#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705092.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_7705092
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 Br4 N2 O10 Ti4, 6(C2 H3 N)'
_chemical_formula_sum            'C104 H128 Br4 N8 O10 Ti4'
_chemical_formula_weight         2161.38
_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                 102.5511(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.02305(10)
_cell_length_b                   17.27686(8)
_cell_length_c                   29.70228(14)
_cell_measurement_reflns_used    58399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.40
_cell_measurement_theta_min      2.95
_cell_volume                     10530.42(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            100958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018) 
Numerical absorption correction based on gaussian integration over 
 a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4464
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         19224
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+16.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18352
_reflns_number_total             19224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705092
_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   0.392
_shelx_estimated_absorpt_t_max   0.703
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 0.63822(2) 0.70409(2) 0.66844(2) 0.01444(9) Uani 1 1 d . . . . .
Ti2 Ti 0.48961(2) 0.75774(2) 0.63135(2) 0.01286(8) Uani 1 1 d . . . . .
Ti3 Ti 0.51487(2) 0.75260(2) 0.73555(2) 0.01375(9) Uani 1 1 d . . . . .
Ti4 Ti 0.36626(2) 0.70116(2) 0.69507(2) 0.01447(9) Uani 1 1 d . . . . .
Br1 Br 0.60901(2) 0.56718(2) 0.67069(2) 0.02536(7) Uani 1 1 d . . . . .
Br2 Br 0.48531(2) 0.89255(2) 0.61332(2) 0.02140(6) Uani 1 1 d . . . . .
Br3 Br 0.52072(2) 0.88571(2) 0.75603(2) 0.02182(6) Uani 1 1 d . . . . .
Br4 Br 0.40086(2) 0.56776(2) 0.68646(2) 0.02471(7) Uani 1 1 d . . . . .
O1 O 0.68830(7) 0.70418(9) 0.62577(5) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.70293(7) 0.70352(9) 0.71848(5) 0.0177(3) Uani 1 1 d . . . . .
O3 O 0.57718(7) 0.71064(9) 0.77815(5) 0.0161(3) Uani 1 1 d . . . . .
O4 O 0.44170(7) 0.71340(9) 0.75917(5) 0.0154(3) Uani 1 1 d . . . . .
O5 O 0.31606(7) 0.69146(9) 0.73761(5) 0.0164(3) Uani 1 1 d . . . . .
O6 O 0.30267(7) 0.70455(9) 0.64422(5) 0.0172(3) Uani 1 1 d . . . . .
O7 O 0.42956(7) 0.71779(9) 0.58665(5) 0.0157(3) Uani 1 1 d . . . . .
O8 O 0.56402(7) 0.72386(9) 0.60709(5) 0.0151(3) Uani 1 1 d . . . . .
O9 O 0.55985(7) 0.74284(9) 0.68712(5) 0.0175(3) Uani 1 1 d . . . . .
O10 O 0.44386(7) 0.74708(9) 0.67903(5) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.73538(11) 0.75364(13) 0.61891(7) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.71684(11) 0.81586(14) 0.58883(7) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.76476(11) 0.86919(14) 0.58464(8) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.753235 0.912090 0.564513 0.025 Uiso 1 1 calc R U . . .
C4 C 0.82953(12) 0.86186(15) 0.60910(8) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.84568(11) 0.79770(15) 0.63789(8) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.889574 0.790985 0.654025 0.026 Uiso 1 1 calc R U . . .
C6 C 0.79897(11) 0.74301(14) 0.64362(8) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.87999(12) 0.92434(17) 0.60330(9) 0.0300(6) Uani 1 1 d D U . . .
C8 C 0.94611(15) 0.9107(2) 0.63600(12) 0.0399(8) Uani 0.920(5) 1 d D U P A 1
H8A H 0.962462 0.859349 0.630267 0.060 Uiso 0.920(5) 1 calc R U P A 1
H8B H 0.977054 0.950287 0.630674 0.060 Uiso 0.920(5) 1 calc R U P A 1
H8C H 0.941122 0.913805 0.668000 0.060 Uiso 0.920(5) 1 calc R U P A 1
C9 C 0.85525(17) 1.00307(19) 0.61227(14) 0.0454(9) Uani 0.920(5) 1 d D U P A 1
H9A H 0.812922 1.012045 0.591399 0.068 Uiso 0.920(5) 1 calc R U P A 1
H9B H 0.850373 1.006044 0.644290 0.068 Uiso 0.920(5) 1 calc R U P A 1
H9C H 0.886305 1.042526 0.606964 0.068 Uiso 0.920(5) 1 calc R U P A 1
C10 C 0.88981(16) 0.9196(2) 0.55333(11) 0.0429(9) Uani 0.920(5) 1 d D U P A 1
H10A H 0.905962 0.868009 0.547793 0.064 Uiso 0.920(5) 1 calc R U P A 1
H10B H 0.848166 0.928966 0.531731 0.064 Uiso 0.920(5) 1 calc R U P A 1
H10C H 0.921544 0.958737 0.548769 0.064 Uiso 0.920(5) 1 calc R U P A 1
C8X C 0.9089(17) 0.957(2) 0.6526(7) 0.045(7) Uani 0.080(5) 1 d D U P A 2
H8D H 0.873276 0.972927 0.666919 0.067 Uiso 0.080(5) 1 calc R U P A 2
H8E H 0.934352 0.915959 0.671375 0.067 Uiso 0.080(5) 1 calc R U P A 2
H8F H 0.937068 1.000867 0.650340 0.067 Uiso 0.080(5) 1 calc R U P A 2
C9X C 0.8485(14) 0.9994(13) 0.5788(10) 0.029(5) Uani 0.080(5) 1 d D U P A 2
H9D H 0.813300 1.016764 0.593284 0.044 Uiso 0.080(5) 1 calc R U P A 2
H9E H 0.881590 1.040039 0.581567 0.044 Uiso 0.080(5) 1 calc R U P A 2
H9F H 0.830678 0.988429 0.546085 0.044 Uiso 0.080(5) 1 calc R U P A 2
C10X C 0.9337(15) 0.899(2) 0.5805(12) 0.048(7) Uani 0.080(5) 1 d D U P A 2
H10D H 0.962628 0.942570 0.578638 0.072 Uiso 0.080(5) 1 calc R U P A 2
H10E H 0.958730 0.857123 0.598665 0.072 Uiso 0.080(5) 1 calc R U P A 2
H10F H 0.914871 0.879791 0.549364 0.072 Uiso 0.080(5) 1 calc R U P A 2
C11 C 0.81498(11) 0.67435(14) 0.67607(8) 0.0194(5) Uani 1 1 d . . . . .
H11A H 0.857123 0.652063 0.672793 0.023 Uiso 1 1 calc R U . . .
H11B H 0.781134 0.634175 0.666613 0.023 Uiso 1 1 calc R U . . .
C12 C 0.76432(11) 0.71058(13) 0.74463(8) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.81927(11) 0.69394(13) 0.72652(8) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.88024(11) 0.69546(14) 0.75653(8) 0.0203(5) Uani 1 1 d . . . . .
H14 H 0.917596 0.683052 0.744826 0.024 Uiso 1 1 calc R U . . .
C15 C 0.88856(11) 0.71443(15) 0.80296(8) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.83300(11) 0.73607(15) 0.81889(8) 0.0216(5) Uani 1 1 d . . . . .
H16 H 0.837955 0.752642 0.849955 0.026 Uiso 1 1 calc R U . . .
C17 C 0.77115(11) 0.73402(13) 0.79073(8) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.95525(12) 0.71306(19) 0.83649(9) 0.0324(6) Uani 1 1 d . . . . .
C19 C 0.95177(14) 0.6582(2) 0.87689(10) 0.0484(9) Uani 1 1 d . . . . .
H19A H 0.919842 0.678033 0.893631 0.073 Uiso 1 1 calc R U . . .
H19B H 0.994695 0.655264 0.897852 0.073 Uiso 1 1 calc R U . . .
H19C H 0.938576 0.606490 0.864831 0.073 Uiso 1 1 calc R U . . .
C20 C 0.97194(14) 0.7950(2) 0.85506(11) 0.0446(8) Uani 1 1 d . . . . .
H20A H 0.972300 0.830253 0.829274 0.067 Uiso 1 1 calc R U . . .
H20B H 1.015000 0.794832 0.875943 0.067 Uiso 1 1 calc R U . . .
H20C H 0.939191 0.812268 0.871828 0.067 Uiso 1 1 calc R U . . .
C21 C 1.00945(13) 0.6837(2) 0.81378(10) 0.0386(7) Uani 1 1 d . . . . .
H21A H 0.999318 0.630881 0.802422 0.058 Uiso 1 1 calc R U . . .
H21B H 1.050972 0.683824 0.836464 0.058 Uiso 1 1 calc R U . . .
