
C120 . H1201 . 0.963 no
C121 . H1213 . 0.961 no
C121 . H1212 . 0.961 no
C121 . H1211 . 0.961 no
C140 . H1401 . 0.961 no
C140 . H1403 . 0.962 no
C140 . H1402 . 0.961 no
C141 . H1411 . 0.961 no
C141 . H1413 . 0.963 no
C141 . H1412 . 0.959 no
C510 . C530 . 1.501(6) yes
C510 . C520 . 1.495(6) yes
C510 . H5101 . 0.981 no
C511 . C531 . 1.499(7) yes
C511 . C521 . 1.498(7) yes
C511 . H5111 . 0.980 no
C530 . H5301 . 0.962 no
C530 . H5302 . 0.960 no
C530 . H5303 . 0.961 no
C531 . H5312 . 0.961 no
C531 . H5311 . 0.962 no
C531 . H5313 . 0.962 no
C520 . H5202 . 0.961 no
C520 . H5201 . 0.965 no
C520 . H5203 . 0.966 no
C521 . H5213 . 1.075 no
C521 . H5212 . 1.074 no
C521 . H5211 . 1.070 no
C55 . C54 . 1.512(16) yes
C55 . H551 . 0.966 no
C55 . H552 . 0.964 no
C55 . H553 . 0.962 no
C54 . C56 . 1.474(18) yes
C54 . H541 . 0.987 no
C56 . H561 . 0.963 no
C56 . H563 . 0.964 no
C56 . H562 . 0.964 no
C450 . C460 . 1.498(7) yes
C450 . C470 . 1.498(7) yes
C450 . H4501 . 0.979 no
C451 . C461 . 1.499(6) yes
C451 . C471 . 1.495(6) yes
C451 . H4511 . 0.994 no
C460 . H4601 . 0.950 no
C460 . H4602 . 0.950 no
C460 . H4603 . 0.950 no
C461 . H4613 . 0.962 no
C461 . H4612 . 0.959 no
C461 . H4611 . 0.960 no
C470 . H4701 . 0.961 no
C470 . H4702 . 0.962 no
C470 . H4703 . 0.962 no
C471 . H4711 . 0.961 no
C471 . H4712 . 0.965 no
C471 . H4713 . 0.965 no
C480 . C490 . 1.514(7) yes
C480 . C500 . 1.515(7) yes
C480 . H4801 . 0.984 no
C481 . C491 . 1.510(6) yes
C481 . C501 . 1.518(7) yes
C481 . H4811 . 0.989 no
C490 . H4901 . 0.962 no
C490 . H4903 . 0.959 no
C490 . H4902 . 0.962 no
C491 . H4911 . 0.961 no
C491 . H4912 . 0.961 no
C491 . H4913 . 0.964 no
C500 . H5002 . 0.962 no
C500 . H5001 . 0.959 no
C500 . H5003 . 0.961 no
C501 . H5012 . 0.966 no
C501 . H5011 . 0.964 no
C501 . H5013 . 0.965 no
C40 . C41 . 1.374(5) yes
C40 . N10 . 1.323(5) yes
C40 . H401 . 0.943 no
C41 . C42 . 1.348(5) yes
C41 . H411 . 0.938 no
C42 . C43 . 1.354(5) yes
C42 . H421 . 0.931 no
C43 . C44 . 1.361(5) yes
C43 . H431 . 0.938 no
C44 . N10 . 1.339(5) yes
C44 . H441 . 0.929 no
Cl1 . C9 . 1.65(2) yes
Cl2 . C9 . 1.78(2) yes
C9 . H92 . 0.974 no
C9 . H91 . 0.968 no
C31 . C33 . 1.550(12) yes
C31 . C34 . 1.495(15) yes
C31 . C32 . 1.557(15) yes
C33 . H331 . 0.958 no
C33 . H333 . 0.957 no
C33 . H332 . 0.957 no
C34 . H341 . 0.960 no
C34 . H343 . 0.959 no
C34 . H342 . 0.966 no
C32 . H321 . 0.958 no
C32 . H322 . 0.961 no
C32 . H323 . 0.959 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . C10 . O9 . 119.6(6) yes
C11 . C10 . O10 . 116.5(6) yes
O9 . C10 . O10 . 123.9(6) yes
C10 . C11 . C131 . 109.3(6) yes
C10 . C11 . C121 . 111.2(6) yes
C131 . C11 . C121 . 110.33(6) yes
C10 . C11 . C140 . 105.2(6) yes
C131 . C11 . C140 . 110.31(6) yes
C121 . C11 . C140 . 110.32(6) yes
C10 . C11 . C130 . 103.2(7) yes
C10 . C11 . C120 . 109.0(7) yes
C130 . C11 . C120 . 110.29(6) yes
C10 . C11 . C141 . 113.5(8) yes
C130 . C11 . C141 . 110.30(6) yes
C120 . C11 . C141 . 110.31(6) yes
C16 . C15 . O11 . 117.1(8) yes
C16 . C15 . O12 . 118.2(8) yes
O11 . C15 . O12 . 124.6(7) yes
C15 . C16 . C181 . 105.1(6) yes
C15 . C16 . C191 . 112.0(7) yes
C181 . C16 . C191 . 109.34(6) yes
C15 . C16 . C170 . 111.5(6) yes
C181 . C16 . C170 . 109.35(6) yes
C191 . C16 . C170 . 109.36(6) yes
C15 . C16 . C180 . 117.1(12) yes
C15 . C16 . C190 . 103.5(12) yes
C180 . C16 . C190 . 109.35(6) yes
C15 . C16 . C171 . 107.8(12) yes
C180 . C16 . C171 . 109.35(6) yes
C190 . C16 . C171 . 109.35(6) yes
C21 . C20 . O13 . 115.5(7) yes
C21 . C20 . O14 . 119.2(7) yes
O13 . C20 . O14 . 125.3(7) yes
C20 . C21 . C22 . 111.8(8) yes
C20 . C21 . C23 . 103.8(9) yes
C22 . C21 . C23 . 102.3(12) yes
C20 . C21 . C24 . 111.9(8) yes
C22 . C21 . C24 . 118.4(9) yes
C23 . C21 . C24 . 106.9(10) yes
C21 . C22 . H221 . 109.3 no
C21 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.2 no
C21 . C22 . H223 . 109.4 no
H221 . C22 . H223 . 110.0 no
H222 . C22 . H223 . 109.7 no
C21 . C23 . H232 . 109.0 no
C21 . C23 . H231 . 110.8 no
H232 . C23 . H231 . 109.3 no
C21 . C23 . H233 . 108.8 no
H232 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.4 no
C21 . C24 . H242 . 109.3 no
C21 . C24 . H241 . 109.5 no
H242 . C24 . H241 . 109.8 no
C21 . C24 . H243 . 108.9 no
H242 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 109.8 no
C26 . C25 . O15 . 118.8(9) yes
C26 . C25 . O16 . 116.7(8) yes
O15 . C25 . O16 . 124.5(7) yes
C25 . C26 . C27 . 110.9(9) yes
C25 . C26 . C28 . 111.0(8) yes
C27 . C26 . C28 . 120.6(12) yes
C25 . C26 . C29 . 102.1(9) yes
C27 . C26 . C29 . 106.7(10) yes
C28 . C26 . C29 . 103.5(12) yes
C26 . C27 . H273 . 109.7 no
C26 . C27 . H272 . 109.7 no
H273 . C27 . H272 . 109.9 no
C26 . C27 . H271 . 108.6 no
H273 . C27 . H271 . 109.1 no
H272 . C27 . H271 . 110.0 no
C26 . C28 . H283 . 108.5 no
C26 . C28 . H282 . 109.9 no
H283 . C28 . H282 . 110.3 no
C26 . C28 . H281 . 108.0 no
H283 . C28 . H281 . 109.9 no
H282 . C28 . H281 . 110.2 no
C26 . C29 . H291 . 109.7 no
C26 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C26 . C29 . H293 . 109.3 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.6 no
O17 . C30 . O18 . 124.1(7) yes
O17 . C30 . C31 . 117.1(9) yes
O18 . C30 . C31 . 118.7(8) yes
C36 . C35 . O19 . 115.4(6) yes
C36 . C35 . O20 . 119.0(7) yes
O19 . C35 . O20 . 125.6(6) yes
C35 . C36 . C37 . 107.6(7) yes
C35 . C36 . C38 . 108.0(6) yes
C37 . C36 . C38 . 109.4(7) yes
C35 . C36 . C39 . 110.6(6) yes
C37 . C36 . C39 . 110.9(7) yes
C38 . C36 . C39 . 110.2(7) yes
C36 . C37 . H371 . 108.2 no
C36 . C37 . H372 . 108.6 no
H371 . C37 . H372 . 110.0 no
C36 . C37 . H373 . 109.3 no
H371 . C37 . H373 . 110.0 no
H372 . C37 . H373 . 110.7 no
C36 . C38 . H382 . 109.4 no
C36 . C38 . H381 . 108.9 no
H382 . C38 . H381 . 109.8 no
C36 . C38 . H383 . 109.3 no
H382 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 109.8 no
C36 . C39 . H392 . 109.1 no
C36 . C39 . H391 . 109.2 no
H392 . C39 . H391 . 109.1 no
C36 . C39 . H393 . 110.0 no
H392 . C39 . H393 . 109.8 no
H391 . C39 . H393 . 109.7 no
O2 . O1 . Ti1 . 69.2(6) yes
O1 . O2 . Ti1 . 70.1(6) yes
Ti1 . O3 . Ti5 . 133.6(2) yes
Ti1 . O3 . Ti6 . 107.8(2) yes
Ti5 . O3 . Ti6 . 100.7(2) yes
Ti1 . O4 . Ti2 . 90.6(2) yes
Ti1 . O4 . Ti6 . 94.1(2) yes
Ti2 . O4 . Ti6 . 138.6(3) yes
Ti1 . O5 . Ti2 . 105.4(2) yes
Ti1 . O5 . Ti3 . 133.5(3) yes
Ti2 . O5 . Ti3 . 101.1(2) yes
Ti2 . O6 . Ti3 . 94.6(2) yes
Ti2 . O6 . Ti4 . 133.2(2) yes
Ti3 . O6 . Ti4 . 98.9(2) yes
Ti3 . O7 . Ti4 . 102.3(2) yes
Ti3 . O7 . Ti5 . 133.8(3) yes
Ti4 . O7 . Ti5 . 99.56(18) yes
Ti4 . O8 . Ti5 . 101.27(19) yes
Ti4 . O8 . Ti6 . 134.5(3) yes
Ti5 . O8 . Ti6 . 99.4(2) yes
C10 . O9 . Ti6 . 130.4(4) yes
C10 . O10 . Ti5 . 129.5(5) yes
C15 . O11 . Ti5 . 129.7(5) yes
C15 . O12 . Ti4 . 130.0(5) yes
C20 . O13 . Ti4 . 129.5(5) yes
C20 . O14 . Ti3 . 129.6(5) yes
C25 . O15 . Ti2 . 125.1(5) yes
C25 . O16 . Ti3 . 131.1(5) yes
C30 . O17 . Ti2 . 126.8(6) yes
C30 . O18 . Ti1 . 134.5(5) yes
C35 . O19 . Ti6 . 131.7(4) yes
C35 . O20 . Ti1 . 131.5(5) yes
Ti6 . O21 . C450 . 149(2) yes
Ti6 . O21 . C451 . 146.0(4) yes
Ti4 . O22 . C481 . 161.7(5) yes
Ti4 . O22 . C480 . 150.9(10) yes
Ti5 . O23 . C54 . 143.6(6) yes
Ti3 . O24 . C511 . 150.2(12) yes
Ti3 . O24 . C510 . 154.1(5) yes
O4 . Ti1 . O20 . 84.02(18) yes
O4 . Ti1 . O18 . 84.2(2) yes
O20 . Ti1 . O18 . 78.9(2) yes
O4 . Ti1 . O5 . 69.40(17) yes
O20 . Ti1 . O5 . 149.8(2) yes
O18 . Ti1 . O5 . 84.3(2) yes
O4 . Ti1 . O3 . 70.15(18) yes
O20 . Ti1 . O3 . 88.30(18) yes
O18 . Ti1 . O3 . 152.4(2) yes
O5 . Ti1 . O3 . 95.49(18) yes
O4 . Ti1 . O1 . 152.7(3) yes
O20 . Ti1 . O1 . 123.0(3) yes
O18 . Ti1 . O1 . 103.6(3) yes
O5 . Ti1 . O1 . 85.2(3) yes
O3 . Ti1 . O1 . 103.9(3) yes
O4 . Ti1 . O2 . 165.3(3) yes
O20 . Ti1 . O2 . 82.3(3) yes
O18 . Ti1 . O2 . 98.6(3) yes
