#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705099
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Bedwell, Elizabeth V.'
'Pryce, Jake A.'
'Redshaw, Carl'
_publ_section_title
;
 INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and
 their use in the ring opening polymerization of cyclic esters.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11978
_journal_page_last               11996
_journal_paper_doi               10.1039/d0dt02130j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C92 H110 I4 N2 O10 Ti4, 7.25(C H2 Cl2)'
_chemical_formula_sum            'C99.25 H124.5 Cl14.5 I4 N2 O10 Ti4'
_chemical_formula_weight         2718.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0731(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2721(4)
_cell_length_b                   9.52188(14)
_cell_length_c                   43.6988(6)
_cell_measurement_reflns_used    40748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.05
_cell_measurement_theta_min      3.07
_cell_volume                     11864.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            103662
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    13.798
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5442
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         21509
_refine_ls_number_restraints     669
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1349P)²+99.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16795
_reflns_number_total             21509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C99.25 H124.50 Cl14.50 I4 N2 O10 Ti4'
_cod_database_code               7705099
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.209
_shelx_estimated_absorpt_t_max   0.659
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.74277(6) 0.6011(2) 0.52536(4) 0.0400(4) Uani 1 1 d . . . . .
Ti2 Ti 0.69168(5) 0.47318(18) 0.57726(4) 0.0354(4) Uani 1 1 d . . . . .
Ti3 Ti 0.79545(5) 0.4885(2) 0.60574(4) 0.0397(4) Uani 1 1 d . . . . .
Ti4 Ti 0.74096(6) 0.5701(2) 0.65967(4) 0.0453(4) Uani 1 1 d . . . . .
I1 I 0.74809(2) 0.86520(8) 0.54679(2) 0.04945(19) Uani 1 1 d . . . . .
I2 I 0.67660(2) 0.20612(7) 0.56871(2) 0.05041(19) Uani 1 1 d . . . . .
I3 I 0.81900(3) 0.22589(9) 0.61096(2) 0.0615(2) Uani 1 1 d . . . . .
I4 I 0.72497(2) 0.83995(8) 0.64258(2) 0.0551(2) Uani 1 1 d . . . . .
O1 O 0.7981(2) 0.6064(8) 0.51432(15) 0.0481(17) Uani 1 1 d . . . . .
O2 O 0.7053(2) 0.6257(7) 0.48625(15) 0.0437(15) Uani 1 1 d . . . . .
O3 O 0.6754(2) 0.5650(7) 0.53661(14) 0.0394(14) Uani 1 1 d . . . . .
O4 O 0.6414(2) 0.5277(6) 0.58954(14) 0.0354(13) Uani 1 1 d . . . . .
O5 O 0.6856(2) 0.5472(9) 0.67033(15) 0.0521(18) Uani 1 1 d . . . . .
O6 O 0.7770(2) 0.5873(8) 0.69887(14) 0.0483(17) Uani 1 1 d . . . . .
O7 O 0.8093(2) 0.5643(8) 0.64819(14) 0.0436(16) Uani 1 1 d . . . . .
O8 O 0.8441(2) 0.5697(7) 0.59462(15) 0.0430(15) Uani 1 1 d . . . . .
O9 O 0.7538(2) 0.5083(7) 0.56641(15) 0.0428(15) Uani 1 1 d . . . . .
O10 O 0.7339(2) 0.4916(8) 0.61699(15) 0.0451(16) Uani 1 1 d . . . . .
C1 C 0.8274(3) 0.5790(13) 0.4948(2) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.8720(4) 0.5221(13) 0.5089(2) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.9012(4) 0.4889(14) 0.4890(3) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.931235 0.450493 0.497927 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8893(4) 0.5084(16) 0.4571(3) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.8449(4) 0.5696(16) 0.4443(3) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.836025 0.586474 0.422304 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8140(4) 0.6056(13) 0.4628(2) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.9197(9) 0.437(3) 0.4361(6) 0.100(7) Uani 0.554(19) 1 d D U P A 1
C8 C 0.9685(10) 0.498(5) 0.4477(9) 0.110(9) Uani 0.554(19) 1 d D U P A 1
H8A H 0.980129 0.475620 0.469938 0.165 Uiso 0.554(19) 1 calc R U P A 1
H8B H 0.989683 0.458439 0.435493 0.165 Uiso 0.554(19) 1 calc R U P A 1
H8C H 0.967247 0.600650 0.445001 0.165 Uiso 0.554(19) 1 calc R U P A 1
C9 C 0.9042(12) 0.475(4) 0.4024(6) 0.105(8) Uani 0.554(19) 1 d D U P A 1
H9A H 0.872660 0.437723 0.393949 0.157 Uiso 0.554(19) 1 calc R U P A 1
H9B H 0.903583 0.577799 0.400196 0.157 Uiso 0.554(19) 1 calc R U P A 1
H9C H 0.926018 0.435587 0.390687 0.157 Uiso 0.554(19) 1 calc R U P A 1
C10 C 0.9183(14) 0.277(4) 0.4370(8) 0.131(10) Uani 0.554(19) 1 d D U P A 1
H10A H 0.928219 0.244336 0.458784 0.196 Uiso 0.554(19) 1 calc R U P A 1
H10B H 0.886258 0.244136 0.428105 0.196 Uiso 0.554(19) 1 calc R U P A 1
H10C H 0.939495 0.238366 0.424641 0.196 Uiso 0.554(19) 1 calc R U P A 1
C7X C 0.9240(10) 0.503(3) 0.4353(6) 0.090(7) Uani 0.446(19) 1 d D U P A 2
C8X C 0.9680(12) 0.424(5) 0.4516(9) 0.101(9) Uani 0.446(19) 1 d D U P A 2
H8D H 0.984686 0.479325 0.469676 0.151 Uiso 0.446(19) 1 calc R U P A 2
H8E H 0.959255 0.332962 0.458844 0.151 Uiso 0.446(19) 1 calc R U P A 2
H8F H 0.988337 0.410617 0.436892 0.151 Uiso 0.446(19) 1 calc R U P A 2
C9X C 0.9009(16) 0.413(5) 0.4084(9) 0.108(10) Uani 0.446(19) 1 d D U P A 2
H9D H 0.872113 0.459344 0.396942 0.161 Uiso 0.446(19) 1 calc R U P A 2
H9E H 0.922159 0.399659 0.394245 0.161 Uiso 0.446(19) 1 calc R U P A 2
H9F H 0.893076 0.322004 0.416196 0.161 Uiso 0.446(19) 1 calc R U P A 2
C10X C 0.9327(13) 0.645(4) 0.4213(9) 0.113(9) Uani 0.446(19) 1 d D U P A 2
H10D H 0.948010 0.708221 0.438235 0.170 Uiso 0.446(19) 1 calc R U P A 2
H10E H 0.952873 0.632239 0.406461 0.170 Uiso 0.446(19) 1 calc R U P A 2
H10F H 0.902654 0.685529 0.410366 0.170 Uiso 0.446(19) 1 calc R U P A 2
C11 C 0.7675(4) 0.6773(14) 0.4471(3) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.759688 0.748204 0.461670 0.070 Uiso 1 1 calc R U . . .
H11B H 0.771478 0.726947 0.427967 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6975(3) 0.5543(12) 0.4588(2) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.7272(4) 0.5750(13) 0.4382(2) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.7190(4) 0.4968(14) 0.4109(2) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.739071 0.509809 0.396840 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6830(4) 0.4002(15) 0.4033(2) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.6544(4) 0.3770(13) 0.4247(2) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.630234 0.308327 0.420200 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6611(3) 0.4536(12) 0.4526(2) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.6779(5) 0.3129(15) 0.3730(3) 0.065(3) Uani 1 1 d . . . . .
C19 C 0.6744(7) 0.4130(19) 0.3448(3) 0.097(6) Uani 1 1 d . . . . .
H19A H 0.703594 0.466910 0.347435 0.145 Uiso 1 1 calc R U . . .
H19B H 0.648065 0.477583 0.343813 0.145 Uiso 1 1 calc R U . . .
H19C H 0.669476 0.358301 0.325368 0.145 Uiso 1 1 calc R U . . .
C20 C 0.6345(6) 0.2196(17) 0.3673(3) 0.084(5) Uani 1 1 d . . . . .
H20A H 0.626107 0.191483 0.345174 0.126 Uiso 1 1 calc R U . . .
H20B H 0.608407 0.271577 0.372546 0.126 Uiso 1 1 calc R U . . .
H20C H 0.641132 0.135766 0.380582 0.126 Uiso 1 1 calc R U . . .
C21 C 0.7198(5) 0.2173(17) 0.3758(4) 0.085(4) Uani 1 1 d . . . . .
H21A H 0.727183 0.174351 0.396756 0.128 Uiso 1 1 calc R U . . .
H21B H 0.746784 0.271995 0.372802 0.128 Uiso 1 1 calc R U . . .
H21C H 0.712606 0.143577 0.359823 0.128 Uiso 1 1 calc R U . . .
C22 C 0.6347(3) 0.4182(11) 0.4774(2) 0.044(2) Uani 1 1 d . . . . .
