#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:49:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557159.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_1557159
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         'C108 H146 Cl2 O8 Ti2, 6(C2 H3 N)'
_chemical_formula_sum            'C120 H164 Cl2 N6 O8 Ti2'
_chemical_formula_weight         1985.26
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.5590(15)
_cell_angle_beta                 98.7810(13)
_cell_angle_gamma                102.0930(18)
_cell_formula_units_Z            2
_cell_length_a                   12.5697(2)
_cell_length_b                   18.1183(4)
_cell_length_c                   27.5282(3)
_cell_measurement_reflns_used    18860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.613
_cell_measurement_theta_min      3.371
_cell_volume                     5792.04(19)
_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    'SHELXL-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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       'ω scans'
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105088
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.398
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_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    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         21053
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1513P)²+5.1953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16916
_reflns_number_total             21053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cy02571e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 1557155--1557164.cif.

 Adding full bibliography for 1557155--1557164.cif.
;
_cod_original_cell_volume        5792.03(18)
_cod_database_code               1557159
_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   0.673
_shelx_estimated_absorpt_t_max   0.961
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 0.89488(5) 0.40858(4) 0.44960(2) 0.04132(19) Uani 1 1 d . . . . .
Cl1 Cl 0.99372(7) 0.54453(6) 0.45888(3) 0.0462(2) Uani 1 1 d . . . . .
O1 O 0.8568(2) 0.38880(17) 0.38118(9) 0.0443(6) Uani 1 1 d . . . . .
O2 O 0.7643(2) 0.42941(16) 0.46243(9) 0.0447(6) Uani 1 1 d . . . . .
O3 O 0.8638(2) 0.31501(17) 0.46232(10) 0.0472(6) Uani 1 1 d . . . . .
O4 O 1.0426(2) 0.35680(16) 0.42193(10) 0.0438(6) Uani 1 1 d . . . . .
C1 C 0.7979(3) 0.3603(2) 0.33220(13) 0.0396(8) Uani 1 1 d . . . . .
C2 C 0.8492(3) 0.3235(2) 0.29458(14) 0.0415(8) Uani 1 1 d . . . . .
C3 C 0.7847(3) 0.2883(2) 0.24477(14) 0.0442(9) Uani 1 1 d . . . . .
H3 H 0.817769 0.262426 0.218928 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6749(3) 0.2896(3) 0.23159(15) 0.0496(10) Uani 1 1 d . . . . .
C5 C 0.6306(3) 0.3329(3) 0.26952(14) 0.0462(9) Uani 1 1 d . . . . .
H5 H 0.556761 0.337457 0.260490 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6899(3) 0.3693(2) 0.31946(14) 0.0424(8) Uani 1 1 d . . . . .
C7 C 0.6002(4) 0.2450(3) 0.17786(16) 0.0590(12) Uani 1 1 d . . . . .
C8 C 0.6617(5) 0.2004(4) 0.1424(2) 0.0883(19) Uani 1 1 d . . . . .
H8A H 0.687191 0.161654 0.157177 0.132 Uiso 1 1 calc R U . . .
H8B H 0.726137 0.237674 0.138314 0.132 Uiso 1 1 calc R U . . .
H8C H 0.611557 0.173178 0.108746 0.132 Uiso 1 1 calc R U . . .
C9 C 0.5630(7) 0.3048(5) 0.1526(2) 0.108(2) Uani 1 1 d . . . . .
H9A H 0.509169 0.276424 0.120103 0.162 Uiso 1 1 calc R U . . .
H9B H 0.627959 0.338112 0.145909 0.162 Uiso 1 1 calc R U . . .
H9C H 0.528123 0.337945 0.175697 0.162 Uiso 1 1 calc R U . . .
C10 C 0.5010(5) 0.1899(5) 0.1836(2) 0.107(3) Uani 1 1 d . . . . .
H10A H 0.524893 0.153999 0.201643 0.160 Uiso 1 1 calc R U . . .