O5 . Ti1 . O2 . 125.2(3) yes
O3 . Ti1 . O2 . 103.9(3) yes
O4 . Ti1 . Ti2 . 35.26(10) yes
O20 . Ti1 . Ti2 . 114.30(16) yes
O18 . Ti1 . Ti2 . 74.04(18) yes
O5 . Ti1 . Ti2 . 36.13(14) yes
O3 . Ti1 . Ti2 . 89.57(15) yes
O4 . Ti1 . Ti3 . 77.38(10) yes
O20 . Ti1 . Ti3 . 159.92(15) yes
O18 . Ti1 . Ti3 . 106.35(15) yes
O5 . Ti1 . Ti3 . 22.61(14) yes
O3 . Ti1 . Ti3 . 78.39(13) yes
O4 . Ti1 . Ti6 . 34.91(11) yes
O20 . Ti1 . Ti6 . 74.47(14) yes
O18 . Ti1 . Ti6 . 114.39(19) yes
O5 . Ti1 . Ti6 . 90.27(13) yes
O3 . Ti1 . Ti6 . 38.06(14) yes
O1 . Ti1 . O2 . 40.6(3) yes
O1 . Ti1 . Ti2 . 121.1(3) yes
O2 . Ti1 . Ti2 . 159.2(3) yes
O1 . Ti1 . Ti3 . 75.3(3) yes
O2 . Ti1 . Ti3 . 115.2(3) yes
Ti2 . Ti1 . Ti3 . 51.41(4) yes
O1 . Ti1 . Ti6 . 141.1(3) yes
O2 . Ti1 . Ti6 . 134.3(3) yes
Ti2 . Ti1 . Ti6 . 65.11(4) yes
Ti3 . Ti1 . Ti6 . 85.88(4) yes
Ti1 . Ti2 . O15 . 124.74(18) yes
Ti1 . Ti2 . O17 . 79.40(18) yes
O15 . Ti2 . O17 . 78.3(2) yes
Ti1 . Ti2 . O5 . 38.46(13) yes
O15 . Ti2 . O5 . 93.7(2) yes
O17 . Ti2 . O5 . 93.3(2) yes
Ti1 . Ti2 . O6 . 106.88(16) yes
O15 . Ti2 . O6 . 87.8(2) yes
O17 . Ti2 . O6 . 165.8(2) yes
O5 . Ti2 . O6 . 84.7(2) yes
Ti1 . Ti2 . O4 . 54.11(18) yes
O15 . Ti2 . O4 . 166.6(2) yes
O17 . Ti2 . O4 . 88.7(2) yes
O5 . Ti2 . O4 . 89.8(2) yes
O6 . Ti2 . O4 . 105.4(2) yes
Ti1 . Ti2 . Ti3 . 72.80(5) yes
O15 . Ti2 . Ti3 . 81.47(17) yes
O17 . Ti2 . Ti3 . 126.52(18) yes
O5 . Ti2 . Ti3 . 39.46(13) yes
O6 . Ti2 . Ti3 . 47.15(15) yes
Ti1 . Ti2 . N10 . 144.56(14) yes
O15 . Ti2 . N10 . 85.4(2) yes
O17 . Ti2 . N10 . 90.8(2) yes
O5 . Ti2 . N10 . 175.5(2) yes
O6 . Ti2 . N10 . 90.8(2) yes
O4 . Ti2 . Ti3 . 109.00(17) yes
O4 . Ti2 . N10 . 92.1(2) yes
Ti3 . Ti2 . N10 . 136.10(15) yes
O6 . Ti3 . Ti2 . 38.25(12) yes
O6 . Ti3 . O16 . 86.3(2) yes
Ti2 . Ti3 . O16 . 77.12(16) yes
O6 . Ti3 . O14 . 87.7(2) yes
Ti2 . Ti3 . O14 . 120.81(18) yes
O16 . Ti3 . O14 . 77.6(2) yes
O6 . Ti3 . O5 . 76.06(19) yes
Ti2 . Ti3 . O5 . 39.42(15) yes
O16 . Ti3 . O5 . 86.8(2) yes
O14 . Ti3 . O5 . 158.2(2) yes
O6 . Ti3 . O7 . 77.33(19) yes
Ti2 . Ti3 . O7 . 96.67(14) yes
O16 . Ti3 . O7 . 159.6(2) yes
O14 . Ti3 . O7 . 89.5(2) yes
O5 . Ti3 . O7 . 100.78(18) yes
O6 . Ti3 . Ti1 . 85.28(12) yes
Ti2 . Ti3 . Ti1 . 55.79(4) yes
O16 . Ti3 . Ti1 . 109.57(15) yes
O14 . Ti3 . Ti1 . 169.56(14) yes
O5 . Ti3 . Ti1 . 23.90(15) yes
O6 . Ti3 . O24 . 176.2(2) yes
Ti2 . Ti3 . O24 . 137.98(19) yes
O16 . Ti3 . O24 . 93.2(2) yes
O14 . Ti3 . O24 . 95.9(2) yes
O5 . Ti3 . O24 . 100.1(2) yes
O6 . Ti3 . Ti4 . 37.39(12) yes
Ti2 . Ti3 . Ti4 . 69.04(4) yes
O16 . Ti3 . Ti4 . 118.68(18) yes
O14 . Ti3 . Ti4 . 78.16(14) yes
O5 . Ti3 . Ti4 . 96.56(14) yes
O7 . Ti3 . Ti1 . 81.46(14) yes
O7 . Ti3 . O24 . 103.9(2) yes
Ti1 . Ti3 . O24 . 91.30(18) yes
O7 . Ti3 . Ti4 . 42.09(16) yes
Ti1 . Ti3 . Ti4 . 91.60(4) yes
O24 . Ti3 . Ti4 . 144.71(19) yes
Ti3 . Ti4 . O7 . 35.65(12) yes
Ti3 . Ti4 . O13 . 76.78(15) yes
O7 . Ti4 . O13 . 88.4(2) yes
Ti3 . Ti4 . O12 . 117.07(17) yes
O7 . Ti4 . O12 . 87.5(2) yes
O13 . Ti4 . O12 . 77.9(2) yes
Ti3 . Ti4 . O6 . 43.70(15) yes
O7 . Ti4 . O6 . 77.22(19) yes
O13 . Ti4 . O6 . 86.17(19) yes
O12 . Ti4 . O6 . 158.3(2) yes
Ti3 . Ti4 . O8 . 98.19(14) yes
O7 . Ti4 . O8 . 77.85(18) yes
O13 . Ti4 . O8 . 161.3(2) yes
O12 . Ti4 . O8 . 88.8(2) yes
O6 . Ti4 . O8 . 102.75(19) yes
Ti3 . Ti4 . O22 . 143.04(18) yes
O7 . Ti4 . O22 . 178.1(2) yes
O13 . Ti4 . O22 . 92.5(2) yes
O12 . Ti4 . O22 . 94.3(2) yes
O6 . Ti4 . O22 . 101.1(2) yes
Ti3 . Ti4 . Ti5 . 67.87(4) yes
O7 . Ti4 . Ti5 . 37.50(11) yes
O13 . Ti4 . Ti5 . 120.84(17) yes
O12 . Ti4 . Ti5 . 78.12(18) yes
O6 . Ti4 . Ti5 . 97.98(15) yes
Ti3 . Ti4 . Ti6 . 90.63(4) yes
O7 . Ti4 . Ti6 . 83.12(12) yes
O13 . Ti4 . Ti6 . 166.99(15) yes
O12 . Ti4 . Ti6 . 111.37(15) yes
O6 . Ti4 . Ti6 . 82.37(13) yes
O8 . Ti4 . O22 . 101.6(2) yes
O8 . Ti4 . Ti5 . 42.27(15) yes
O22 . Ti4 . Ti5 . 142.48(17) yes
O8 . Ti4 . Ti6 . 22.88(14) yes
O22 . Ti4 . Ti6 . 95.70(17) yes
Ti5 . Ti4 . Ti6 . 55.28(4) yes
Ti4 . Ti5 . O8 . 36.46(11) yes
Ti4 . Ti5 . O11 . 77.15(17) yes
O8 . Ti5 . O11 . 88.2(2) yes
Ti4 . Ti5 . O10 . 120.07(16) yes
O8 . Ti5 . O10 . 89.43(19) yes
O11 . Ti5 . O10 . 78.3(2) yes
Ti4 . Ti5 . O7 . 42.94(15) yes
O8 . Ti5 . O7 . 77.49(18) yes
O11 . Ti5 . O7 . 86.2(2) yes
O10 . Ti5 . O7 . 160.1(2) yes
Ti4 . Ti5 . O3 . 98.38(15) yes
O8 . Ti5 . O3 . 77.96(19) yes
O11 . Ti5 . O3 . 160.9(2) yes
O10 . Ti5 . O3 . 88.35(19) yes
O7 . Ti5 . O3 . 103.28(19) yes
Ti4 . Ti5 . O23 . 138.00(17) yes
O8 . Ti5 . O23 . 173.7(2) yes
O11 . Ti5 . O23 . 93.1(2) yes
O10 . Ti5 . O23 . 96.9(2) yes
O7 . Ti5 . O23 . 96.4(2) yes
Ti4 . Ti5 . Ti6 . 68.73(4) yes
O8 . Ti5 . Ti6 . 37.58(12) yes
O11 . Ti5 . Ti6 . 120.21(16) yes
O10 . Ti5 . Ti6 . 78.57(15) yes
O7 . Ti5 . Ti6 . 98.95(15) yes
O3 . Ti5 . O23 . 102.2(2) yes
O3 . Ti5 . Ti6 . 42.54(15) yes
O23 . Ti5 . Ti6 . 144.00(18) yes
Ti5 . Ti6 . Ti1 . 66.77(4) yes
Ti5 . Ti6 . O3 . 36.78(12) yes
Ti1 . Ti6 . O3 . 34.17(12) yes
Ti5 . Ti6 . O9 . 77.31(14) yes
Ti1 . Ti6 . O9 . 115.67(15) yes
O3 . Ti6 . O9 . 87.91(19) yes
Ti5 . Ti6 . O19 . 120.74(16) yes
Ti1 . Ti6 . O19 . 76.63(14) yes
O3 . Ti6 . O19 . 89.36(19) yes
O9 . Ti6 . O19 . 78.9(2) yes
Ti5 . Ti6 . Ti4 . 55.99(4) yes
Ti1 . Ti6 . Ti4 . 91.83(4) yes
O3 . Ti6 . Ti4 . 82.96(12) yes
O9 . Ti6 . Ti4 . 110.08(14) yes
O19 . Ti6 . Ti4 . 167.86(14) yes
Ti5 . Ti6 . O8 . 43.03(15) yes
Ti1 . Ti6 . O8 . 98.45(13) yes
O3 . Ti6 . O8 . 77.67(18) yes
O9 . Ti6 . O8 . 87.82(19) yes
O19 . Ti6 . O8 . 161.8(2) yes
Ti5 . Ti6 . O4 . 100.48(15) yes
Ti1 . Ti6 . O4 . 50.98(18) yes
O3 . Ti6 . O4 . 81.8(2) yes
O9 . Ti6 . O4 . 164.7(2) yes
O19 . Ti6 . O4 . 89.6(2) yes
Ti5 . Ti6 . O21 . 139.27(18) yes
Ti1 . Ti6 . O21 . 148.67(18) yes
O3 . Ti6 . O21 . 176.0(2) yes
O9 . Ti6 . O21 . 91.2(2) yes
O19 . Ti6 . O21 . 94.3(2) yes
Ti4 . Ti6 . O8 . 22.60(14) yes
Ti4 . Ti6 . O4 . 80.01(14) yes
O8 . Ti6 . O4 . 100.94(19) yes
Ti4 . Ti6 . O21 . 93.74(16) yes
O8 . Ti6 . O21 . 98.4(2) yes
O4 . Ti6 . O21 . 99.8(2) yes
C16 . C180 . H1803 . 107.2 no
C16 . C180 . H1802 . 108.4 no
H1803 . C180 . H1802 . 111.0 no
C16 . C180 . H1801 . 108.3 no
H1803 . C180 . H1801 . 110.7 no
H1802 . C180 . H1801 . 111.1 no
C16 . C181 . H1813 . 109.2 no
C16 . C181 . H1812 . 109.8 no
H1813 . C181 . H1812 . 109.1 no
C16 . C181 . H1811 . 110.1 no
H1813 . C181 . H1811 . 109.3 no
H1812 . C181 . H1811 . 109.3 no
C16 . C190 . H1901 . 103.0 no
C16 . C190 . H1902 . 106.1 no
H1901 . C190 . H1902 . 112.8 no
C16 . C190 . H1903 . 107.5 no
H1901 . C190 . H1903 . 114.4 no
H1902 . C190 . H1903 . 112.3 no
C16 . C191 . H1913 . 107.6 no
C16 . C191 . H1912 . 108.9 no
H1913 . C191 . H1912 . 111.0 no
C16 . C191 . H1911 . 108.2 no
H1913 . C191 . H1911 . 111.0 no
H1912 . C191 . H1911 . 110.1 no
C16 . C170 . H1703 . 109.3 no
C16 . C170 . H1702 . 108.5 no
H1703 . C170 . H1702 . 109.6 no
C16 . C170 . H1701 . 109.0 no
H1703 . C170 . H1701 . 110.2 no
H1702 . C170 . H1701 . 110.1 no
C16 . C171 . H1711 . 111.3 no
C16 . C171 . H1713 . 109.0 no
H1711 . C171 . H1713 . 109.2 no
C16 . C171 . H1712 . 108.8 no
H1711 . C171 . H1712 . 109.3 no
H1713 . C171 . H1712 . 109.3 no
C11 . C130 . H1301 . 109.6 no
C11 . C130 . H1303 . 110.1 no
H1301 . C130 . H1303 . 109.1 no
C11 . C130 . H1302 . 109.6 no
H1301 . C130 . H1302 . 109.1 no
H1303 . C130 . H1302 . 109.3 no
C11 . C131 . H1311 . 108.9 no
C11 . C131 . H1312 . 110.5 no
H1311 . C131 . H1312 . 109.4 no
C11 . C131 . H1313 . 109.8 no
H1311 . C131 . H1313 . 108.9 no
H1312 . C131 . H1313 . 109.4 no
C11 . C120 . H1203 . 109.6 no
C11 . C120 . H1202 . 109.5 no
H1203 . C120 . H1202 . 109.2 no
C11 . C120 . H1201 . 110.0 no
H1203 . C120 . H1201 . 109.4 no
H1202 . C120 . H1201 . 109.1 no
C11 . C121 . H1213 . 109.6 no
C11 . C121 . H1212 . 109.6 no
H1213 . C121 . H1212 . 109.1 no