H22A H 0.656724 0.372435 0.495116 0.053 Uiso 1 1 calc R U . . .
H22B H 0.610204 0.348407 0.468496 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6310(3) 0.6060(11) 0.5193(2) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.6111(3) 0.5403(11) 0.4906(2) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.5667(3) 0.5840(11) 0.4744(2) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.553234 0.540546 0.454838 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5412(3) 0.6883(10) 0.4854(2) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.5626(3) 0.7532(11) 0.5138(2) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.546460 0.826820 0.521613 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6066(3) 0.7133(10) 0.5310(2) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.4909(4) 0.7263(13) 0.4683(2) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.4951(6) 0.841(2) 0.4455(4) 0.111(7) Uani 1 1 d . . . . .
H30A H 0.520088 0.905524 0.455320 0.167 Uiso 1 1 calc R U . . .
H30B H 0.465299 0.891666 0.439669 0.167 Uiso 1 1 calc R U . . .
H30C H 0.502513 0.799196 0.426718 0.167 Uiso 1 1 calc R U . . .
C31 C 0.4613(5) 0.7755(19) 0.4907(3) 0.084(5) Uani 1 1 d . . . . .
H31A H 0.456396 0.697182 0.504121 0.127 Uiso 1 1 calc R U . . .
H31B H 0.430894 0.808903 0.478539 0.127 Uiso 1 1 calc R U . . .
H31C H 0.477468 0.852087 0.503737 0.127 Uiso 1 1 calc R U . . .
C32 C 0.4651(4) 0.5984(16) 0.4510(3) 0.076(4) Uani 1 1 d . . . . .
H32A H 0.479025 0.573673 0.433308 0.114 Uiso 1 1 calc R U . . .
H32B H 0.431893 0.621284 0.443130 0.114 Uiso 1 1 calc R U . . .
H32C H 0.468025 0.518649 0.465493 0.114 Uiso 1 1 calc R U . . .
C33 C 0.6250(3) 0.7900(11) 0.5619(2) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.659021 0.771863 0.569025 0.052 Uiso 1 1 calc R U . . .
H33B H 0.620628 0.892234 0.558305 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6108(3) 0.6112(11) 0.6009(2) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.6011(3) 0.7465(10) 0.5872(2) 0.0359(19) Uani 1 1 d . . . . .
C36 C 0.5714(4) 0.8308(13) 0.5990(2) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.565439 0.922796 0.590679 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5491(4) 0.7882(12) 0.6231(2) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.5608(4) 0.6535(12) 0.6358(2) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.547531 0.622140 0.652511 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5908(3) 0.5659(10) 0.6247(2) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.5148(4) 0.8863(13) 0.6341(3) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.5368(5) 1.0348(15) 0.6417(3) 0.072(4) Uani 1 1 d . . . . .
H41A H 0.565816 1.026886 0.658036 0.109 Uiso 1 1 calc R U . . .
H41B H 0.514590 1.095407 0.649277 0.109 Uiso 1 1 calc R U . . .
H41C H 0.543805 1.075645 0.622732 0.109 Uiso 1 1 calc R U . . .
C42 C 0.5002(5) 0.8287(16) 0.6630(3) 0.075(4) Uani 1 1 d . . . . .
H42A H 0.486046 0.735694 0.658229 0.112 Uiso 1 1 calc R U . . .
H42B H 0.477291 0.892317 0.668895 0.112 Uiso 1 1 calc R U . . .
H42C H 0.527795 0.821195 0.680428 0.112 Uiso 1 1 calc R U . . .
C43 C 0.4709(4) 0.8972(16) 0.6069(3) 0.068(3) Uani 1 1 d . . . . .
H43A H 0.479636 0.937966 0.588442 0.101 Uiso 1 1 calc R U . . .
H43B H 0.447517 0.957196 0.613314 0.101 Uiso 1 1 calc R U . . .
H43C H 0.457685 0.803318 0.601705 0.101 Uiso 1 1 calc R U . . .
C44 C 0.6027(3) 0.4206(11) 0.6392(2) 0.043(2) Uani 1 1 d . . . . .
H44A H 0.575033 0.358471 0.632736 0.051 Uiso 1 1 calc R U . . .
H44B H 0.628646 0.379565 0.631007 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6581(4) 0.4956(14) 0.6892(2) 0.053(3) Uani 1 1 d . . . . .
C46 C 0.6167(3) 0.4263(12) 0.6744(2) 0.044(2) Uani 1 1 d . . . . .
C47 C 0.5893(4) 0.3718(13) 0.6934(3) 0.053(3) Uani 1 1 d . . . . .
H47 H 0.561221 0.324414 0.683720 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6005(4) 0.3823(15) 0.7255(3) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.6415(4) 0.4550(15) 0.7392(2) 0.062(3) Uani 1 1 d . . . . .
H49 H 0.649301 0.465929 0.761388 0.075 Uiso 1 1 calc R U . . .
C50 C 0.6716(4) 0.5125(14) 0.7218(2) 0.054(3) Uani 1 1 d . . . . .
C51 C 0.5683(5) 0.3268(19) 0.7458(3) 0.095(4) Uani 1 1 d D U . . .
C52 C 0.5500(14) 0.454(3) 0.7617(8) 0.121(8) Uani 0.511(18) 1 d D U P B 1
H52A H 0.533047 0.518153 0.745456 0.181 Uiso 0.511(18) 1 calc R U P B 1
H52B H 0.528825 0.421038 0.774578 0.181 Uiso 0.511(18) 1 calc R U P B 1
H52C H 0.576555 0.503696 0.774968 0.181 Uiso 0.511(18) 1 calc R U P B 1
C53 C 0.5934(12) 0.235(4) 0.7711(7) 0.119(9) Uani 0.511(18) 1 d D U P B 1
H53A H 0.571544 0.201347 0.783553 0.178 Uiso 0.511(18) 1 calc R U P B 1
H53B H 0.606320 0.154074 0.761986 0.178 Uiso 0.511(18) 1 calc R U P B 1
H53C H 0.618914 0.287138 0.784702 0.178 Uiso 0.511(18) 1 calc R U P B 1
C54 C 0.5226(10) 0.259(5) 0.7272(7) 0.121(9) Uani 0.511(18) 1 d D U P B 1
H54A H 0.507037 0.323790 0.710568 0.182 Uiso 0.511(18) 1 calc R U P B 1
H54B H 0.529935 0.171259 0.717684 0.182 Uiso 0.511(18) 1 calc R U P B 1
H54C H 0.501791 0.240023 0.741337 0.182 Uiso 0.511(18) 1 calc R U P B 1
C52X C 0.5650(16) 0.166(3) 0.7393(9) 0.121(8) Uani 0.489(18) 1 d D U P B 2
H52D H 0.555316 0.149783 0.716662 0.181 Uiso 0.489(18) 1 calc R U P B 2
H52E H 0.595694 0.122903 0.747534 0.181 Uiso 0.489(18) 1 calc R U P B 2
H52F H 0.541875 0.124799 0.749763 0.181 Uiso 0.489(18) 1 calc R U P B 2
C53X C 0.5828(13) 0.351(4) 0.7798(5) 0.114(9) Uani 0.489(18) 1 d D U P B 2
H53D H 0.559439 0.310900 0.790123 0.171 Uiso 0.489(18) 1 calc R U P B 2
H53E H 0.613281 0.306502 0.787984 0.171 Uiso 0.489(18) 1 calc R U P B 2
H53F H 0.585399 0.452365 0.783855 0.171 Uiso 0.489(18) 1 calc R U P B 2
C54X C 0.5173(8) 0.375(5) 0.7330(7) 0.110(8) Uani 0.489(18) 1 d D U P B 2
H54D H 0.508310 0.358289 0.710321 0.165 Uiso 0.489(18) 1 calc R U P B 2
H54E H 0.496380 0.322961 0.743461 0.165 Uiso 0.489(18) 1 calc R U P B 2
H54F H 0.514811 0.476039 0.737091 0.165 Uiso 0.489(18) 1 calc R U P B 2
C55 C 0.7140(4) 0.6028(16) 0.7386(3) 0.066(4) Uani 1 1 d . . . . .
H55A H 0.718865 0.681206 0.724846 0.079 Uiso 1 1 calc R U . . .
H55B H 0.707704 0.642947 0.758164 0.079 Uiso 1 1 calc R U . . .
C56 C 0.7885(3) 0.5140(12) 0.7260(2) 0.046(2) Uani 1 1 d . . . . .
C57 C 0.7584(4) 0.5096(13) 0.7466(2) 0.053(3) Uani 1 1 d . . . . .
C58 C 0.7708(4) 0.4331(15) 0.7738(3) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.751265 0.436706 0.788375 0.073 Uiso 1 1 calc R U . . .
C59 C 0.8112(5) 0.3502(15) 0.7808(3) 0.067(3) Uani 1 1 d . . . . .
C60 C 0.8390(4) 0.3473(14) 0.7582(3) 0.060(3) Uani 1 1 d . . . . .
H60 H 0.865995 0.288708 0.761879 0.072 Uiso 1 1 calc R U . . .