H10B H 0.454974 0.159288 0.149502 0.160 Uiso 1 1 calc R U . . .
H10C H 0.457456 0.220035 0.203352 0.160 Uiso 1 1 calc R U . . .
C11 C 0.6423(3) 0.4153(3) 0.36087(15) 0.0464(9) Uani 1 1 d . . . . .
H11A H 0.580096 0.432710 0.344498 0.056 Uiso 1 1 calc R U . . .
H11B H 0.700564 0.463091 0.382347 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6637(3) 0.3736(2) 0.44274(14) 0.0451(9) Uani 1 1 d . . . . .
C13 C 0.6001(3) 0.3667(2) 0.39502(14) 0.0444(9) Uani 1 1 d . . . . .
C14 C 0.4975(3) 0.3109(2) 0.37687(15) 0.0469(9) Uani 1 1 d . . . . .
H14 H 0.453054 0.307685 0.344863 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4578(3) 0.2596(3) 0.40403(16) 0.0494(10) Uani 1 1 d . . . . .
C16 C 0.5247(3) 0.2665(3) 0.45064(16) 0.0493(10) Uani 1 1 d . . . . .
H16 H 0.499579 0.231691 0.469577 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6263(3) 0.3217(3) 0.47096(15) 0.0473(9) Uani 1 1 d . . . . .
C18 C 0.3478(3) 0.1948(3) 0.38272(17) 0.0556(11) Uani 1 1 d . . . . .
C19 C 0.2718(4) 0.2105(4) 0.3403(2) 0.0871(19) Uani 1 1 d . . . . .
H19A H 0.261745 0.263812 0.352377 0.131 Uiso 1 1 calc R U . . .
H19B H 0.199281 0.171762 0.331023 0.131 Uiso 1 1 calc R U . . .
H19C H 0.305261 0.206273 0.310150 0.131 Uiso 1 1 calc R U . . .
C20 C 0.2843(4) 0.1879(3) 0.4254(2) 0.0668(13) Uani 1 1 d . . . . .
H20A H 0.331188 0.176476 0.453050 0.100 Uiso 1 1 calc R U . . .
H20B H 0.215809 0.145031 0.411379 0.100 Uiso 1 1 calc R U . . .
H20C H 0.265312 0.237662 0.439188 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3758(5) 0.1153(3) 0.3633(2) 0.0761(15) Uani 1 1 d . . . . .
H21A H 0.413264 0.116255 0.334638 0.114 Uiso 1 1 calc R U . . .
H21B H 0.306861 0.072689 0.351548 0.114 Uiso 1 1 calc R U . . .
H21C H 0.425006 0.106426 0.391233 0.114 Uiso 1 1 calc R U . . .
C22 C 0.6969(3) 0.3225(3) 0.52100(15) 0.0525(10) Uani 1 1 d . . . . .
H22A H 0.750948 0.374939 0.535958 0.063 Uiso 1 1 calc R U . . .
H22B H 0.647889 0.315895 0.545361 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8485(3) 0.2630(3) 0.49043(15) 0.0478(10) Uani 1 1 d . . . . .
C24 C 0.7606(3) 0.2598(3) 0.51633(15) 0.0514(10) Uani 1 1 d . . . . .
C25 C 0.7391(4) 0.1989(3) 0.53849(16) 0.0598(12) Uani 1 1 d . . . . .
H25 H 0.678914 0.194604 0.555621 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8018(4) 0.1440(3) 0.53668(17) 0.0655(14) Uani 1 1 d . . . . .
C27 C 0.8960(4) 0.1553(3) 0.51537(16) 0.0590(12) Uani 1 1 d . . . . .
H27 H 0.943878 0.121224 0.516361 0.071 Uiso 1 1 calc R U . . .
C28 C 0.9208(3) 0.2155(3) 0.49279(15) 0.0510(10) Uani 1 1 d . . . . .
C29 C 0.7685(5) 0.0731(3) 0.5577(2) 0.0773(16) Uani 1 1 d . . . . .