C11 . C121 . H1211 . 109.4 no
H1213 . C121 . H1211 . 109.6 no
H1212 . C121 . H1211 . 109.5 no
C11 . C140 . H1401 . 109.7 no
C11 . C140 . H1403 . 109.6 no
H1401 . C140 . H1403 . 109.5 no
C11 . C140 . H1402 . 109.6 no
H1401 . C140 . H1402 . 109.1 no
H1403 . C140 . H1402 . 109.3 no
C11 . C141 . H1411 . 109.4 no
C11 . C141 . H1413 . 109.8 no
H1411 . C141 . H1413 . 109.5 no
C11 . C141 . H1412 . 109.3 no
H1411 . C141 . H1412 . 109.3 no
H1413 . C141 . H1412 . 109.5 no
O24 . C510 . C530 . 109.21(7) yes
O24 . C510 . C520 . 109.22(7) yes
C530 . C510 . C520 . 111.70(7) yes
O24 . C510 . H5101 . 109.7 no
C530 . C510 . H5101 . 109.5 no
C520 . C510 . H5101 . 107.4 no
O24 . C511 . C531 . 109.22(7) yes
O24 . C511 . C521 . 109.22(7) yes
C531 . C511 . C521 . 111.70(7) yes
O24 . C511 . H5111 . 118.3 no
C531 . C511 . H5111 . 120.1 no
C521 . C511 . H5111 . 85.4 no
C510 . C530 . H5301 . 108.5 no
C510 . C530 . H5302 . 109.6 no
H5301 . C530 . H5302 . 109.3 no
C510 . C530 . H5303 . 111.0 no
H5301 . C530 . H5303 . 109.4 no
H5302 . C530 . H5303 . 109.1 no
C511 . C531 . H5312 . 106.8 no
C511 . C531 . H5311 . 121.4 no
H5312 . C531 . H5311 . 109.4 no
C511 . C531 . H5313 . 99.4 no
H5312 . C531 . H5313 . 109.6 no
H5311 . C531 . H5313 . 109.5 no
C510 . C520 . H5202 . 109.4 no
C510 . C520 . H5201 . 108.9 no
H5202 . C520 . H5201 . 110.0 no
C510 . C520 . H5203 . 109.5 no
H5202 . C520 . H5203 . 109.4 no
H5201 . C520 . H5203 . 109.7 no
C511 . C521 . H5213 . 85.3 no
C511 . C521 . H5212 . 126.5 no
H5213 . C521 . H5212 . 113.0 no
C511 . C521 . H5211 . 105.4 no
H5213 . C521 . H5211 . 112.2 no
H5212 . C521 . H5211 . 111.7 no
C54 . C55 . H551 . 111.0 no
C54 . C55 . H552 . 109.2 no
H551 . C55 . H552 . 109.2 no
C54 . C55 . H553 . 108.8 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.1 no
C55 . C54 . O23 . 106.7(9) yes
C55 . C54 . C56 . 115.1(12) yes
O23 . C54 . C56 . 107.4(11) yes
C55 . C54 . H541 . 109.3 no
O23 . C54 . H541 . 109.2 no
C56 . C54 . H541 . 108.9 no
C54 . C56 . H561 . 110.8 no
C54 . C56 . H563 . 108.4 no
H561 . C56 . H563 . 109.4 no
C54 . C56 . H562 . 109.1 no
H561 . C56 . H562 . 109.5 no
H563 . C56 . H562 . 109.5 no
O21 . C450 . C460 . 108.61(7) yes
O21 . C450 . C470 . 108.61(7) yes
C460 . C450 . C470 . 110.78(7) yes
O21 . C450 . H4501 . 110.3 no
C460 . C450 . H4501 . 110.4 no
C470 . C450 . H4501 . 108.1 no
O21 . C451 . C461 . 108.61(7) yes
O21 . C451 . C471 . 108.61(7) yes
C461 . C451 . C471 . 110.79(7) yes
O21 . C451 . H4511 . 110.5 no
C461 . C451 . H4511 . 108.7 no
C471 . C451 . H4511 . 109.6 no
C450 . C460 . H4601 . 108.4 no
C450 . C460 . H4602 . 111.5 no
H4601 . C460 . H4602 . 109.5 no
C450 . C460 . H4603 . 108.5 no
H4601 . C460 . H4603 . 109.5 no
H4602 . C460 . H4603 . 109.5 no
C451 . C461 . H4613 . 109.4 no
C451 . C461 . H4612 . 107.2 no
H4613 . C461 . H4612 . 109.3 no
C451 . C461 . H4611 . 111.1 no
H4613 . C461 . H4611 . 109.9 no
H4612 . C461 . H4611 . 109.9 no
C450 . C470 . H4701 . 114.1 no
C450 . C470 . H4702 . 107.0 no
H4701 . C470 . H4702 . 109.4 no
C450 . C470 . H4703 . 107.5 no
H4701 . C470 . H4703 . 109.3 no
H4702 . C470 . H4703 . 109.5 no
C451 . C471 . H4711 . 108.7 no
C451 . C471 . H4712 . 108.4 no
H4711 . C471 . H4712 . 109.6 no
C451 . C471 . H4713 . 111.2 no
H4711 . C471 . H4713 . 109.4 no
H4712 . C471 . H4713 . 109.6 no
O22 . C480 . C490 . 108.98(7) yes
O22 . C480 . C500 . 108.97(7) yes
C490 . C480 . C500 . 104.46(7) yes
O22 . C480 . H4801 . 111.1 no
C490 . C480 . H4801 . 110.2 no
C500 . C480 . H4801 . 112.8 no
O22 . C481 . C491 . 108.98(7) yes
O22 . C481 . C501 . 108.97(7) yes
C491 . C481 . C501 . 104.46(7) yes
O22 . C481 . H4811 . 112.0 no
C491 . C481 . H4811 . 110.4 no
C501 . C481 . H4811 . 111.7 no
C480 . C490 . H4901 . 108.7 no
C480 . C490 . H4903 . 111.3 no
H4901 . C490 . H4903 . 109.4 no
C480 . C490 . H4902 . 108.7 no
H4901 . C490 . H4902 . 109.4 no
H4903 . C490 . H4902 . 109.5 no
C481 . C491 . H4911 . 108.8 no
C481 . C491 . H4912 . 109.7 no
H4911 . C491 . H4912 . 110.2 no
C481 . C491 . H4913 . 107.9 no
H4911 . C491 . H4913 . 110.3 no
H4912 . C491 . H4913 . 109.8 no
C480 . C500 . H5002 . 108.5 no
C480 . C500 . H5001 . 110.2 no
H5002 . C500 . H5001 . 109.4 no
C480 . C500 . H5003 . 109.9 no
H5002 . C500 . H5003 . 109.5 no
H5001 . C500 . H5003 . 109.4 no
C481 . C501 . H5012 . 109.5 no
C481 . C501 . H5011 . 110.1 no
H5012 . C501 . H5011 . 109.4 no
C481 . C501 . H5013 . 109.3 no
H5012 . C501 . H5013 . 109.1 no
H5011 . C501 . H5013 . 109.4 no
C41 . C40 . N10 . 122.83(7) yes
C41 . C40 . H401 . 118.7 no
N10 . C40 . H401 . 118.4 no
C40 . C41 . C42 . 118.23(7) yes
C40 . C41 . H411 . 121.2 no
C42 . C41 . H411 . 120.6 no
C41 . C42 . C43 . 120.14(7) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 118.21(7) yes
C42 . C43 . H431 . 121.0 no
C44 . C43 . H431 . 120.7 no
C43 . C44 . N10 . 122.81(7) yes
C43 . C44 . H441 . 118.0 no
N10 . C44 . H441 . 119.2 no
Ti2 . N10 . C44 . 119.3(3) yes
Ti2 . N10 . C40 . 123.3(3) yes
C44 . N10 . C40 . 117.21(7) yes
Cl2 . C9 . Cl1 . 105.9(13) yes
Cl2 . C9 . H92 . 111.9 no
Cl1 . C9 . H92 . 110.8 no
Cl2 . C9 . H91 . 109.3 no
Cl1 . C9 . H91 . 109.4 no
H92 . C9 . H91 . 109.4 no
C30 . C31 . C33 . 107.0(7) yes
C30 . C31 . C34 . 111.9(9) yes
C33 . C31 . C34 . 111.0(9) yes
C30 . C31 . C32 . 106.8(8) yes
C33 . C31 . C32 . 108.3(10) yes
C34 . C31 . C32 . 111.6(8) yes
C31 . C33 . H331 . 108.9 no
C31 . C33 . H333 . 110.1 no
H331 . C33 . H333 . 109.4 no
C31 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 109.1 no
H333 . C33 . H332 . 110.0 no
C31 . C34 . H341 . 109.1 no
C31 . C34 . H343 . 110.5 no
H341 . C34 . H343 . 108.9 no
C31 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 109.5 no
H343 . C34 . H342 . 109.7 no
C31 . C32 . H321 . 109.7 no
C31 . C32 . H322 . 110.2 no
H321 . C32 . H322 . 109.1 no
C31 . C32 . H323 . 109.2 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C531 . H5303 . C530 . 129 0.84 0.96 1.63(2) yes
C531 . H5303 . C521 . 126 0.84 1.90 2.48(2) yes
C531 . H5311 . O14 . 128 0.96 2.51 3.19(2) yes
C471 . H4501 . C450 . 144 0.93 0.98 1.82(2) yes
C471 . H4501 . C460 . 135 0.93 2.06 2.79(2) yes
C471 . H4501 . C461 . 129 0.93 1.77 2.46(2) yes
C471 . H4501 . C470 . 148 0.93 2.03 2.86(2) yes
C461 . H4612 . C470 . 126 0.96 1.80 2.49(2) yes
C471 . H4712 . C470 . 122 0.96 2.24 2.86(2) yes
C490 . H4902 . O13 . 137 0.96 2.57 3.34(2) yes
C41 . H411 . O23 4_656 151 0.94 2.57 3.42(2) yes
C42 . H421 . O20 4_656 171 0.93 2.53 3.46(2) yes
C470 . H4703 . O19 . 144 0.96 2.45 3.28(2) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 101019) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 217 29 CH2Cl2
2 0.068 0.596 0.951 24 5 ' '
3 0.500 0.500 1.000 217 29 CH2Cl2
4 0.432 0.096 0.549 25 5 ' '
5 0.568 0.904 0.451 24 5 ' '
6 0.932 0.404 0.049 25 6 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_global_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2183080'
loop_
_audit_author_name
_audit_author_address
'Sebastian Pike'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'M_17py\IM_17py_auto.cif_od At 12:30 on 2/ 7'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   14.56680(10)
_cell_length_b                   24.34990(10)
_cell_length_c                   21.77240(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.6604(5)
_cell_angle_gamma                90
_cell_volume                     7398.48(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C70 H80 N2 O24 Ti6 
# Dc =      1.46 Fooo =   3352.00 Mu =     59.14 M =   1620.80
# Found Formula = C59 H100 N2 O22 Ti6 
# Dc =      1.33 FOOO =   3104.00 Mu =     58.28 M =   1476.84

_chemical_formula_sum            'C59 H100 N2 O22 Ti6'
_chemical_formula_moiety         'C59 H100 N2 O22 Ti6'
_chemical_compound_source        .
