#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:49:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557161.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_1557161
loop_
_publ_author_name
'Sun, Ziyue'
'Zhao, Yanxia'
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Bedwell, Elizabeth V.'
'Zahra, Khadisha'
'Walton, Alex'
'Redshaw, Carl'
_publ_section_title
;
 Use of titanocalix[4]arenes in the ring opening polymerization of cyclic
 esters
;
_journal_issue                   6
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1619
_journal_page_last               1639
_journal_paper_doi               10.1039/C9CY02571E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety
'C1125 H165 Cl O11 Ti2, 2.85(C2 H3 N), 0.43(H2 O)'
_chemical_formula_sum            'C130.71 H174.42 Cl N2.85 O11.43 Ti2'
_chemical_formula_weight         2099.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                102.481(2)
_cell_angle_beta                 91.495(2)
_cell_angle_gamma                101.593(2)
_cell_formula_units_Z            2
_cell_length_a                   16.3253(4)
_cell_length_b                   17.3213(3)
_cell_length_c                   23.5069(3)
_cell_measurement_reflns_used    25377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0010
_cell_measurement_theta_min      1.5870
_cell_volume                     6340.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 
goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            152246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.502
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2262
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         29067
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0718
_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)+(0.0970P)²+5.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17105
_reflns_number_total             29067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cy02571e2.cif
_cod_data_source_block           11
_cod_depositor_comments
;Adding full bibliography for 1557155--1557164.cif.

 Adding full bibliography for 1557155--1557164.cif.
;
_cod_database_code               1557161
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.31133(3) 0.56460(3) 0.80176(2) 0.02343(13) Uani 1 1 d . . . . .
Cl1 Cl 0.22185(9) 0.44829(9) 0.84249(7) 0.0300(5) Uani 0.568(3) 1 d . U P A 1
O9 O 0.2593(2) 0.4747(2) 0.73586(19) 0.0234(8) Uani 0.568(3) 1 d . U P A 1
H9 H 0.267539 0.483077 0.697604 0.028 Uiso 0.568(3) 1 calc R U P A 1
N1 N 0.2500(3) 0.4920(4) 0.6195(2) 0.0470(14) Uani 0.568(3) 1 d . U P A 1
C126 C 0.2282(4) 0.4684(4) 0.5707(3) 0.0501(17) Uani 0.568(3) 1 d . U P A 1
C127 C 0.2019(4) 0.4386(4) 0.5101(3) 0.0414(15) Uani 0.568(3) 1 d . U P A 1
H12Q H 0.247872 0.455823 0.486599 0.062 Uiso 0.568(3) 1 calc R U P A 1
H12R H 0.153366 0.460157 0.500864 0.062 Uiso 0.568(3) 1 calc R U P A 1
H12S H 0.186494 0.379380 0.501358 0.062 Uiso 0.568(3) 1 calc R U P A 1
Cl1X Cl 0.27521(12) 0.48275(11) 0.70100(10) 0.0308(6) Uani 0.432(3) 1 d . U P A
2
O9X O 0.2382(3) 0.4650(3) 0.8091(2) 0.0246(11) Uani 0.432(3) 1 d . U P A 2
H9X H 0.222710 0.460691 0.847182 0.029 Uiso 0.432(3) 1 calc R U P A 2
O13 O 0.1726(4) 0.4383(4) 0.9128(3) 0.061(2) Uani 0.432(3) 1 d . . P A 2
Ti2 Ti 0.19204(3) 0.36934(3) 0.74217(2) 0.02402(13) Uani 1 1 d . . . . .
O1 O 0.06368(12) 0.41550(12) 0.73590(9) 0.0264(5) Uani 1 1 d . . . . .
O2 O 0.12503(15) 0.30300(16) 0.77803(13) 0.0504(7) Uani 1 1 d . . . . .
O3 O 0.27497(12) 0.31187(12) 0.73924(9) 0.0253(4) Uani 1 1 d . . . . .
O4 O 0.15737(13) 0.33258(14) 0.66618(9) 0.0351(5) Uani 1 1 d . . . . .
O5 O 0.42941(12) 0.50589(12) 0.81507(8) 0.0234(4) Uani 1 1 d . . . . .
O6 O 0.33694(12) 0.60250(12) 0.87952(8) 0.0243(4) Uani 1 1 d . . . . .
O7 O 0.23529(13) 0.62966(12) 0.80105(9) 0.0267(5) Uani 1 1 d . . . . .
O8 O 0.39081(14) 0.62266(14) 0.76689(10) 0.0349(5) Uani 1 1 d . . . . .
C1 C -0.00708(18) 0.35290(18) 0.71251(13) 0.0252(6) Uani 1 1 d . . . . .
C2 C -0.02643(18) 0.33194(18) 0.65245(13) 0.0246(6) Uani 1 1 d . . . . .
C3 C -0.09538(18) 0.26932(19) 0.63047(14) 0.0271(7) Uani 1 1 d . . . . .
H3 H -0.109468 0.255086 0.589536 0.032 Uiso 1 1 calc R U . . .
C4 C -0.14396(18) 0.22722(18) 0.66546(14) 0.0271(7) Uani 1 1 d . . . . .
C5 C -0.12011(18) 0.24811(18) 0.72505(13) 0.0260(6) Uani 1 1 d . . . . .
H5 H -0.151495 0.218833 0.749971 0.031 Uiso 1 1 calc R U . . .
C6 C -0.05213(18) 0.31016(18) 0.74955(13) 0.0255(6) Uani 1 1 d . . . . .
C7 C -0.2190(2) 0.15769(19) 0.64100(15) 0.0324(7) Uani 1 1 d . . . . .
C8 C -0.2446(2) 0.1552(3) 0.57721(16) 0.0501(10) Uani 1 1 d . . . . .
H8A H -0.199010 0.143178 0.552706 0.075 Uiso 1 1 calc R U . . .
H8B H -0.255760 0.207724 0.574264 0.075 Uiso 1 1 calc R U . . .
H8C H -0.295222 0.112994 0.563922 0.075 Uiso 1 1 calc R U . . .
C9 C -0.2952(2) 0.1678(2) 0.67638(16) 0.0372(8) Uani 1 1 d . . . . .
H9A H -0.342560 0.123045 0.660193 0.056 Uiso 1 1 calc R U . . .
H9B H -0.310308 0.219206 0.674370 0.056 Uiso 1 1 calc R U . . .
H9C H -0.281478 0.167753 0.717198 0.056 Uiso 1 1 calc R U . . .
C10 C -0.1958(2) 0.0777(2) 0.6452(2) 0.0501(10) Uani 1 1 d . . . . .
H10A H -0.150008 0.068434 0.620276 0.075 Uiso 1 1 calc R U . . .
H10B H -0.244742 0.033358 0.632340 0.075 Uiso 1 1 calc R U . . .
H10C H -0.177903 0.080192 0.685821 0.075 Uiso 1 1 calc R U . . .
C11 C -0.0291(2) 0.3250(2) 0.81451(13) 0.0294(7) Uani 1 1 d . . . . .
H11A H 0.009829 0.378282 0.827356 0.035 Uiso 1 1 calc R U . . .
H11B H -0.080414 0.327323 0.835755 0.035 Uiso 1 1 calc R U . . .
C12 C 0.09184(19) 0.25605(19) 0.81366(14) 0.0297(7) Uani 1 1 d . . . . .
C13 C 0.01149(19) 0.2610(2) 0.83087(13) 0.0282(7) Uani 1 1 d . . . . .
C14 C -0.0263(2) 0.2083(2) 0.86351(14) 0.0394(8) Uani 1 1 d . . . . .
H14 H -0.081509 0.210442 0.874662 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0134(2) 0.1521(3) 0.88075(16) 0.0460(9) Uani 1 1 d . . . . .
C16 C 0.0963(2) 0.1538(2) 0.86595(14) 0.0365(8) Uani 1 1 d . . . . .
H16 H 0.125789 0.118137 0.878985 0.044 Uiso 1 1 calc R U . . .
C17 C 0.13688(19) 0.20519(19) 0.83325(13) 0.0276(7) Uani 1 1 d . . . . .
C18 C -0.0322(3) 0.0919(4) 0.9145(2) 0.0736(13) Uani 1 1 d D U . . .
C19 C -0.1152(5) 0.0508(6) 0.8839(4) 0.076(2) Uani 0.706(10) 1 d D U P B 1
H19A H -0.147154 0.091438 0.879000 0.114 Uiso 0.706(10) 1 calc R U P B 1
H19B H -0.107375 0.018589 0.845482 0.114 Uiso 0.706(10) 1 calc R U P B 1
H19C H -0.145881 0.015281 0.907038 0.114 Uiso 0.706(10) 1 calc R U P B 1
C20 C -0.0438(6) 0.1425(7) 0.9764(3) 0.105(3) Uani 0.706(10) 1 d D U P B 1
H20A H 0.011297 0.169377 0.996309 0.158 Uiso 0.706(10) 1 calc R U P B 1
H20B H -0.075968 0.183215 0.972233 0.158 Uiso 0.706(10) 1 calc R U P B 1
H20C H -0.073964 0.106419 0.999381 0.158 Uiso 0.706(10) 1 calc R U P B 1
C21 C 0.0201(5) 0.0311(7) 0.9232(6) 0.116(4) Uani 0.706(10) 1 d D U P B 1
H21A H 0.074396 0.060003 0.943452 0.174 Uiso 0.706(10) 1 calc R U P B 1
H21B H -0.009532 -0.004620 0.946636 0.174 Uiso 0.706(10) 1 calc R U P B 1
H21C H 0.028974 -0.001311 0.885080 0.174 Uiso 0.706(10) 1 calc R U P B 1
C19X C -0.1280(8) 0.0860(17) 0.9143(11) 0.089(6) Uani 0.294(10) 1 d D U P B 2
H19D H -0.151544 0.077257 0.874115 0.134 Uiso 0.294(10) 1 calc R U P B 2
H19E H -0.153769 0.040614 0.931125 0.134 Uiso 0.294(10) 1 calc R U P B 2
H19F H -0.139379 0.136369 0.937664 0.134 Uiso 0.294(10) 1 calc R U P B 2
C20X C 0.0086(12) 0.1052(14) 0.9743(7) 0.092(6) Uani 0.294(10) 1 d D U P B 2
H20D H -0.022063 0.065789 0.994602 0.138 Uiso 0.294(10) 1 calc R U P B 2
H20E H 0.066709 0.098562 0.971501 0.138 Uiso 0.294(10) 1 calc R U P B 2
H20F H 0.008079 0.160095 0.996216 0.138 Uiso 0.294(10) 1 calc R U P B 2
C21X C -0.0277(14) 0.0031(9) 0.8824(9) 0.095(5) Uani 0.294(10) 1 d D U P B 2
H21D H -0.053797 -0.008915 0.842562 0.143 Uiso 0.294(10) 1 calc R U P B 2
H21E H 0.031088 -0.001642 0.880826 0.143 Uiso 0.294(10) 1 calc R U P B 2
H21F H -0.057515 -0.035317 0.903773 0.143 Uiso 0.294(10) 1 calc R U P B 2
C22 C 0.22857(19) 0.2103(2) 0.82113(13) 0.0296(7) Uani 1 1 d . . . . .
H22A H 0.253192 0.179466 0.845467 0.036 Uiso 1 1 calc R U . . .
H22B H 0.258622 0.267527 0.833258 0.036 Uiso 1 1 calc R U . . .
C23 C 0.26169(18) 0.22945(18) 0.71906(13) 0.0251(6) Uani 1 1 d . . . . .
C24 C 0.24323(18) 0.17813(19) 0.75758(13) 0.0267(7) Uani 1 1 d . . . . .
C25 C 0.23877(19) 0.09589(19) 0.73684(14) 0.0297(7) Uani 1 1 d . . . . .
H25 H 0.228200 0.061241 0.763304 0.036 Uiso 1 1 calc R U . . .