C61 C 0.8286(4) 0.4265(13) 0.7309(2) 0.054(3) Uani 1 1 d . . . . .
C62 C 0.8239(6) 0.2691(19) 0.8112(3) 0.083(5) Uani 1 1 d . . . . .
C63 C 0.8247(6) 0.3656(19) 0.8389(3) 0.090(5) Uani 1 1 d . . . . .
H63A H 0.832282 0.311103 0.858405 0.135 Uiso 1 1 calc R U . . .
H63B H 0.793904 0.409690 0.836696 0.135 Uiso 1 1 calc R U . . .
H63C H 0.848552 0.438509 0.839476 0.135 Uiso 1 1 calc R U . . .
C64 C 0.8685(7) 0.183(2) 0.8146(4) 0.111(7) Uani 1 1 d . . . . .
H64A H 0.895178 0.246763 0.815633 0.167 Uiso 1 1 calc R U . . .
H64B H 0.865602 0.120811 0.796471 0.167 Uiso 1 1 calc R U . . .
H64C H 0.873438 0.127494 0.833892 0.167 Uiso 1 1 calc R U . . .
C65 C 0.7835(7) 0.156(2) 0.8108(4) 0.108(6) Uani 1 1 d . . . . .
H65A H 0.780878 0.094831 0.792477 0.162 Uiso 1 1 calc R U . . .
H65B H 0.753622 0.204932 0.809545 0.162 Uiso 1 1 calc R U . . .
H65C H 0.791164 0.100031 0.830019 0.162 Uiso 1 1 calc R U . . .
C66 C 0.8552(4) 0.4126(13) 0.7050(2) 0.053(3) Uani 1 1 d . . . . .
H66A H 0.881914 0.348381 0.712599 0.063 Uiso 1 1 calc R U . . .
H66B H 0.834107 0.366146 0.686911 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8514(3) 0.6181(14) 0.6659(2) 0.054(3) Uani 1 1 d . . . . .
C68 C 0.8739(3) 0.5427(13) 0.6932(2) 0.050(3) Uani 1 1 d . . . . .
C69 C 0.9172(4) 0.5932(13) 0.7097(3) 0.054(3) Uani 1 1 d . . . . .
H69 H 0.932531 0.545779 0.728288 0.065 Uiso 1 1 calc R U . . .
C70 C 0.9390(4) 0.7093(16) 0.7001(3) 0.068(3) Uani 1 1 d . . . . .
C71 C 0.9141(4) 0.7796(14) 0.6734(3) 0.059(3) Uani 1 1 d . . . . .
H71 H 0.927503 0.861809 0.666855 0.071 Uiso 1 1 calc R U . . .
C72 C 0.8710(4) 0.7358(12) 0.6562(2) 0.048(2) Uani 1 1 d . . . . .
C73 C 0.9872(6) 0.755(2) 0.7181(4) 0.097(6) Uani 1 1 d . . . . .
C74 C 1.0031(6) 0.893(2) 0.7058(4) 0.121(8) Uani 1 1 d . . . . .
H74A H 1.007988 0.877946 0.684542 0.182 Uiso 1 1 calc R U . . .
H74B H 1.032591 0.923241 0.719671 0.182 Uiso 1 1 calc R U . . .
H74C H 0.979061 0.964581 0.705230 0.182 Uiso 1 1 calc R U . . .
C75 C 1.0206(6) 0.641(3) 0.7168(6) 0.143(10) Uani 1 1 d . . . . .
H75A H 1.010202 0.555166 0.725670 0.214 Uiso 1 1 calc R U . . .
H75B H 1.051717 0.667467 0.729031 0.214 Uiso 1 1 calc R U . . .
H75C H 1.021975 0.624041 0.694944 0.214 Uiso 1 1 calc R U . . .
C76 C 0.9863(7) 0.776(2) 0.7531(4) 0.122(8) Uani 1 1 d . . . . .
H76A H 0.962746 0.846589 0.754782 0.183 Uiso 1 1 calc R U . . .
H76B H 1.017265 0.807411 0.764713 0.183 Uiso 1 1 calc R U . . .
H76C H 0.978485 0.686700 0.761846 0.183 Uiso 1 1 calc R U . . .
C77 C 0.8472(4) 0.8210(13) 0.6270(2) 0.051(3) Uani 1 1 d . . . . .
H77A H 0.814351 0.789446 0.619701 0.061 Uiso 1 1 calc R U . . .
H77B H 0.846864 0.921597 0.632659 0.061 Uiso 1 1 calc R U . . .
C78 C 0.8699(3) 0.6742(10) 0.5849(2) 0.041(2) Uani 1 1 d . . . . .
C79 C 0.8726(4) 0.8034(13) 0.6009(2) 0.050(3) Uani 1 1 d . . . . .
C80 C 0.8982(4) 0.9083(14) 0.5907(3) 0.064(3) Uani 1 1 d . . . . .
H80 H 0.900784 0.996065 0.601335 0.077 Uiso 1 1 calc R U . . .
C81 C 0.9201(6) 0.8933(15) 0.5662(4) 0.084(5) Uani 1 1 d . . . . .
C82 C 0.9164(4) 0.7581(15) 0.5517(3) 0.065(3) Uani 1 1 d . . . . .
H82 H 0.931925 0.742315 0.535162 0.079 Uiso 1 1 calc R U . . .
C83 C 0.8912(3) 0.6494(11) 0.5607(2) 0.046(2) Uani 1 1 d . . . . .
C84 C 0.9310(10) 1.020(3) 0.5463(6) 0.091(6) Uani 0.505(17) 1 d D U P C 1
C85 C 0.9526(16) 1.123(4) 0.5728(8) 0.102(8) Uani 0.505(17) 1 d D U P C 1
H85A H 0.930253 1.141010 0.585938 0.153 Uiso 0.505(17) 1 calc R U P C 1
H85B H 0.981409 1.082644 0.585611 0.153 Uiso 0.505(17) 1 calc R U P C 1
H85C H 0.960093 1.211934 0.563566 0.153 Uiso 0.505(17) 1 calc R U P C 1
C86 C 0.9620(13) 0.989(4) 0.5257(8) 0.105(8) Uani 0.505(17) 1 d D U P C 1
H86A H 0.946462 0.922768 0.509374 0.157 Uiso 0.505(17) 1 calc R U P C 1
H86B H 0.969579 1.075308 0.515853 0.157 Uiso 0.505(17) 1 calc R U P C 1
H86C H 0.990896 0.946018 0.537899 0.157 Uiso 0.505(17) 1 calc R U P C 1
C87 C 0.8888(12) 1.107(4) 0.5281(9) 0.116(9) Uani 0.505(17) 1 d D U P C 1
H87A H 0.867788 1.128594 0.542061 0.174 Uiso 0.505(17) 1 calc R U P C 1
H87B H 0.900188 1.194683 0.520762 0.174 Uiso 0.505(17) 1 calc R U P C 1
H87C H 0.871781 1.052702 0.510094 0.174 Uiso 0.505(17) 1 calc R U P C 1
C84X C 0.9628(10) 1.000(3) 0.5646(7) 0.093(6) Uani 0.495(17) 1 d D U P C 2
C85X C 0.9384(16) 1.144(3) 0.5601(9) 0.098(8) Uani 0.495(17) 1 d D U P C 2
H85D H 0.923996 1.163319 0.577861 0.147 Uiso 0.495(17) 1 calc R U P C 2
H85E H 0.961612 1.217428 0.559071 0.147 Uiso 0.495(17) 1 calc R U P C 2
H85F H 0.914159 1.144259 0.540555 0.147 Uiso 0.495(17) 1 calc R U P C 2
C86X C 0.9850(13) 0.964(4) 0.5395(8) 0.100(8) Uani 0.495(17) 1 d D U P C 2
H86D H 0.999838 0.871255 0.543648 0.151 Uiso 0.495(17) 1 calc R U P C 2
H86E H 0.961454 0.960890 0.519600 0.151 Uiso 0.495(17) 1 calc R U P C 2
H86F H 1.008907 1.034060 0.538115 0.151 Uiso 0.495(17) 1 calc R U P C 2
C87X C 0.9996(13) 1.024(4) 0.5954(7) 0.113(9) Uani 0.495(17) 1 d D U P C 2
H87D H 0.983790 1.048836 0.612147 0.170 Uiso 0.495(17) 1 calc R U P C 2
H87E H 1.017863 0.937977 0.601081 0.170 Uiso 0.495(17) 1 calc R U P C 2
H87F H 1.020592 1.100676 0.592486 0.170 Uiso 0.495(17) 1 calc R U P C 2
C88 C 0.8870(3) 0.5087(12) 0.5436(2) 0.049(2) Uani 1 1 d . . . . .
H88A H 0.917655 0.460192 0.548996 0.059 Uiso 1 1 calc R U . . .
H88B H 0.863961 0.449506 0.551169 0.059 Uiso 1 1 calc R U . . .
N1 N 0.7465(3) 0.3737(11) 0.5103(2) 0.052(2) Uani 1 1 d . . . . .
C89 C 0.7530(5) 0.2748(12) 0.4974(3) 0.057(3) Uani 1 1 d . . . . .