H21C H 1.012739 0.717571 0.787923 0.058 Uiso 1 1 calc R U . . .
C22 C 0.71191(11) 0.75529(13) 0.80934(8) 0.0174(4) Uani 1 1 d . . . . .
H22A H 0.679349 0.780590 0.784624 0.021 Uiso 1 1 calc R U . . .
H22B H 0.724826 0.792980 0.834794 0.021 Uiso 1 1 calc R U . . .
C23 C 0.61613(11) 0.66488(13) 0.81001(7) 0.0153(4) Uani 1 1 d . . . . .
C24 C 0.68090(11) 0.68524(13) 0.82696(7) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.71742(11) 0.63988(13) 0.86233(8) 0.0181(4) Uani 1 1 d . . . . .
H25 H 0.761748 0.652936 0.874368 0.022 Uiso 1 1 calc R U . . .
C26 C 0.69103(11) 0.57632(13) 0.88045(8) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.62576(11) 0.55712(13) 0.86143(8) 0.0174(4) Uani 1 1 d . . . . .
H27 H 0.607097 0.513518 0.873172 0.021 Uiso 1 1 calc R U . . .
C28 C 0.58776(11) 0.59989(13) 0.82603(7) 0.0163(4) Uani 1 1 d . . . . .
C29 C 0.73147(12) 0.52804(14) 0.91991(8) 0.0242(5) Uani 1 1 d . . . . .
C30 C 0.80381(15) 0.5506(2) 0.93030(12) 0.0466(8) Uani 1 1 d . . . . .
H30A H 0.808684 0.604069 0.941499 0.070 Uiso 1 1 calc R U . . .
H30B H 0.820593 0.546147 0.902098 0.070 Uiso 1 1 calc R U . . .
H30C H 0.828351 0.515906 0.953935 0.070 Uiso 1 1 calc R U . . .
C31 C 0.7308(2) 0.44304(19) 0.90586(15) 0.0667(12) Uani 1 1 d . . . . .
H31A H 0.758919 0.413250 0.930434 0.100 Uiso 1 1 calc R U . . .
H31B H 0.746752 0.438208 0.877361 0.100 Uiso 1 1 calc R U . . .
H31C H 0.686128 0.423065 0.900765 0.100 Uiso 1 1 calc R U . . .
C32 C 0.70428(19) 0.5379(3) 0.96208(11) 0.0717(14) Uani 1 1 d . . . . .
H32A H 0.703930 0.592957 0.969916 0.108 Uiso 1 1 calc R U . . .
H32B H 0.731402 0.509519 0.987824 0.108 Uiso 1 1 calc R U . . .
H32C H 0.659696 0.517617 0.956141 0.108 Uiso 1 1 calc R U . . .
C33 C 0.51759(10) 0.57950(13) 0.80455(8) 0.0162(4) Uani 1 1 d . . . . .
H33A H 0.510521 0.523761 0.809452 0.019 Uiso 1 1 calc R U . . .
H33B H 0.509382 0.588744 0.770889 0.019 Uiso 1 1 calc R U . . .
C34 C 0.43522(10) 0.69085(13) 0.80304(7) 0.0142(4) Uani 1 1 d . . . . .
C35 C 0.46931(10) 0.62657(13) 0.82477(7) 0.0152(4) Uani 1 1 d . . . . .
C36 C 0.46029(11) 0.60484(13) 0.86814(8) 0.0173(4) Uani 1 1 d . . . . .
H36 H 0.483194 0.560940 0.882633 0.021 Uiso 1 1 calc R U . . .
C37 C 0.41925(11) 0.64452(13) 0.89123(7) 0.0174(4) Uani 1 1 d . . . . .
C38 C 0.38626(11) 0.70791(13) 0.86869(8) 0.0172(4) Uani 1 1 d . . . . .
H38 H 0.357698 0.735946 0.883480 0.021 Uiso 1 1 calc R U . . .
C39 C 0.39327(11) 0.73218(13) 0.82527(7) 0.0160(4) Uani 1 1 d . . . . .
C40 C 0.41276(12) 0.61961(14) 0.93977(8) 0.0233(5) Uani 1 1 d D U . . .
C41 C 0.4825(2) 0.6075(4) 0.97012(14) 0.0431(13) Uani 0.690(7) 1 d D U P B 1
H41A H 0.506087 0.569739 0.955274 0.065 Uiso 0.690(7) 1 calc R U P B 1
H41B H 0.506022 0.656838 0.973602 0.065 Uiso 0.690(7) 1 calc R U P B 1
H41C H 0.479222 0.588208 1.000570 0.065 Uiso 0.690(7) 1 calc R U P B 1
C42 C 0.3792(3) 0.5410(3) 0.93611(15) 0.0443(14) Uani 0.690(7) 1 d D U P B 1
H42A H 0.403126 0.504347 0.920755 0.066 Uiso 0.690(7) 1 calc R U P B 1
H42B H 0.378555 0.521939 0.967077 0.066 Uiso 0.690(7) 1 calc R U P B 1
H42C H 0.334465 0.546096 0.918133 0.066 Uiso 0.690(7) 1 calc R U P B 1
C43 C 0.3778(4) 0.6772(3) 0.96300(17) 0.0503(16) Uani 0.690(7) 1 d D U P B 1
H43A H 0.400331 0.727114 0.964904 0.075 Uiso 0.690(7) 1 calc R U P B 1
H43B H 0.333023 0.683175 0.945204 0.075 Uiso 0.690(7) 1 calc R U P B 1
H43C H 0.377113 0.659019 0.994147 0.075 Uiso 0.690(7) 1 calc R U P B 1
C41X C 0.4558(6) 0.5584(7) 0.9619(3) 0.046(3) Uani 0.310(7) 1 d D U P B 2
H41D H 0.447200 0.547714 0.992421 0.070 Uiso 0.310(7) 1 calc R U P B 2
H41E H 0.448127 0.511487 0.942980 0.070 Uiso 0.310(7) 1 calc R U P B 2
H41F H 0.501257 0.574819 0.965244 0.070 Uiso 0.310(7) 1 calc R U P B 2
C42X C 0.3396(5) 0.5952(8) 0.9360(3) 0.052(3) Uani 0.310(7) 1 d D U P B 2
H42D H 0.310835 0.636739 0.921078 0.078 Uiso 0.310(7) 1 calc R U P B 2
H42E H 0.330469 0.547772 0.917697 0.078 Uiso 0.310(7) 1 calc R U P B 2
H42F H 0.331986 0.586032 0.966987 0.078 Uiso 0.310(7) 1 calc R U P B 2
C43X C 0.4201(6) 0.6929(5) 0.9713(3) 0.033(2) Uani 0.310(7) 1 d D U P B 2
H43D H 0.390783 0.733642 0.955941 0.049 Uiso 0.310(7) 1 calc R U P B 2
H43E H 0.408854 0.679666 1.000689 0.049 Uiso 0.310(7) 1 calc R U P B 2
H43F H 0.465197 0.711388 0.976994 0.049 Uiso 0.310(7) 1 calc R U P B 2
C44 C 0.35791(11) 0.80554(13) 0.80574(7) 0.0166(4) Uani 1 1 d . . . . .
H44A H 0.382231 0.829147 0.784188 0.020 Uiso 1 1 calc R U . . .
H44B H 0.359465 0.842470 0.831445 0.020 Uiso 1 1 calc R U . . .
C45 C 0.26895(11) 0.73889(13) 0.74685(7) 0.0162(4) Uani 1 1 d . . . . .
C46 C 0.28700(11) 0.79632(13) 0.78048(7) 0.0166(4) Uani 1 1 d . . . . .
C47 C 0.23973(11) 0.84944(14) 0.78608(8) 0.0212(5) Uani 1 1 d . . . . .
H47 H 0.250981 0.888830 0.808729 0.025 Uiso 1 1 calc R U . . .
C48 C 0.17573(12) 0.84680(16) 0.75932(9) 0.0280(6) Uani 1 1 d . . . . .
C49 C 0.16003(12) 0.78715(15) 0.72713(8) 0.0236(5) Uani 1 1 d . . . . .
H49 H 0.116718 0.783539 0.709372 0.028 Uiso 1 1 calc R U . . .
C50 C 0.20581(11) 0.73280(13) 0.72022(8) 0.0181(5) Uani 1 1 d . . . . .
C51 C 0.12568(14) 0.9088(2) 0.76413(13) 0.0550(9) Uani 1 1 d D U . . .