C26 C 0.24918(19) 0.06219(19) 0.67878(14) 0.0295(7) Uani 1 1 d . . . . .
C27 C 0.26188(18) 0.11438(19) 0.64143(14) 0.0272(7) Uani 1 1 d . . . . .
H27 H 0.266969 0.092510 0.601304 0.033 Uiso 1 1 calc R U . . .
C28 C 0.26757(18) 0.19725(19) 0.65959(13) 0.0259(6) Uani 1 1 d . . . . .
C29 C 0.2525(2) -0.0275(2) 0.65892(15) 0.0339(7) Uani 1 1 d . . . . .
C30 C 0.1890(2) -0.0800(2) 0.68927(17) 0.0448(9) Uani 1 1 d . . . . .
H30A H 0.205731 -0.067609 0.731144 0.067 Uiso 1 1 calc R U . . .
H30B H 0.187412 -0.137250 0.672472 0.067 Uiso 1 1 calc R U . . .
H30C H 0.133304 -0.068631 0.683608 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3411(2) -0.0370(2) 0.67550(19) 0.0474(9) Uani 1 1 d . . . . .
H31A H 0.382246 -0.004010 0.656104 0.071 Uiso 1 1 calc R U . . .
H31B H 0.344561 -0.093930 0.663050 0.071 Uiso 1 1 calc R U . . .
H31C H 0.352858 -0.019083 0.717937 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2353(3) -0.0575(2) 0.59244(16) 0.0457(9) Uani 1 1 d . . . . .
H32A H 0.181088 -0.047552 0.580557 0.069 Uiso 1 1 calc R U . . .
H32B H 0.234097 -0.115654 0.581467 0.069 Uiso 1 1 calc R U . . .
H32C H 0.279710 -0.028520 0.572875 0.069 Uiso 1 1 calc R U . . .
C33 C 0.28063(18) 0.24986(19) 0.61555(13) 0.0254(6) Uani 1 1 d . . . . .
H33A H 0.308331 0.305476 0.636258 0.030 Uiso 1 1 calc R U . . .
H33B H 0.319299 0.229391 0.587132 0.030 Uiso 1 1 calc R U . . .
C34 C 0.14611(18) 0.29920(18) 0.60898(13) 0.0250(6) Uani 1 1 d . . . . .
C35 C 0.20156(18) 0.25368(18) 0.58224(13) 0.0244(6) Uani 1 1 d . . . . .
C36 C 0.1841(2) 0.21629(19) 0.52340(13) 0.0294(7) Uani 1 1 d . . . . .
H36 H 0.221518 0.185248 0.504490 0.035 Uiso 1 1 calc R U . . .
C37 C 0.1137(2) 0.2225(2) 0.49093(14) 0.0333(7) Uani 1 1 d . . . . .
C38 C 0.0624(2) 0.2725(2) 0.51939(14) 0.0327(7) Uani 1 1 d . . . . .
H38 H 0.015388 0.279504 0.497971 0.039 Uiso 1 1 calc R U . . .
C39 C 0.07815(18) 0.31174(18) 0.57748(13) 0.0252(6) Uani 1 1 d . . . . .
C40 C 0.0893(2) 0.1744(3) 0.42792(15) 0.0462(9) Uani 1 1 d . . . . .
C41 C 0.0774(3) 0.2323(3) 0.38840(18) 0.0770(16) Uani 1 1 d . . . . .
H41A H 0.067085 0.202046 0.347640 0.116 Uiso 1 1 calc R U . . .
H41B H 0.128119 0.274997 0.392398 0.116 Uiso 1 1 calc R U . . .
H41C H 0.029467 0.256740 0.400045 0.116 Uiso 1 1 calc R U . . .
C42 C 0.0076(3) 0.1135(3) 0.4273(2) 0.0800(17) Uani 1 1 d . . . . .
H42A H 0.015606 0.076935 0.452485 0.120 Uiso 1 1 calc R U . . .
H42B H -0.008939 0.082047 0.387247 0.120 Uiso 1 1 calc R U . . .
H42C H -0.036340 0.142199 0.441624 0.120 Uiso 1 1 calc R U . . .
C43 C 0.1560(2) 0.1291(2) 0.40248(16) 0.0457(9) Uani 1 1 d . . . . .
H43A H 0.164179 0.090633 0.426044 0.069 Uiso 1 1 calc R U . . .
H43B H 0.208891 0.167844 0.402881 0.069 Uiso 1 1 calc R U . . .
H43C H 0.137637 0.099771 0.362205 0.069 Uiso 1 1 calc R U . . .
C44 C 0.02643(19) 0.36862(18) 0.60897(14) 0.0276(7) Uani 1 1 d . . . . .
H44A H -0.010691 0.381641 0.580041 0.033 Uiso 1 1 calc R U . . .
H44B H 0.064197 0.419700 0.629774 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0450(2) 0.4921(2) 0.76678(18) 0.0434(9) Uani 1 1 d . . . . .
H45A H 0.082283 0.512776 0.803091 0.052 Uiso 1 1 calc R U . . .
H45B H -0.013456 0.481839 0.778127 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0553(2) 0.5546(2) 0.73271(17) 0.0461(9) Uani 1 1 d . . . . .
H46A H 0.014778 0.536597 0.697994 0.055 Uiso 1 1 calc R U . . .
H46B H 0.112565 0.563009 0.718996 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0409(2) 0.6344(2) 0.76992(19) 0.0491(10) Uani 1 1 d . . . . .
H47A H 0.077950 0.649509 0.806366 0.059 Uiso 1 1 calc R U . . .
H47B H -0.017858 0.626818 0.780792 0.059 Uiso 1 1 calc R U . . .
C48 C 0.0589(3) 0.7037(2) 0.7369(2) 0.0616(12) Uani 1 1 d . . . . .
H48A H 0.116978 0.709872 0.724743 0.074 Uiso 1 1 calc R U . . .
H48B H 0.020342 0.689476 0.701253 0.074 Uiso 1 1 calc R U . . .
C49 C 0.0476(4) 0.7836(3) 0.7749(3) 0.0808(16) Uani 1 1 d . . . . .
H49A H -0.009339 0.777117 0.788014 0.121 Uiso 1 1 calc R U . . .
H49B H 0.056767 0.825412 0.752222 0.121 Uiso 1 1 calc R U . . .
H49C H 0.088280 0.799546 0.808986 0.121 Uiso 1 1 calc R U . . .
C50 C 0.49637(17) 0.55761(18) 0.85242(12) 0.0226(6) Uani 1 1 d . . . . .
C51 C 0.56050(18) 0.60531(18) 0.82940(13) 0.0247(6) Uani 1 1 d . . . . .
C52 C 0.62645(19) 0.65340(18) 0.86768(14) 0.0292(7) Uani 1 1 d . . . . .
H52 H 0.671747 0.684217 0.852242 0.035 Uiso 1 1 calc R U . . .
C53 C 0.6292(2) 0.65850(19) 0.92742(14) 0.0307(7) Uani 1 1 d . . . . .
C54 C 0.56108(19) 0.61417(19) 0.94864(13) 0.0275(7) Uani 1 1 d . . . . .
H54 H 0.559693 0.619280 0.989646 0.033 Uiso 1 1 calc R U . . .
C55 C 0.49461(18) 0.56244(18) 0.91217(12) 0.0236(6) Uani 1 1 d . . . . .
C56 C 0.7040(2) 0.7115(2) 0.96818(17) 0.0460(9) Uani 1 1 d D U . . .
C57 C 0.7193(5) 0.7972(3) 0.9572(3) 0.066(2) Uani 0.667(7) 1 d D U P C 1
H57A H 0.725289 0.794487 0.915439 0.100 Uiso 0.667(7) 1 calc R U P C 1
H57B H 0.671621 0.821804 0.969316 0.100 Uiso 0.667(7) 1 calc R U P C 1
H57C H 0.770573 0.830018 0.979651 0.100 Uiso 0.667(7) 1 calc R U P C 1
C58 C 0.7835(3) 0.6780(4) 0.9470(3) 0.0584(19) Uani 0.667(7) 1 d D U P C 1
H58A H 0.788758 0.678315 0.905587 0.088 Uiso 0.667(7) 1 calc R U P C 1
H58B H 0.833725 0.712245 0.970002 0.088 Uiso 0.667(7) 1 calc R U P C 1
H58C H 0.777413 0.622506 0.952122 0.088 Uiso 0.667(7) 1 calc R U P C 1
C59 C 0.6945(4) 0.7117(5) 1.0300(3) 0.074(2) Uani 0.667(7) 1 d D U P C 1
H59A H 0.684908 0.656099 1.035254 0.111 Uiso 0.667(7) 1 calc R U P C 1
H59B H 0.745571 0.743753 1.053244 0.111 Uiso 0.667(7) 1 calc R U P C 1
H59C H 0.646618 0.735539 1.042909 0.111 Uiso 0.667(7) 1 calc R U P C 1
C57X C 0.7718(9) 0.7586(11) 0.9414(6) 0.089(5) Uani 0.333(7) 1 d D U P C 2
H57D H 0.815550 0.789699 0.971729 0.134 Uiso 0.333(7) 1 calc R U P C 2
H57E H 0.795887 0.721668 0.912210 0.134 Uiso 0.333(7) 1 calc R U P C 2
H57F H 0.749019 0.795760 0.922529 0.134 Uiso 0.333(7) 1 calc R U P C 2
C58X C 0.7360(8) 0.6598(7) 1.0084(6) 0.063(4) Uani 0.333(7) 1 d D U P C 2
H58D H 0.687972 0.630264 1.024638 0.094 Uiso 0.333(7) 1 calc R U P C 2
H58E H 0.765431 0.621256 0.985194 0.094 Uiso 0.333(7) 1 calc R U P C 2
H58F H 0.774300 0.695848 1.040324 0.094 Uiso 0.333(7) 1 calc R U P C 2
C59X C 0.6684(8) 0.7751(7) 1.0153(5) 0.062(4) Uani 0.333(7) 1 d D U P C 2
H59D H 0.623013 0.746296 1.034195 0.093 Uiso 0.333(7) 1 calc R U P C 2
H59E H 0.713425 0.805787 1.044747 0.093 Uiso 0.333(7) 1 calc R U P C 2
H59F H 0.646796 0.812368 0.995804 0.093 Uiso 0.333(7) 1 calc R U P C 2
C60 C 0.42315(18) 0.51515(19) 0.93753(12) 0.0248(6) Uani 1 1 d . . . . .
H60A H 0.446537 0.489438 0.966126 0.030 Uiso 1 1 calc R U . . .
H60B H 0.391411 0.471266 0.905765 0.030 Uiso 1 1 calc R U . . .
C61 C 0.31752(18) 0.60145(18) 0.93515(12) 0.0242(6) Uani 1 1 d . . . . .
C62 C 0.36262(18) 0.56354(18) 0.96750(13) 0.0256(6) Uani 1 1 d . . . . .
C63 C 0.34465(19) 0.56400(19) 1.02493(13) 0.0281(7) Uani 1 1 d . . . . .
H63 H 0.376358 0.539245 1.047367 0.034 Uiso 1 1 calc R U . . .
C64 C 0.28152(19) 0.59968(19) 1.05057(13) 0.0276(7) Uani 1 1 d . . . . .
C65 C 0.23539(19) 0.63387(19) 1.01578(13) 0.0282(7) Uani 1 1 d . . . . .
H65 H 0.191361 0.657609 1.032403 0.034 Uiso 1 1 calc R U . . .
C66 C 0.25043(19) 0.63503(18) 0.95826(13) 0.0261(6) Uani 1 1 d . . . . .
C67 C 0.2607(2) 0.6000(2) 1.11354(13) 0.0319(7) Uani 1 1 d . . . . .
C68 C 0.3205(2) 0.5623(3) 1.14455(14) 0.0435(9) Uani 1 1 d . . . . .
H68A H 0.316899 0.506124 1.123574 0.065 Uiso 1 1 calc R U . . .