C90 C 0.7588(8) 0.1460(18) 0.4804(4) 0.116(7) Uani 1 1 d . . . . .
H90A H 0.748808 0.065103 0.491128 0.174 Uiso 1 1 calc R U . . .
H90B H 0.791856 0.135001 0.479757 0.174 Uiso 1 1 calc R U . . .
H90C H 0.739635 0.151679 0.458925 0.174 Uiso 1 1 calc R U . . .
N2 N 0.7447(3) 0.3373(11) 0.6712(2) 0.053(2) Uani 1 1 d . . . . .
C91 C 0.7322(5) 0.2529(15) 0.6858(3) 0.071(4) Uani 1 1 d . . . . .
C92 C 0.7201(7) 0.1449(18) 0.7066(4) 0.106(6) Uani 1 1 d . . . . .
H92A H 0.733078 0.054315 0.702011 0.158 Uiso 1 1 calc R U . . .
H92B H 0.685961 0.137512 0.703078 0.158 Uiso 1 1 calc R U . . .
H92C H 0.733354 0.170513 0.728511 0.158 Uiso 1 1 calc R U . . .
C93 C 0.5854(5) 0.6798(16) 0.3852(3) 0.092(4) Uani 1 1 d D U . . .
H93A H 0.579805 0.748860 0.400914 0.111 Uiso 1 1 calc R U . . .
H93B H 0.615132 0.630343 0.394311 0.111 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53883(15) 0.5561(5) 0.37778(11) 0.1045(13) Uani 1 1 d D U . . .
Cl2 Cl 0.5911(2) 0.7694(6) 0.35102(12) 0.1190(15) Uani 1 1 d D U . . .
C94 C 0.6430(5) 0.8917(13) 0.4674(3) 0.075(3) Uani 1 1 d D U . . .
H94A H 0.617561 0.820996 0.464218 0.090 Uiso 1 1 calc R U . . .
H94B H 0.669235 0.856865 0.484085 0.090 Uiso 1 1 calc R U . . .
Cl3 Cl 0.62246(17) 1.0503(4) 0.47935(10) 0.0950(11) Uani 1 1 d D U . . .
Cl4 Cl 0.66229(15) 0.9114(4) 0.43224(8) 0.0853(10) Uani 1 1 d D U . . .
C95 C 0.9414(5) 0.415(2) 0.6399(4) 0.130(6) Uani 1 1 d D U . . .
H95A H 0.915324 0.395400 0.621576 0.156 Uiso 1 1 calc R U . . .
H95B H 0.930818 0.489302 0.652469 0.156 Uiso 1 1 calc R U . . .
Cl5 Cl 0.9528(2) 0.2618(7) 0.66286(11) 0.1354(19) Uani 1 1 d D U . . .
Cl6 Cl 0.9884(2) 0.4777(12) 0.62631(15) 0.200(4) Uani 1 1 d D U . . .
C96 C 0.8329(6) 0.8765(14) 0.7193(3) 0.088(4) Uani 1 1 d D U . . .
H96A H 0.811856 0.834849 0.700588 0.106 Uiso 1 1 calc R U . . .
H96B H 0.860491 0.814080 0.725601 0.106 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8518(2) 1.0408(5) 0.70926(14) 0.1263(17) Uani 1 1 d D U . . .
Cl8 Cl 0.8035(3) 0.8832(6) 0.74976(13) 0.132(2) Uani 1 1 d D U . . .
C97 C 0.7615(8) 0.739(4) 0.8220(5) 0.213(9) Uani 1 1 d D U . . .
H97A H 0.775927 0.672891 0.809560 0.256 Uiso 1 1 calc R U . . .
H97B H 0.750159 0.821411 0.808528 0.256 Uiso 1 1 calc R U . . .
Cl9 Cl 0.8048(5) 0.7961(11) 0.8546(2) 0.273(5) Uani 1 1 d D U . . .
Cl10 Cl 0.7128(4) 0.6564(11) 0.8324(2) 0.230(4) Uani 1 1 d D U . . .
C98 C 0.9109(17) 0.753(3) 0.8281(6) 0.315(13) Uani 1 1 d D U . . .
H98A H 0.886170 0.814042 0.833005 0.378 Uiso 1 1 calc R U . . .
H98B H 0.936570 0.812788 0.824205 0.378 Uiso 1 1 calc R U . . .
Cl11 Cl 0.8877(4) 0.6498(13) 0.7947(2) 0.232(4) Uani 1 1 d D U . . .
Cl12 Cl 0.9323(6) 0.637(2) 0.8598(3) 0.367(10) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 97.6(3) . . ?
O1 Ti1 O9 106.7(3) . . ?
O2 Ti1 O9 148.8(3) . . ?
O1 Ti1 O3 172.2(3) . . ?
O2 Ti1 O3 81.3(3) . . ?
O9 Ti1 O3 72.0(2) . . ?
O1 Ti1 N1 81.0(3) . . ?
O2 Ti1 N1 84.7(3) . . ?
O9 Ti1 N1 80.1(3) . . ?
O3 Ti1 N1 91.2(3) . . ?
O1 Ti1 I1 94.8(3) . . ?
O2 Ti1 I1 100.5(2) . . ?
O9 Ti1 I1 96.8(2) . . ?
O3 Ti1 I1 93.07(19) . . ?
N1 Ti1 I1 173.7(2) . . ?
O4 Ti2 O10 96.3(3) . . ?
O4 Ti2 O3 95.6(3) . . ?
O10 Ti2 O3 140.4(3) . . ?
O4 Ti2 O9 152.8(3) . . ?
O10 Ti2 O9 76.3(3) . . ?
O3 Ti2 O9 75.9(3) . . ?
O4 Ti2 I2 102.0(2) . . ?
O10 Ti2 I2 106.1(2) . . ?
O3 Ti2 I2 108.1(2) . . ?
O9 Ti2 I2 105.2(2) . . ?
O4 Ti2 Ti3 134.1(2) . . ?
O10 Ti2 Ti3 39.7(2) . . ?
O3 Ti2 Ti3 111.83(19) . . ?
O9 Ti2 Ti3 37.60(18) . . ?
I2 Ti2 Ti3 103.28(6) . . ?
O8 Ti3 O9 95.7(3) . . ?
O8 Ti3 O7 95.3(3) . . ?
O9 Ti3 O7 141.9(3) . . ?
O8 Ti3 O10 153.3(3) . . ?
O9 Ti3 O10 77.7(3) . . ?
O7 Ti3 O10 76.2(3) . . ?
O8 Ti3 I3 103.3(2) . . ?
O9 Ti3 I3 106.4(2) . . ?
O7 Ti3 I3 106.3(2) . . ?
O10 Ti3 I3 103.4(2) . . ?
O8 Ti3 Ti2 134.5(2) . . ?
O9 Ti3 Ti2 40.8(2) . . ?
O7 Ti3 Ti2 112.6(2) . . ?
O10 Ti3 Ti2 37.96(19) . . ?
I3 Ti3 Ti2 102.29(7) . . ?
O5 Ti4 O6 97.6(3) . . ?
O5 Ti4 O10 106.9(3) . . ?
O6 Ti4 O10 147.6(3) . . ?
O5 Ti4 O7 171.4(4) . . ?
O6 Ti4 O7 81.4(3) . . ?
O10 Ti4 O7 71.2(2) . . ?
O5 Ti4 N2 79.9(4) . . ?
O6 Ti4 N2 83.6(3) . . ?
O10 Ti4 N2 80.2(3) . . ?
O7 Ti4 N2 91.5(3) . . ?
O5 Ti4 I4 94.4(3) . . ?
O6 Ti4 I4 101.8(3) . . ?
O10 Ti4 I4 97.2(2) . . ?
O7 Ti4 I4 94.1(2) . . ?
N2 Ti4 I4 172.7(2) . . ?
C1 O1 Ti1 153.8(7) . . ?
C12 O2 Ti1 135.3(6) . . ?
C23 O3 Ti2 128.6(6) . . ?
C23 O3 Ti1 127.9(5) . . ?
Ti2 O3 Ti1 103.4(3) . . ?
C34 O4 Ti2 160.7(6) . . ?
C45 O5 Ti4 152.6(7) . . ?
C56 O6 Ti4 139.7(7) . . ?
C67 O7 Ti3 129.2(6) . . ?
C67 O7 Ti4 127.3(6) . . ?
Ti3 O7 Ti4 103.0(3) . . ?
C78 O8 Ti3 158.1(6) . . ?
Ti3 O9 Ti1 145.3(4) . . ?
Ti3 O9 Ti2 101.6(3) . . ?
Ti1 O9 Ti2 108.7(3) . . ?
Ti2 O10 Ti3 102.3(3) . . ?
Ti2 O10 Ti4 143.7(4) . . ?
Ti3 O10 Ti4 109.6(3) . . ?
O1 C1 C6 121.5(10) . . ?
O1 C1 C2 116.7(9) . . ?
C6 C1 C2 121.9(9) . . ?
C3 C2 C1 116.9(10) . . ?
C3 C2 C88 122.7(10) . . ?
C1 C2 C88 120.3(9) . . ?