C52 C 0.1528(4) 0.9780(4) 0.7925(3) 0.0455(18) Uani 0.513(6) 1 d D U P C 1
H52A H 0.197380 0.987784 0.789028 0.068 Uiso 0.513(6) 1 calc R U P C 1
H52B H 0.125600 1.023345 0.781962 0.068 Uiso 0.513(6) 1 calc R U P C 1
H52C H 0.153041 0.968018 0.825015 0.068 Uiso 0.513(6) 1 calc R U P C 1
C53 C 0.0611(4) 0.8822(6) 0.7631(3) 0.050(2) Uani 0.513(6) 1 d D U P C 1
H53A H 0.051757 0.836795 0.742963 0.075 Uiso 0.513(6) 1 calc R U P C 1
H53B H 0.057272 0.868036 0.794390 0.075 Uiso 0.513(6) 1 calc R U P C 1
H53C H 0.029831 0.923362 0.751338 0.075 Uiso 0.513(6) 1 calc R U P C 1
C54 C 0.1136(3) 0.9558(4) 0.7109(2) 0.0485(16) Uani 0.513(6) 1 d D U P C 1
H54A H 0.155042 0.977574 0.706766 0.073 Uiso 0.513(6) 1 calc R U P C 1
H54B H 0.097301 0.918681 0.686133 0.073 Uiso 0.513(6) 1 calc R U P C 1
H54C H 0.081793 0.997561 0.709881 0.073 Uiso 0.513(6) 1 calc R U P C 1
C52X C 0.1490(4) 0.9848(4) 0.7659(3) 0.0461(18) Uani 0.487(6) 1 d D U P C 2
H52D H 0.194428 0.985982 0.783024 0.069 Uiso 0.487(6) 1 calc R U P C 2
H52E H 0.146477 1.003793 0.734440 0.069 Uiso 0.487(6) 1 calc R U P C 2
H52F H 0.122472 1.017834 0.781356 0.069 Uiso 0.487(6) 1 calc R U P C 2
C53X C 0.1170(3) 0.8915(4) 0.8206(2) 0.0418(15) Uani 0.487(6) 1 d D U P C 2
H53D H 0.100597 0.838793 0.822752 0.063 Uiso 0.487(6) 1 calc R U P C 2
H53E H 0.159350 0.897145 0.841951 0.063 Uiso 0.487(6) 1 calc R U P C 2
H53F H 0.086099 0.928734 0.828628 0.063 Uiso 0.487(6) 1 calc R U P C 2
C54X C 0.0578(3) 0.8898(6) 0.7401(3) 0.0394(18) Uani 0.487(6) 1 d D U P C 2
H54D H 0.050352 0.834091 0.742502 0.059 Uiso 0.487(6) 1 calc R U P C 2
H54E H 0.027097 0.918393 0.754427 0.059 Uiso 0.487(6) 1 calc R U P C 2
H54F H 0.051102 0.904352 0.707511 0.059 Uiso 0.487(6) 1 calc R U P C 2
C55 C 0.18939(11) 0.67039(14) 0.68372(8) 0.0190(5) Uani 1 1 d . . . . .
H55A H 0.146837 0.647208 0.685222 0.023 Uiso 1 1 calc R U . . .
H55B H 0.222708 0.629060 0.690676 0.023 Uiso 1 1 calc R U . . .
C56 C 0.24193(11) 0.71636(13) 0.61802(8) 0.0173(4) Uani 1 1 d . . . . .
C57 C 0.18611(11) 0.69976(13) 0.63506(8) 0.0183(5) Uani 1 1 d . . . . .
C58 C 0.12540(11) 0.71031(15) 0.60548(8) 0.0239(5) Uani 1 1 d . . . . .
H58 H 0.087295 0.699271 0.616614 0.029 Uiso 1 1 calc R U . . .
C59 C 0.11841(12) 0.73636(17) 0.56029(9) 0.0285(6) Uani 1 1 d . . . . .
C60 C 0.17501(12) 0.75316(15) 0.54487(8) 0.0240(5) Uani 1 1 d . . . . .
H60 H 0.171237 0.771765 0.514302 0.029 Uiso 1 1 calc R U . . .
C61 C 0.23653(11) 0.74358(13) 0.57270(8) 0.0178(5) Uani 1 1 d . . . . .
C62 C 0.05201(14) 0.7480(2) 0.52744(10) 0.0418(8) Uani 1 1 d . . . . .
C63 C 0.04386(16) 0.8335(3) 0.51270(13) 0.0595(11) Uani 1 1 d . . . . .
H63A H 0.046651 0.866180 0.540049 0.089 Uiso 1 1 calc R U . . .
H63B H 0.001299 0.840833 0.491796 0.089 Uiso 1 1 calc R U . . .
H63C H 0.078426 0.848050 0.496876 0.089 Uiso 1 1 calc R U . . .
C64 C -0.00420(14) 0.7248(3) 0.55009(11) 0.0572(11) Uani 1 1 d . . . . .
H64A H -0.001394 0.669351 0.557151 0.086 Uiso 1 1 calc R U . . .
H64B H -0.045862 0.735961 0.528912 0.086 Uiso 1 1 calc R U . . .
H64C H -0.001231 0.754303 0.578653 0.086 Uiso 1 1 calc R U . . .
C65 C 0.04892(16) 0.6967(3) 0.48478(11) 0.0594(11) Uani 1 1 d . . . . .
H65A H 0.082959 0.712623 0.468795 0.089 Uiso 1 1 calc R U . . .
H65B H 0.006118 0.702261 0.463925 0.089 Uiso 1 1 calc R U . . .
H65C H 0.055728 0.642548 0.494399 0.089 Uiso 1 1 calc R U . . .
C66 C 0.29649(11) 0.76113(13) 0.55443(8) 0.0186(5) Uani 1 1 d . . . . .
H66A H 0.329259 0.786227 0.579105 0.022 Uiso 1 1 calc R U . . .
H66B H 0.284820 0.798363 0.528617 0.022 Uiso 1 1 calc R U . . .
C67 C 0.39160(11) 0.67132(13) 0.55441(7) 0.0152(4) Uani 1 1 d . . . . .
C68 C 0.32673(11) 0.69009(13) 0.53771(7) 0.0158(4) Uani 1 1 d . . . . .
C69 C 0.29040(11) 0.64285(14) 0.50313(7) 0.0188(5) Uani 1 1 d . . . . .
H69 H 0.245875 0.654933 0.491064 0.023 Uiso 1 1 calc R U . . .
C70 C 0.31744(11) 0.57888(14) 0.48591(7) 0.0180(5) Uani 1 1 d . . . . .
C71 C 0.38321(11) 0.56199(13) 0.50439(8) 0.0179(4) Uani 1 1 d . . . . .
H71 H 0.402361 0.518183 0.493235 0.021 Uiso 1 1 calc R U . . .
C72 C 0.42101(11) 0.60730(13) 0.53840(7) 0.0162(4) Uani 1 1 d . . . . .
C73 C 0.27869(11) 0.53115(14) 0.44537(8) 0.0217(5) Uani 1 1 d . . . . .
C74 C 0.20530(14) 0.5399(2) 0.44072(13) 0.0550(10) Uani 1 1 d . . . . .
H74A H 0.182304 0.505263 0.416449 0.083 Uiso 1 1 calc R U . . .
H74B H 0.192559 0.593574 0.432660 0.083 Uiso 1 1 calc R U . . .
H74C H 0.193918 0.526561 0.470054 0.083 Uiso 1 1 calc R U . . .
C75 C 0.29553(19) 0.44585(17) 0.45100(12) 0.0519(10) Uani 1 1 d . . . . .
H75A H 0.267491 0.416428 0.426180 0.078 Uiso 1 1 calc R U . . .
H75B H 0.288733 0.427751 0.480870 0.078 Uiso 1 1 calc R U . . .
H75C H 0.341248 0.438236 0.449584 0.078 Uiso 1 1 calc R U . . .
C76 C 0.29691(17) 0.5608(2) 0.40166(9) 0.0457(8) Uani 1 1 d . . . . .
H76A H 0.343834 0.554180 0.404116 0.069 Uiso 1 1 calc R U . . .
H76B H 0.285706 0.615791 0.397598 0.069 Uiso 1 1 calc R U . . .
H76C H 0.272918 0.531528 0.375072 0.069 Uiso 1 1 calc R U . . .
C77 C 0.49269(10) 0.59263(13) 0.55733(8) 0.0161(4) Uani 1 1 d . . . . .
H77A H 0.503252 0.538867 0.550020 0.019 Uiso 1 1 calc R U . . .
H77B H 0.502258 0.598073 0.591317 0.019 Uiso 1 1 calc R U . . .
C78 C 0.56918(10) 0.71005(13) 0.56174(7) 0.0141(4) Uani 1 1 d . . . . .
C79 C 0.53547(10) 0.64829(13) 0.53750(7) 0.0147(4) Uani 1 1 d . . . . .
C80 C 0.54148(11) 0.63576(13) 0.49207(8) 0.0172(4) Uani 1 1 d . . . . .