H68B H 0.304832 0.563369 1.184649 0.065 Uiso 1 1 calc R U . . .
H68C H 0.377973 0.593079 1.145329 0.065 Uiso 1 1 calc R U . . .
C69 C 0.1710(2) 0.5514(2) 1.11421(15) 0.0380(8) Uani 1 1 d . . . . .
H69A H 0.131685 0.573890 1.093751 0.057 Uiso 1 1 calc R U . . .
H69B H 0.156407 0.554508 1.154709 0.057 Uiso 1 1 calc R U . . .
H69C H 0.167637 0.494699 1.094589 0.057 Uiso 1 1 calc R U . . .
C70 C 0.2675(2) 0.6876(2) 1.14803(15) 0.0413(9) Uani 1 1 d . . . . .
H70A H 0.324527 0.718680 1.147299 0.062 Uiso 1 1 calc R U . . .
H70B H 0.254852 0.687626 1.188559 0.062 Uiso 1 1 calc R U . . .
H70C H 0.227467 0.712223 1.130192 0.062 Uiso 1 1 calc R U . . .
C71 C 0.19186(19) 0.66317(19) 0.91991(14) 0.0292(7) Uani 1 1 d . . . . .
H71A H 0.162779 0.615668 0.889677 0.035 Uiso 1 1 calc R U . . .
H71B H 0.148632 0.683174 0.944296 0.035 Uiso 1 1 calc R U . . .
C72 C 0.25204(19) 0.70912(18) 0.83168(13) 0.0275(7) Uani 1 1 d . . . . .
C73 C 0.23139(19) 0.72838(19) 0.88967(14) 0.0286(7) Uani 1 1 d . . . . .
C74 C 0.2487(2) 0.8091(2) 0.91951(15) 0.0334(7) Uani 1 1 d . . . . .
H74 H 0.234205 0.822087 0.958801 0.040 Uiso 1 1 calc R U . . .
C75 C 0.2862(2) 0.8713(2) 0.89423(15) 0.0364(8) Uani 1 1 d . . . . .
C76 C 0.3065(2) 0.8498(2) 0.83665(15) 0.0354(8) Uani 1 1 d . . . . .
H76 H 0.331845 0.891309 0.818123 0.042 Uiso 1 1 calc R U . . .
C77 C 0.2911(2) 0.7703(2) 0.80538(14) 0.0314(7) Uani 1 1 d . . . . .
C78 C 0.3045(3) 0.9601(2) 0.92735(18) 0.0509(9) Uani 1 1 d D U . . .
C79 C 0.2809(9) 0.9710(6) 0.9916(4) 0.082(3) Uani 0.533(8) 1 d D U P D 1
H79A H 0.307537 0.936632 1.010959 0.123 Uiso 0.533(8) 1 calc R U P D 1
H79B H 0.300308 1.027729 1.012106 0.123 Uiso 0.533(8) 1 calc R U P D 1
H79C H 0.219873 0.955503 0.992462 0.123 Uiso 0.533(8) 1 calc R U P D 1
C80 C 0.2664(8) 1.0103(6) 0.8954(5) 0.088(4) Uani 0.533(8) 1 d D U P D 1
H80A H 0.279253 1.066570 0.917689 0.132 Uiso 0.533(8) 1 calc R U P D 1
H80B H 0.289144 1.007227 0.857030 0.132 Uiso 0.533(8) 1 calc R U P D 1
H80C H 0.205483 0.990300 0.890401 0.132 Uiso 0.533(8) 1 calc R U P D 1
C81 C 0.4022(5) 0.9908(5) 0.9320(5) 0.072(3) Uani 0.533(8) 1 d D U P D 1
H81A H 0.428731 0.958245 0.953064 0.109 Uiso 0.533(8) 1 calc R U P D 1
H81B H 0.422195 0.985841 0.892673 0.109 Uiso 0.533(8) 1 calc R U P D 1
H81C H 0.416643 1.047679 0.953096 0.109 Uiso 0.533(8) 1 calc R U P D 1
C79X C 0.3430(10) 0.9710(7) 0.9859(5) 0.081(4) Uani 0.467(8) 1 d D U P D 2
H79D H 0.353782 1.028377 1.005588 0.122 Uiso 0.467(8) 1 calc R U P D 2
H79E H 0.305153 0.939366 1.008120 0.122 Uiso 0.467(8) 1 calc R U P D 2
H79F H 0.396049 0.952557 0.983301 0.122 Uiso 0.467(8) 1 calc R U P D 2
C80X C 0.2166(6) 0.9841(6) 0.9307(6) 0.071(3) Uani 0.467(8) 1 d D U P D 2
H80D H 0.191274 0.976498 0.891080 0.107 Uiso 0.467(8) 1 calc R U P D 2
H80E H 0.179991 0.949788 0.951951 0.107 Uiso 0.467(8) 1 calc R U P D 2
H80F H 0.223647 1.040912 0.951148 0.107 Uiso 0.467(8) 1 calc R U P D 2
C81X C 0.3514(8) 1.0166(6) 0.8907(5) 0.078(4) Uani 0.467(8) 1 d D U P D 2
H81D H 0.321527 1.005361 0.852154 0.117 Uiso 0.467(8) 1 calc R U P D 2
H81E H 0.354164 1.073063 0.910603 0.117 Uiso 0.467(8) 1 calc R U P D 2
H81F H 0.408407 1.007306 0.886138 0.117 Uiso 0.467(8) 1 calc R U P D 2
C82 C 0.3225(2) 0.7516(2) 0.74478(14) 0.0344(8) Uani 1 1 d . . . . .
H82A H 0.292564 0.697072 0.723361 0.041 Uiso 1 1 calc R U . . .
H82B H 0.310471 0.791337 0.722858 0.041 Uiso 1 1 calc R U . . .
C83 C 0.4452(2) 0.6886(2) 0.75887(14) 0.0318(7) Uani 1 1 d . . . . .
C84 C 0.4154(2) 0.7547(2) 0.74844(13) 0.0326(7) Uani 1 1 d . . . . .
C85 C 0.4741(2) 0.8233(2) 0.74438(14) 0.0357(8) Uani 1 1 d . . . . .
H85 H 0.454630 0.869031 0.738026 0.043 Uiso 1 1 calc R U . . .
C86 C 0.5607(2) 0.8278(2) 0.74923(14) 0.0346(8) Uani 1 1 d . . . . .
C87 C 0.5870(2) 0.7574(2) 0.75525(13) 0.0333(7) Uani 1 1 d . . . . .
H87 H 0.645206 0.757607 0.756501 0.040 Uiso 1 1 calc R U . . .
C88 C 0.5309(2) 0.6878(2) 0.75942(13) 0.0302(7) Uani 1 1 d . . . . .
C89 C 0.6227(2) 0.9075(2) 0.75119(16) 0.0421(9) Uani 1 1 d . . . . .
C90 C 0.6213(4) 0.9634(3) 0.8102(2) 0.0852(17) Uani 1 1 d . . . . .
H90A H 0.563510 0.968328 0.817397 0.128 Uiso 1 1 calc R U . . .
H90B H 0.655795 1.016865 0.810746 0.128 Uiso 1 1 calc R U . . .
H90C H 0.643731 0.941138 0.840771 0.128 Uiso 1 1 calc R U . . .
C91 C 0.5969(4) 0.9489(3) 0.7046(2) 0.0817(17) Uani 1 1 d . . . . .
H91A H 0.542159 0.962401 0.712316 0.122 Uiso 1 1 calc R U . . .
H91B H 0.593222 0.912308 0.666043 0.122 Uiso 1 1 calc R U . . .
H91C H 0.638725 0.998471 0.705552 0.122 Uiso 1 1 calc R U . . .
C92 C 0.7109(3) 0.8964(3) 0.7419(3) 0.0841(18) Uani 1 1 d . . . . .
H92A H 0.747679 0.948954 0.742692 0.126 Uiso 1 1 calc R U . . .
H92B H 0.711916 0.859746 0.703883 0.126 Uiso 1 1 calc R U . . .
H92C H 0.730574 0.873389 0.772911 0.126 Uiso 1 1 calc R U . . .
C93 C 0.5586(2) 0.61216(19) 0.76618(13) 0.0291(7) Uani 1 1 d . . . . .
H93A H 0.615202 0.612917 0.751918 0.035 Uiso 1 1 calc R U . . .
H93B H 0.519651 0.564260 0.742047 0.035 Uiso 1 1 calc R U . . .
C94 C 0.45107(19) 0.43246(18) 0.78174(12) 0.0247(6) Uani 1 1 d . . . . .
H94A H 0.508419 0.445920 0.768868 0.030 Uiso 1 1 calc R U . . .
H94B H 0.411991 0.410635 0.746386 0.030 Uiso 1 1 calc R U . . .
C95 C 0.44718(19) 0.36862(18) 0.81656(13) 0.0270(7) Uani 1 1 d . . . . .
H95A H 0.389186 0.352802 0.827710 0.032 Uiso 1 1 calc R U . . .
H95B H 0.484290 0.390944 0.852835 0.032 Uiso 1 1 calc R U . . .
C96 C 0.4744(2) 0.29394(19) 0.78127(15) 0.0337(7) Uani 1 1 d . . . . .
H96A H 0.437165 0.272068 0.745011 0.040 Uiso 1 1 calc R U . . .
H96B H 0.532173 0.310311 0.769891 0.040 Uiso 1 1 calc R U . . .
C97 C 0.4719(2) 0.2281(2) 0.81456(19) 0.0463(9) Uani 1 1 d . . . . .
H97A H 0.414307 0.212397 0.826551 0.056 Uiso 1 1 calc R U . . .
H97B H 0.509866 0.249667 0.850464 0.056 Uiso 1 1 calc R U . . .
C98 C 0.4976(3) 0.1529(2) 0.7789(2) 0.0697(14) Uani 1 1 d . . . . .
H98A H 0.460312 0.131302 0.743168 0.084 Uiso 1 1 calc R U . . .
H98B H 0.493416 0.111792 0.802086 0.084 Uiso 1 1 calc R U . . .
H98C H 0.555512 0.167486 0.768468 0.084 Uiso 1 1 calc R U . . .
O11 O 0.51493(13) 0.43206(12) 0.42071(9) 0.0278(5) Uani 1 1 d . . . . .
O12 O 0.38137(14) 0.43784(13) 0.50891(10) 0.0288(5) Uani 1 1 d D . . . .
H12 H 0.415(2) 0.4783(17) 0.5282(15) 0.053(12) Uiso 1 1 d D . . . .
C99 C 0.44692(19) 0.44880(18) 0.39165(12) 0.0244(6) Uani 1 1 d . . . . .
C100 C 0.45738(18) 0.52206(18) 0.37525(12) 0.0230(6) Uani 1 1 d . . . . .
C101 C 0.38792(19) 0.54376(18) 0.35265(12) 0.0244(6) Uani 1 1 d . . . . .
H101 H 0.394956 0.594118 0.341522 0.029 Uiso 1 1 calc R U . . .
C102 C 0.30876(19) 0.49400(18) 0.34590(12) 0.0259(6) Uani 1 1 d . . . . .
C103 C 0.30123(19) 0.42058(18) 0.36236(13) 0.0268(7) Uani 1 1 d . . . . .
H103 H 0.247676 0.385145 0.357271 0.032 Uiso 1 1 calc R U . . .
C104 C 0.36830(19) 0.39671(18) 0.38585(13) 0.0261(7) Uani 1 1 d . . . . .
C105 C 0.2307(2) 0.5166(2) 0.32181(14) 0.0310(7) Uani 1 1 d . . . . .
C106 C 0.2494(2) 0.6021(2) 0.31162(15) 0.0347(8) Uani 1 1 d . . . . .
H10D H 0.269896 0.640809 0.348628 0.052 Uiso 1 1 calc R U . . .
H10E H 0.198155 0.614087 0.296276 0.052 Uiso 1 1 calc R U . . .
H10F H 0.292324 0.606452 0.283410 0.052 Uiso 1 1 calc R U . . .