C4 C3 C2 123.7(11) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 117.2(10) . . ?
C3 C4 C7X 124.8(14) . . ?
C5 C4 C7X 116.3(14) . . ?
C3 C4 C7 119.2(15) . . ?
C5 C4 C7 122.5(14) . . ?
C6 C5 C4 122.2(11) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 118.1(10) . . ?
C5 C6 C11 118.6(10) . . ?
C1 C6 C11 123.3(10) . . ?
C9 C7 C8 106.8(19) . . ?
C9 C7 C10 105.3(19) . . ?
C8 C7 C10 114(3) . . ?
C9 C7 C4 113(2) . . ?
C8 C7 C4 105(2) . . ?
C10 C7 C4 113(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9X C7X C8X 106(2) . . ?
C9X C7X C10X 106(2) . . ?
C8X C7X C10X 115(3) . . ?
C9X C7X C4 105(3) . . ?
C8X C7X C4 109(2) . . ?
C10X C7X C4 114(2) . . ?
C7X C8X H8D 109.5 . . ?
C7X C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7X C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7X C9X H9D 109.5 . . ?
C7X C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7X C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7X C10X H10D 109.5 . . ?
C7X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 112.9(10) . . ?
C13 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 . . ?
C13 C11 H11B 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C13 119.7(10) . . ?
O2 C12 C17 118.7(8) . . ?
C13 C12 C17 121.5(10) . . ?
C14 C13 C12 118.0(11) . . ?
C14 C13 C11 122.9(10) . . ?
C12 C13 C11 119.1(10) . . ?
C13 C14 C15 122.8(10) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 118.6(10) . . ?
C14 C15 C18 119.2(10) . . ?
C16 C15 C18 122.0(11) . . ?
C17 C16 C15 120.7(11) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 118.3(9) . . ?
C16 C17 C22 121.1(10) . . ?
C12 C17 C22 120.1(9) . . ?
C21 C18 C20 107.1(13) . . ?
C21 C18 C19 110.2(12) . . ?
C20 C18 C19 109.3(12) . . ?
C21 C18 C15 109.5(11) . . ?
C20 C18 C15 111.6(10) . . ?
C19 C18 C15 109.1(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 116.7(9) . . ?
C17 C22 H22A 108.1 . . ?
C24 C22 H22A 108.1 . . ?
C17 C22 H22B 108.1 . . ?
C24 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
O3 C23 C28 119.4(8) . . ?
O3 C23 C24 120.2(8) . . ?
C28 C23 C24 120.4(8) . . ?
C25 C24 C23 118.1(9) . . ?
C25 C24 C22 118.9(9) . . ?
C23 C24 C22 122.9(8) . . ?
C26 C25 C24 123.1(9) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 117.1(9) . . ?
C25 C26 C29 122.0(9) . . ?
C27 C26 C29 120.9(9) . . ?
C28 C27 C26 122.1(9) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 119.1(8) . . ?
C27 C28 C33 116.5(9) . . ?
C23 C28 C33 124.3(8) . . ?
C30 C29 C31 110.3(13) . . ?
C30 C29 C26 106.3(10) . . ?
C31 C29 C26 112.6(9) . . ?
C30 C29 C32 110.6(12) . . ?
C31 C29 C32 105.8(11) . . ?
C26 C29 C32 111.2(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.2(8) . . ?
C35 C33 H33A 108.9 . . ?
C28 C33 H33A 108.9 . . ?
C35 C33 H33B 108.9 . . ?
C28 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C39 121.1(9) . . ?
O4 C34 C35 117.3(8) . . ?
C39 C34 C35 121.6(9) . . ?
C36 C35 C34 117.2(9) . . ?
C36 C35 C33 124.1(9) . . ?
C34 C35 C33 118.7(8) . . ?
C35 C36 C37 123.5(10) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C38 C37 C36 116.3(9) . . ?
C38 C37 C40 123.3(9) . . ?
C36 C37 C40 120.4(10) . . ?
C39 C38 C37 121.9(9) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C34 C39 C38 119.5(9) . . ?
C34 C39 C44 120.2(9) . . ?
C38 C39 C44 120.3(9) . . ?
C42 C40 C37 111.7(10) . . ?
C42 C40 C43 108.7(10) . . ?
C37 C40 C43 106.9(9) . . ?
C42 C40 C41 109.2(11) . . ?
C37 C40 C41 110.7(10) . . ?
C43 C40 C41 109.6(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 112.1(9) . . ?
C46 C44 H44A 109.2 . . ?
C39 C44 H44A 109.2 . . ?
C46 C44 H44B 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O5 C45 C50 120.2(10) . . ?
O5 C45 C46 117.0(9) . . ?
C50 C45 C46 122.8(10) . . ?
C47 C46 C45 117.2(9) . . ?
C47 C46 C44 122.8(9) . . ?
C45 C46 C44 119.9(9) . . ?
C48 C47 C46 123.5(11) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C47 C48 C49 117.3(10) . . ?
C47 C48 C51 122.2(11) . . ?
C49 C48 C51 120.4(11) . . ?
C48 C49 C50 123.1(10) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C45 C50 C49 116.1(11) . . ?
C45 C50 C55 124.1(11) . . ?
C49 C50 C55 119.5(10) . . ?
C53X C51 C48 117.2(18) . . ?
C53 C51 C48 112.0(18) . . ?
C53 C51 C54 112.0(18) . . ?
C48 C51 C54 114.4(16) . . ?
C53X C51 C54X 110.7(17) . . ?
C48 C51 C54X 111.1(15) . . ?
C53 C51 C52 107.1(18) . . ?
C48 C51 C52 108.0(16) . . ?
C54 C51 C52 102(2) . . ?
C53X C51 C52X 109.4(18) . . ?
C48 C51 C52X 104.9(17) . . ?
C54X C51 C52X 102(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C57 C55 C50 109.3(11) . . ?
C57 C55 H55A 109.8 . . ?
C50 C55 H55A 109.8 . . ?
C57 C55 H55B 109.8 . . ?
C50 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
O6 C56 C57 120.8(9) . . ?
O6 C56 C61 118.3(9) . . ?
C57 C56 C61 120.4(10) . . ?
C58 C57 C56 119.6(10) . . ?
C58 C57 C55 122.9(10) . . ?
C56 C57 C55 117.4(10) . . ?
C57 C58 C59 122.3(11) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C60 116.8(11) . . ?
C58 C59 C62 120.6(12) . . ?
C60 C59 C62 122.6(12) . . ?
C61 C60 C59 122.7(12) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C60 C61 C56 117.8(10) . . ?
C60 C61 C66 123.0(11) . . ?
C56 C61 C66 119.0(9) . . ?
C59 C62 C63 110.5(14) . . ?
C59 C62 C64 113.3(11) . . ?
C63 C62 C64 112.9(14) . . ?
C59 C62 C65 107.5(13) . . ?
C63 C62 C65 107.2(13) . . ?
C64 C62 C65 105.0(15) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C61 118.4(10) . . ?
C68 C66 H66A 107.7 . . ?
C61 C66 H66A 107.7 . . ?
C68 C66 H66B 107.7 . . ?
C61 C66 H66B 107.7 . . ?
H66A C66 H66B 107.1 . . ?
C72 C67 O7 120.5(9) . . ?
C72 C67 C68 121.8(9) . . ?
O7 C67 C68 117.6(10) . . ?
C69 C68 C67 117.0(11) . . ?
C69 C68 C66 117.9(9) . . ?
C67 C68 C66 125.1(10) . . ?
C70 C69 C68 123.0(10) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 C71 116.4(11) . . ?
C69 C70 C73 120.6(12) . . ?
C71 C70 C73 123.0(13) . . ?
C72 C71 C70 123.4(12) . . ?
C72 C71 H71 118.3 . . ?
C70 C71 H71 118.3 . . ?
C67 C72 C71 118.3(10) . . ?
C67 C72 C77 123.1(9) . . ?
C71 C72 C77 118.6(10) . . ?
C75 C73 C70 108.5(16) . . ?
C75 C73 C74 111.2(17) . . ?
C70 C73 C74 112.7(13) . . ?
C75 C73 C76 107.0(17) . . ?
C70 C73 C76 109.2(15) . . ?
C74 C73 C76 108.2(16) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 111.3(9) . . ?
C79 C77 H77A 109.4 . . ?
C72 C77 H77A 109.4 . . ?
C79 C77 H77B 109.4 . . ?
C72 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C83 C78 O8 119.6(9) . . ?
C83 C78 C79 123.4(9) . . ?
O8 C78 C79 117.0(9) . . ?
C80 C79 C78 116.5(10) . . ?
C80 C79 C77 124.1(11) . . ?
C78 C79 C77 119.4(10) . . ?
C81 C80 C79 124.0(13) . . ?
C81 C80 H80 118.0 . . ?
C79 C80 H80 118.0 . . ?
C80 C81 C82 115.8(12) . . ?
C80 C81 C84 122.8(16) . . ?
C82 C81 C84 117.3(15) . . ?
C80 C81 C84X 117.8(16) . . ?
C82 C81 C84X 122.0(14) . . ?
C83 C82 C81 123.1(11) . . ?