H80 H 0.517184 0.594915 0.475038 0.021 Uiso 1 1 calc R U . . .
C81 C 0.58129(11) 0.68028(13) 0.47080(7) 0.0173(4) Uani 1 1 d . . . . .
C82 C 0.61494(11) 0.74088(13) 0.49667(8) 0.0164(4) Uani 1 1 d . . . . .
H82 H 0.642746 0.772222 0.483006 0.020 Uiso 1 1 calc R U . . .
C83 C 0.60960(10) 0.75741(13) 0.54149(7) 0.0153(4) Uani 1 1 d . . . . .
C84 C 0.58803(13) 0.66542(14) 0.42105(8) 0.0220(5) Uani 1 1 d . . . . .
C85 C 0.56519(14) 0.73570(15) 0.39174(8) 0.0292(6) Uani 1 1 d . . . . .
H85A H 0.568264 0.725485 0.359822 0.044 Uiso 1 1 calc R U . . .
H85B H 0.592664 0.780172 0.403662 0.044 Uiso 1 1 calc R U . . .
H85C H 0.519836 0.747045 0.392700 0.044 Uiso 1 1 calc R U . . .
C86 C 0.5507(3) 0.5955(2) 0.39974(11) 0.0743(15) Uani 1 1 d . . . . .
H86A H 0.503935 0.604701 0.396366 0.111 Uiso 1 1 calc R U . . .
H86B H 0.563764 0.550416 0.419618 0.111 Uiso 1 1 calc R U . . .
H86C H 0.560186 0.585846 0.369347 0.111 Uiso 1 1 calc R U . . .
C87 C 0.66076(18) 0.6542(3) 0.42066(11) 0.0701(14) Uani 1 1 d . . . . .
H87A H 0.677970 0.609849 0.440127 0.105 Uiso 1 1 calc R U . . .
H87B H 0.685088 0.700895 0.432607 0.105 Uiso 1 1 calc R U . . .
H87C H 0.665386 0.644604 0.389011 0.105 Uiso 1 1 calc R U . . .
C88 C 0.64542(11) 0.82770(13) 0.56564(7) 0.0172(4) Uani 1 1 d . . . . .
H88A H 0.622088 0.845580 0.589307 0.021 Uiso 1 1 calc R U . . .
H88B H 0.642776 0.869748 0.542662 0.021 Uiso 1 1 calc R U . . .
N1 N 0.65577(9) 0.83685(12) 0.67619(6) 0.0197(4) Uani 1 1 d . . . . .
C89 C 0.65939(12) 0.89869(15) 0.69014(8) 0.0227(5) Uani 1 1 d . . . . .
C90 C 0.66354(15) 0.97769(16) 0.70800(11) 0.0376(7) Uani 1 1 d . . . . .
H90A H 0.631724 1.010348 0.687468 0.056 Uiso 1 1 calc R U . . .
H90B H 0.707506 0.997976 0.709613 0.056 Uiso 1 1 calc R U . . .
H90C H 0.654163 0.977762 0.738913 0.056 Uiso 1 1 calc R U . . .
N2 N 0.34617(9) 0.82969(12) 0.69780(6) 0.0187(4) Uani 1 1 d . . . . .
C91 C 0.33319(12) 0.89166(15) 0.70644(8) 0.0234(5) Uani 1 1 d . . . . .
C92 C 0.31727(18) 0.96834(16) 0.72140(10) 0.0405(7) Uani 1 1 d . . . . .
H92A H 0.292570 0.963098 0.745669 0.061 Uiso 1 1 calc R U . . .
H92B H 0.290967 0.996358 0.695149 0.061 Uiso 1 1 calc R U . . .
H92C H 0.357577 0.997074 0.733412 0.061 Uiso 1 1 calc R U . . .
N3 N 0.17826(18) 0.7239(2) 0.92044(12) 0.0692(10) Uani 1 1 d . . . . .
C93 C 0.18655(16) 0.70318(19) 0.88604(12) 0.0428(7) Uani 1 1 d . . . . .
C94 C 0.19696(16) 0.6773(2) 0.84172(11) 0.0456(8) Uani 1 1 d . . . . .
H94A H 0.190788 0.720870 0.820086 0.068 Uiso 1 1 calc R U . . .
H94B H 0.165713 0.636252 0.829656 0.068 Uiso 1 1 calc R U . . .
H94C H 0.241424 0.657264 0.845490 0.068 Uiso 1 1 calc R U . . .
N4 N 0.2246(3) 0.4580(2) 0.66377(15) 0.0952(14) Uani 1 1 d . . . . .
C95 C 0.2354(2) 0.4863(2) 0.63164(15) 0.0637(11) Uani 1 1 d . . . . .
C96 C 0.2493(2) 0.52278(19) 0.59146(11) 0.0528(9) Uani 1 1 d . . . . .
H96A H 0.244314 0.485010 0.566321 0.079 Uiso 1 1 calc R U . . .
H96B H 0.294151 0.542380 0.598560 0.079 Uiso 1 1 calc R U . . .
H96C H 0.219054 0.565878 0.582077 0.079 Uiso 1 1 calc R U . . .
N5 N 0.84017(17) 0.7151(3) 0.44036(12) 0.0924(15) Uani 1 1 d . . . . .
C97 C 0.82728(15) 0.7117(2) 0.47505(11) 0.0423(7) Uani 1 1 d . . . . .
C98 C 0.81239(16) 0.7056(2) 0.52014(12) 0.0480(8) Uani 1 1 d . . . . .
H98A H 0.834033 0.659854 0.535993 0.072 Uiso 1 1 calc R U . . .
H98B H 0.765159 0.700748 0.516856 0.072 Uiso 1 1 calc R U . . .
H98C H 0.827869 0.752038 0.538159 0.072 Uiso 1 1 calc R U . . .
N6 N 0.1114(4) 0.5375(3) 0.7529(2) 0.142(3) Uani 1 1 d . U . . .
C99 C 0.1335(2) 0.4774(2) 0.75389(15) 0.0647(11) Uani 1 1 d . U . . .
C100 C 0.1595(2) 0.4021(2) 0.75462(14) 0.0605(10) Uani 1 1 d . U . . .
H10G H 0.123925 0.364535 0.746794 0.091 Uiso 1 1 calc R U . . .
H10H H 0.185578 0.390860 0.785503 0.091 Uiso 1 1 calc R U . . .
H10I H 0.187237 0.398562 0.732078 0.091 Uiso 1 1 calc R U . . .
N7 N -0.0011(2) 0.6946(5) 0.6803(2) 0.118(2) Uani 1 1 d . U . . .
C101 C -0.0055(3) 0.6323(6) 0.6669(2) 0.106(2) Uani 1 1 d . U . . .
C102 C 0.0014(5) 0.5538(5) 0.6503(3) 0.177(4) Uani 1 1 d . U . . .
H10J H 0.045827 0.546411 0.645814 0.266 Uiso 1 1 calc R U . . .
H10K H -0.029752 0.545957 0.620910 0.266 Uiso 1 1 calc R U . . .
H10L H -0.007294 0.516333 0.672998 0.266 Uiso 1 1 calc R U . . .
N8 N 0.0745(3) 0.4583(4) 0.4750(3) 0.146(2) Uani 1 1 d . . . . .
C103 C 0.0776(3) 0.4630(4) 0.5161(3) 0.1036(19) Uani 1 1 d . . . . .
C104 C 0.0773(4) 0.4691(5) 0.5652(3) 0.138(3) Uani 1 1 d . . . . .
H10M H 0.032589 0.463579 0.569411 0.207 Uiso 1 1 calc R U . . .
H10N H 0.094604 0.519624 0.576801 0.207 Uiso 1 1 calc R U . . .
H10O H 0.104548 0.427987 0.582156 0.207 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O1 97.40(7) . . ?
O2 Ti1 O9 107.51(7) . . ?
O1 Ti1 O9 147.70(7) . . ?
O2 Ti1 O8 170.88(7) . . ?
O1 Ti1 O8 80.35(6) . . ?
O9 Ti1 O8 71.79(6) . . ?
O2 Ti1 N1 81.21(7) . . ?
O1 Ti1 N1 87.97(7) . . ?
O9 Ti1 N1 76.18(7) . . ?
O8 Ti1 N1 89.85(6) . . ?
O2 Ti1 Br1 97.03(5) . . ?
O1 Ti1 Br1 101.94(5) . . ?
O9 Ti1 Br1 95.20(5) . . ?
O8 Ti1 Br1 92.09(4) . . ?
N1 Ti1 Br1 170.09(5) . . ?
O7 Ti2 O10 97.39(7) . . ?
O7 Ti2 O8 96.03(7) . . ?
O10 Ti2 O8 146.05(7) . . ?
O7 Ti2 O9 149.38(7) . . ?