C107 C 0.1630(2) 0.5125(3) 0.36563(19) 0.0501(10) Uani 1 1 d . . . . .
H10G H 0.185446 0.548070 0.403460 0.075 Uiso 1 1 calc R U . . .
H10H H 0.145646 0.456752 0.370211 0.075 Uiso 1 1 calc R U . . .
H10I H 0.114453 0.530028 0.351260 0.075 Uiso 1 1 calc R U . . .
C108 C 0.1980(2) 0.4562(2) 0.26376(16) 0.0452(9) Uani 1 1 d . . . . .
H10J H 0.149108 0.470797 0.247251 0.068 Uiso 1 1 calc R U . . .
H10K H 0.181963 0.401515 0.270707 0.068 Uiso 1 1 calc R U . . .
H10L H 0.242177 0.457618 0.236321 0.068 Uiso 1 1 calc R U . . .
C109 C 0.3513(2) 0.31611(18) 0.40298(14) 0.0302(7) Uani 1 1 d . . . . .
H10M H 0.365320 0.275653 0.370114 0.036 Uiso 1 1 calc R U . . .
H10N H 0.290204 0.300663 0.406535 0.036 Uiso 1 1 calc R U . . .
C110 C 0.40854(18) 0.36817(17) 0.50971(13) 0.0239(6) Uani 1 1 d . . . . .
C111 C 0.39526(18) 0.30780(17) 0.45812(13) 0.0235(6) Uani 1 1 d . . . . .
C112 C 0.41905(18) 0.23599(18) 0.45915(13) 0.0244(6) Uani 1 1 d . . . . .
H112 H 0.409869 0.194632 0.424332 0.029 Uiso 1 1 calc R U . . .
C113 C 0.45576(17) 0.22124(18) 0.50858(13) 0.0232(6) Uani 1 1 d . . . . .
C114 C 0.46966(18) 0.28307(18) 0.55838(13) 0.0238(6) Uani 1 1 d . . . . .
H114 H 0.496040 0.275240 0.592569 0.029 Uiso 1 1 calc R U . . .
C115 C 0.44612(17) 0.35657(17) 0.55990(12) 0.0216(6) Uani 1 1 d . . . . .
C116 C 0.47606(19) 0.13824(18) 0.50669(13) 0.0268(7) Uani 1 1 d . . . . .
C117 C 0.5466(2) 0.1270(2) 0.46563(15) 0.0360(8) Uani 1 1 d . . . . .
H11C H 0.528678 0.131583 0.426596 0.054 Uiso 1 1 calc R U . . .
H11D H 0.559157 0.073478 0.463338 0.054 Uiso 1 1 calc R U . . .
H11E H 0.596913 0.168835 0.480774 0.054 Uiso 1 1 calc R U . . .
C118 C 0.5040(2) 0.1301(2) 0.56738(15) 0.0364(8) Uani 1 1 d . . . . .
H11F H 0.555462 0.170527 0.582169 0.055 Uiso 1 1 calc R U . . .
H11G H 0.514484 0.075805 0.564876 0.055 Uiso 1 1 calc R U . . .
H11H H 0.459790 0.138910 0.593984 0.055 Uiso 1 1 calc R U . . .
C119 C 0.3971(2) 0.07221(18) 0.48369(15) 0.0330(7) Uani 1 1 d . . . . .
H11I H 0.351166 0.081962 0.508455 0.050 Uiso 1 1 calc R U . . .
H11J H 0.408738 0.019090 0.484458 0.050 Uiso 1 1 calc R U . . .
H11K H 0.381011 0.073501 0.443500 0.050 Uiso 1 1 calc R U . . .
C120 C 0.54190(18) 0.58004(18) 0.38317(13) 0.0256(6) Uani 1 1 d . . . . .
H12A H 0.547662 0.607478 0.350208 0.031 Uiso 1 1 calc R U . . .
H12B H 0.586682 0.548864 0.382022 0.031 Uiso 1 1 calc R U . . .
C121 C 0.5579(2) 0.3737(2) 0.38806(17) 0.0403(8) Uani 1 1 d . . . . .
H12C H 0.590043 0.395692 0.357875 0.048 Uiso 1 1 calc R U . . .
H12D H 0.517791 0.323182 0.368972 0.048 Uiso 1 1 calc R U . . .
C122 C 0.6180(3) 0.3584(3) 0.4358(2) 0.0664(13) Uani 1 1 d . . . . .
H12E H 0.643771 0.411021 0.462140 0.080 Uiso 1 1 calc R U . . .
H12F H 0.584104 0.324896 0.459483 0.080 Uiso 1 1 calc R U . . .
C123 C 0.6830(3) 0.3196(4) 0.4136(2) 0.0914(18) Uani 1 1 d . . . . .
H12G H 0.709355 0.346160 0.383352 0.110 Uiso 1 1 calc R U . . .
H12H H 0.658024 0.262554 0.394461 0.110 Uiso 1 1 calc R U . . .
C124 C 0.7522(4) 0.3211(5) 0.4608(3) 0.112(2) Uani 1 1 d . . . . .
H12I H 0.762888 0.374523 0.488634 0.135 Uiso 1 1 calc R U . . .
H12J H 0.730525 0.279659 0.482942 0.135 Uiso 1 1 calc R U . . .
C125 C 0.8298(5) 0.3071(7) 0.4391(4) 0.166(4) Uani 1 1 d . . . . .
H12K H 0.818970 0.262455 0.404364 0.200 Uiso 1 1 calc R U . . .
H12L H 0.862963 0.293064 0.469211 0.200 Uiso 1 1 calc R U . . .
H12M H 0.860918 0.356127 0.428748 0.200 Uiso 1 1 calc R U . . .
N2 N 0.4731(8) 0.8030(6) 1.0291(3) 0.222(5) Uani 1 1 d D . . . .
C128 C 0.4725(5) 0.7934(4) 0.9786(3) 0.111(2) Uani 1 1 d D . . . .
C129 C 0.4693(3) 0.7802(3) 0.9162(2) 0.0762(15) Uani 1 1 d D . . . .
H12N H 0.482161 0.727392 0.899642 0.114 Uiso 1 1 calc R U . . .
H12O H 0.510630 0.822808 0.905051 0.114 Uiso 1 1 calc R U . . .
H12P H 0.413129 0.781506 0.901325 0.114 Uiso 1 1 calc R U . . .
N3 N -0.0238(4) 0.0186(4) 0.7283(2) 0.120(2) Uani 1 1 d D . . . .
C130 C 0.0061(4) 0.0682(4) 0.7041(2) 0.0778(15) Uani 1 1 d D . . . .
C131 C 0.0420(3) 0.1285(3) 0.6721(2) 0.0650(12) Uani 1 1 d D . . . .
H13A H 0.024833 0.107945 0.630402 0.098 Uiso 1 1 calc R U . . .
H13B H 0.103322 0.139631 0.677756 0.098 Uiso 1 1 calc R U . . .
H13C H 0.022173 0.178418 0.686533 0.098 Uiso 1 1 calc R U . . .
N4 N -0.0311(7) 0.4870(12) 1.0328(6) 0.080(5) Uani 0.2841(15) 1 d D . P A -1
C132 C 0.0175(9) 0.4686(11) 1.0004(7) 0.065(5) Uani 0.2841(15) 1 d D . P A -1
C133 C 0.0783(8) 0.4354(11) 0.9647(5) 0.067(5) Uani 0.2841(15) 1 d D . P A -1
H13D H 0.134691 0.458510 0.983792 0.100 Uiso 0.2841(15) 1 calc R U P A -1
H13E H 0.075130 0.448726 0.926396 0.100 Uiso 0.2841(15) 1 calc R U P A -1
H13F H 0.066459 0.376513 0.959815 0.100 Uiso 0.2841(15) 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Ti1 O6 105.72(10) . .
O8 Ti1 O7 95.70(10) . .
O6 Ti1 O7 92.13(9) . .
O8 Ti1 O9X 153.00(17) . .
O6 Ti1 O9X 94.92(17) . .
O7 Ti1 O9X 100.82(16) . .
O8 Ti1 O9 101.74(15) . .
O6 Ti1 O9 149.25(15) . .
O7 Ti1 O9 98.71(12) . .
O8 Ti1 O5 78.25(8) . .
O6 Ti1 O5 79.33(8) . .
O7 Ti1 O5 167.62(8) . .
O9X Ti1 O5 88.93(15) . .
O9 Ti1 O5 93.13(11) . .
O8 Ti1 Cl1X 82.65(9) . .
O6 Ti1 Cl1X 167.00(9) . .
O7 Ti1 Cl1X 96.97(8) . .
O9X Ti1 Cl1X 74.31(16) . .
O5 Ti1 Cl1X 92.99(6) . .
O8 Ti1 Cl1 163.20(8) . .
O6 Ti1 Cl1 79.06(8) . .
O7 Ti1 Cl1 100.25(8) . .
O9 Ti1 Cl1 70.75(13) . .
O5 Ti1 Cl1 87.03(6) . .
Ti2 Cl1 Ti1 88.10(6) . .
Ti2 O9 Ti1 126.0(2) . .
Ti2 O9 H9 117.0 . .
Ti1 O9 H9 117.0 . .
N1 C126 C127 179.4(9) . .
C126 C127 H12Q 109.5 . .
C126 C127 H12R 109.5 . .
H12Q C127 H12R 109.5 . .
C126 C127 H12S 109.5 . .
H12Q C127 H12S 109.5 . .
H12R C127 H12S 109.5 . .
Ti1 Cl1X Ti2 89.05(8) . .
Ti1 O9X Ti2 125.2(3) . .
Ti1 O9X H9X 117.4 . .
Ti2 O9X H9X 117.4 . .
O2 Ti2 O4 104.29(13) . .
O2 Ti2 O3 92.97(10) . .
O4 Ti2 O3 94.91(9) . .
O2 Ti2 O9 154.20(16) . .
O4 Ti2 O9 97.10(15) . .
O3 Ti2 O9 99.48(12) . .
O2 Ti2 O9X 101.91(19) . .
O4 Ti2 O9X 148.25(18) . .
O3 Ti2 O9X 101.36(15) . .
O2 Ti2 O1 79.23(9) . .
O4 Ti2 O1 77.25(8) . .
O3 Ti2 O1 167.03(8) . .
O9 Ti2 O1 91.80(12) . .
O9X Ti2 O1 90.46(14) . .
O2 Ti2 Cl1 80.88(11) . .
O4 Ti2 Cl1 164.96(8) . .
O3 Ti2 Cl1 98.95(7) . .
O9 Ti2 Cl1 74.94(13) . .
O1 Ti2 Cl1 90.10(6) . .
O2 Ti2 Cl1X 169.97(10) . .
O4 Ti2 Cl1X 80.15(9) . .
O3 Ti2 Cl1X 95.63(8) . .
O9X Ti2 Cl1X 71.33(16) . .
O1 Ti2 Cl1X 93.20(7) . .
C1 O1 C45 115.7(2) . .
C1 O1 Ti2 114.05(16) . .
C45 O1 Ti2 127.88(18) . .
C12 O2 Ti2 165.8(2) . .
C23 O3 Ti2 123.81(17) . .
C34 O4 Ti2 168.1(2) . .
C50 O5 C94 113.5(2) . .
C50 O5 Ti1 114.99(16) . .
C94 O5 Ti1 130.04(16) . .
C61 O6 Ti1 149.3(2) . .
C72 O7 Ti1 121.78(18) . .
C83 O8 Ti1 157.3(2) . .
C2 C1 C6 121.3(3) . .
C2 C1 O1 119.1(3) . .
C6 C1 O1 119.5(3) . .
C1 C2 C3 118.0(3) . .
C1 C2 C44 124.0(3) . .
C3 C2 C44 117.8(3) . .
C4 C3 C2 122.9(3) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C3 C4 C5 117.0(3) . .
C3 C4 C7 122.7(3) . .
C5 C4 C7 120.2(3) . .