_chemical_formula_weight         1476.84


_cell_measurement_reflns_used    93742
_cell_measurement_theta_min      3
_cell_measurement_theta_max      79
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3104
_exptl_absorpt_coefficient_mu    5.828

# Sheldrick geometric approximatio 0.42 0.56 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.56
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            184417
_diffrn_reflns_av_unetI/netI     0.063
_reflns_number_total             16026
_diffrn_reflns_av_R_equivalents  0.064
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16026 
# Theoretical number of reflections is about 32312 


_diffrn_reflns_theta_min         2.789
_diffrn_reflns_theta_max         80.033
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        78.432
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -18
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      0.69

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         2.35


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15965
_oxford_refine_ls_R_factor_ref   0.0640
_refine_ls_wR_factor_ref         0.1690
_refine_ls_goodness_of_fit_ref   1.0227
_refine_ls_shift/su_max          0.0012435
_refine_ls_shift/su_mean         0.0000340


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15965
_refine_ls_R_factor_all          0.0640
_refine_ls_wR_factor_all         0.1690

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15334
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_gt          0.1679


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +17.04P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ti1 Ti 0.20502(3) 0.779191(19) 0.39029(2) 0.0147 1.0000 Uani . . . . . .
Ti2 Ti 0.39828(3) 0.697908(19) 0.36243(2) 0.0154 1.0000 Uani . . . . . .
Ti3 Ti 0.21795(3) 0.633724(19) 0.41292(2) 0.0147 1.0000 Uani . . . . . .
Ti4 Ti 0.05930(3) 0.696817(19) 0.31813(2) 0.0149 1.0000 Uani . . . . . .
Ti5 Ti 0.24857(3) 0.77194(2) 0.27774(2) 0.0149 1.0000 Uani . . . . . .
Ti6 Ti 0.24328(3) 0.62573(2) 0.27652(2) 0.0161 1.0000 Uani . . . . . .
O3 O 0.32374(13) 0.75825(8) 0.37137(9) 0.0146 1.0000 Uani . . . . . .
O5 O 0.29050(13) 0.69488(8) 0.27005(9) 0.0158 1.0000 Uani . . . . . .
O7 O 0.31918(13) 0.63956(8) 0.37295(9) 0.0162 1.0000 Uani . . . . . .
O9 O 0.13915(13) 0.63756(8) 0.31438(9) 0.0166 1.0000 Uani . . . . . .
O11 O 0.16682(13) 0.70391(8) 0.40877(9) 0.0148 1.0000 Uani . . . . . .
O12 O 0.13114(13) 0.75528(8) 0.29984(9) 0.0155 1.0000 Uani . . . . . .
O13 O -0.01728(14) 0.64990(9) 0.36516(10) 0.0217 1.0000 Uani . . . . . .
C14 C 0.0124(2) 0.61915(12) 0.41335(14) 0.0208 1.0000 Uani . . . . . .
O15 O 0.09872(14) 0.60648(8) 0.43798(10) 0.0201 1.0000 Uani . . . . . .
C16 C -0.0630(2) 0.59352(13) 0.44135(16) 0.0270 1.0000 Uani . . . . . .
C17 C -0.1051(3) 0.54550(15) 0.39736(18) 0.0353 1.0000 Uani . . . . . .
C18 C -0.1416(3) 0.63579(16) 0.4407(2) 0.0381 1.0000 Uani . . . . . .
C19 C -0.0167(3) 0.57394(15) 0.51020(17) 0.0330 1.0000 Uani . . . . . .
O20 O -0.03591(14) 0.68974(9) 0.24428(10) 0.0226 1.0000 Uani . . . . . .
C21 C -0.1375(3) 0.69389(19) 0.22539(19) 0.0427 1.0000 Uani . . . . . .
C22 C -0.1816(3) 0.6372(2) 0.2138(2) 0.0630 1.0000 Uani . . . . . .
C23 C -0.1681(4) 0.7301(3) 0.1684(3) 0.0741 1.0000 Uani . . . . . .
O24 O -0.02511(14) 0.75486(8) 0.34824(10) 0.0205 1.0000 Uani . . . . . .
C25 C -0.0015(2) 0.79696(12) 0.38283(13) 0.0182 1.0000 Uani . . . . . .
O26 O 0.08375(14) 0.81104(8) 0.40915(10) 0.0194 1.0000 Uani . . . . . .
C27 C -0.0824(2) 0.83322(12) 0.39232(14) 0.0220 1.0000 Uani . . . . . .
C28 C -0.1310(2) 0.85965(15) 0.32694(17) 0.0328 1.0000 Uani . . . . . .
C29 C -0.0427(2) 0.87766(14) 0.44175(18) 0.0329 1.0000 Uani . . . . . .
C30 C -0.1548(2) 0.79718(14) 0.41268(17) 0.0288 1.0000 Uani . . . . . .
O31 O 0.29370(14) 0.62920(8) 0.49369(9) 0.0198 1.0000 Uani . . . . . .
C32 C 0.3587(2) 0.59864(13) 0.54252(15) 0.0291 1.0000 Uani . . . . . .
C33 C 0.4304(3) 0.56911(16) 0.5155(2) 0.0411 1.0000 Uani . . . . . .
C34 C 0.3025(3) 0.55891(17) 0.57186(19) 0.0450 1.0000 Uani . . . . . .
O35 O 0.22227(14) 0.54922(8) 0.40085(10) 0.0199 1.0000 Uani . . . . . .
C36 C 0.22916(19) 0.52223(12) 0.35308(14) 0.0199 1.0000 Uani . . . . . .
O37 O 0.23764(15) 0.54318(8) 0.30213(10) 0.0214 1.0000 Uani . . . . . .
C38 C 0.2216(2) 0.45960(12) 0.35606(15) 0.0243 1.0000 Uani . . . . . .
C39 C 0.1160(3) 0.44621(15) 0.3242(2) 0.0382 1.0000 Uani . . . . . .
C40 C 0.2504(3) 0.43935(14) 0.42535(17) 0.0329 1.0000 Uani . . . . . .
C41 C 0.2847(3) 0.43274(14) 0.31972(18) 0.0343 1.0000 Uani . . . . . .
O42 O 0.36384(14) 0.59357(9) 0.25838(10) 0.0225 1.0000 Uani . . . . . .
C43 C 0.4505(2) 0.60516(12) 0.28525(14) 0.0221 1.0000 Uani . . . . . .
O44 O 0.47836(14) 0.64203(9) 0.32682(10) 0.0227 1.0000 Uani . . . . . .
C45 C 0.5264(2) 0.57288(14) 0.26389(16) 0.0278 1.0000 Uani . . . . . .
C46 C 0.5242(3) 0.5932(2) 0.1977(2) 0.0526 1.0000 Uani . . . . . .
C47 C 0.6262(3) 0.58185(19) 0.3105(2) 0.0478 1.0000 Uani . . . . . .
C48 C 0.5019(3) 0.51169(17) 0.2624(3) 0.0503 1.0000 Uani . . . . . .
O49 O 0.16735(14) 0.61098(9) 0.19693(10) 0.0220 1.0000 Uani . . . . . .
C50 C 0.0989(3) 0.56900(15) 0.17105(17) 0.0359 1.0000 Uani . . . . . .
C51 C 0.1465(4) 0.5249(2) 0.1428(3) 0.0610 1.0000 Uani . . . . . .
C52 C 0.0149(3) 0.59461(19) 0.1235(2) 0.0482 1.0000 Uani . . . . . .
O53 O 0.47949(13) 0.74894(8) 0.32201(9) 0.0195 1.0000 Uani . . . . . .
C54 C 0.45450(19) 0.78739(12) 0.28225(13) 0.0174 1.0000 Uani . . . . . .
O55 O 0.36862(14) 0.79993(8) 0.25387(10) 0.0201 1.0000 Uani . . . . . .
C56 C 0.5346(2) 0.82244(13) 0.26933(14) 0.0235 1.0000 Uani . . . . . .
C57 C 0.5770(3) 0.85649(16) 0.33030(18) 0.0366 1.0000 Uani . . . . . .
C58 C 0.4945(2) 0.86047(15) 0.21255(17) 0.0324 1.0000 Uani . . . . . .
C59 C 0.6110(2) 0.78443(16) 0.25674(18) 0.0334 1.0000 Uani . . . . . .
O60 O 0.48808(14) 0.69837(8) 0.43884(10) 0.0202 1.0000 Uani . . . . . .
C61 C 0.5833(2) 0.68706(15) 0.47637(17) 0.0319 1.0000 Uani . . . . . .
C62 C 0.5910(3) 0.69741(17) 0.54693(18) 0.0395 1.0000 Uani . . . . . .
C63 C 0.6530(2) 0.72044(19) 0.4538(2) 0.0428 1.0000 Uani . . . . . .
O64 O 0.22380(15) 0.86220(8) 0.37764(10) 0.0205 1.0000 Uani . . . . . .
C65 C 0.22129(19) 0.88354(12) 0.32423(14) 0.0200 1.0000 Uani . . . . . .
O66 O 0.22581(15) 0.85571(8) 0.27629(9) 0.0210 1.0000 Uani . . . . . .
C67 C 0.2124(2) 0.94590(13) 0.31764(16) 0.0279 1.0000 Uani . . . . . .
C68 C 0.3039(3) 0.97097(17) 0.3605(2) 0.0476 1.0000 Uani . . . . . .
C69 C 0.1265(3) 0.96458(17) 0.3398(3) 0.0518 1.0000 Uani . . . . . .
C70 C 0.1979(4) 0.96339(18) 0.2480(2) 0.0565 1.0000 Uani . . . . . .
N71 N 0.27760(17) 0.79428(10) 0.49301(11) 0.0184 1.0000 Uani . . . . . .
C72 C 0.2433(2) 0.83087(15) 0.52718(16) 0.0302 1.0000 Uani . . . . . .
C73 C 0.2769(2) 0.83551(16) 0.59325(17) 0.0353 1.0000 Uani . . . . . .
C74 C 0.3505(3) 0.80172(15) 0.62609(16) 0.0337 1.0000 Uani . . . . . .
C75 C 0.3892(3) 0.76542(16) 0.59148(16) 0.0358 1.0000 Uani . . . . . .
C76 C 0.3504(2) 0.76246(14) 0.52529(15) 0.0279 1.0000 Uani . . . . . .
N77 N 0.16883(17) 0.77507(10) 0.17470(11) 0.0188 1.0000 Uani . . . . . .
C78 C 0.2013(2) 0.80580(14) 0.13435(15) 0.0283 1.0000 Uani . . . . . .
C79 C 0.1585(2) 0.80621(15) 0.06854(15) 0.0308 1.0000 Uani . . . . . .
C80 C 0.0795(2) 0.77463(14) 0.04320(15) 0.0281 1.0000 Uani . . . . . .
C81 C 0.0440(3) 0.74319(15) 0.08443(16) 0.0350 1.0000 Uani . . . . . .
C82 C 0.0911(2) 0.74430(14) 0.14954(15) 0.0297 1.0000 Uani . . . . . .
C83 C 0.3411(3) 0.4798(2) 0.0414(2) 0.0526 1.0000 Uani . . . . . .
C84 C 0.4259(3) 0.4559(2) 0.0372(2) 0.0517 1.0000 Uani . . . . . .
C85 C 0.4260(3) 0.4075(2) 0.0048(2) 0.0501 1.0000 Uani . . . . . .
C86 C 0.5182(4) 0.3805(3) 0.0027(4) 0.0858 1.0000 Uani . . . . . .
C87 C 0.3382(3) 0.38340(19) -0.0252(2) 0.0491 1.0000 Uani . . . . . .