O10 Ti2 O9 76.61(6) . . ?
O8 Ti2 O9 75.99(6) . . ?
O7 Ti2 Br2 103.13(5) . . ?
O10 Ti2 Br2 105.26(5) . . ?
O8 Ti2 Br2 101.80(5) . . ?
O9 Ti2 Br2 107.42(5) . . ?
O7 Ti2 Ti3 134.18(5) . . ?
O10 Ti2 Ti3 39.98(5) . . ?
O8 Ti2 Ti3 113.13(5) . . ?
O9 Ti2 Ti3 37.62(4) . . ?
Br2 Ti2 Ti3 104.350(15) . . ?
O3 Ti3 O9 95.31(7) . . ?
O3 Ti3 O4 96.90(7) . . ?
O9 Ti3 O4 143.86(7) . . ?
O3 Ti3 O10 152.52(7) . . ?
O9 Ti3 O10 76.22(6) . . ?
O4 Ti3 O10 77.34(6) . . ?
O3 Ti3 Br3 102.98(5) . . ?
O9 Ti3 Br3 105.92(5) . . ?
O4 Ti3 Br3 104.23(5) . . ?
O10 Ti3 Br3 104.47(5) . . ?
O3 Ti3 Ti2 133.04(5) . . ?
O9 Ti3 Ti2 39.73(5) . . ?
O4 Ti3 Ti2 113.72(5) . . ?
O10 Ti3 Ti2 37.48(4) . . ?
Br3 Ti3 Ti2 102.788(16) . . ?
O6 Ti4 O5 98.60(7) . . ?
O6 Ti4 O10 106.86(7) . . ?
O5 Ti4 O10 147.42(7) . . ?
O6 Ti4 O4 172.33(7) . . ?
O5 Ti4 O4 80.01(6) . . ?
O10 Ti4 O4 72.03(6) . . ?
O6 Ti4 N2 83.52(7) . . ?
O5 Ti4 N2 85.68(7) . . ?
O10 Ti4 N2 77.52(7) . . ?
O4 Ti4 N2 88.85(6) . . ?
O6 Ti4 Br4 97.31(5) . . ?
O5 Ti4 Br4 102.48(5) . . ?
O10 Ti4 Br4 94.22(5) . . ?
O4 Ti4 Br4 90.36(4) . . ?
N2 Ti4 Br4 171.54(5) . . ?
C1 O1 Ti1 131.18(14) . . ?
C12 O2 Ti1 158.93(14) . . ?
C23 O3 Ti3 167.45(15) . . ?
C34 O4 Ti3 132.79(13) . . ?
C34 O4 Ti4 125.55(12) . . ?
Ti3 O4 Ti4 101.45(6) . . ?
C45 O5 Ti4 129.96(14) . . ?
C56 O6 Ti4 157.86(14) . . ?
C67 O7 Ti2 166.45(15) . . ?
C78 O8 Ti2 130.18(13) . . ?
C78 O8 Ti1 126.59(12) . . ?
Ti2 O8 Ti1 103.12(6) . . ?
Ti3 O9 Ti1 146.33(9) . . ?
Ti3 O9 Ti2 102.66(7) . . ?
Ti1 O9 Ti2 109.03(7) . . ?
Ti2 O10 Ti4 143.89(9) . . ?
Ti2 O10 Ti3 102.54(7) . . ?
Ti4 O10 Ti3 108.95(7) . . ?
O1 C1 C6 119.1(2) . . ?
O1 C1 C2 118.0(2) . . ?
C6 C1 C2 122.8(2) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C88 122.2(2) . . ?
C1 C2 C88 120.2(2) . . ?
C2 C3 C4 122.3(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C7 122.7(2) . . ?
C3 C4 C7 119.4(2) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 C11 119.5(2) . . ?
C5 C6 C11 122.7(2) . . ?
C9 C7 C8 109.2(3) . . ?
C9 C7 C10 110.0(3) . . ?
C8 C7 C10 108.0(2) . . ?
C9 C7 C4 109.9(2) . . ?
C10X C7 C4 116.4(16) . . ?
C8 C7 C4 111.8(2) . . ?
C10 C7 C4 107.9(2) . . ?
C10X C7 C8X 110.5(18) . . ?
C4 C7 C8X 106.3(14) . . ?
C10X C7 C9X 108.6(15) . . ?
C4 C7 C9X 113.5(11) . . ?
C8X C7 C9X 100.4(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C6 C11 C13 114.15(19) . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C13 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 117.77(19) . . ?
O2 C12 C13 121.3(2) . . ?
C17 C12 C13 120.9(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C11 119.0(2) . . ?
C12 C13 C11 123.0(2) . . ?
C15 C14 C13 122.6(2) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C18 122.7(2) . . ?
C16 C15 C18 119.7(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 118.6(2) . . ?
C16 C17 C22 120.8(2) . . ?
C12 C17 C22 120.5(2) . . ?
C21 C18 C20 109.3(2) . . ?
C21 C18 C15 112.4(2) . . ?
C20 C18 C15 109.0(2) . . ?
C21 C18 C19 107.7(3) . . ?
C20 C18 C19 109.5(3) . . ?
C15 C18 C19 108.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 112.38(19) . . ?
C17 C22 H22A 109.1 . . ?
C24 C22 H22A 109.1 . . ?
C17 C22 H22B 109.1 . . ?
C24 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C24 119.9(2) . . ?
O3 C23 C28 117.70(19) . . ?
C24 C23 C28 122.4(2) . . ?
C23 C24 C25 117.7(2) . . ?
C23 C24 C22 122.4(2) . . ?
C25 C24 C22 119.9(2) . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 117.9(2) . . ?
C25 C26 C29 121.5(2) . . ?
C27 C26 C29 120.6(2) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 117.8(2) . . ?
C27 C28 C33 122.9(2) . . ?
C23 C28 C33 119.3(2) . . ?
C32 C29 C31 110.8(3) . . ?
C32 C29 C30 110.2(3) . . ?
C31 C29 C30 104.5(3) . . ?
C32 C29 C26 109.2(2) . . ?
C31 C29 C26 110.1(2) . . ?
C30 C29 C26 112.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 112.41(18) . . ?
C28 C33 H33A 109.1 . . ?
C35 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C35 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 120.51(19) . . ?
O4 C34 C39 119.70(19) . . ?
C35 C34 C39 119.77(19) . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 C33 117.2(2) . . ?
C34 C35 C33 124.06(19) . . ?
C37 C36 C35 123.1(2) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C36 116.7(2) . . ?
C38 C37 C40 122.4(2) . . ?
C36 C37 C40 120.9(2) . . ?
C37 C38 C39 122.8(2) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C44 117.55(19) . . ?
C34 C39 C44 123.32(19) . . ?
C43 C40 C42 111.1(4) . . ?
C41X C40 C37 117.0(4) . . ?
C43 C40 C37 113.6(3) . . ?
C42 C40 C37 108.4(2) . . ?
C43 C40 C41 108.5(4) . . ?
C42 C40 C41 106.5(3) . . ?
C37 C40 C41 108.4(2) . . ?
C41X C40 C43X 110.4(6) . . ?
C37 C40 C43X 108.5(4) . . ?
C41X C40 C42X 109.9(7) . . ?
C37 C40 C42X 107.0(4) . . ?
C43X C40 C42X 103.1(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C46 116.48(19) . . ?
C39 C44 H44A 108.2 . . ?
C46 C44 H44A 108.2 . . ?
C39 C44 H44B 108.2 . . ?
C46 C44 H44B 108.2 . . ?
H44A C44 H44B 107.3 . . ?
O5 C45 C50 119.1(2) . . ?
O5 C45 C46 118.4(2) . . ?
C50 C45 C46 122.4(2) . . ?
C47 C46 C45 117.6(2) . . ?
C47 C46 C44 121.4(2) . . ?
C45 C46 C44 120.6(2) . . ?
C46 C47 C48 122.2(2) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C49 C48 C47 117.8(2) . . ?
C49 C48 C51 121.1(2) . . ?
C47 C48 C51 121.1(2) . . ?
C50 C49 C48 122.1(2) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C45 118.0(2) . . ?
C49 C50 C55 121.9(2) . . ?
C45 C50 C55 120.0(2) . . ?
C52X C51 C54X 121.2(6) . . ?
C53 C51 C52 120.8(5) . . ?
C52X C51 C48 114.7(4) . . ?
C53 C51 C48 116.2(5) . . ?
C54X C51 C48 114.1(4) . . ?
C52 C51 C48 115.2(4) . . ?
C53 C51 C54 100.4(5) . . ?
C52 C51 C54 95.8(5) . . ?
C48 C51 C54 102.0(3) . . ?
C52X C51 C53X 103.5(5) . . ?
C54X C51 C53X 97.6(4) . . ?