C83 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C78 C83 C82 117.3(11) . . ?
C78 C83 C88 121.9(9) . . ?
C82 C83 C88 120.8(10) . . ?
C86 C84 C85 113(2) . . ?
C86 C84 C87 109(2) . . ?
C85 C84 C87 101(2) . . ?
C86 C84 C81 115(2) . . ?
C85 C84 C81 100(2) . . ?
C87 C84 C81 117(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86X C84X C85X 113(2) . . ?
C86X C84X C87X 111(2) . . ?
C85X C84X C87X 101(2) . . ?
C86X C84X C81 111(2) . . ?
C85X C84X C81 103(2) . . ?
C87X C84X C81 117(2) . . ?
C84X C85X H85D 109.5 . . ?
C84X C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84X C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84X C86X H86D 109.5 . . ?
C84X C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84X C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84X C87X H87D 109.5 . . ?
C84X C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84X C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C2 C88 C83 113.3(10) . . ?
C2 C88 H88A 108.9 . . ?
C83 C88 H88A 108.9 . . ?
C2 C88 H88B 108.9 . . ?
C83 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C89 N1 Ti1 163.6(9) . . ?
N1 C89 C90 177.1(17) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Ti4 144.0(10) . . ?
N2 C91 C92 174.9(18) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl2 C93 Cl1 112.4(8) . . ?
Cl2 C93 H93A 109.1 . . ?
Cl1 C93 H93A 109.1 . . ?
Cl2 C93 H93B 109.1 . . ?
Cl1 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
Cl3 C94 Cl4 111.6(7) . . ?
Cl3 C94 H94A 109.3 . . ?
Cl4 C94 H94A 109.3 . . ?
Cl3 C94 H94B 109.3 . . ?
Cl4 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
Cl6 C95 Cl5 114.9(9) . . ?
Cl6 C95 H95A 108.5 . . ?
Cl5 C95 H95A 108.5 . . ?
Cl6 C95 H95B 108.5 . . ?
Cl5 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
Cl8 C96 Cl7 113.5(8) . . ?
Cl8 C96 H96A 108.9 . . ?
Cl7 C96 H96A 108.9 . . ?
Cl8 C96 H96B 108.9 . . ?
Cl7 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
Cl9 C97 Cl10 113.7(13) . . ?
Cl9 C97 H97A 108.8 . . ?
Cl10 C97 H97A 108.8 . . ?
Cl9 C97 H97B 108.8 . . ?
Cl10 C97 H97B 108.8 . . ?
H97A C97 H97B 107.7 . . ?
Cl11 C98 Cl12 107.7(13) . . ?
Cl11 C98 H98A 110.2 . . ?
Cl12 C98 H98A 110.2 . . ?
Cl11 C98 H98B 110.2 . . ?
Cl12 C98 H98B 110.2 . . ?
H98A C98 H98B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.792(7) . ?
Ti1 O2 1.825(6) . ?
Ti1 O9 1.959(7) . ?
Ti1 O3 2.165(6) . ?
Ti1 N1 2.274(11) . ?
Ti1 I1 2.676(2) . ?
Ti2 O4 1.754(6) . ?
Ti2 O10 1.898(6) . ?
Ti2 O3 1.940(6) . ?
Ti2 O9 2.009(7) . ?
Ti2 I2 2.5935(18) . ?
Ti2 Ti3 3.014(2) . ?
Ti3 O8 1.782(7) . ?
Ti3 O9 1.878(6) . ?
Ti3 O7 1.946(6) . ?
Ti3 O10 1.972(7) . ?
Ti3 I3 2.590(2) . ?
Ti4 O5 1.798(7) . ?
Ti4 O6 1.804(6) . ?
Ti4 O10 1.976(7) . ?
Ti4 O7 2.170(6) . ?
Ti4 N2 2.271(11) . ?
Ti4 I4 2.687(2) . ?
O1 C1 1.364(12) . ?
O2 C12 1.352(12) . ?
O3 C23 1.404(10) . ?
O4 C34 1.372(11) . ?
O5 C45 1.370(12) . ?
O6 C56 1.349(12) . ?
O7 C67 1.397(12) . ?
O8 C78 1.372(11) . ?
C1 C6 1.389(14) . ?
C1 C2 1.421(15) . ?
C2 C3 1.388(14) . ?
C2 C88 1.487(14) . ?
C3 C4 1.370(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(17) . ?
C4 C7X 1.54(3) . ?
C4 C7 1.57(3) . ?
C5 C6 1.384(15) . ?
C5 H5 0.9500 . ?
C6 C11 1.539(16) . ?
C7 C9 1.49(3) . ?
C7 C8 1.52(2) . ?
C7 C10 1.53(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7X C9X 1.48(3) . ?
C7X C8X 1.52(2) . ?
C7X C10X 1.53(2) . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.511(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.400(13) . ?
C12 C17 1.414(15) . ?
C13 C14 1.379(15) . ?
C14 C15 1.382(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(15) . ?
C15 C18 1.542(15) . ?
C16 C17 1.394(14) . ?
C16 H16 0.9500 . ?
C17 C22 1.506(13) . ?
C18 C21 1.509(19) . ?
C18 C20 1.523(19) . ?
C18 C19 1.54(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.529(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.406(14) . ?
C23 C24 1.406(13) . ?
C24 C25 1.395(13) . ?
C25 C26 1.393(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(13) . ?
C26 C29 1.537(13) . ?
C27 C28 1.389(13) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(13) . ?
C29 C30 1.499(19) . ?
C29 C31 1.518(18) . ?
C29 C32 1.540(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.495(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.373(13) . ?
C34 C35 1.421(14) . ?
C35 C36 1.367(13) . ?
C36 C37 1.415(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.409(15) . ?
C37 C40 1.527(15) . ?
C38 C39 1.377(14) . ?
C38 H38 0.9500 . ?
C39 C44 1.529(14) . ?
C40 C42 1.524(16) . ?
C40 C43 1.544(17) . ?
C40 C41 1.559(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.503(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.396(14) . ?
C45 C46 1.402(15) . ?
C46 C47 1.379(14) . ?
C47 C48 1.371(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(17) . ?
C48 C51 1.528(16) . ?
C49 C50 1.400(16) . ?
C49 H49 0.9500 . ?
C50 C55 1.551(17) . ?
C51 C53X 1.47(3) . ?
C51 C53 1.47(3) . ?
C51 C54 1.54(2) . ?
C51 C54X 1.54(2) . ?
C51 C52 1.55(2) . ?
C51 C52X 1.55(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.548(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.396(14) . ?
C56 C61 1.415(15) . ?
C57 C58 1.371(16) . ?
C58 C59 1.397(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(17) . ?
C59 C62 1.510(17) . ?
C60 C61 1.385(16) . ?
C60 H60 0.9500 . ?
C61 C66 1.517(15) . ?
C62 C63 1.52(2) . ?
C62 C64 1.52(2) . ?
C62 C65 1.59(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.494(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.369(16) . ?
C67 C68 1.418(14) . ?
C68 C69 1.396(14) . ?
C69 C70 1.387(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(17) . ?
C70 C73 1.516(19) . ?
C71 C72 1.378(15) . ?
C71 H71 0.9500 . ?
C72 C77 1.539(14) . ?
C73 C75 1.47(3) . ?
C73 C74 1.53(2) . ?
C73 C76 1.55(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.504(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.367(14) . ?
C78 C79 1.408(15) . ?
C79 C80 1.380(16) . ?
C80 C81 1.379(17) . ?
C80 H80 0.9500 . ?
C81 C82 1.43(2) . ?
C81 C84 1.56(3) . ?
C81 C84X 1.62(3) . ?
C82 C83 1.377(16) . ?
C82 H82 0.9500 . ?
C83 C88 1.525(15) . ?
C84 C86 1.45(3) . ?
C84 C85 1.54(2) . ?
C84 C87 1.55(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C84X C86X 1.44(3) . ?
C84X C85X 1.54(2) . ?
C84X C87X 1.54(2) . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.133(14) . ?
C89 C90 1.465(19) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.137(16) . ?
C91 C92 1.47(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 Cl2 1.762(13) . ?
C93 Cl1 1.775(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 Cl3 1.749(12) . ?
C94 Cl4 1.761(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 Cl6 1.722(13) . ?
C95 Cl5 1.760(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 Cl8 1.741(13) . ?
C96 Cl7 1.748(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 Cl9 1.764(16) . ?
C97 Cl10 1.774(16) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 Cl11 1.762(17) . ?
C98 Cl12 1.771(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C93 H93A Cl4 0.99 2.93 3.472(14) 115.2 . yes
C94 H94B I1 0.99 3.16 4.092(14) 157.6 . yes
C94 H94B O2 0.99 2.43 3.122(14) 126.1 . yes
C95 H95A I3 0.99 3.19 3.953(18) 135.0 . yes
C96 H96A I4 0.99 3.16 4.069(16) 153.6 . yes
C96 H96A O6 0.99 2.56 3.226(15) 124.2 . yes
C98 H98A Cl9 0.99 2.76 3.58(5) 140.1 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -37.0(17) . . . . ?