C88 C 0.2541(3) 0.4070(2) -0.0223(2) 0.0529 1.0000 Uani . . . . . .
C89 C 0.2550(3) 0.4553(2) 0.0108(2) 0.0511 1.0000 Uani . . . . . .
H171 H -0.1516 0.5267 0.4144 0.0530 1.0000 Uiso R . . . . .
H173 H -0.1379 0.5576 0.3542 0.0525 1.0000 Uiso R . . . . .
H172 H -0.0557 0.5191 0.3965 0.0519 1.0000 Uiso R . . . . .
H181 H -0.1923 0.6185 0.4551 0.0568 1.0000 Uiso R . . . . .
H183 H -0.1148 0.6670 0.4682 0.0570 1.0000 Uiso R . . . . .
H182 H -0.1694 0.6485 0.3971 0.0563 1.0000 Uiso R . . . . .
H191 H -0.0645 0.5547 0.5254 0.0499 1.0000 Uiso R . . . . .
H193 H 0.0074 0.6052 0.5377 0.0498 1.0000 Uiso R . . . . .
H192 H 0.0347 0.5488 0.5104 0.0501 1.0000 Uiso R . . . . .
H211 H -0.1569 0.7114 0.2607 0.0509 1.0000 Uiso R . . . . .
H222 H -0.2513 0.6394 0.2040 0.0941 1.0000 Uiso R . . . . .
H221 H -0.1576 0.6149 0.2522 0.0942 1.0000 Uiso R . . . . .
H223 H -0.1655 0.6193 0.1781 0.0941 1.0000 Uiso R . . . . .
H232 H -0.2367 0.7351 0.1568 0.1108 1.0000 Uiso R . . . . .
H231 H -0.1361 0.7657 0.1789 0.1103 1.0000 Uiso R . . . . .
H233 H -0.1496 0.7136 0.1330 0.1110 1.0000 Uiso R . . . . .
H282 H -0.1828 0.8825 0.3311 0.0489 1.0000 Uiso R . . . . .
H281 H -0.0864 0.8830 0.3146 0.0490 1.0000 Uiso R . . . . .
H283 H -0.1555 0.8324 0.2944 0.0491 1.0000 Uiso R . . . . .
H292 H -0.0948 0.9003 0.4459 0.0502 1.0000 Uiso R . . . . .
H291 H 0.0022 0.9007 0.4281 0.0498 1.0000 Uiso R . . . . .
H293 H -0.0114 0.8617 0.4831 0.0498 1.0000 Uiso R . . . . .
H302 H -0.2053 0.8201 0.4171 0.0429 1.0000 Uiso R . . . . .
H301 H -0.1254 0.7802 0.4531 0.0431 1.0000 Uiso R . . . . .
H303 H -0.1797 0.7692 0.3814 0.0427 1.0000 Uiso R . . . . .
H321 H 0.3933 0.6249 0.5755 0.0348 1.0000 Uiso R . . . . .
H332 H 0.4798 0.5527 0.5508 0.0619 1.0000 Uiso R . . . . .
H331 H 0.4593 0.5955 0.4931 0.0624 1.0000 Uiso R . . . . .
H333 H 0.3980 0.5408 0.4854 0.0613 1.0000 Uiso R . . . . .
H342 H 0.3461 0.5396 0.6070 0.0677 1.0000 Uiso R . . . . .
H341 H 0.2561 0.5791 0.5875 0.0681 1.0000 Uiso R . . . . .
H343 H 0.2695 0.5334 0.5395 0.0679 1.0000 Uiso R . . . . .
H392 H 0.1071 0.4072 0.3257 0.0565 1.0000 Uiso R . . . . .
H391 H 0.0770 0.4645 0.3463 0.0570 1.0000 Uiso R . . . . .
H393 H 0.0975 0.4581 0.2801 0.0563 1.0000 Uiso R . . . . .
H402 H 0.2365 0.4003 0.4262 0.0486 1.0000 Uiso R . . . . .
H401 H 0.2163 0.4596 0.4499 0.0491 1.0000 Uiso R . . . . .
H403 H 0.3189 0.4447 0.4440 0.0491 1.0000 Uiso R . . . . .
H412 H 0.2802 0.3931 0.3217 0.0516 1.0000 Uiso R . . . . .
H411 H 0.3499 0.4442 0.3382 0.0518 1.0000 Uiso R . . . . .
H413 H 0.2640 0.4442 0.2760 0.0517 1.0000 Uiso R . . . . .
H462 H 0.5750 0.5751 0.1850 0.0791 1.0000 Uiso R . . . . .
H461 H 0.5368 0.6328 0.2004 0.0789 1.0000 Uiso R . . . . .
H463 H 0.4612 0.5837 0.1676 0.0785 1.0000 Uiso R . . . . .
H472 H 0.6731 0.5607 0.2956 0.0718 1.0000 Uiso R . . . . .
H471 H 0.6411 0.6211 0.3116 0.0722 1.0000 Uiso R . . . . .
H473 H 0.6266 0.5694 0.3532 0.0721 1.0000 Uiso R . . . . .
H482 H 0.5491 0.4901 0.2486 0.0762 1.0000 Uiso R . . . . .
H481 H 0.5028 0.4995 0.3061 0.0760 1.0000 Uiso R . . . . .
H483 H 0.4376 0.5069 0.2318 0.0757 1.0000 Uiso R . . . . .
H501 H 0.0767 0.5526 0.2064 0.0430 1.0000 Uiso R . . . . .
H512 H 0.1034 0.4938 0.1298 0.0919 1.0000 Uiso R . . . . .
H511 H 0.1586 0.5409 0.1049 0.0914 1.0000 Uiso R . . . . .
H513 H 0.2061 0.5134 0.1735 0.0920 1.0000 Uiso R . . . . .
H522 H -0.0331 0.5669 0.1062 0.0727 1.0000 Uiso R . . . . .
H521 H -0.0112 0.6227 0.1449 0.0731 1.0000 Uiso R . . . . .
H523 H 0.0384 0.6103 0.0900 0.0732 1.0000 Uiso R . . . . .
H572 H 0.6289 0.8793 0.3253 0.0550 1.0000 Uiso R . . . . .
H571 H 0.5279 0.8804 0.3374 0.0545 1.0000 Uiso R . . . . .
H573 H 0.6013 0.8333 0.3676 0.0549 1.0000 Uiso R . . . . .
H582 H 0.5453 0.8824 0.2056 0.0491 1.0000 Uiso R . . . . .
H581 H 0.4469 0.8843 0.2204 0.0487 1.0000 Uiso R . . . . .
H583 H 0.4665 0.8402 0.1741 0.0490 1.0000 Uiso R . . . . .
H592 H 0.6625 0.8064 0.2498 0.0498 1.0000 Uiso R . . . . .
H591 H 0.6372 0.7605 0.2930 0.0498 1.0000 Uiso R . . . . .
H593 H 0.5835 0.7620 0.2195 0.0499 1.0000 Uiso R . . . . .
H611 H 0.5977 0.6472 0.4704 0.0381 1.0000 Uiso R . . . . .
H621 H 0.6558 0.6897 0.5726 0.0597 1.0000 Uiso R . . . . .
H622 H 0.5750 0.7354 0.5513 0.0592 1.0000 Uiso R . . . . .
H623 H 0.5468 0.6738 0.5607 0.0600 1.0000 Uiso R . . . . .
H631 H 0.7171 0.7129 0.4810 0.0643 1.0000 Uiso R . . . . .
H632 H 0.6361 0.7592 0.4567 0.0642 1.0000 Uiso R . . . . .
H633 H 0.6485 0.7105 0.4092 0.0638 1.0000 Uiso R . . . . .
H681 H 0.3000 1.0110 0.3555 0.0709 1.0000 Uiso R . . . . .
H682 H 0.3095 0.9611 0.4054 0.0711 1.0000 Uiso R . . . . .
H683 H 0.3574 0.9569 0.3459 0.0710 1.0000 Uiso R . . . . .
H692 H 0.1207 1.0042 0.3353 0.0781 1.0000 Uiso R . . . . .
H691 H 0.1376 0.9547 0.3851 0.0779 1.0000 Uiso R . . . . .
H693 H 0.0692 0.9465 0.3125 0.0781 1.0000 Uiso R . . . . .
H702 H 0.1939 1.0033 0.2455 0.0852 1.0000 Uiso R . . . . .
H701 H 0.2536 0.9503 0.2353 0.0850 1.0000 Uiso R . . . . .
H703 H 0.1373 0.9464 0.2223 0.0852 1.0000 Uiso R . . . . .
H721 H 0.1930 0.8537 0.5046 0.0358 1.0000 Uiso R . . . . .
H731 H 0.2494 0.8609 0.6155 0.0426 1.0000 Uiso R . . . . .
H741 H 0.3745 0.8026 0.6710 0.0398 1.0000 Uiso R . . . . .
H751 H 0.4411 0.7426 0.6127 0.0432 1.0000 Uiso R . . . . .
H761 H 0.3751 0.7374 0.5019 0.0343 1.0000 Uiso R . . . . .
H781 H 0.2541 0.8279 0.1515 0.0340 1.0000 Uiso R . . . . .
H791 H 0.1834 0.8281 0.0421 0.0378 1.0000 Uiso R . . . . .
H801 H 0.0503 0.7739 -0.0011 0.0341 1.0000 Uiso R . . . . .
H811 H -0.0113 0.7216 0.0683 0.0424 1.0000 Uiso R . . . . .
H821 H 0.0670 0.7225 0.1768 0.0362 1.0000 Uiso R . . . . .
H831 H 0.3422 0.5124 0.0643 0.0629 1.0000 Uiso R . . . . .
H841 H 0.4836 0.4741 0.0568 0.0622 1.0000 Uiso R . . . . .
H862 H 0.5073 0.3614 -0.0379 0.1290 1.0000 Uiso R . . . . .
H861 H 0.5680 0.4080 0.0078 0.1291 1.0000 Uiso R . . . . .
H863 H 0.5383 0.3543 0.0374 0.1292 1.0000 Uiso R . . . . .
H871 H 0.3367 0.3505 -0.0483 0.0590 1.0000 Uiso R . . . . .
H881 H 0.1951 0.3893 -0.0427 0.0643 1.0000 Uiso R . . . . .