C6 C5 C4 122.6(3) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C5 C6 C1 118.0(3) . .
C5 C6 C11 118.2(3) . .
C1 C6 C11 123.7(3) . .
C10 C7 C9 108.7(3) . .
C10 C7 C4 108.9(3) . .
C9 C7 C4 110.5(3) . .
C10 C7 C8 109.7(3) . .
C9 C7 C8 107.5(3) . .
C4 C7 C8 111.5(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C6 113.5(3) . .
C13 C11 H11A 108.9 . .
C6 C11 H11A 108.9 . .
C13 C11 H11B 108.9 . .
C6 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
O2 C12 C17 120.8(3) . .
O2 C12 C13 117.5(3) . .
C17 C12 C13 121.7(3) . .
C14 C13 C12 118.2(3) . .
C14 C13 C11 123.0(3) . .
C12 C13 C11 118.8(3) . .
C13 C14 C15 122.4(3) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C16 116.9(3) . .
C14 C15 C18 120.9(3) . .
C16 C15 C18 122.2(3) . .
C17 C16 C15 122.9(3) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C16 C17 C12 117.6(3) . .
C16 C17 C22 122.1(3) . .
C12 C17 C22 120.2(3) . .
C19 C18 C21 111.5(7) . .
C19 C18 C15 109.6(4) . .
C20X C18 C15 111.7(8) . .
C21 C18 C15 111.6(4) . .
C20X C18 C19X 112.8(11) . .
C15 C18 C19X 114.3(9) . .
C19 C18 C20 110.0(5) . .
C21 C18 C20 107.5(6) . .
C15 C18 C20 106.6(5) . .
C20X C18 C21X 106.1(11) . .
C15 C18 C21X 109.7(8) . .
C19X C18 C21X 101.5(13) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C19X H19D 109.5 . .
C18 C19X H19E 109.5 . .
H19D C19X H19E 109.5 . .
C18 C19X H19F 109.5 . .
H19D C19X H19F 109.5 . .
H19E C19X H19F 109.5 . .
C18 C20X H20D 109.5 . .
C18 C20X H20E 109.5 . .
H20D C20X H20E 109.5 . .
C18 C20X H20F 109.5 . .
H20D C20X H20F 109.5 . .
H20E C20X H20F 109.5 . .
C18 C21X H21D 109.5 . .
C18 C21X H21E 109.5 . .
H21D C21X H21E 109.5 . .
C18 C21X H21F 109.5 . .
H21D C21X H21F 109.5 . .
H21E C21X H21F 109.5 . .
C17 C22 C24 114.3(3) . .
C17 C22 H22A 108.7 . .
C24 C22 H22A 108.7 . .
C17 C22 H22B 108.7 . .
C24 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
O3 C23 C24 120.3(3) . .
O3 C23 C28 119.4(3) . .
C24 C23 C28 120.3(3) . .
C25 C24 C23 118.6(3) . .
C25 C24 C22 119.7(3) . .
C23 C24 C22 121.7(3) . .
C24 C25 C26 122.6(3) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C27 C26 C25 116.8(3) . .
C27 C26 C29 122.1(3) . .
C25 C26 C29 121.0(3) . .
C26 C27 C28 123.3(3) . .
C26 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C27 C28 C23 118.1(3) . .
C27 C28 C33 119.8(3) . .
C23 C28 C33 122.1(3) . .
C30 C29 C26 111.0(3) . .
C30 C29 C32 109.2(3) . .
C26 C29 C32 111.5(3) . .
C30 C29 C31 108.7(3) . .
C26 C29 C31 108.2(3) . .
C32 C29 C31 108.2(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C35 C33 C28 115.0(2) . .
C35 C33 H33A 108.5 . .
C28 C33 H33A 108.5 . .
C35 C33 H33B 108.5 . .
C28 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
O4 C34 C35 120.1(3) . .
O4 C34 C39 118.2(3) . .
C35 C34 C39 121.7(3) . .
C36 C35 C34 117.7(3) . .
C36 C35 C33 121.6(3) . .
C34 C35 C33 120.6(3) . .
C35 C36 C37 122.6(3) . .
C35 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C36 C37 C38 117.1(3) . .
C36 C37 C40 122.8(3) . .
C38 C37 C40 120.1(3) . .
C39 C38 C37 122.1(3) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C38 C39 C34 118.5(3) . .
C38 C39 C44 123.6(3) . .
C34 C39 C44 117.9(3) . .
C42 C40 C43 108.9(4) . .
C42 C40 C37 108.3(3) . .
C43 C40 C37 112.7(3) . .
C42 C40 C41 109.9(4) . .
C43 C40 C41 107.2(3) . .
C37 C40 C41 109.9(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C39 C44 C2 111.6(2) . .
C39 C44 H44A 109.3 . .
C2 C44 H44A 109.3 . .
C39 C44 H44B 109.3 . .
C2 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
O1 C45 C46 114.1(3) . .
O1 C45 H45A 108.7 . .
C46 C45 H45A 108.7 . .
O1 C45 H45B 108.7 . .
C46 C45 H45B 108.7 . .
H45A C45 H45B 107.6 . .
C45 C46 C47 110.5(3) . .
C45 C46 H46A 109.6 . .
C47 C46 H46A 109.6 . .
C45 C46 H46B 109.6 . .
C47 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
C46 C47 C48 111.7(4) . .
C46 C47 H47A 109.3 . .
C48 C47 H47A 109.3 . .
C46 C47 H47B 109.3 . .
C48 C47 H47B 109.3 . .
H47A C47 H47B 107.9 . .
C49 C48 C47 111.5(4) . .
C49 C48 H48A 109.3 . .
C47 C48 H48A 109.3 . .
C49 C48 H48B 109.3 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C55 C50 C51 121.5(3) . .
C55 C50 O5 118.6(3) . .
C51 C50 O5 119.9(2) . .
C52 C51 C50 117.7(3) . .
C52 C51 C93 118.5(3) . .
C50 C51 C93 123.5(3) . .
C53 C52 C51 123.0(3) . .
C53 C52 H52 118.5 . .
C51 C52 H52 118.5 . .
C52 C53 C54 117.0(3) . .
C52 C53 C56 121.4(3) . .
C54 C53 C56 121.7(3) . .
C53 C54 C55 122.6(3) . .
C53 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C50 C55 C54 117.9(3) . .
C50 C55 C60 121.8(3) . .
C54 C55 C60 120.3(3) . .
C59 C56 C57 111.9(5) . .
C59 C56 C53 113.6(4) . .
C57X C56 C53 117.3(6) . .
C57 C56 C53 108.7(3) . .
C59 C56 C58 110.7(5) . .
C57 C56 C58 105.1(5) . .
C53 C56 C58 106.3(3) . .
C57X C56 C58X 113.8(9) . .
C53 C56 C58X 109.2(5) . .
C57X C56 C59X 106.7(10) . .
C53 C56 C59X 107.3(5) . .
C58X C56 C59X 100.9(7) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C56 C57X H57D 109.5 . .
C56 C57X H57E 109.5 . .
H57D C57X H57E 109.5 . .
C56 C57X H57F 109.5 . .
H57D C57X H57F 109.5 . .
H57E C57X H57F 109.5 . .
C56 C58X H58D 109.5 . .
C56 C58X H58E 109.5 . .
H58D C58X H58E 109.5 . .
C56 C58X H58F 109.5 . .
H58D C58X H58F 109.5 . .
H58E C58X H58F 109.5 . .
C56 C59X H59D 109.5 . .
C56 C59X H59E 109.5 . .
H59D C59X H59E 109.5 . .
C56 C59X H59F 109.5 . .
H59D C59X H59F 109.5 . .
H59E C59X H59F 109.5 . .
C55 C60 C62 115.4(3) . .
C55 C60 H60A 108.4 . .
C62 C60 H60A 108.4 . .
C55 C60 H60B 108.4 . .
C62 C60 H60B 108.4 . .
H60A C60 H60B 107.5 . .
O6 C61 C62 118.6(3) . .
O6 C61 C66 120.1(3) . .
C62 C61 C66 121.2(3) . .
C63 C62 C61 119.0(3) . .
C63 C62 C60 121.4(3) . .
C61 C62 C60 119.3(3) . .
C62 C63 C64 121.8(3) . .
C62 C63 H63 119.1 . .
C64 C63 H63 119.1 . .
C63 C64 C65 117.2(3) . .
C63 C64 C67 122.3(3) . .
C65 C64 C67 120.4(3) . .
C66 C65 C64 123.4(3) . .
C66 C65 H65 118.3 . .
C64 C65 H65 118.3 . .
C65 C66 C61 117.2(3) . .
C65 C66 C71 121.4(3) . .
C61 C66 C71 121.2(3) . .
C64 C67 C68 112.0(3) . .
C64 C67 C69 109.6(3) . .
C68 C67 C69 108.2(3) . .
C64 C67 C70 109.7(3) . .
C68 C67 C70 107.9(3) . .
C69 C67 C70 109.5(3) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C73 C71 C66 116.5(3) . .
C73 C71 H71A 108.2 . .
C66 C71 H71A 108.2 . .
C73 C71 H71B 108.2 . .
C66 C71 H71B 108.2 . .
H71A C71 H71B 107.3 . .
O7 C72 C77 120.2(3) . .
O7 C72 C73 120.0(3) . .
C77 C72 C73 119.8(3) . .
C74 C73 C72 118.8(3) . .
C74 C73 C71 120.2(3) . .
C72 C73 C71 121.0(3) . .
C75 C74 C73 122.6(3) . .
C75 C74 H74 118.7 . .
C73 C74 H74 118.7 . .
C74 C75 C76 117.0(3) . .
C74 C75 C78 122.3(3) . .
C76 C75 C78 120.8(3) . .
C77 C76 C75 122.5(3) . .
C77 C76 H76 118.8 . .
C75 C76 H76 118.8 . .
C76 C77 C72 119.3(3) . .
C76 C77 C82 119.0(3) . .
C72 C77 C82 121.6(3) . .
C79X C78 C75 111.9(5) . .
C80 C78 C75 111.5(5) . .
C79X C78 C81X 114.7(8) . .
C75 C78 C81X 111.9(5) . .
C80 C78 C79 112.4(7) . .
C75 C78 C79 112.8(5) . .
C80 C78 C81 108.2(7) . .
C75 C78 C81 106.9(4) . .
C79 C78 C81 104.5(7) . .
C79X C78 C80X 110.2(8) . .
C75 C78 C80X 104.9(4) . .
C81X C78 C80X 102.2(7) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C78 C79X H79D 109.5 . .
C78 C79X H79E 109.5 . .
H79D C79X H79E 109.5 . .
C78 C79X H79F 109.5 . .
H79D C79X H79F 109.5 . .
H79E C79X H79F 109.5 . .
C78 C80X H80D 109.5 . .
C78 C80X H80E 109.5 . .
H80D C80X H80E 109.5 . .
C78 C80X H80F 109.5 . .
H80D C80X H80F 109.5 . .
H80E C80X H80F 109.5 . .
C78 C81X H81D 109.5 . .
C78 C81X H81E 109.5 . .
H81D C81X H81E 109.5 . .
C78 C81X H81F 109.5 . .
H81D C81X H81F 109.5 . .
H81E C81X H81F 109.5 . .
C84 C82 C77 110.7(3) . .
C84 C82 H82A 109.5 . .
C77 C82 H82A 109.5 . .
C84 C82 H82B 109.5 . .
C77 C82 H82B 109.5 . .
H82A C82 H82B 108.1 . .
O8 C83 C84 120.0(3) . .
O8 C83 C88 118.7(3) . .
C84 C83 C88 121.3(3) . .
C85 C84 C83 117.8(3) . .
C85 C84 C82 122.3(3) . .
C83 C84 C82 119.9(3) . .
C84 C85 C86 122.9(3) . .
C84 C85 H85 118.5 . .
C86 C85 H85 118.5 . .
C85 C86 C87 116.8(3) . .