C48 C51 C53X 100.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C50 C55 C57 113.53(19) . . ?
C50 C55 H55A 108.9 . . ?
C57 C55 H55A 108.9 . . ?
C50 C55 H55B 108.9 . . ?
C57 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
O6 C56 C57 121.2(2) . . ?
O6 C56 C61 117.9(2) . . ?
C57 C56 C61 120.8(2) . . ?
C58 C57 C56 117.9(2) . . ?
C58 C57 C55 119.3(2) . . ?
C56 C57 C55 122.8(2) . . ?
C59 C58 C57 122.7(2) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C58 C59 C60 117.7(2) . . ?
C58 C59 C62 123.1(2) . . ?
C60 C59 C62 119.2(2) . . ?
C61 C60 C59 122.1(2) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C60 C61 C56 118.8(2) . . ?
C60 C61 C66 120.4(2) . . ?
C56 C61 C66 120.8(2) . . ?
C59 C62 C64 111.6(2) . . ?
C59 C62 C65 108.6(3) . . ?
C64 C62 C65 108.2(3) . . ?
C59 C62 C63 109.7(3) . . ?
C64 C62 C63 109.1(3) . . ?
C65 C62 C63 109.7(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 113.48(19) . . ?
C61 C66 H66A 108.9 . . ?
C68 C66 H66A 108.9 . . ?
C61 C66 H66B 108.9 . . ?
C68 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O7 C67 C68 119.56(19) . . ?
O7 C67 C72 117.94(19) . . ?
C68 C67 C72 122.5(2) . . ?
C67 C68 C69 117.6(2) . . ?
C67 C68 C66 121.5(2) . . ?
C69 C68 C66 120.8(2) . . ?
C70 C69 C68 122.1(2) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 117.9(2) . . ?
C69 C70 C73 121.6(2) . . ?
C71 C70 C73 120.3(2) . . ?
C72 C71 C70 121.9(2) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C71 C72 C67 118.0(2) . . ?
C71 C72 C77 123.0(2) . . ?
C67 C72 C77 119.0(2) . . ?
C75 C73 C76 109.0(3) . . ?
C75 C73 C74 108.3(3) . . ?
C76 C73 C74 109.0(3) . . ?
C75 C73 C70 111.3(2) . . ?
C76 C73 C70 107.4(2) . . ?
C74 C73 C70 111.8(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 C79 112.08(18) . . ?
C72 C77 H77A 109.2 . . ?
C79 C77 H77A 109.2 . . ?
C72 C77 H77B 109.2 . . ?
C79 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C79 C78 O8 119.53(19) . . ?
C79 C78 C83 120.82(19) . . ?
O8 C78 C83 119.63(19) . . ?
C78 C79 C80 118.3(2) . . ?
C78 C79 C77 124.21(19) . . ?
C80 C79 C77 117.44(19) . . ?
C81 C80 C79 122.9(2) . . ?
C81 C80 H80 118.5 . . ?
C79 C80 H80 118.5 . . ?
C80 C81 C82 116.7(2) . . ?
C80 C81 C84 122.5(2) . . ?
C82 C81 C84 120.8(2) . . ?
C83 C82 C81 123.0(2) . . ?
C83 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C82 C83 C78 118.2(2) . . ?
C82 C83 C88 118.69(19) . . ?
C78 C83 C88 123.07(19) . . ?
C86 C84 C85 109.4(3) . . ?
C86 C84 C81 113.0(2) . . ?
C85 C84 C81 109.63(19) . . ?
C86 C84 C87 108.8(3) . . ?
C85 C84 C87 106.8(2) . . ?
C81 C84 C87 109.1(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 C2 116.33(19) . . ?
C83 C88 H88A 108.2 . . ?
C2 C88 H88A 108.2 . . ?
C83 C88 H88B 108.2 . . ?
C2 C88 H88B 108.2 . . ?
H88A C88 H88B 107.4 . . ?
C89 N1 Ti1 162.62(18) . . ?
N1 C89 C90 179.6(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Ti4 167.93(18) . . ?
N2 C91 C92 175.2(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N3 C93 C94 179.5(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N4 C95 C96 179.2(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 178.1(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 178.7(7) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
N7 C101 C102 169.8(8) . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
N8 C103 C104 176.8(8) . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.7834(16) . ?
Ti1 O1 1.8153(15) . ?
Ti1 O9 1.9668(16) . ?
Ti1 O8 2.1529(15) . ?
Ti1 N1 2.327(2) . ?
Ti1 Br1 2.4484(5) . ?
Ti2 O7 1.7620(15) . ?
Ti2 O10 1.8859(15) . ?
Ti2 O8 1.9490(15) . ?
Ti2 O9 1.9819(16) . ?
Ti2 Br2 2.3871(4) . ?
Ti2 Ti3 3.0257(5) . ?
Ti3 O3 1.7670(15) . ?
Ti3 O9 1.8928(15) . ?
Ti3 O4 1.9458(15) . ?
Ti3 O10 1.9916(16) . ?
Ti3 Br3 2.3752(4) . ?
Ti4 O6 1.7872(16) . ?
Ti4 O5 1.8215(15) . ?
Ti4 O10 1.9636(16) . ?
Ti4 O4 2.2073(15) . ?
Ti4 N2 2.265(2) . ?
Ti4 Br4 2.4468(5) . ?
O1 C1 1.356(3) . ?
O2 C12 1.360(3) . ?
O3 C23 1.362(3) . ?
O4 C34 1.395(2) . ?
O5 C45 1.359(3) . ?
O6 C56 1.359(3) . ?
O7 C67 1.366(3) . ?
O8 C78 1.395(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.391(3) . ?
C2 C88 1.523(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C7 1.549(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(3) . ?
C7 C9 1.501(5) . ?
C7 C10X 1.504(15) . ?
C7 C8 1.531(4) . ?
C7 C10 1.544(4) . ?
C7 C8X 1.560(15) . ?
C7 C9X 1.562(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.405(3) . ?
C12 C13 1.406(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(3) . ?
C15 C18 1.533(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.514(3) . ?
C18 C21 1.531(4) . ?
C18 C20 1.532(5) . ?
C18 C19 1.543(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.390(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(3) . ?
C26 C29 1.536(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.516(3) . ?
C29 C32 1.495(4) . ?
C29 C31 1.526(4) . ?
C29 C30 1.535(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.401(3) . ?
C34 C39 1.406(3) . ?
C35 C36 1.394(3) . ?
C36 C37 1.394(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 C40 1.539(3) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(3) . ?
C40 C41X 1.453(8) . ?
C40 C43 1.492(5) . ?
C40 C42 1.523(5) . ?
C40 C41 1.559(5) . ?
C40 C43X 1.562(8) . ?
C40 C42X 1.575(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.525(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.394(3) . ?
C45 C46 1.400(3) . ?
C46 C47 1.389(3) . ?
C47 C48 1.407(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 C51 1.530(4) . ?
C49 C50 1.391(3) . ?
C49 H49 0.9500 . ?
C50 C55 1.515(3) . ?
C51 C52X 1.398(7) . ?
C51 C53 1.429(8) . ?
C51 C54X 1.488(7) . ?
C51 C52 1.501(6) . ?
C51 C54 1.746(7) . ?
C51 C53X 1.752(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.519(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.405(3) . ?
C56 C61 1.407(3) . ?
C57 C58 1.395(3) . ?
C58 C59 1.393(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(4) . ?
C59 C62 1.533(4) . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C61 C66 1.508(3) . ?
C62 C64 1.535(4) . ?
C62 C65 1.536(5) . ?
C62 C63 1.540(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.515(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.384(3) . ?
C67 C72 1.400(3) . ?
C68 C69 1.401(3) . ?
C69 C70 1.390(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.403(3) . ?
C70 C73 1.539(3) . ?
C71 C72 1.384(3) . ?
C71 H71 0.9500 . ?
C72 C77 1.511(3) . ?
C73 C75 1.516(4) . ?
C73 C76 1.520(4) . ?
C73 C74 1.526(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.520(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.392(3) . ?
C78 C83 1.405(3) . ?
C79 C80 1.399(3) . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.397(3) . ?
C81 C84 1.536(3) . ?
C82 C83 1.390(3) . ?
C82 H82 0.9500 . ?
C83 C88 1.524(3) . ?
C84 C86 1.503(4) . ?
C84 C85 1.510(3) . ?
C84 C87 1.544(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.143(3) . ?
C89 C90 1.460(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.148(3) . ?
C91 C92 1.459(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N3 C93 1.131(4) . ?
C93 C94 1.451(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N4 C95 1.138(5) . ?
C95 C96 1.435(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C97 1.123(5) . ?
C97 C98 1.444(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N6 C99 1.136(6) . ?
C99 C100 1.410(5) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
N7 C101 1.143(10) . ?