H891 H 0.1976 0.4714 0.0129 0.0619 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.236(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . Ti2 . 3.6318(7) yes
Ti1 . Ti4 . 3.0142(6) yes
Ti1 . Ti5 . 2.7075(7) yes
Ti1 . O3 . 1.9568(19) yes
Ti1 . O11 . 1.9899(19) yes
Ti1 . O12 . 2.0397(19) yes
Ti1 . O26 . 2.075(2) yes
Ti1 . O64 . 2.069(2) yes
Ti1 . N71 . 2.213(2) yes
Ti2 . Ti3 . 3.4938(7) yes
Ti2 . Ti5 . 3.0165(6) yes
Ti2 . Ti6 . 3.0436(7) yes
Ti2 . O3 . 1.8701(19) yes
Ti2 . O5 . 2.1692(19) yes
Ti2 . O7 . 1.8842(19) yes
Ti2 . O44 . 2.081(2) yes
Ti2 . O53 . 2.077(2) yes
Ti2 . O60 . 1.798(2) yes
Ti3 . Ti4 . 3.0374(6) yes
Ti3 . Ti6 . 3.1017(7) yes
Ti3 . O7 . 1.9202(19) yes
Ti3 . O9 . 2.1253(19) yes
Ti3 . O11 . 1.8562(19) yes
Ti3 . O15 . 2.073(2) yes
Ti3 . O31 . 1.792(2) yes
Ti3 . O35 . 2.078(2) yes
Ti4 . Ti5 . 3.6210(6) yes
Ti4 . Ti6 . 3.5202(7) yes
Ti4 . O9 . 1.870(2) yes
Ti4 . O11 . 2.1460(19) yes
Ti4 . O12 . 1.8760(19) yes
Ti4 . O13 . 2.062(2) yes
Ti4 . O20 . 1.805(2) yes
Ti4 . O24 . 2.098(2) yes
Ti5 . O3 . 2.0460(18) yes
Ti5 . O5 . 1.9950(19) yes
Ti5 . O12 . 1.9479(19) yes
Ti5 . O55 . 2.077(2) yes
Ti5 . O66 . 2.065(2) yes
Ti5 . N77 . 2.212(2) yes
Ti6 . O5 . 1.8397(19) yes
Ti6 . O7 . 2.1007(19) yes
Ti6 . O9 . 1.9442(19) yes
Ti6 . O37 . 2.094(2) yes
Ti6 . O42 . 2.062(2) yes
Ti6 . O49 . 1.804(2) yes
O13 . C14 . 1.260(4) yes
C14 . O15 . 1.256(4) yes
C14 . C16 . 1.533(4) yes
C16 . C17 . 1.525(5) yes
C16 . C18 . 1.537(5) yes
C16 . C19 . 1.533(5) yes
C17 . H171 . 0.974 no
C17 . H173 . 0.970 no
C17 . H172 . 0.970 no
C18 . H181 . 0.976 no
C18 . H183 . 0.976 no
C18 . H182 . 0.969 no
C19 . H191 . 0.973 no
C19 . H193 . 0.970 no
C19 . H192 . 0.966 no
O20 . C21 . 1.421(4) yes
C21 . C22 . 1.513(7) yes
C21 . C23 . 1.483(7) yes
C21 . H211 . 0.989 no
C22 . H222 . 0.977 no
C22 . H221 . 0.973 no
C22 . H223 . 0.979 no
C23 . H232 . 0.966 no
C23 . H231 . 0.979 no
C23 . H233 . 0.972 no
O24 . C25 . 1.260(4) yes
C25 . O26 . 1.257(4) yes
C25 . C27 . 1.533(4) yes
C27 . C28 . 1.537(4) yes
C27 . C29 . 1.519(4) yes
C27 . C30 . 1.532(4) yes
C28 . H282 . 0.962 no
C28 . H281 . 0.956 no
C28 . H283 . 0.963 no
C29 . H292 . 0.962 no
C29 . H291 . 0.971 no
C29 . H293 . 0.966 no
C30 . H302 . 0.949 no
C30 . H301 . 0.957 no
C30 . H303 . 0.959 no
O31 . C32 . 1.415(3) yes
C32 . C33 . 1.519(5) yes
C32 . C34 . 1.521(5) yes
C32 . H321 . 0.987 no
C33 . H332 . 0.974 no
C33 . H331 . 0.974 no
C33 . H333 . 0.976 no
C34 . H342 . 0.966 no
C34 . H341 . 0.972 no
C34 . H343 . 0.958 no
O35 . C36 . 1.258(4) yes
C36 . O37 . 1.259(4) yes
C36 . C38 . 1.532(4) yes
C38 . C39 . 1.530(5) yes
C38 . C40 . 1.527(5) yes
C38 . C41 . 1.522(4) yes
C39 . H392 . 0.960 no
C39 . H391 . 0.954 no
C39 . H393 . 0.963 no
C40 . H402 . 0.974 no
C40 . H401 . 0.963 no
C40 . H403 . 0.972 no
C41 . H412 . 0.968 no
C41 . H411 . 0.961 no
C41 . H413 . 0.954 no
O42 . C43 . 1.262(4) yes
C43 . O44 . 1.257(4) yes
C43 . C45 . 1.534(4) yes
C45 . C46 . 1.516(5) yes
C45 . C47 . 1.530(5) yes
C45 . C48 . 1.530(5) yes
C46 . H462 . 0.967 no
C46 . H461 . 0.980 no
C46 . H463 . 0.990 no
C47 . H472 . 0.983 no
C47 . H471 . 0.978 no
C47 . H473 . 0.975 no
C48 . H482 . 0.979 no
C48 . H481 . 0.992 no
C48 . H483 . 0.988 no
O49 . C50 . 1.426(4) yes
C50 . C51 . 1.502(6) yes
C50 . C52 . 1.494(5) yes
C50 . H501 . 1.001 no
C51 . H512 . 0.973 no
C51 . H511 . 0.974 no
C51 . H513 . 0.973 no
C52 . H522 . 0.967 no
C52 . H521 . 0.964 no
C52 . H523 . 0.969 no
O53 . C54 . 1.256(3) yes
C54 . O55 . 1.264(3) yes
C54 . C56 . 1.535(4) yes
C56 . C57 . 1.537(4) yes
C56 . C58 . 1.521(4) yes
C56 . C59 . 1.532(5) yes
C57 . H572 . 0.969 no
C57 . H571 . 0.970 no
C57 . H573 . 0.968 no
C58 . H582 . 0.958 no
C58 . H581 . 0.957 no
C58 . H583 . 0.957 no
C59 . H592 . 0.969 no
C59 . H591 . 0.966 no
C59 . H593 . 0.964 no
O60 . C61 . 1.421(4) yes
C61 . C62 . 1.529(5) yes
C61 . C63 . 1.490(5) yes
C61 . H611 . 1.010 no
C62 . H621 . 0.967 no
C62 . H622 . 0.965 no
C62 . H623 . 0.973 no
C63 . H631 . 0.969 no
C63 . H632 . 0.982 no
C63 . H633 . 0.984 no
O64 . C65 . 1.265(4) yes
C65 . O66 . 1.262(4) yes
C65 . C67 . 1.527(4) yes
C67 . C68 . 1.519(5) yes
C67 . C69 . 1.532(5) yes
C67 . C70 . 1.531(5) yes
C68 . H681 . 0.980 no
C68 . H682 . 0.989 no
C68 . H683 . 0.983 no
C69 . H692 . 0.971 no
C69 . H691 . 0.983 no
C69 . H693 . 0.979 no
C70 . H702 . 0.975 no
C70 . H701 . 0.982 no
C70 . H703 . 0.990 no
N71 . C72 . 1.346(4) yes
N71 . C76 . 1.339(4) yes
C72 . C73 . 1.385(5) yes
C72 . H721 . 0.939 no
C73 . C74 . 1.378(5) yes
C73 . H731 . 0.942 no
C74 . C75 . 1.382(5) yes
C74 . H741 . 0.939 no
C75 . C76 . 1.391(4) yes
C75 . H751 . 0.945 no
C76 . H761 . 0.930 no
N77 . C78 . 1.339(4) yes
N77 . C82 . 1.337(4) yes
C78 . C79 . 1.389(4) yes
C78 . H781 . 0.926 no
C79 . C80 . 1.363(5) yes
C79 . H791 . 0.931 no
C80 . C81 . 1.387(5) yes
C80 . H801 . 0.936 no
C81 . C82 . 1.387(4) yes
C81 . H811 . 0.942 no
C82 . H821 . 0.936 no
C83 . C84 . 1.392(6) yes
C83 . C89 . 1.375(7) yes
C83 . H831 . 0.935 no
C84 . C85 . 1.374(7) yes
C84 . H841 . 0.938 no
C85 . C86 . 1.508(7) yes
C85 . C87 . 1.388(6) yes
C86 . H862 . 0.971 no
C86 . H861 . 0.970 no
C86 . H863 . 0.967 no
C87 . C88 . 1.372(6) yes
C87 . H871 . 0.943 no
C88 . C89 . 1.378(7) yes
C88 . H881 . 0.950 no
C89 . H891 . 0.935 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti2 . Ti1 . Ti4 . 90.804(16) yes
Ti2 . Ti1 . Ti5 . 54.496(15) yes
Ti4 . Ti1 . Ti5 . 78.320(18) yes
Ti2 . Ti1 . O3 . 17.95(5) yes
Ti4 . Ti1 . O3 . 104.46(6) yes
Ti5 . Ti1 . O3 . 48.84(5) yes
Ti2 . Ti1 . O11 . 78.86(6) yes
Ti4 . Ti1 . O11 . 45.29(5) yes
Ti5 . Ti1 . O11 . 105.94(6) yes
O3 . Ti1 . O11 . 96.76(8) yes
Ti2 . Ti1 . O12 . 84.42(5) yes
Ti4 . Ti1 . O12 . 37.72(5) yes
Ti5 . Ti1 . O12 . 45.83(5) yes
O3 . Ti1 . O12 . 88.62(8) yes
O11 . Ti1 . O12 . 80.30(8) yes
Ti2 . Ti1 . O26 . 168.90(6) yes
Ti4 . Ti1 . O26 . 80.77(6) yes
Ti5 . Ti1 . O26 . 129.57(6) yes
O3 . Ti1 . O26 . 173.16(8) yes
O11 . Ti1 . O26 . 90.06(8) yes
Ti2 . Ti1 . O64 . 111.83(6) yes
Ti4 . Ti1 . O64 . 132.92(6) yes
Ti5 . Ti1 . O64 . 82.47(6) yes
O3 . Ti1 . O64 . 93.90(8) yes
O11 . Ti1 . O64 . 169.20(8) yes
Ti2 . Ti1 . N71 . 95.20(7) yes
Ti4 . Ti1 . N71 . 134.28(6) yes
Ti5 . Ti1 . N71 . 139.23(7) yes
O3 . Ti1 . N71 . 93.49(8) yes
O11 . Ti1 . N71 . 91.65(8) yes
O12 . Ti1 . O26 . 93.11(8) yes
O12 . Ti1 . O64 . 101.75(8) yes
O26 . Ti1 . O64 . 79.27(8) yes
O12 . Ti1 . N71 . 171.88(8) yes
O26 . Ti1 . N71 . 85.71(9) yes
O64 . Ti1 . N71 . 85.94(8) yes
Ti1 . Ti2 . Ti3 . 60.166(13) yes
Ti1 . Ti2 . Ti5 . 46.943(13) yes
Ti3 . Ti2 . Ti5 . 89.007(16) yes
Ti1 . Ti2 . Ti6 . 86.754(16) yes
Ti3 . Ti2 . Ti6 . 56.140(14) yes
Ti5 . Ti2 . Ti6 . 71.975(17) yes
Ti1 . Ti2 . O3 . 18.81(6) yes
Ti3 . Ti2 . O3 . 78.89(6) yes
Ti5 . Ti2 . O3 . 41.80(6) yes
Ti6 . Ti2 . O3 . 99.62(6) yes
Ti1 . Ti2 . O5 . 77.51(5) yes
Ti3 . Ti2 . O5 . 82.36(5) yes
Ti5 . Ti2 . O5 . 41.35(5) yes
Ti6 . Ti2 . O5 . 36.72(5) yes
O3 . Ti2 . O5 . 80.55(8) yes
Ti1 . Ti2 . O7 . 81.97(6) yes
Ti3 . Ti2 . O7 . 23.55(6) yes
Ti5 . Ti2 . O7 . 99.49(6) yes
Ti6 . Ti2 . O7 . 42.91(6) yes
O3 . Ti2 . O7 . 100.74(8) yes
Ti1 . Ti2 . O44 . 164.28(6) yes
Ti3 . Ti2 . O44 . 112.15(6) yes
Ti5 . Ti2 . O44 . 123.17(6) yes
Ti6 . Ti2 . O44 . 77.87(6) yes
O3 . Ti2 . O44 . 163.06(9) yes
Ti1 . Ti2 . O53 . 107.92(6) yes
Ti3 . Ti2 . O53 . 166.35(6) yes
Ti5 . Ti2 . O53 . 77.48(6) yes
Ti6 . Ti2 . O53 . 119.82(6) yes
O3 . Ti2 . O53 . 89.56(8) yes
Ti1 . Ti2 . O60 . 103.60(7) yes
Ti3 . Ti2 . O60 . 97.17(7) yes
Ti5 . Ti2 . O60 . 140.24(7) yes
Ti6 . Ti2 . O60 . 141.92(7) yes
O3 . Ti2 . O60 . 100.88(9) yes
O5 . Ti2 . O7 . 77.40(8) yes