C85 C86 C89 120.8(3) . .
C87 C86 C89 122.3(3) . .
C88 C87 C86 122.2(3) . .
C88 C87 H87 118.9 . .
C86 C87 H87 118.9 . .
C87 C88 C83 118.6(3) . .
C87 C88 C93 122.5(3) . .
C83 C88 C93 118.9(3) . .
C92 C89 C90 109.2(4) . .
C92 C89 C91 107.7(4) . .
C90 C89 C91 107.7(4) . .
C92 C89 C86 112.8(3) . .
C90 C89 C86 108.3(3) . .
C91 C89 C86 110.9(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 . .
C89 C91 H91A 109.5 . .
C89 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C89 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C92 H92A 109.5 . .
C89 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C89 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C88 C93 C51 111.4(2) . .
C88 C93 H93A 109.4 . .
C51 C93 H93A 109.4 . .
C88 C93 H93B 109.4 . .
C51 C93 H93B 109.4 . .
H93A C93 H93B 108.0 . .
O5 C94 C95 112.4(2) . .
O5 C94 H94A 109.1 . .
C95 C94 H94A 109.1 . .
O5 C94 H94B 109.1 . .
C95 C94 H94B 109.1 . .
H94A C94 H94B 107.9 . .
C94 C95 C96 111.0(3) . .
C94 C95 H95A 109.4 . .
C96 C95 H95A 109.4 . .
C94 C95 H95B 109.4 . .
C96 C95 H95B 109.4 . .
H95A C95 H95B 108.0 . .
C97 C96 C95 113.0(3) . .
C97 C96 H96A 109.0 . .
C95 C96 H96A 109.0 . .
C97 C96 H96B 109.0 . .
C95 C96 H96B 109.0 . .
H96A C96 H96B 107.8 . .
C96 C97 C98 112.9(4) . .
C96 C97 H97A 109.0 . .
C98 C97 H97A 109.0 . .
C96 C97 H97B 109.0 . .
C98 C97 H97B 109.0 . .
H97A C97 H97B 107.8 . .
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 . .
C99 O11 C121 117.3(2) . .
C110 O12 H12 112(3) . .
C100 C99 C104 121.2(3) . .
C100 C99 O11 118.3(3) . .
C104 C99 O11 120.0(3) . .
C99 C100 C101 119.0(3) . .
C99 C100 C120 121.6(3) . .
C101 C100 C120 119.5(3) . .
C102 C101 C100 121.9(3) . .
C102 C101 H101 119.1 . .
C100 C101 H101 119.1 . .
C101 C102 C103 117.3(3) . .
C101 C102 C105 123.2(3) . .
C103 C102 C105 119.6(3) . .
C104 C103 C102 123.0(3) . .
C104 C103 H103 118.5 . .
C102 C103 H103 118.5 . .
C103 C104 C99 117.6(3) . .
C103 C104 C109 117.7(3) . .
C99 C104 C109 124.7(3) . .
C106 C105 C107 107.6(3) . .
C106 C105 C102 112.1(3) . .
C107 C105 C102 109.6(3) . .
C106 C105 C108 109.3(3) . .
C107 C105 C108 109.7(3) . .
C102 C105 C108 108.5(3) . .
C105 C106 H10D 109.5 . .
C105 C106 H10E 109.5 . .
H10D C106 H10E 109.5 . .
C105 C106 H10F 109.5 . .
H10D C106 H10F 109.5 . .
H10E C106 H10F 109.5 . .
C105 C107 H10G 109.5 . .
C105 C107 H10H 109.5 . .
H10G C107 H10H 109.5 . .
C105 C107 H10I 109.5 . .
H10G C107 H10I 109.5 . .
H10H C107 H10I 109.5 . .
C105 C108 H10J 109.5 . .
C105 C108 H10K 109.5 . .
H10J C108 H10K 109.5 . .
C105 C108 H10L 109.5 . .
H10J C108 H10L 109.5 . .
H10K C108 H10L 109.5 . .
C104 C109 C111 119.4(2) . .
C104 C109 H10M 107.5 . .
C111 C109 H10M 107.5 . .
C104 C109 H10N 107.5 . .
C111 C109 H10N 107.5 . .
H10M C109 H10N 107.0 . .
O12 C110 C115 121.7(3) . .
O12 C110 C111 117.5(3) . .
C115 C110 C111 120.8(3) . .
C112 C111 C110 118.0(3) . .
C112 C111 C109 119.1(3) . .
C110 C111 C109 122.8(3) . .
C111 C112 C113 123.2(3) . .
C111 C112 H112 118.4 . .
C113 C112 H112 118.4 . .
C114 C113 C112 117.1(3) . .
C114 C113 C116 123.1(3) . .
C112 C113 C116 119.7(3) . .
C113 C114 C115 122.0(3) . .
C113 C114 H114 119.0 . .
C115 C114 H114 119.0 . .
C110 C115 C114 118.8(3) . .
C110 C115 C120 121.6(3) . 2_666
C114 C115 C120 119.5(3) . 2_666
C118 C116 C113 111.5(3) . .
C118 C116 C117 109.3(3) . .
C113 C116 C117 108.8(2) . .
C118 C116 C119 108.3(3) . .
C113 C116 C119 109.0(2) . .
C117 C116 C119 109.9(3) . .
C116 C117 H11C 109.5 . .
C116 C117 H11D 109.5 . .
H11C C117 H11D 109.5 . .
C116 C117 H11E 109.5 . .
H11C C117 H11E 109.5 . .
H11D C117 H11E 109.5 . .
C116 C118 H11F 109.5 . .
C116 C118 H11G 109.5 . .
H11F C118 H11G 109.5 . .
C116 C118 H11H 109.5 . .
H11F C118 H11H 109.5 . .
H11G C118 H11H 109.5 . .
C116 C119 H11I 109.5 . .
C116 C119 H11J 109.5 . .
H11I C119 H11J 109.5 . .
C116 C119 H11K 109.5 . .
H11I C119 H11K 109.5 . .
H11J C119 H11K 109.5 . .
C100 C120 C115 112.9(2) . 2_666
C100 C120 H12A 109.0 . .
C115 C120 H12A 109.0 2_666 .
C100 C120 H12B 109.0 . .
C115 C120 H12B 109.0 2_666 .
H12A C120 H12B 107.8 . .
O11 C121 C122 103.6(3) . .
O11 C121 H12C 111.0 . .
C122 C121 H12C 111.0 . .
O11 C121 H12D 111.0 . .
C122 C121 H12D 111.0 . .
H12C C121 H12D 109.0 . .
C123 C122 C121 114.9(4) . .
C123 C122 H12E 108.5 . .
C121 C122 H12E 108.5 . .
C123 C122 H12F 108.5 . .
C121 C122 H12F 108.5 . .
H12E C122 H12F 107.5 . .
C122 C123 C124 113.9(5) . .
C122 C123 H12G 108.8 . .
C124 C123 H12G 108.8 . .
C122 C123 H12H 108.8 . .
C124 C123 H12H 108.8 . .
H12G C123 H12H 107.7 . .
C125 C124 C123 115.2(6) . .
C125 C124 H12I 108.5 . .
C123 C124 H12I 108.5 . .
C125 C124 H12J 108.5 . .
C123 C124 H12J 108.5 . .
H12I C124 H12J 107.5 . .
C124 C125 H12K 109.5 . .
C124 C125 H12L 109.5 . .
H12K C125 H12L 109.5 . .
C124 C125 H12M 109.5 . .
H12K C125 H12M 109.5 . .
H12L C125 H12M 109.5 . .
N2 C128 C129 178.4(10) . .
C128 C129 H12N 109.5 . .
C128 C129 H12O 109.5 . .
H12N C129 H12O 109.5 . .
C128 C129 H12P 109.5 . .
H12N C129 H12P 109.5 . .
H12O C129 H12P 109.5 . .
N3 C130 C131 178.1(6) . .
C130 C131 H13A 109.5 . .
C130 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C130 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
N4 C132 C133 171(3) . .
C132 C133 H13D 109.5 . .
C132 C133 H13E 109.5 . .
H13D C133 H13E 109.5 . .
C132 C133 H13F 109.5 . .
H13D C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O8 1.804(2) .
Ti1 O6 1.8106(19) .
Ti1 O7 1.839(2) .
Ti1 O9X 1.934(5) .
Ti1 O9 1.975(4) .
Ti1 O5 2.396(2) .
Ti1 Cl1X 2.471(2) .
Ti1 Cl1 2.6141(18) .
Cl1 Ti2 2.4386(15) .
O9 Ti2 1.970(4) .
O9 H9 0.9500 .
N1 C126 1.153(9) .
C126 C127 1.428(9) .
C127 H12Q 0.9800 .
C127 H12R 0.9800 .
C127 H12S 0.9800 .
Cl1X Ti2 2.541(2) .
O9X Ti2 2.025(5) .
O9X H9X 0.9500 .
Ti2 O2 1.786(2) .
Ti2 O4 1.797(2) .
Ti2 O3 1.829(2) .
Ti2 O1 2.400(2) .
O1 C1 1.421(4) .
O1 C45 1.461(4) .
O2 C12 1.341(4) .
O3 C23 1.374(4) .
O4 C34 1.336(4) .
O5 C50 1.409(3) .
O5 C94 1.456(3) .
O6 C61 1.357(3) .
O7 C72 1.378(4) .
O8 C83 1.349(4) .
C1 C2 1.391(4) .
C1 C6 1.393(4) .
C2 C3 1.395(4) .
C2 C44 1.516(4) .
C3 C4 1.378(4) .
C3 H3 0.9500 .
C4 C5 1.393(4) .
C4 C7 1.534(4) .
C5 C6 1.392(4) .
C5 H5 0.9500 .
C6 C11 1.517(4) .
C7 C10 1.529(5) .
C7 C9 1.533(5) .
C7 C8 1.535(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.510(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.395(4) .
C12 C13 1.396(4) .
C13 C14 1.380(5) .
C14 C15 1.395(5) .
C14 H14 0.9500 .
C15 C16 1.401(5) .
C15 C18 1.531(5) .
C16 C17 1.381(5) .
C16 H16 0.9500 .
C17 C22 1.520(4) .
C18 C19 1.484(8) .
C18 C20X 1.491(14) .
C18 C21 1.525(8) .
C18 C19X 1.547(12) .
C18 C20 1.566(10) .
C18 C21X 1.577(13) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C19X H19D 0.9800 .
C19X H19E 0.9800 .
C19X H19F 0.9800 .
C20X H20D 0.9800 .
C20X H20E 0.9800 .
C20X H20F 0.9800 .
C21X H21D 0.9800 .
C21X H21E 0.9800 .
C21X H21F 0.9800 .
C22 C24 1.520(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.398(4) .
C23 C28 1.402(4) .
C24 C25 1.389(4) .
C25 C26 1.393(4) .
C25 H25 0.9500 .
C26 C27 1.381(4) .
C26 C29 1.535(4) .
C27 C28 1.389(4) .
C27 H27 0.9500 .
C28 C33 1.513(4) .
C29 C30 1.533(5) .
C29 C32 1.536(5) .
C29 C31 1.537(5) .
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 1.513(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.392(4) .
C34 C39 1.396(4) .
C35 C36 1.390(4) .
C36 C37 1.398(4) .
C36 H36 0.9500 .
C37 C38 1.402(5) .
C37 C40 1.533(5) .
C38 C39 1.380(4) .
C38 H38 0.9500 .
C39 C44 1.511(4) .
C40 C42 1.523(6) .
C40 C43 1.528(5) .
C40 C41 1.542(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.467(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.532(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.550(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.524(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C55 1.390(4) .
C50 C51 1.395(4) .
C51 C52 1.388(4) .
C51 C93 1.516(4) .
C52 C53 1.387(5) .
C52 H52 0.9500 .
C53 C54 1.388(5) .
C53 C56 1.537(5) .
C54 C55 1.394(4) .
C54 H54 0.9500 .
C55 C60 1.500(4) .