C101 C102 1.462(12) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
N8 C103 1.212(9) . ?
C103 C104 1.462(10) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 -57.09(19) . . . . ?
O9 Ti1 O1 C1 83.5(2) . . . . ?
O8 Ti1 O1 C1 113.97(19) . . . . ?
N1 Ti1 O1 C1 23.77(19) . . . . ?
Br1 Ti1 O1 C1 -155.93(17) . . . . ?
O1 Ti1 O2 C12 15.3(4) . . . . ?
O9 Ti1 O2 C12 -143.9(4) . . . . ?
N1 Ti1 O2 C12 -71.5(4) . . . . ?
Br1 Ti1 O2 C12 118.4(4) . . . . ?
O9 Ti3 O3 C23 -106.6(6) . . . . ?
O4 Ti3 O3 C23 39.4(6) . . . . ?
O10 Ti3 O3 C23 -36.4(7) . . . . ?
Br3 Ti3 O3 C23 145.7(6) . . . . ?
Ti2 Ti3 O3 C23 -92.5(6) . . . . ?
O6 Ti4 O5 C45 -59.09(19) . . . . ?
O10 Ti4 O5 C45 82.3(2) . . . . ?
O4 Ti4 O5 C45 113.26(18) . . . . ?
N2 Ti4 O5 C45 23.68(18) . . . . ?
Br4 Ti4 O5 C45 -158.60(17) . . . . ?
O5 Ti4 O6 C56 23.6(4) . . . . ?
O10 Ti4 O6 C56 -135.8(4) . . . . ?
N2 Ti4 O6 C56 -61.0(4) . . . . ?
Br4 Ti4 O6 C56 127.5(4) . . . . ?
O10 Ti2 O7 C67 -97.0(6) . . . . ?
O8 Ti2 O7 C67 51.7(6) . . . . ?
O9 Ti2 O7 C67 -20.9(7) . . . . ?
Br2 Ti2 O7 C67 155.3(6) . . . . ?
Ti3 Ti2 O7 C67 -79.1(6) . . . . ?
O3 Ti3 O9 Ti1 3.86(17) . . . . ?
O4 Ti3 O9 Ti1 -105.52(17) . . . . ?
O10 Ti3 O9 Ti1 -149.60(17) . . . . ?
Br3 Ti3 O9 Ti1 109.00(15) . . . . ?
Ti2 Ti3 O9 Ti1 -160.0(2) . . . . ?
O3 Ti3 O9 Ti2 163.89(8) . . . . ?
O4 Ti3 O9 Ti2 54.51(14) . . . . ?
O10 Ti3 O9 Ti2 10.43(7) . . . . ?
Br3 Ti3 O9 Ti2 -90.97(6) . . . . ?
O7 Ti2 O10 Ti4 9.47(16) . . . . ?
O8 Ti2 O10 Ti4 -103.01(17) . . . . ?
O9 Ti2 O10 Ti4 -139.97(16) . . . . ?
Br2 Ti2 O10 Ti4 115.31(14) . . . . ?
Ti3 Ti2 O10 Ti4 -150.4(2) . . . . ?
O7 Ti2 O10 Ti3 159.89(7) . . . . ?
O8 Ti2 O10 Ti3 47.41(15) . . . . ?
O9 Ti2 O10 Ti3 10.45(7) . . . . ?
Br2 Ti2 O10 Ti3 -94.27(6) . . . . ?
Ti1 O1 C1 C6 85.4(2) . . . . ?
Ti1 O1 C1 C2 -91.2(2) . . . . ?
O1 C1 C2 C3 175.52(19) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
O1 C1 C2 C88 1.3(3) . . . . ?
C6 C1 C2 C88 -175.2(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C88 C2 C3 C4 174.4(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C2 C3 C4 C7 -179.0(2) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C7 C4 C5 C6 178.2(2) . . . . ?
O1 C1 C6 C5 -176.2(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C11 2.8(3) . . . . ?
C2 C1 C6 C11 179.3(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C11 -177.8(2) . . . . ?
C5 C4 C7 C9 -126.9(3) . . . . ?
C3 C4 C7 C9 53.2(3) . . . . ?
C5 C4 C7 C10X 66.2(17) . . . . ?
C3 C4 C7 C10X -113.8(17) . . . . ?
C5 C4 C7 C8 -5.5(4) . . . . ?
C3 C4 C7 C8 174.5(3) . . . . ?
C5 C4 C7 C10 113.1(3) . . . . ?
C3 C4 C7 C10 -66.8(3) . . . . ?
C5 C4 C7 C8X -57.3(15) . . . . ?
C3 C4 C7 C8X 122.7(15) . . . . ?
C5 C4 C7 C9X -166.7(13) . . . . ?
C3 C4 C7 C9X 13.3(13) . . . . ?
C1 C6 C11 C13 -99.7(2) . . . . ?
C5 C6 C11 C13 79.2(3) . . . . ?
Ti1 O2 C12 C17 149.3(3) . . . . ?
Ti1 O2 C12 C13 -31.6(5) . . . . ?
O2 C12 C13 C14 -174.1(2) . . . . ?
C17 C12 C13 C14 5.0(3) . . . . ?
O2 C12 C13 C11 5.8(3) . . . . ?
C17 C12 C13 C11 -175.2(2) . . . . ?
C6 C11 C13 C14 -107.4(2) . . . . ?
C6 C11 C13 C12 72.7(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C11 C13 C14 C15 178.6(2) . . . . ?
C13 C14 C15 C16 -2.9(4) . . . . ?
C13 C14 C15 C18 177.5(2) . . . . ?
C14 C15 C16 C17 4.2(4) . . . . ?
C18 C15 C16 C17 -176.2(2) . . . . ?
C15 C16 C17 C12 -1.0(4) . . . . ?
C15 C16 C17 C22 178.0(2) . . . . ?
O2 C12 C17 C16 175.3(2) . . . . ?
C13 C12 C17 C16 -3.8(3) . . . . ?
O2 C12 C17 C22 -3.7(3) . . . . ?
C13 C12 C17 C22 177.2(2) . . . . ?
C14 C15 C18 C21 -3.8(4) . . . . ?
C16 C15 C18 C21 176.7(3) . . . . ?
C14 C15 C18 C20 117.6(3) . . . . ?
C16 C15 C18 C20 -61.9(3) . . . . ?
C14 C15 C18 C19 -123.1(3) . . . . ?
C16 C15 C18 C19 57.4(3) . . . . ?
C16 C17 C22 C24 -92.4(3) . . . . ?
C12 C17 C22 C24 86.6(3) . . . . ?
Ti3 O3 C23 C24 168.0(5) . . . . ?
Ti3 O3 C23 C28 -14.8(8) . . . . ?
O3 C23 C24 C25 174.89(19) . . . . ?
C28 C23 C24 C25 -2.2(3) . . . . ?
O3 C23 C24 C22 -3.5(3) . . . . ?
C28 C23 C24 C22 179.5(2) . . . . ?
C17 C22 C24 C23 -122.6(2) . . . . ?
C17 C22 C24 C25 59.0(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C22 C24 C25 C26 178.5(2) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C24 C25 C26 C29 -178.8(2) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C29 C26 C27 C28 179.5(2) . . . . ?
C26 C27 C28 C23 -1.3(3) . . . . ?
C26 C27 C28 C33 179.1(2) . . . . ?
O3 C23 C28 C27 -174.34(19) . . . . ?
C24 C23 C28 C27 2.8(3) . . . . ?
O3 C23 C28 C33 5.3(3) . . . . ?
C24 C23 C28 C33 -177.58(19) . . . . ?
C25 C26 C29 C32 113.4(3) . . . . ?
C27 C26 C29 C32 -66.7(3) . . . . ?
C25 C26 C29 C31 -124.7(3) . . . . ?
C27 C26 C29 C31 55.1(3) . . . . ?
C25 C26 C29 C30 -8.9(3) . . . . ?
C27 C26 C29 C30 170.9(2) . . . . ?
C27 C28 C33 C35 97.6(3) . . . . ?
C23 C28 C33 C35 -82.0(2) . . . . ?
Ti3 O4 C34 C35 -64.9(3) . . . . ?
Ti4 O4 C34 C35 108.8(2) . . . . ?
Ti3 O4 C34 C39 116.2(2) . . . . ?
Ti4 O4 C34 C39 -70.1(2) . . . . ?
O4 C34 C35 C36 -178.48(19) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
O4 C34 C35 C33 3.3(3) . . . . ?
C39 C34 C35 C33 -177.8(2) . . . . ?
C28 C33 C35 C36 -77.0(3) . . . . ?
C28 C33 C35 C34 101.3(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C33 C35 C36 C37 177.8(2) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C35 C36 C37 C40 -178.0(2) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C40 C37 C38 C39 178.1(2) . . . . ?