O5 . Ti2 . O44 . 88.07(8) yes
O7 . Ti2 . O44 . 88.85(8) yes
O5 . Ti2 . O53 . 88.63(7) yes
O7 . Ti2 . O53 . 160.91(8) yes
O44 . Ti2 . O53 . 77.59(8) yes
O5 . Ti2 . O60 . 178.39(9) yes
O7 . Ti2 . O60 . 101.55(9) yes
O44 . Ti2 . O60 . 90.69(9) yes
O53 . Ti2 . O60 . 92.10(9) yes
Ti2 . Ti3 . Ti4 . 93.107(17) yes
Ti2 . Ti3 . Ti6 . 54.572(14) yes
Ti4 . Ti3 . Ti6 . 69.967(16) yes
Ti2 . Ti3 . O7 . 23.08(6) yes
Ti4 . Ti3 . O7 . 100.85(6) yes
Ti6 . Ti3 . O7 . 41.69(6) yes
Ti2 . Ti3 . O9 . 84.26(5) yes
Ti4 . Ti3 . O9 . 37.47(5) yes
Ti6 . Ti3 . O9 . 38.22(5) yes
O7 . Ti3 . O9 . 78.58(8) yes
Ti2 . Ti3 . O11 . 84.27(6) yes
Ti4 . Ti3 . O11 . 44.33(6) yes
Ti6 . Ti3 . O11 . 99.64(6) yes
O7 . Ti3 . O11 . 105.04(8) yes
O9 . Ti3 . O11 . 79.48(8) yes
Ti2 . Ti3 . O15 . 171.17(6) yes
Ti4 . Ti3 . O15 . 78.99(6) yes
Ti6 . Ti3 . O15 . 124.78(6) yes
O7 . Ti3 . O15 . 162.38(8) yes
O9 . Ti3 . O15 . 91.66(8) yes
Ti2 . Ti3 . O31 . 91.68(7) yes
Ti4 . Ti3 . O31 . 146.36(7) yes
Ti6 . Ti3 . O31 . 136.65(7) yes
O7 . Ti3 . O31 . 96.46(9) yes
O9 . Ti3 . O31 . 174.86(8) yes
Ti2 . Ti3 . O35 . 110.52(6) yes
Ti4 . Ti3 . O35 . 117.37(6) yes
Ti6 . Ti3 . O35 . 78.50(6) yes
O7 . Ti3 . O35 . 87.76(8) yes
O9 . Ti3 . O35 . 86.74(8) yes
O11 . Ti3 . O15 . 87.29(8) yes
O11 . Ti3 . O31 . 103.29(9) yes
O15 . Ti3 . O31 . 92.79(9) yes
O11 . Ti3 . O35 . 158.76(8) yes
O15 . Ti3 . O35 . 76.96(8) yes
O31 . Ti3 . O35 . 91.76(9) yes
Ti3 . Ti4 . Ti1 . 72.390(16) yes
Ti3 . Ti4 . Ti5 . 86.359(16) yes
Ti1 . Ti4 . Ti5 . 47.074(13) yes
Ti3 . Ti4 . Ti6 . 55.874(14) yes
Ti1 . Ti4 . Ti6 . 89.257(16) yes
Ti5 . Ti4 . Ti6 . 59.804(13) yes
Ti3 . Ti4 . O9 . 43.75(6) yes
Ti1 . Ti4 . O9 . 100.50(6) yes
Ti5 . Ti4 . O9 . 81.53(6) yes
Ti6 . Ti4 . O9 . 23.11(6) yes
Ti3 . Ti4 . O11 . 37.19(5) yes
Ti1 . Ti4 . O11 . 41.22(5) yes
Ti5 . Ti4 . O11 . 77.11(5) yes
Ti6 . Ti4 . O11 . 82.38(5) yes
O9 . Ti4 . O11 . 78.64(8) yes
Ti3 . Ti4 . O12 . 99.55(6) yes
Ti1 . Ti4 . O12 . 41.70(6) yes
Ti5 . Ti4 . O12 . 19.12(6) yes
Ti6 . Ti4 . O12 . 78.83(6) yes
O9 . Ti4 . O12 . 100.63(9) yes
Ti3 . Ti4 . O13 . 78.29(6) yes
Ti1 . Ti4 . O13 . 120.68(6) yes
Ti5 . Ti4 . O13 . 163.41(6) yes
Ti6 . Ti4 . O13 . 114.55(6) yes
O9 . Ti4 . O13 . 91.49(8) yes
Ti3 . Ti4 . O20 . 142.88(7) yes
Ti1 . Ti4 . O20 . 140.72(7) yes
Ti5 . Ti4 . O20 . 106.02(7) yes
Ti6 . Ti4 . O20 . 99.84(7) yes
O9 . Ti4 . O20 . 102.48(9) yes
Ti3 . Ti4 . O24 . 121.90(6) yes
Ti1 . Ti4 . O24 . 77.12(6) yes
Ti5 . Ti4 . O24 . 106.91(6) yes
Ti6 . Ti4 . O24 . 165.78(6) yes
O9 . Ti4 . O24 . 163.99(8) yes
O11 . Ti4 . O12 . 80.19(8) yes
O11 . Ti4 . O13 . 86.80(8) yes
O12 . Ti4 . O13 . 160.03(9) yes
O11 . Ti4 . O20 . 176.77(9) yes
O12 . Ti4 . O20 . 102.49(9) yes
O13 . Ti4 . O20 . 90.15(9) yes
O11 . Ti4 . O24 . 89.83(7) yes
O12 . Ti4 . O24 . 88.15(8) yes
O13 . Ti4 . O24 . 76.65(8) yes
O20 . Ti4 . O24 . 88.47(9) yes
Ti2 . Ti5 . Ti1 . 78.561(18) yes
Ti2 . Ti5 . Ti4 . 90.976(16) yes
Ti1 . Ti5 . Ti4 . 54.606(15) yes
Ti2 . Ti5 . O3 . 37.54(5) yes
Ti1 . Ti5 . O3 . 46.06(5) yes
Ti4 . Ti5 . O3 . 84.43(5) yes
Ti2 . Ti5 . O5 . 45.91(5) yes
Ti1 . Ti5 . O5 . 107.11(6) yes
Ti4 . Ti5 . O5 . 79.51(6) yes
O3 . Ti5 . O5 . 80.86(8) yes
Ti2 . Ti5 . O12 . 104.88(6) yes
Ti1 . Ti5 . O12 . 48.68(5) yes
Ti4 . Ti5 . O12 . 18.39(6) yes
O3 . Ti5 . O12 . 88.68(7) yes
O5 . Ti5 . O12 . 97.85(8) yes
Ti2 . Ti5 . O55 . 80.57(6) yes
Ti1 . Ti5 . O55 . 129.62(6) yes
Ti4 . Ti5 . O55 . 168.78(6) yes
O3 . Ti5 . O55 . 93.11(8) yes
O5 . Ti5 . O55 . 89.29(8) yes
Ti2 . Ti5 . O66 . 133.18(6) yes
Ti1 . Ti5 . O66 . 82.60(6) yes
Ti4 . Ti5 . O66 . 111.87(6) yes
O3 . Ti5 . O66 . 102.35(8) yes
O5 . Ti5 . O66 . 168.30(8) yes
Ti2 . Ti5 . N77 . 135.88(7) yes
Ti1 . Ti5 . N77 . 136.42(6) yes
Ti4 . Ti5 . N77 . 92.79(6) yes
O3 . Ti5 . N77 . 172.52(9) yes
O5 . Ti5 . N77 . 91.81(8) yes
O12 . Ti5 . O55 . 172.83(8) yes
O12 . Ti5 . O66 . 93.50(8) yes
O55 . Ti5 . O66 . 79.34(8) yes
O12 . Ti5 . N77 . 90.84(8) yes
O55 . Ti5 . N77 . 88.27(8) yes
O66 . Ti5 . N77 . 85.13(9) yes
Ti3 . Ti6 . Ti2 . 69.288(16) yes
Ti3 . Ti6 . Ti4 . 54.158(13) yes
Ti2 . Ti6 . Ti4 . 92.480(17) yes
Ti3 . Ti6 . O5 . 99.53(6) yes
Ti2 . Ti6 . O5 . 44.82(6) yes
Ti4 . Ti6 . O5 . 84.18(6) yes
Ti3 . Ti6 . O7 . 37.44(5) yes
Ti2 . Ti6 . O7 . 37.64(5) yes
Ti4 . Ti6 . O7 . 83.42(5) yes
O5 . Ti6 . O7 . 80.13(8) yes
Ti3 . Ti6 . O9 . 42.56(6) yes
Ti2 . Ti6 . O9 . 100.68(6) yes
Ti4 . Ti6 . O9 . 22.17(6) yes
O5 . Ti6 . O9 . 104.54(8) yes
O7 . Ti6 . O9 . 78.67(8) yes
Ti3 . Ti6 . O37 . 77.34(6) yes
Ti2 . Ti6 . O37 . 118.01(6) yes
Ti4 . Ti6 . O37 . 108.22(6) yes
O5 . Ti6 . O37 . 160.60(9) yes
O7 . Ti6 . O37 . 86.41(8) yes
Ti3 . Ti6 . O42 . 123.29(6) yes
Ti2 . Ti6 . O42 . 79.31(6) yes
Ti4 . Ti6 . O42 . 171.57(6) yes
O5 . Ti6 . O42 . 88.58(8) yes
O7 . Ti6 . O42 . 91.10(8) yes
Ti3 . Ti6 . O49 . 136.34(7) yes
Ti2 . Ti6 . O49 . 147.94(7) yes
Ti4 . Ti6 . O49 . 92.45(7) yes
O5 . Ti6 . O49 . 104.37(9) yes
O7 . Ti6 . O49 . 173.60(9) yes
O9 . Ti6 . O37 . 86.24(8) yes
O9 . Ti6 . O42 . 161.51(9) yes
O37 . Ti6 . O42 . 77.71(8) yes
O9 . Ti6 . O49 . 95.67(9) yes
O37 . Ti6 . O49 . 90.26(9) yes
O42 . Ti6 . O49 . 93.54(9) yes
Ti5 . O3 . Ti1 . 85.10(7) yes
Ti5 . O3 . Ti2 . 100.66(8) yes
Ti1 . O3 . Ti2 . 143.25(11) yes
Ti2 . O5 . Ti5 . 92.74(8) yes
Ti2 . O5 . Ti6 . 98.46(8) yes
Ti5 . O5 . Ti6 . 136.41(10) yes
Ti6 . O7 . Ti3 . 100.86(8) yes
Ti6 . O7 . Ti2 . 99.46(8) yes
Ti3 . O7 . Ti2 . 133.37(11) yes
Ti3 . O9 . Ti6 . 99.22(8) yes
Ti3 . O9 . Ti4 . 98.78(8) yes
Ti6 . O9 . Ti4 . 134.72(11) yes
Ti4 . O11 . Ti1 . 93.49(8) yes
Ti4 . O11 . Ti3 . 98.48(8) yes
Ti1 . O11 . Ti3 . 136.59(10) yes
Ti1 . O12 . Ti5 . 85.49(7) yes
Ti1 . O12 . Ti4 . 100.58(8) yes
Ti5 . O12 . Ti4 . 142.50(11) yes
Ti4 . O13 . C14 . 129.61(18) yes
O13 . C14 . O15 . 124.3(3) yes
O13 . C14 . C16 . 117.4(3) yes
O15 . C14 . C16 . 118.3(3) yes
Ti3 . O15 . C14 . 128.40(18) yes
C14 . C16 . C17 . 105.5(3) yes
C14 . C16 . C18 . 109.9(3) yes
C17 . C16 . C18 . 110.1(3) yes
C14 . C16 . C19 . 110.5(3) yes
C17 . C16 . C19 . 111.2(3) yes
C18 . C16 . C19 . 109.6(3) yes
C16 . C17 . H171 . 108.6 no
C16 . C17 . H173 . 112.0 no
H171 . C17 . H173 . 108.0 no
C16 . C17 . H172 . 110.7 no
H171 . C17 . H172 . 107.3 no
H173 . C17 . H172 . 110.1 no
C16 . C18 . H181 . 109.8 no
C16 . C18 . H183 . 110.4 no
H181 . C18 . H183 . 110.1 no
C16 . C18 . H182 . 108.9 no
H181 . C18 . H182 . 108.1 no
H183 . C18 . H182 . 109.4 no
C16 . C19 . H191 . 108.9 no
C16 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 109.7 no
C16 . C19 . H192 . 108.9 no
H191 . C19 . H192 . 108.7 no
H193 . C19 . H192 . 110.7 no
Ti4 . O20 . C21 . 136.1(2) yes
O20 . C21 . C22 . 109.9(4) yes
O20 . C21 . C23 . 108.8(4) yes
C22 . C21 . C23 . 113.1(4) yes
O20 . C21 . H211 . 108.2 no
C22 . C21 . H211 . 108.6 no
C23 . C21 . H211 . 108.1 no
C21 . C22 . H222 . 110.5 no
C21 . C22 . H221 . 109.6 no
H222 . C22 . H221 . 108.4 no
C21 . C22 . H223 . 110.6 no
H222 . C22 . H223 . 108.7 no
H221 . C22 . H223 . 108.9 no
C21 . C23 . H232 . 109.5 no
C21 . C23 . H231 . 108.8 no
H232 . C23 . H231 . 109.7 no
C21 . C23 . H233 . 109.4 no
H232 . C23 . H233 . 110.3 no
H231 . C23 . H233 . 109.2 no
Ti4 . O24 . C25 . 130.62(18) yes
O24 . C25 . O26 . 124.0(3) yes
O24 . C25 . C27 . 117.4(2) yes
O26 . C25 . C27 . 118.6(3) yes
Ti1 . O26 . C25 . 126.43(18) yes
C25 . C27 . C28 . 106.5(2) yes
C25 . C27 . C29 . 110.8(2) yes
C28 . C27 . C29 . 109.8(3) yes
C25 . C27 . C30 . 109.2(2) yes
C28 . C27 . C30 . 109.6(3) yes
C29 . C27 . C30 . 110.9(3) yes
C27 . C28 . H282 . 108.7 no
C27 . C28 . H281 . 109.8 no
H282 . C28 . H281 . 107.3 no
C27 . C28 . H283 . 111.6 no