C56 C59 1.465(7) .
C56 C57X 1.477(11) .
C56 C57 1.534(7) .
C56 C58 1.575(7) .
C56 C58X 1.580(11) .
C56 C59X 1.594(10) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C57X H57D 0.9800 .
C57X H57E 0.9800 .
C57X H57F 0.9800 .
C58X H58D 0.9800 .
C58X H58E 0.9800 .
C58X H58F 0.9800 .
C59X H59D 0.9800 .
C59X H59E 0.9800 .
C59X H59F 0.9800 .
C60 C62 1.513(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.390(4) .
C61 C66 1.408(4) .
C62 C63 1.388(4) .
C63 C64 1.391(4) .
C63 H63 0.9500 .
C64 C65 1.394(4) .
C64 C67 1.526(4) .
C65 C66 1.384(4) .
C65 H65 0.9500 .
C66 C71 1.515(4) .
C67 C68 1.528(5) .
C67 C69 1.538(5) .
C67 C70 1.539(5) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C73 1.509(5) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C77 1.395(5) .
C72 C73 1.399(4) .
C73 C74 1.390(4) .
C74 C75 1.386(5) .
C74 H74 0.9500 .
C75 C76 1.391(5) .
C75 C78 1.531(5) .
C76 C77 1.383(5) .
C76 H76 0.9500 .
C77 C82 1.517(5) .
C78 C79X 1.455(9) .
C78 C80 1.477(9) .
C78 C81X 1.544(9) .
C78 C79 1.551(8) .
C78 C81 1.569(8) .
C78 C80X 1.572(10) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C79X H79D 0.9800 .
C79X H79E 0.9800 .
C79X H79F 0.9800 .
C80X H80D 0.9800 .
C80X H80E 0.9800 .
C80X H80F 0.9800 .
C81X H81D 0.9800 .
C81X H81E 0.9800 .
C81X H81F 0.9800 .
C82 C84 1.507(5) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.396(4) .
C83 C88 1.401(5) .
C84 C85 1.390(5) .
C85 C86 1.400(5) .
C85 H85 0.9500 .
C86 C87 1.404(5) .
C86 C89 1.530(5) .
C87 C88 1.383(5) .
C87 H87 0.9500 .
C88 C93 1.507(4) .
C89 C92 1.507(6) .
C89 C90 1.515(6) .
C89 C91 1.525(6) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.504(4) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.531(4) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C97 1.511(5) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.531(5) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
O11 C99 1.399(3) .
O11 C121 1.442(4) .
O12 C110 1.370(3) .
O12 H12 0.829(19) .
C99 C100 1.384(4) .
C99 C104 1.397(4) .
C100 C101 1.391(4) .
C100 C120 1.515(4) .
C101 C102 1.386(4) .
C101 H101 0.9500 .
C102 C103 1.391(4) .
C102 C105 1.535(4) .
C103 C104 1.387(4) .
C103 H103 0.9500 .
C104 C109 1.510(4) .
C105 C106 1.523(5) .
C105 C107 1.532(5) .
C105 C108 1.537(5) .
C106 H10D 0.9800 .
C106 H10E 0.9800 .
C106 H10F 0.9800 .
C107 H10G 0.9800 .
C107 H10H 0.9800 .
C107 H10I 0.9800 .
C108 H10J 0.9800 .
C108 H10K 0.9800 .
C108 H10L 0.9800 .
C109 C111 1.513(4) .
C109 H10M 0.9900 .
C109 H10N 0.9900 .
C110 C115 1.387(4) .
C110 C111 1.399(4) .
C111 C112 1.380(4) .
C112 C113 1.389(4) .
C112 H112 0.9500 .
C113 C114 1.384(4) .
C113 C116 1.531(4) .
C114 C115 1.395(4) .
C114 H114 0.9500 .
C115 C120 1.516(4) 2_666
C116 C118 1.530(4) .
C116 C117 1.537(4) .
C116 C119 1.538(4) .
C117 H11C 0.9800 .
C117 H11D 0.9800 .
C117 H11E 0.9800 .
C118 H11F 0.9800 .
C118 H11G 0.9800 .
C118 H11H 0.9800 .
C119 H11I 0.9800 .
C119 H11J 0.9800 .
C119 H11K 0.9800 .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C122 1.571(6) .
C121 H12C 0.9900 .
C121 H12D 0.9900 .
C122 C123 1.419(7) .
C122 H12E 0.9900 .
C122 H12F 0.9900 .
C123 C124 1.556(7) .
C123 H12G 0.9900 .
C123 H12H 0.9900 .
C124 C125 1.425(10) .
C124 H12I 0.9900 .
C124 H12J 0.9900 .
C125 H12K 0.9800 .
C125 H12L 0.9800 .
C125 H12M 0.9800 .
N2 C128 1.162(8) .
C128 C129 1.433(8) .
C129 H12N 0.9800 .
C129 H12O 0.9800 .
C129 H12P 0.9800 .
N3 C130 1.165(7) .
C130 C131 1.454(7) .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
N4 C132 1.157(14) .
C132 C133 1.444(14) .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
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
O9 H9 N1 0.95 1.89 2.818(7) 163.6 . yes
C127 H12Q O12 0.98 2.32 2.933(7) 119.4 . yes
O9X H9X O13 0.95 1.84 2.779(8) 168.0 . yes
C45 H45A Cl1 0.99 2.94 3.643(4) 128.6 . yes
C46 H46B O7 0.99 2.64 3.197(4) 115.7 . yes
C94 H94B O3 0.99 2.51 3.188(4) 125.8 . yes
C95 H95A O3 0.99 2.63 3.166(4) 113.9 . yes
O12 H12 O11 0.829(19) 1.89(2) 2.719(3) 174(4) 2_666 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_4
O4 Ti2 O2 C12 145.1(10) .
O3 Ti2 O2 C12 49.2(10) .
O9 Ti2 O2 C12 -69.9(11) .
O9X Ti2 O2 C12 -53.0(10) .
O1 Ti2 O2 C12 -141.2(10) .
Cl1 Ti2 O2 C12 -49.4(10) .
Cl1X Ti2 O2 C12 -99.7(10) .
O2 Ti2 O3 C23 49.7(2) .
O4 Ti2 O3 C23 -55.0(2) .
O9 Ti2 O3 C23 -153.0(2) .
O9X Ti2 O3 C23 152.4(3) .
O1 Ti2 O3 C23 -2.9(5) .
Cl1 Ti2 O3 C23 130.9(2) .
Cl1X Ti2 O3 C23 -135.5(2) .
O2 Ti2 O4 C34 -105.1(11) .
O3 Ti2 O4 C34 -10.7(11) .
O9 Ti2 O4 C34 89.5(11) .
O9X Ti2 O4 C34 110.2(11) .
Cl1 Ti2 O4 C34 146.4(9) .
Cl1X Ti2 O4 C34 84.1(11) .
O8 Ti1 O6 C61 176.5(3) .
O7 Ti1 O6 C61 80.0(4) .
O9X Ti1 O6 C61 -21.1(4) .
O9 Ti1 O6 C61 -31.1(5) .
O5 Ti1 O6 C61 -109.1(4) .
Cl1X Ti1 O6 C61 -54.6(6) .
Cl1 Ti1 O6 C61 -20.1(4) .
O8 Ti1 O7 C72 -63.6(2) .
O6 Ti1 O7 C72 42.4(2) .
O9X Ti1 O7 C72 137.8(3) .
O9 Ti1 O7 C72 -166.5(2) .
O5 Ti1 O7 C72 -3.6(5) .
Cl1X Ti1 O7 C72 -146.9(2) .
Cl1 Ti1 O7 C72 121.7(2) .
O6 Ti1 O8 C83 -38.6(6) .
O7 Ti1 O8 C83 55.2(6) .
O9X Ti1 O8 C83 -177.1(6) .
O9 Ti1 O8 C83 155.4(5) .
O5 Ti1 O8 C83 -113.8(6) .
Cl1X Ti1 O8 C83 151.6(6) .
Cl1 Ti1 O8 C83 -143.1(5) .
C45 O1 C1 C2 106.8(3) .
Ti2 O1 C1 C2 -89.4(3) .
C45 O1 C1 C6 -77.5(3) .
Ti2 O1 C1 C6 86.3(3) .
C6 C1 C2 C3 3.4(4) .
O1 C1 C2 C3 178.9(2) .
C6 C1 C2 C44 -171.9(3) .
O1 C1 C2 C44 3.6(4) .
C1 C2 C3 C4 -0.8(4) .
C44 C2 C3 C4 174.8(3) .
C2 C3 C4 C5 -1.8(4) .
C2 C3 C4 C7 -179.2(3) .
C3 C4 C5 C6 2.0(4) .
C7 C4 C5 C6 179.4(3) .
C4 C5 C6 C1 0.4(4) .
C4 C5 C6 C11 -177.0(3) .
C2 C1 C6 C5 -3.2(4) .
O1 C1 C6 C5 -178.7(2) .
C2 C1 C6 C11 174.1(3) .
O1 C1 C6 C11 -1.4(4) .
C3 C4 C7 C10 107.8(4) .
C5 C4 C7 C10 -69.5(4) .
C3 C4 C7 C9 -132.9(3) .
C5 C4 C7 C9 49.8(4) .
C3 C4 C7 C8 -13.4(4) .
C5 C4 C7 C8 169.3(3) .
C5 C6 C11 C13 72.9(4) .
C1 C6 C11 C13 -104.4(3) .
Ti2 O2 C12 C17 -41.2(12) .
Ti2 O2 C12 C13 137.9(9) .
O2 C12 C13 C14 174.7(3) .
C17 C12 C13 C14 -6.2(5) .
O2 C12 C13 C11 -7.0(4) .
C17 C12 C13 C11 172.1(3) .
C6 C11 C13 C14 -112.9(3) .
C6 C11 C13 C12 68.9(4) .
C12 C13 C14 C15 1.4(5) .
C11 C13 C14 C15 -176.8(3) .
C13 C14 C15 C16 3.2(6) .
C13 C14 C15 C18 -177.1(4) .
C14 C15 C16 C17 -3.3(6) .
C18 C15 C16 C17 176.9(4) .
C15 C16 C17 C12 -1.1(5) .
C15 C16 C17 C22 175.8(3) .
O2 C12 C17 C16 -174.9(3) .
C13 C12 C17 C16 6.1(5) .
O2 C12 C17 C22 8.2(5) .
C13 C12 C17 C22 -170.9(3) .
C14 C15 C18 C19 50.2(7) .
C16 C15 C18 C19 -130.1(6) .
C14 C15 C18 C20X -116.0(11) .
C16 C15 C18 C20X 63.7(12) .
C14 C15 C18 C21 174.2(7) .
C16 C15 C18 C21 -6.1(9) .
C14 C15 C18 C19X 13.6(14) .
C16 C15 C18 C19X -166.7(13) .
C14 C15 C18 C20 -68.7(6) .
C16 C15 C18 C20 111.0(6) .
C14 C15 C18 C21X 126.7(10) .
C16 C15 C18 C21X -53.6(11) .
C16 C17 C22 C24 112.0(3) .
C12 C17 C22 C24 -71.1(4) .
Ti2 O3 C23 C24 -90.8(3) .
Ti2 O3 C23 C28 89.7(3) .
O3 C23 C24 C25 -173.4(3) .
C28 C23 C24 C25 6.0(4) .
O3 C23 C24 C22 6.2(4) .
C28 C23 C24 C22 -174.4(3) .
C17 C22 C24 C25 -84.6(4) .
C17 C22 C24 C23 95.7(3) .
C23 C24 C25 C26 -2.2(5) .
C22 C24 C25 C26 178.1(3) .
C24 C25 C26 C27 -1.9(5) .
C24 C25 C26 C29 173.8(3) .
C25 C26 C27 C28 2.4(4) .
C29 C26 C27 C28 -173.3(3) .
C26 C27 C28 C23 1.3(4) .