O9 Ti1 O1 C1 123.1(17) . . . . ?
N1 Ti1 O1 C1 46.4(17) . . . . ?
I1 Ti1 O1 C1 -138.3(17) . . . . ?
O1 Ti1 O2 C12 61.1(9) . . . . ?
O9 Ti1 O2 C12 -79.9(10) . . . . ?
O3 Ti1 O2 C12 -111.0(9) . . . . ?
N1 Ti1 O2 C12 -19.0(9) . . . . ?
I1 Ti1 O2 C12 157.4(9) . . . . ?
O10 Ti2 O4 C34 64.0(17) . . . . ?
O3 Ti2 O4 C34 -78.1(17) . . . . ?
O9 Ti2 O4 C34 -8(2) . . . . ?
I2 Ti2 O4 C34 172.0(17) . . . . ?
Ti3 Ti2 O4 C34 49.8(18) . . . . ?
O6 Ti4 O5 C45 -37.7(18) . . . . ?
O10 Ti4 O5 C45 120.9(17) . . . . ?
N2 Ti4 O5 C45 44.4(17) . . . . ?
I4 Ti4 O5 C45 -140.2(17) . . . . ?
O5 Ti4 O6 C56 59.2(10) . . . . ?
O10 Ti4 O6 C56 -80.0(11) . . . . ?
O7 Ti4 O6 C56 -112.2(10) . . . . ?
N2 Ti4 O6 C56 -19.7(10) . . . . ?
I4 Ti4 O6 C56 155.4(9) . . . . ?
O9 Ti3 O8 C78 64.5(17) . . . . ?
O7 Ti3 O8 C78 -79.1(17) . . . . ?
O10 Ti3 O8 C78 -9(2) . . . . ?
I3 Ti3 O8 C78 172.8(16) . . . . ?
Ti2 Ti3 O8 C78 50.2(18) . . . . ?
O8 Ti3 O9 Ti1 -13.9(7) . . . . ?
O7 Ti3 O9 Ti1 92.3(7) . . . . ?
O10 Ti3 O9 Ti1 139.9(7) . . . . ?
I3 Ti3 O9 Ti1 -119.5(6) . . . . ?
Ti2 Ti3 O9 Ti1 150.5(9) . . . . ?
O8 Ti3 O9 Ti2 -164.4(3) . . . . ?
O7 Ti3 O9 Ti2 -58.2(6) . . . . ?
O10 Ti3 O9 Ti2 -10.7(3) . . . . ?
I3 Ti3 O9 Ti2 89.9(3) . . . . ?
O4 Ti2 O10 Ti3 -164.0(3) . . . . ?
O3 Ti2 O10 Ti3 -57.3(6) . . . . ?
O9 Ti2 O10 Ti3 -10.6(3) . . . . ?
I2 Ti2 O10 Ti3 91.6(3) . . . . ?
O4 Ti2 O10 Ti4 -13.0(7) . . . . ?
O3 Ti2 O10 Ti4 93.8(7) . . . . ?
O9 Ti2 O10 Ti4 140.4(7) . . . . ?
I2 Ti2 O10 Ti4 -117.4(6) . . . . ?
Ti3 Ti2 O10 Ti4 151.1(9) . . . . ?
Ti1 O1 C1 C6 47(2) . . . . ?
Ti1 O1 C1 C2 -132.9(14) . . . . ?
O1 C1 C2 C3 177.6(11) . . . . ?
C6 C1 C2 C3 -2.5(18) . . . . ?
O1 C1 C2 C88 -6.3(17) . . . . ?
C6 C1 C2 C88 173.7(11) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C88 C2 C3 C4 -175.9(13) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 C7X 166.4(19) . . . . ?
C2 C3 C4 C7 -166.4(16) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C7X C4 C5 C6 -167.5(17) . . . . ?
C7 C4 C5 C6 166.2(16) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C4 C5 C6 C11 177.4(12) . . . . ?
O1 C1 C6 C5 -177.4(11) . . . . ?
C2 C1 C6 C5 2.6(18) . . . . ?
O1 C1 C6 C11 4.7(17) . . . . ?
C2 C1 C6 C11 -175.3(11) . . . . ?
C3 C4 C7 C9 -176.4(18) . . . . ?
C5 C4 C7 C9 16(3) . . . . ?
C3 C4 C7 C8 -61(2) . . . . ?
C5 C4 C7 C8 132(2) . . . . ?
C3 C4 C7 C10 64(3) . . . . ?
C5 C4 C7 C10 -103(3) . . . . ?
C3 C4 C7X C9X 133(2) . . . . ?
C5 C4 C7X C9X -62(2) . . . . ?
C3 C4 C7X C8X 20(3) . . . . ?
C5 C4 C7X C8X -176(2) . . . . ?
C3 C4 C7X C10X -111(2) . . . . ?
C5 C4 C7X C10X 54(3) . . . . ?
C5 C6 C11 C13 95.6(13) . . . . ?
C1 C6 C11 C13 -86.5(14) . . . . ?
Ti1 O2 C12 C13 -84.4(12) . . . . ?
Ti1 O2 C12 C17 91.7(11) . . . . ?
O2 C12 C13 C14 177.9(10) . . . . ?
C17 C12 C13 C14 1.9(16) . . . . ?
O2 C12 C13 C11 -0.1(15) . . . . ?
C17 C12 C13 C11 -176.1(10) . . . . ?
C6 C11 C13 C14 -82.3(13) . . . . ?
C6 C11 C13 C12 95.5(12) . . . . ?
C12 C13 C14 C15 0.2(18) . . . . ?
C11 C13 C14 C15 178.1(12) . . . . ?
C13 C14 C15 C16 -2.4(19) . . . . ?
C13 C14 C15 C18 -177.3(12) . . . . ?
C14 C15 C16 C17 2.5(18) . . . . ?
C18 C15 C16 C17 177.3(11) . . . . ?
C15 C16 C17 C12 -0.5(16) . . . . ?
C15 C16 C17 C22 -172.7(10) . . . . ?
O2 C12 C17 C16 -177.8(9) . . . . ?
C13 C12 C17 C16 -1.7(15) . . . . ?
O2 C12 C17 C22 -5.5(14) . . . . ?
C13 C12 C17 C22 170.6(9) . . . . ?
C14 C15 C18 C21 65.3(17) . . . . ?
C16 C15 C18 C21 -109.5(14) . . . . ?
C14 C15 C18 C20 -176.3(13) . . . . ?
C16 C15 C18 C20 9.0(19) . . . . ?
C14 C15 C18 C19 -55.4(16) . . . . ?
C16 C15 C18 C19 129.8(14) . . . . ?
C16 C17 C22 C24 -131.6(10) . . . . ?
C12 C17 C22 C24 56.3(13) . . . . ?
Ti2 O3 C23 C28 66.5(12) . . . . ?
Ti1 O3 C23 C28 -109.4(9) . . . . ?
Ti2 O3 C23 C24 -113.6(9) . . . . ?
Ti1 O3 C23 C24 70.5(12) . . . . ?
O3 C23 C24 C25 179.5(9) . . . . ?
C28 C23 C24 C25 -0.5(15) . . . . ?
O3 C23 C24 C22 3.2(14) . . . . ?
C28 C23 C24 C22 -176.8(9) . . . . ?
C17 C22 C24 C25 84.2(12) . . . . ?
C17 C22 C24 C23 -99.5(11) . . . . ?
C23 C24 C25 C26 -0.5(15) . . . . ?
C22 C24 C25 C26 175.9(9) . . . . ?
C24 C25 C26 C27 1.8(15) . . . . ?
C24 C25 C26 C29 -175.2(10) . . . . ?
C25 C26 C27 C28 -2.1(15) . . . . ?
C29 C26 C27 C28 175.0(10) . . . . ?
C26 C27 C28 C23 1.1(15) . . . . ?
C26 C27 C28 C33 -178.3(9) . . . . ?
O3 C23 C28 C27 -179.8(9) . . . . ?
C24 C23 C28 C27 0.2(15) . . . . ?
O3 C23 C28 C33 -0.4(14) . . . . ?
C24 C23 C28 C33 179.6(9) . . . . ?
C25 C26 C29 C30 -90.5(15) . . . . ?
C27 C26 C29 C30 92.6(14) . . . . ?
C25 C26 C29 C31 148.6(12) . . . . ?
C27 C26 C29 C31 -28.3(16) . . . . ?
C25 C26 C29 C32 30.0(15) . . . . ?
C27 C26 C29 C32 -146.9(11) . . . . ?
C27 C28 C33 C35 73.6(11) . . . . ?
C23 C28 C33 C35 -105.8(11) . . . . ?
Ti2 O4 C34 C39 -129.8(15) . . . . ?
Ti2 O4 C34 C35 50(2) . . . . ?
O4 C34 C35 C36 -178.5(8) . . . . ?
C39 C34 C35 C36 0.8(13) . . . . ?
O4 C34 C35 C33 -0.7(12) . . . . ?
C39 C34 C35 C33 178.6(8) . . . . ?
C28 C33 C35 C36 -110.7(11) . . . . ?
C28 C33 C35 C34 71.6(11) . . . . ?