H282 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 110.0 no
C27 . C29 . H292 . 108.9 no
C27 . C29 . H291 . 110.4 no
H292 . C29 . H291 . 108.5 no
C27 . C29 . H293 . 110.9 no
H292 . C29 . H293 . 108.5 no
H291 . C29 . H293 . 109.7 no
C27 . C30 . H302 . 108.1 no
C27 . C30 . H301 . 110.5 no
H302 . C30 . H301 . 108.4 no
C27 . C30 . H303 . 110.7 no
H302 . C30 . H303 . 110.2 no
H301 . C30 . H303 . 108.9 no
Ti3 . O31 . C32 . 149.4(2) yes
O31 . C32 . C33 . 110.1(3) yes
O31 . C32 . C34 . 109.0(3) yes
C33 . C32 . C34 . 112.0(3) yes
O31 . C32 . H321 . 107.4 no
C33 . C32 . H321 . 108.9 no
C34 . C32 . H321 . 109.3 no
C32 . C33 . H332 . 109.0 no
C32 . C33 . H331 . 109.0 no
H332 . C33 . H331 . 109.8 no
C32 . C33 . H333 . 110.0 no
H332 . C33 . H333 . 110.1 no
H331 . C33 . H333 . 108.9 no
C32 . C34 . H342 . 109.4 no
C32 . C34 . H341 . 109.7 no
H342 . C34 . H341 . 109.5 no
C32 . C34 . H343 . 108.7 no
H342 . C34 . H343 . 110.1 no
H341 . C34 . H343 . 109.5 no
Ti3 . O35 . C36 . 129.35(19) yes
O35 . C36 . O37 . 124.6(3) yes
O35 . C36 . C38 . 117.4(3) yes
O37 . C36 . C38 . 117.9(3) yes
Ti6 . O37 . C36 . 130.16(19) yes
C36 . C38 . C39 . 105.6(3) yes
C36 . C38 . C40 . 111.1(3) yes
C39 . C38 . C40 . 109.6(3) yes
C36 . C38 . C41 . 110.1(3) yes
C39 . C38 . C41 . 110.5(3) yes
C40 . C38 . C41 . 109.8(3) yes
C38 . C39 . H392 . 108.9 no
C38 . C39 . H391 . 109.8 no
H392 . C39 . H391 . 109.7 no
C38 . C39 . H393 . 110.2 no
H392 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 109.0 no
C38 . C40 . H402 . 109.6 no
C38 . C40 . H401 . 110.1 no
H402 . C40 . H401 . 110.2 no
C38 . C40 . H403 . 109.1 no
H402 . C40 . H403 . 108.5 no
H401 . C40 . H403 . 109.4 no
C38 . C41 . H412 . 110.2 no
C38 . C41 . H411 . 109.3 no
H412 . C41 . H411 . 110.0 no
C38 . C41 . H413 . 109.1 no
H412 . C41 . H413 . 109.3 no
H411 . C41 . H413 . 108.9 no
Ti6 . O42 . C43 . 128.34(19) yes
O42 . C43 . O44 . 124.5(3) yes
O42 . C43 . C45 . 117.2(3) yes
O44 . C43 . C45 . 118.2(3) yes
Ti2 . O44 . C43 . 129.49(19) yes
C43 . C45 . C46 . 107.4(3) yes
C43 . C45 . C47 . 110.8(3) yes
C46 . C45 . C47 . 110.0(3) yes
C43 . C45 . C48 . 108.7(3) yes
C46 . C45 . C48 . 110.9(4) yes
C47 . C45 . C48 . 109.0(3) yes
C45 . C46 . H462 . 108.1 no
C45 . C46 . H461 . 108.1 no
H462 . C46 . H461 . 108.7 no
C45 . C46 . H463 . 108.4 no
H462 . C46 . H463 . 110.2 no
H461 . C46 . H463 . 113.2 no
C45 . C47 . H472 . 108.9 no
C45 . C47 . H471 . 108.6 no
H472 . C47 . H471 . 110.4 no
C45 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.6 no
H471 . C47 . H473 . 109.8 no
C45 . C48 . H482 . 110.4 no
C45 . C48 . H481 . 109.3 no
H482 . C48 . H481 . 108.4 no
C45 . C48 . H483 . 107.5 no
H482 . C48 . H483 . 110.1 no
H481 . C48 . H483 . 111.1 no
Ti6 . O49 . C50 . 133.5(2) yes
O49 . C50 . C51 . 108.8(3) yes
O49 . C50 . C52 . 108.4(3) yes
C51 . C50 . C52 . 113.5(4) yes
O49 . C50 . H501 . 109.0 no
C51 . C50 . H501 . 108.6 no
C52 . C50 . H501 . 108.5 no
C50 . C51 . H512 . 109.9 no
C50 . C51 . H511 . 106.1 no
H512 . C51 . H511 . 108.8 no
C50 . C51 . H513 . 110.5 no
H512 . C51 . H513 . 110.5 no
H511 . C51 . H513 . 110.9 no
C50 . C52 . H522 . 109.7 no
C50 . C52 . H521 . 108.7 no
H522 . C52 . H521 . 110.0 no
C50 . C52 . H523 . 106.8 no
H522 . C52 . H523 . 110.7 no
H521 . C52 . H523 . 110.9 no
Ti2 . O53 . C54 . 130.55(18) yes
O53 . C54 . O55 . 124.6(2) yes
O53 . C54 . C56 . 117.1(2) yes
O55 . C54 . C56 . 118.3(2) yes
Ti5 . O55 . C54 . 125.79(18) yes
C54 . C56 . C57 . 106.3(2) yes
C54 . C56 . C58 . 110.7(2) yes
C57 . C56 . C58 . 109.8(3) yes
C54 . C56 . C59 . 109.0(3) yes
C57 . C56 . C59 . 110.3(3) yes
C58 . C56 . C59 . 110.6(3) yes
C56 . C57 . H572 . 110.2 no
C56 . C57 . H571 . 109.3 no
H572 . C57 . H571 . 108.1 no
C56 . C57 . H573 . 111.7 no
H572 . C57 . H573 . 108.6 no
H571 . C57 . H573 . 108.9 no
C56 . C58 . H582 . 109.5 no
C56 . C58 . H581 . 110.7 no
H582 . C58 . H581 . 108.8 no
C56 . C58 . H583 . 111.4 no
H582 . C58 . H583 . 107.8 no
H581 . C58 . H583 . 108.7 no
C56 . C59 . H592 . 109.2 no
C56 . C59 . H591 . 110.8 no
H592 . C59 . H591 . 108.5 no
C56 . C59 . H593 . 110.2 no
H592 . C59 . H593 . 109.6 no
H591 . C59 . H593 . 108.5 no
Ti2 . O60 . C61 . 149.6(2) yes
O60 . C61 . C62 . 108.9(3) yes
O60 . C61 . C63 . 110.5(3) yes
C62 . C61 . C63 . 112.4(3) yes
O60 . C61 . H611 . 108.5 no
C62 . C61 . H611 . 109.2 no
C63 . C61 . H611 . 107.2 no
C61 . C62 . H621 . 109.1 no
C61 . C62 . H622 . 107.8 no
H621 . C62 . H622 . 110.7 no
C61 . C62 . H623 . 110.4 no
H621 . C62 . H623 . 109.2 no
H622 . C62 . H623 . 109.6 no
C61 . C63 . H631 . 108.8 no
C61 . C63 . H632 . 107.1 no
H631 . C63 . H632 . 111.0 no
C61 . C63 . H633 . 109.4 no
H631 . C63 . H633 . 109.8 no
H632 . C63 . H633 . 110.6 no
Ti1 . O64 . C65 . 123.63(19) yes
O64 . C65 . O66 . 123.1(3) yes
O64 . C65 . C67 . 118.3(3) yes
O66 . C65 . C67 . 118.6(3) yes
Ti5 . O66 . C65 . 124.32(18) yes
C65 . C67 . C68 . 107.8(3) yes
C65 . C67 . C69 . 108.7(3) yes
C68 . C67 . C69 . 109.9(3) yes
C65 . C67 . C70 . 110.7(3) yes
C68 . C67 . C70 . 110.1(3) yes
C69 . C67 . C70 . 109.7(3) yes
C67 . C68 . H681 . 108.6 no
C67 . C68 . H682 . 108.6 no
H681 . C68 . H682 . 109.7 no
C67 . C68 . H683 . 107.4 no
H681 . C68 . H683 . 109.7 no
H682 . C68 . H683 . 112.7 no
C67 . C69 . H692 . 108.7 no
C67 . C69 . H691 . 109.2 no
H692 . C69 . H691 . 109.1 no
C67 . C69 . H693 . 107.9 no
H692 . C69 . H693 . 110.5 no
H691 . C69 . H693 . 111.4 no
C67 . C70 . H702 . 108.7 no
C67 . C70 . H701 . 107.4 no
H702 . C70 . H701 . 110.4 no
C67 . C70 . H703 . 106.9 no
H702 . C70 . H703 . 110.9 no
H701 . C70 . H703 . 112.3 no
Ti1 . N71 . C72 . 121.5(2) yes
Ti1 . N71 . C76 . 120.8(2) yes
C72 . N71 . C76 . 117.2(3) yes
N71 . C72 . C73 . 123.5(3) yes
N71 . C72 . H721 . 117.5 no
C73 . C72 . H721 . 119.0 no
C72 . C73 . C74 . 118.7(3) yes
C72 . C73 . H731 . 120.8 no
C74 . C73 . H731 . 120.5 no
C73 . C74 . C75 . 118.5(3) yes
C73 . C74 . H741 . 121.9 no
C75 . C74 . H741 . 119.5 no
C74 . C75 . C76 . 119.4(3) yes
C74 . C75 . H751 . 120.3 no
C76 . C75 . H751 . 120.4 no
C75 . C76 . N71 . 122.6(3) yes
C75 . C76 . H761 . 119.7 no
N71 . C76 . H761 . 117.7 no
Ti5 . N77 . C78 . 120.2(2) yes
Ti5 . N77 . C82 . 122.2(2) yes
C78 . N77 . C82 . 117.5(3) yes
N77 . C78 . C79 . 122.9(3) yes
N77 . C78 . H781 . 118.0 no
C79 . C78 . H781 . 119.1 no
C78 . C79 . C80 . 119.4(3) yes
C78 . C79 . H791 . 120.2 no
C80 . C79 . H791 . 120.4 no
C79 . C80 . C81 . 118.5(3) yes
C79 . C80 . H801 . 120.6 no
C81 . C80 . H801 . 120.8 no
C80 . C81 . C82 . 119.0(3) yes
C80 . C81 . H811 . 120.3 no
C82 . C81 . H811 . 120.7 no
C81 . C82 . N77 . 122.8(3) yes
C81 . C82 . H821 . 118.1 no
N77 . C82 . H821 . 119.1 no
C84 . C83 . C89 . 119.4(5) yes
C84 . C83 . H831 . 120.6 no
C89 . C83 . H831 . 120.0 no
C83 . C84 . C85 . 121.5(4) yes
C83 . C84 . H841 . 118.0 no
C85 . C84 . H841 . 120.5 no
C84 . C85 . C86 . 121.4(5) yes
C84 . C85 . C87 . 118.0(4) yes
C86 . C85 . C87 . 120.6(5) yes
C85 . C86 . H862 . 108.8 no
C85 . C86 . H861 . 109.9 no
H862 . C86 . H861 . 110.9 no
C85 . C86 . H863 . 109.7 no
H862 . C86 . H863 . 109.1 no
H861 . C86 . H863 . 108.5 no
C85 . C87 . C88 . 121.0(4) yes
C85 . C87 . H871 . 119.3 no
C88 . C87 . H871 . 119.7 no
C87 . C88 . C89 . 120.5(4) yes
C87 . C88 . H881 . 119.3 no
C89 . C88 . H881 . 120.3 no
C88 . C89 . C83 . 119.6(4) yes
C88 . C89 . H891 . 120.6 no
C83 . C89 . H891 . 119.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C73 . H731 . O49 3_565 155 0.94 2.50 3.377(6) yes
C79 . H791 . O31 3_564 162 0.93 2.40 3.293(6) yes
C82 . H821 . O20 . 161 0.94 2.51 3.410(6) yes


# looking for ARCHIVE-HKL.CIF 