C26 C27 C28 C33 -179.4(3) .
O3 C23 C28 C27 173.9(3) .
C24 C23 C28 C27 -5.5(4) .
O3 C23 C28 C33 -5.5(4) .
C24 C23 C28 C33 175.1(3) .
C27 C26 C29 C30 -145.1(3) .
C25 C26 C29 C30 39.4(4) .
C27 C26 C29 C32 -23.1(4) .
C25 C26 C29 C32 161.3(3) .
C27 C26 C29 C31 95.7(4) .
C25 C26 C29 C31 -79.8(4) .
C27 C28 C33 C35 83.9(3) .
C23 C28 C33 C35 -96.8(3) .
Ti2 O4 C34 C35 4.5(13) .
Ti2 O4 C34 C39 -175.2(9) .
O4 C34 C35 C36 176.2(3) .
C39 C34 C35 C36 -4.1(4) .
O4 C34 C35 C33 -7.5(4) .
C39 C34 C35 C33 172.1(3) .
C28 C33 C35 C36 -108.8(3) .
C28 C33 C35 C34 75.1(4) .
C34 C35 C36 C37 -0.3(5) .
C33 C35 C36 C37 -176.5(3) .
C35 C36 C37 C38 3.5(5) .
C35 C36 C37 C40 -173.5(3) .
C36 C37 C38 C39 -2.4(5) .
C40 C37 C38 C39 174.6(3) .
C37 C38 C39 C34 -1.8(5) .
C37 C38 C39 C44 177.5(3) .
O4 C34 C39 C38 -175.2(3) .
C35 C34 C39 C38 5.1(4) .
O4 C34 C39 C44 5.6(4) .
C35 C34 C39 C44 -174.1(3) .
C36 C37 C40 C42 112.6(4) .
C38 C37 C40 C42 -64.3(5) .
C36 C37 C40 C43 -7.9(5) .
C38 C37 C40 C43 175.2(3) .
C36 C37 C40 C41 -127.4(4) .
C38 C37 C40 C41 55.7(5) .
C38 C39 C44 C2 109.0(3) .
C34 C39 C44 C2 -71.8(3) .
C1 C2 C44 C39 103.1(3) .
C3 C2 C44 C39 -72.2(3) .
C1 O1 C45 C46 -101.9(3) .
Ti2 O1 C45 C46 97.0(3) .
O1 C45 C46 C47 -175.8(3) .
C45 C46 C47 C48 175.1(3) .
C46 C47 C48 C49 -177.9(4) .
C94 O5 C50 C55 -106.3(3) .
Ti1 O5 C50 C55 86.1(3) .
C94 O5 C50 C51 76.6(3) .
Ti1 O5 C50 C51 -90.9(3) .
C55 C50 C51 C52 5.0(4) .
O5 C50 C51 C52 -178.0(3) .
C55 C50 C51 C93 -170.1(3) .
O5 C50 C51 C93 6.8(4) .
C50 C51 C52 C53 -2.9(5) .
C93 C51 C52 C53 172.5(3) .
C51 C52 C53 C54 -1.5(5) .
C51 C52 C53 C56 179.1(3) .
C52 C53 C54 C55 4.0(5) .
C56 C53 C54 C55 -176.6(3) .
C51 C50 C55 C54 -2.7(4) .
O5 C50 C55 C54 -179.7(2) .
C51 C50 C55 C60 176.2(3) .
O5 C50 C55 C60 -0.8(4) .
C53 C54 C55 C50 -2.0(4) .
C53 C54 C55 C60 179.2(3) .
C52 C53 C56 C59 177.8(5) .
C54 C53 C56 C59 -1.6(6) .
C52 C53 C56 C57X 1.7(11) .
C54 C53 C56 C57X -177.7(10) .
C52 C53 C56 C57 52.5(5) .
C54 C53 C56 C57 -126.9(5) .
C52 C53 C56 C58 -60.2(5) .
C54 C53 C56 C58 120.4(4) .
C52 C53 C56 C58X -129.7(7) .
C54 C53 C56 C58X 50.8(7) .
C52 C53 C56 C59X 121.7(6) .
C54 C53 C56 C59X -57.7(7) .
C50 C55 C60 C62 -104.5(3) .
C54 C55 C60 C62 74.3(3) .
Ti1 O6 C61 C62 105.2(4) .
Ti1 O6 C61 C66 -71.9(5) .
O6 C61 C62 C63 178.3(3) .
C66 C61 C62 C63 -4.5(5) .
O6 C61 C62 C60 -8.3(4) .
C66 C61 C62 C60 168.8(3) .
C55 C60 C62 C63 -124.7(3) .
C55 C60 C62 C61 62.1(4) .
C61 C62 C63 C64 1.5(5) .
C60 C62 C63 C64 -171.7(3) .
C62 C63 C64 C65 1.3(5) .
C62 C63 C64 C67 179.5(3) .
C63 C64 C65 C66 -1.1(5) .
C67 C64 C65 C66 -179.4(3) .
C64 C65 C66 C61 -1.7(5) .
C64 C65 C66 C71 172.1(3) .
O6 C61 C66 C65 -178.3(3) .
C62 C61 C66 C65 4.6(4) .
O6 C61 C66 C71 7.8(4) .
C62 C61 C66 C71 -169.2(3) .
C63 C64 C67 C68 3.8(5) .
C65 C64 C67 C68 -178.0(3) .
C63 C64 C67 C69 -116.3(3) .
C65 C64 C67 C69 61.9(4) .
C63 C64 C67 C70 123.6(3) .
C65 C64 C67 C70 -58.3(4) .
C65 C66 C71 C73 127.0(3) .
C61 C66 C71 C73 -59.5(4) .
Ti1 O7 C72 C77 89.7(3) .
Ti1 O7 C72 C73 -89.0(3) .
O7 C72 C73 C74 -179.7(3) .
C77 C72 C73 C74 1.5(4) .
O7 C72 C73 C71 0.9(4) .
C77 C72 C73 C71 -177.9(3) .
C66 C71 C73 C74 -81.9(4) .
C66 C71 C73 C72 97.5(3) .
C72 C73 C74 C75 -0.5(5) .
C71 C73 C74 C75 178.9(3) .
C73 C74 C75 C76 -0.1(5) .
C73 C74 C75 C78 179.7(3) .
C74 C75 C76 C77 -0.5(5) .
C78 C75 C76 C77 179.8(3) .
C75 C76 C77 C72 1.5(5) .
C75 C76 C77 C82 -174.4(3) .
O7 C72 C77 C76 179.2(3) .
C73 C72 C77 C76 -2.0(5) .
O7 C72 C77 C82 -5.0(4) .
C73 C72 C77 C82 173.8(3) .
C74 C75 C78 C79X 46.0(9) .
C76 C75 C78 C79X -134.3(8) .
C74 C75 C78 C80 -124.8(7) .
C76 C75 C78 C80 54.9(7) .
C74 C75 C78 C81X 176.4(7) .
C76 C75 C78 C81X -3.9(8) .
C74 C75 C78 C79 2.8(8) .
C76 C75 C78 C79 -177.4(7) .
C74 C75 C78 C81 117.2(6) .
C76 C75 C78 C81 -63.1(6) .
C74 C75 C78 C80X -73.5(6) .
C76 C75 C78 C80X 106.2(6) .
C76 C77 C82 C84 76.8(4) .
C72 C77 C82 C84 -99.0(4) .
Ti1 O8 C83 C84 -62.9(7) .
Ti1 O8 C83 C88 119.1(5) .
O8 C83 C84 C85 175.8(3) .
C88 C83 C84 C85 -6.3(5) .
O8 C83 C84 C82 -1.4(5) .
C88 C83 C84 C82 176.5(3) .
C77 C82 C84 C85 -96.2(4) .
C77 C82 C84 C83 80.9(4) .
C83 C84 C85 C86 1.2(5) .
C82 C84 C85 C86 178.3(3) .
C84 C85 C86 C87 3.5(5) .
C84 C85 C86 C89 -173.2(3) .
C85 C86 C87 C88 -3.4(5) .
C89 C86 C87 C88 173.3(3) .
C86 C87 C88 C83 -1.4(5) .
C86 C87 C88 C93 -179.7(3) .
O8 C83 C88 C87 -175.6(3) .
C84 C83 C88 C87 6.4(5) .
O8 C83 C88 C93 2.8(4) .
C84 C83 C88 C93 -175.2(3) .
C85 C86 C89 C92 -166.1(4) .
C87 C86 C89 C92 17.3(5) .
C85 C86 C89 C90 72.8(5) .
C87 C86 C89 C90 -103.7(4) .
C85 C86 C89 C91 -45.2(5) .
C87 C86 C89 C91 138.3(4) .
C87 C88 C93 C51 99.1(3) .
C83 C88 C93 C51 -79.2(4) .
C52 C51 C93 C88 -76.3(4) .
C50 C51 C93 C88 98.8(3) .
C50 O5 C94 C95 81.6(3) .
Ti1 O5 C94 C95 -113.2(2) .
O5 C94 C95 C96 -177.2(2) .
C94 C95 C96 C97 179.8(3) .
C95 C96 C97 C98 179.0(3) .
C121 O11 C99 C100 -106.4(3) .
C121 O11 C99 C104 81.0(4) .
C104 C99 C100 C101 0.0(4) .
O11 C99 C100 C101 -172.5(3) .
C104 C99 C100 C120 178.1(3) .
O11 C99 C100 C120 5.6(4) .
C99 C100 C101 C102 -0.3(4) .
C120 C100 C101 C102 -178.3(3) .
C100 C101 C102 C103 -0.4(4) .
C100 C101 C102 C105 179.2(3) .
C101 C102 C103 C104 1.3(4) .
C105 C102 C103 C104 -178.3(3) .
C102 C103 C104 C99 -1.5(5) .
C102 C103 C104 C109 178.8(3) .
C100 C99 C104 C103 0.8(4) .
O11 C99 C104 C103 173.2(3) .
C100 C99 C104 C109 -179.6(3) .
O11 C99 C104 C109 -7.2(4) .
C101 C102 C105 C106 -5.0(4) .
C103 C102 C105 C106 174.6(3) .
C101 C102 C105 C107 -124.4(3) .
C103 C102 C105 C107 55.2(4) .
C101 C102 C105 C108 115.8(3) .
C103 C102 C105 C108 -64.6(4) .
C103 C104 C109 C111 -141.0(3) .
C99 C104 C109 C111 39.4(5) .
O12 C110 C111 C112 -177.2(3) .
C115 C110 C111 C112 1.3(4) .
O12 C110 C111 C109 -1.2(4) .
C115 C110 C111 C109 177.4(3) .
C104 C109 C111 C112 -144.5(3) .
C104 C109 C111 C110 39.5(4) .
C110 C111 C112 C113 -0.4(4) .
C109 C111 C112 C113 -176.6(3) .
C111 C112 C113 C114 -1.1(4) .
C111 C112 C113 C116 176.9(3) .
C112 C113 C114 C115 1.7(4) .
C116 C113 C114 C115 -176.2(3) .
O12 C110 C115 C114 177.7(3) .
C111 C110 C115 C114 -0.8(4) .
O12 C110 C115 C120 0.8(4) 2_666
C111 C110 C115 C120 -177.7(3) 2_666
C113 C114 C115 C110 -0.8(4) .
C113 C114 C115 C120 176.2(3) 2_666
C114 C113 C116 C118 6.1(4) .
C112 C113 C116 C118 -171.6(3) .
C114 C113 C116 C117 -114.5(3) .
C112 C113 C116 C117 67.7(3) .
C114 C113 C116 C119 125.7(3) .
C112 C113 C116 C119 -52.1(4) .
C99 C100 C120 C115 -94.1(3) 2_666
C101 C100 C120 C115 83.9(3) 2_666
C99 O11 C121 C122 -170.2(3) .
O11 C121 C122 C123 -164.3(4) .
C121 C122 C123 C124 167.9(5) .
C122 C123 C124 C125 -160.7(8) .