C34 C35 C36 C37 -2.2(15) . . . . ?
C33 C35 C36 C37 -179.9(9) . . . . ?
C35 C36 C37 C38 3.0(16) . . . . ?
C35 C36 C37 C40 -177.5(10) . . . . ?
C36 C37 C38 C39 -2.4(15) . . . . ?
C40 C37 C38 C39 178.1(10) . . . . ?
O4 C34 C39 C38 179.0(8) . . . . ?
C35 C34 C39 C38 -0.3(14) . . . . ?
O4 C34 C39 C44 0.3(13) . . . . ?
C35 C34 C39 C44 -179.0(8) . . . . ?
C37 C38 C39 C34 1.2(15) . . . . ?
C37 C38 C39 C44 179.9(9) . . . . ?
C38 C37 C40 C42 7.5(16) . . . . ?
C36 C37 C40 C42 -172.1(11) . . . . ?
C38 C37 C40 C43 -111.3(12) . . . . ?
C36 C37 C40 C43 69.2(13) . . . . ?
C38 C37 C40 C41 129.4(12) . . . . ?
C36 C37 C40 C41 -50.1(14) . . . . ?
C34 C39 C44 C46 129.7(9) . . . . ?
C38 C39 C44 C46 -49.0(12) . . . . ?
Ti4 O5 C45 C50 49(2) . . . . ?
Ti4 O5 C45 C46 -130.9(14) . . . . ?
O5 C45 C46 C47 178.8(10) . . . . ?
C50 C45 C46 C47 -1.0(17) . . . . ?
O5 C45 C46 C44 -4.4(16) . . . . ?
C50 C45 C46 C44 175.8(10) . . . . ?
C39 C44 C46 C47 110.9(11) . . . . ?
C39 C44 C46 C45 -65.7(12) . . . . ?
C45 C46 C47 C48 0.0(18) . . . . ?
C44 C46 C47 C48 -176.6(11) . . . . ?
C46 C47 C48 C49 1.3(19) . . . . ?
C46 C47 C48 C51 177.1(13) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C51 C48 C49 C50 -177.8(13) . . . . ?
O5 C45 C50 C49 -179.3(11) . . . . ?
C46 C45 C50 C49 0.4(18) . . . . ?
O5 C45 C50 C55 7.5(18) . . . . ?
C46 C45 C50 C55 -172.8(11) . . . . ?
C48 C49 C50 C45 1.1(19) . . . . ?
C48 C49 C50 C55 174.6(12) . . . . ?
C47 C48 C51 C53X -177(2) . . . . ?
C49 C48 C51 C53X -1(2) . . . . ?
C47 C48 C51 C53 129(2) . . . . ?
C49 C48 C51 C53 -56(2) . . . . ?
C47 C48 C51 C54 0(3) . . . . ?
C49 C48 C51 C54 175(2) . . . . ?
C47 C48 C51 C54X -48(2) . . . . ?
C49 C48 C51 C54X 128(2) . . . . ?
C47 C48 C51 C52 -114(2) . . . . ?
C49 C48 C51 C52 62(2) . . . . ?
C47 C48 C51 C52X 62(2) . . . . ?
C49 C48 C51 C52X -123(2) . . . . ?
C45 C50 C55 C57 -90.6(14) . . . . ?
C49 C50 C55 C57 96.4(13) . . . . ?
Ti4 O6 C56 C57 -79.8(14) . . . . ?
Ti4 O6 C56 C61 91.7(12) . . . . ?
O6 C56 C57 C58 179.3(11) . . . . ?
C61 C56 C57 C58 8.1(18) . . . . ?
O6 C56 C57 C55 -5.7(16) . . . . ?
C61 C56 C57 C55 -176.9(11) . . . . ?
C50 C55 C57 C58 -87.5(13) . . . . ?
C50 C55 C57 C56 97.7(13) . . . . ?
C56 C57 C58 C59 -5(2) . . . . ?
C55 C57 C58 C59 -179.5(13) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C57 C58 C59 C62 179.2(14) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C62 C59 C60 C61 -177.0(14) . . . . ?
C59 C60 C61 C56 0.5(19) . . . . ?
C59 C60 C61 C66 -173.3(12) . . . . ?
O6 C56 C61 C60 -177.3(10) . . . . ?
C57 C56 C61 C60 -5.9(17) . . . . ?
O6 C56 C61 C66 -3.3(16) . . . . ?
C57 C56 C61 C66 168.1(11) . . . . ?
C58 C59 C62 C63 -53(2) . . . . ?
C60 C59 C62 C63 126.7(16) . . . . ?
C58 C59 C62 C64 179.2(16) . . . . ?
C60 C59 C62 C64 -1(2) . . . . ?
C58 C59 C62 C65 63.7(18) . . . . ?
C60 C59 C62 C65 -116.6(16) . . . . ?
C60 C61 C66 C68 -129.0(12) . . . . ?
C56 C61 C66 C68 57.3(15) . . . . ?
Ti3 O7 C67 C72 63.1(14) . . . . ?
Ti4 O7 C67 C72 -108.4(10) . . . . ?
Ti3 O7 C67 C68 -113.7(9) . . . . ?
Ti4 O7 C67 C68 74.8(12) . . . . ?
C72 C67 C68 C69 -0.3(17) . . . . ?
O7 C67 C68 C69 176.4(10) . . . . ?
C72 C67 C68 C66 -179.1(11) . . . . ?
O7 C67 C68 C66 -2.3(16) . . . . ?
C61 C66 C68 C69 84.2(13) . . . . ?
C61 C66 C68 C67 -97.1(13) . . . . ?
C67 C68 C69 C70 -1.7(18) . . . . ?
C66 C68 C69 C70 177.1(12) . . . . ?
C68 C69 C70 C71 3(2) . . . . ?
C68 C69 C70 C73 -177.0(14) . . . . ?
C69 C70 C71 C72 -3(2) . . . . ?
C73 C70 C71 C72 177.4(15) . . . . ?
O7 C67 C72 C71 -175.9(10) . . . . ?
C68 C67 C72 C71 0.8(18) . . . . ?
O7 C67 C72 C77 4.1(17) . . . . ?
C68 C67 C72 C77 -179.3(10) . . . . ?
C70 C71 C72 C67 0.7(19) . . . . ?
C70 C71 C72 C77 -179.2(12) . . . . ?
C69 C70 C73 C75 62(2) . . . . ?
C71 C70 C73 C75 -118.2(18) . . . . ?
C69 C70 C73 C74 -174.6(16) . . . . ?
C71 C70 C73 C74 5(3) . . . . ?
C69 C70 C73 C76 -54(2) . . . . ?
C71 C70 C73 C76 125.6(17) . . . . ?
C67 C72 C77 C79 -109.4(12) . . . . ?
C71 C72 C77 C79 70.5(14) . . . . ?
Ti3 O8 C78 C83 -130.8(15) . . . . ?
Ti3 O8 C78 C79 49(2) . . . . ?
C83 C78 C79 C80 0.4(16) . . . . ?
O8 C78 C79 C80 -179.3(10) . . . . ?
C83 C78 C79 C77 179.1(9) . . . . ?
O8 C78 C79 C77 -0.6(14) . . . . ?
C72 C77 C79 C80 -110.4(13) . . . . ?
C72 C77 C79 C78 71.0(12) . . . . ?
C78 C79 C80 C81 1(2) . . . . ?
C77 C79 C80 C81 -177.9(14) . . . . ?
C79 C80 C81 C82 -2(2) . . . . ?
C79 C80 C81 C84 154.5(17) . . . . ?
C79 C80 C81 C84X -158.9(16) . . . . ?
C80 C81 C82 C83 2(2) . . . . ?
C84 C81 C82 C83 -155.6(16) . . . . ?
C84X C81 C82 C83 158.1(16) . . . . ?
O8 C78 C83 C82 179.5(10) . . . . ?
C79 C78 C83 C82 -0.2(15) . . . . ?
O8 C78 C83 C88 0.6(14) . . . . ?
C79 C78 C83 C88 -179.1(9) . . . . ?
C81 C82 C83 C78 -1.2(19) . . . . ?
C81 C82 C83 C88 177.8(13) . . . . ?
C80 C81 C84 C86 169(2) . . . . ?
C82 C81 C84 C86 -35(3) . . . . ?
C80 C81 C84 C85 47(3) . . . . ?
C82 C81 C84 C85 -157(2) . . . . ?
C80 C81 C84 C87 -61(3) . . . . ?
C82 C81 C84 C87 95(3) . . . . ?
C80 C81 C84X C86X 175(2) . . . . ?
C82 C81 C84X C86X 19(3) . . . . ?
C80 C81 C84X C85X -64(2) . . . . ?
C82 C81 C84X C85X 141(2) . . . . ?
C80 C81 C84X C87X 46(3) . . . . ?
C82 C81 C84X C87X -109(3) . . . . ?
C3 C2 C88 C83 112.7(13) . . . . ?
C1 C2 C88 C83 -63.2(14) . . . . ?
C78 C83 C88 C2 128.7(10) . . . . ?
C82 C83 C88 C2 -50.2(14) . . . . ?