C37 C38 C39 C34 0.3(3) . . . . ?
C37 C38 C39 C44 -176.0(2) . . . . ?
O4 C34 C39 C38 178.63(19) . . . . ?
C35 C34 C39 C38 -0.3(3) . . . . ?
O4 C34 C39 C44 -5.3(3) . . . . ?
C35 C34 C39 C44 175.8(2) . . . . ?
C38 C37 C40 C41X -172.5(7) . . . . ?
C36 C37 C40 C41X 5.9(8) . . . . ?
C38 C37 C40 C43 -10.1(5) . . . . ?
C36 C37 C40 C43 168.3(4) . . . . ?
C38 C37 C40 C42 113.9(3) . . . . ?
C36 C37 C40 C42 -67.6(3) . . . . ?
C38 C37 C40 C41 -130.9(3) . . . . ?
C36 C37 C40 C41 47.6(4) . . . . ?
C38 C37 C40 C43X -46.9(6) . . . . ?
C36 C37 C40 C43X 131.5(6) . . . . ?
C38 C37 C40 C42X 63.7(6) . . . . ?
C36 C37 C40 C42X -117.8(6) . . . . ?
C38 C39 C44 C46 -84.9(2) . . . . ?
C34 C39 C44 C46 99.0(2) . . . . ?
Ti4 O5 C45 C50 83.6(2) . . . . ?
Ti4 O5 C45 C46 -91.4(2) . . . . ?
O5 C45 C46 C47 173.3(2) . . . . ?
C50 C45 C46 C47 -1.5(3) . . . . ?
O5 C45 C46 C44 0.4(3) . . . . ?
C50 C45 C46 C44 -174.4(2) . . . . ?
C39 C44 C46 C47 139.0(2) . . . . ?
C39 C44 C46 C45 -48.4(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C44 C46 C47 C48 172.8(2) . . . . ?
C46 C47 C48 C49 1.6(4) . . . . ?
C46 C47 C48 C51 -176.3(3) . . . . ?
C47 C48 C49 C50 -1.8(4) . . . . ?
C51 C48 C49 C50 176.1(3) . . . . ?
C48 C49 C50 C45 0.4(4) . . . . ?
C48 C49 C50 C55 -177.1(2) . . . . ?
O5 C45 C50 C49 -173.5(2) . . . . ?
C46 C45 C50 C49 1.3(3) . . . . ?
O5 C45 C50 C55 4.1(3) . . . . ?
C46 C45 C50 C55 178.9(2) . . . . ?
C49 C48 C51 C52X -133.1(5) . . . . ?
C47 C48 C51 C52X 44.8(6) . . . . ?
C49 C48 C51 C53 42.9(6) . . . . ?
C47 C48 C51 C53 -139.3(5) . . . . ?
C49 C48 C51 C54X 13.0(6) . . . . ?
C47 C48 C51 C54X -169.2(5) . . . . ?
C49 C48 C51 C52 -167.6(5) . . . . ?
C47 C48 C51 C52 10.2(6) . . . . ?
C49 C48 C51 C54 -65.2(4) . . . . ?
C47 C48 C51 C54 112.6(3) . . . . ?
C49 C48 C51 C53X 116.4(3) . . . . ?
C47 C48 C51 C53X -65.7(4) . . . . ?
C49 C50 C55 C57 76.2(3) . . . . ?
C45 C50 C55 C57 -101.3(2) . . . . ?
Ti4 O6 C56 C57 -36.0(5) . . . . ?
Ti4 O6 C56 C61 145.8(3) . . . . ?
O6 C56 C57 C58 -177.4(2) . . . . ?
C61 C56 C57 C58 0.7(3) . . . . ?
O6 C56 C57 C55 2.0(3) . . . . ?
C61 C56 C57 C55 -179.9(2) . . . . ?
C50 C55 C57 C58 -104.3(3) . . . . ?
C50 C55 C57 C56 76.3(3) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C55 C57 C58 C59 -179.4(2) . . . . ?
C57 C58 C59 C60 -0.8(4) . . . . ?
C57 C58 C59 C62 179.9(3) . . . . ?
C58 C59 C60 C61 1.0(4) . . . . ?
C62 C59 C60 C61 -179.7(3) . . . . ?
C59 C60 C61 C56 -0.3(4) . . . . ?
C59 C60 C61 C66 179.0(2) . . . . ?
O6 C56 C61 C60 177.6(2) . . . . ?
C57 C56 C61 C60 -0.6(3) . . . . ?
O6 C56 C61 C66 -1.7(3) . . . . ?
C57 C56 C61 C66 -179.8(2) . . . . ?
C58 C59 C62 C64 -2.0(5) . . . . ?
C60 C59 C62 C64 178.7(3) . . . . ?
C58 C59 C62 C65 -121.2(3) . . . . ?
C60 C59 C62 C65 59.5(4) . . . . ?
C58 C59 C62 C63 119.0(3) . . . . ?
C60 C59 C62 C63 -60.3(4) . . . . ?
C60 C61 C66 C68 -97.5(3) . . . . ?
C56 C61 C66 C68 81.7(3) . . . . ?
Ti2 O7 C67 C68 156.8(5) . . . . ?
Ti2 O7 C67 C72 -25.2(7) . . . . ?
O7 C67 C68 C69 177.09(19) . . . . ?
C72 C67 C68 C69 -0.7(3) . . . . ?
O7 C67 C68 C66 -0.2(3) . . . . ?
C72 C67 C68 C66 -178.0(2) . . . . ?
C61 C66 C68 C67 -125.2(2) . . . . ?
C61 C66 C68 C69 57.6(3) . . . . ?
C67 C68 C69 C70 0.4(3) . . . . ?
C66 C68 C69 C70 177.7(2) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C68 C69 C70 C73 -175.2(2) . . . . ?
C69 C70 C71 C72 -0.6(3) . . . . ?
C73 C70 C71 C72 174.9(2) . . . . ?
C70 C71 C72 C67 0.3(3) . . . . ?
C70 C71 C72 C77 -177.1(2) . . . . ?
O7 C67 C72 C71 -177.46(19) . . . . ?
C68 C67 C72 C71 0.4(3) . . . . ?
O7 C67 C72 C77 0.0(3) . . . . ?
C68 C67 C72 C77 177.9(2) . . . . ?
C69 C70 C73 C75 -144.5(3) . . . . ?
C71 C70 C73 C75 40.2(3) . . . . ?
C69 C70 C73 C76 96.2(3) . . . . ?
C71 C70 C73 C76 -79.1(3) . . . . ?
C69 C70 C73 C74 -23.3(3) . . . . ?
C71 C70 C73 C74 161.4(3) . . . . ?
C71 C72 C77 C79 102.2(2) . . . . ?
C67 C72 C77 C79 -75.1(2) . . . . ?
Ti2 O8 C78 C79 -67.4(3) . . . . ?
Ti1 O8 C78 C79 108.0(2) . . . . ?
Ti2 O8 C78 C83 114.2(2) . . . . ?
Ti1 O8 C78 C83 -70.4(2) . . . . ?
O8 C78 C79 C80 179.98(19) . . . . ?
C83 C78 C79 C80 -1.6(3) . . . . ?
O8 C78 C79 C77 -0.6(3) . . . . ?
C83 C78 C79 C77 177.8(2) . . . . ?
C72 C77 C79 C78 105.7(2) . . . . ?
C72 C77 C79 C80 -74.9(2) . . . . ?
C78 C79 C80 C81 2.4(3) . . . . ?
C77 C79 C80 C81 -177.0(2) . . . . ?
C79 C80 C81 C82 -1.5(3) . . . . ?
C79 C80 C81 C84 179.3(2) . . . . ?
C80 C81 C82 C83 -0.3(3) . . . . ?
C84 C81 C82 C83 178.9(2) . . . . ?
C81 C82 C83 C78 1.0(3) . . . . ?
C81 C82 C83 C88 -176.5(2) . . . . ?
C79 C78 C83 C82 0.0(3) . . . . ?
O8 C78 C83 C82 178.39(19) . . . . ?
C79 C78 C83 C88 177.4(2) . . . . ?
O8 C78 C83 C88 -4.2(3) . . . . ?
C80 C81 C84 C86 -3.7(4) . . . . ?
C82 C81 C84 C86 177.2(3) . . . . ?
C80 C81 C84 C85 118.6(3) . . . . ?
C82 C81 C84 C85 -60.5(3) . . . . ?
C80 C81 C84 C87 -124.8(3) . . . . ?
C82 C81 C84 C87 56.1(3) . . . . ?
C82 C83 C88 C2 -83.8(3) . . . . ?
C78 C83 C88 C2 98.8(2) . . . . ?
C3 C2 C88 C83 135.7(2) . . . . ?
C1 C2 C88 C83 -50.3(3) . . . . ?