C30 C 0.7885(10) 0.0985(5) 0.6131(3) 0.161(5) Uani 1 1 d . . . . .
H30A H 0.738709 0.131489 0.623914 0.242 Uiso 1 1 calc R U . . .
H30B H 0.866116 0.129095 0.627266 0.242 Uiso 1 1 calc R U . . .
H30C H 0.774101 0.052213 0.625759 0.242 Uiso 1 1 calc R U . . .
C31 C 0.8485(7) 0.0150(5) 0.5476(3) 0.118(3) Uani 1 1 d . . . . .
H31A H 0.826621 -0.028513 0.562136 0.177 Uiso 1 1 calc R U . . .
H31B H 0.925912 0.044373 0.563959 0.177 Uiso 1 1 calc R U . . .
H31C H 0.841941 -0.006168 0.510508 0.177 Uiso 1 1 calc R U . . .
C32 C 0.6620(8) 0.0224(5) 0.5280(4) 0.159(5) Uani 1 1 d . . . . .
H32A H 0.651648 -0.029238 0.534337 0.239 Uiso 1 1 calc R U . . .
H32B H 0.659433 0.015757 0.491355 0.239 Uiso 1 1 calc R U . . .
H32C H 0.602483 0.046160 0.538089 0.239 Uiso 1 1 calc R U . . .
C33 C 1.0256(3) 0.2326(3) 0.47244(15) 0.0513(10) Uani 1 1 d . . . . .
H33A H 1.073845 0.199534 0.481982 0.062 Uiso 1 1 calc R U . . .
H33B H 1.066759 0.288614 0.489068 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0101(3) 0.2776(2) 0.39160(15) 0.0444(9) Uani 1 1 d . . . . .
C35 C 1.0026(3) 0.2171(3) 0.41464(16) 0.0476(9) Uani 1 1 d . . . . .
C36 C 0.9686(3) 0.1401(3) 0.38415(17) 0.0514(10) Uani 1 1 d . . . . .
H36 H 0.965073 0.099367 0.400358 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9389(3) 0.1184(3) 0.33031(17) 0.0506(10) Uani 1 1 d . . . . .
C38 C 0.9444(3) 0.1806(3) 0.30908(16) 0.0486(10) Uani 1 1 d . . . . .
H38 H 0.924487 0.168463 0.272719 0.058 Uiso 1 1 calc R U . . .
C39 C 0.9770(3) 0.2593(3) 0.33772(15) 0.0444(9) Uani 1 1 d . . . . .
C40 C 0.9044(4) 0.0322(3) 0.29799(19) 0.0623(12) Uani 1 1 d D . . . .
C41 C 1.0018(9) -0.0076(6) 0.3144(5) 0.096(4) Uani 0.591(11) 1 d D . P A 1
H41A H 1.071051 0.018537 0.306675 0.144 Uiso 0.591(11) 1 calc R U P A 1
H41B H 1.013241 -0.001872 0.351286 0.144 Uiso 0.591(11) 1 calc R U P A 1
H41C H 0.980572 -0.063827 0.295099 0.144 Uiso 0.591(11) 1 calc R U P A 1
C42 C 0.8940(11) 0.0193(6) 0.2405(3) 0.084(4) Uani 0.591(11) 1 d D . P A 1
H42A H 0.961540 0.050610 0.234421 0.125 Uiso 0.591(11) 1 calc R U P A 1
H42B H 0.884569 -0.036771 0.223354 0.125 Uiso 0.591(11) 1 calc R U P A 1
H42C H 0.829191 0.035749 0.226744 0.125 Uiso 0.591(11) 1 calc R U P A 1
C43 C 0.8044(10) -0.0135(6) 0.3119(4) 0.079(3) Uani 0.591(11) 1 d D . P A 1
H43A H 0.816897 -0.002363 0.349336 0.119 Uiso 0.591(11) 1 calc R U P A 1
H43B H 0.737976 0.002366 0.299379 0.119 Uiso 0.591(11) 1 calc R U P A 1
H43C H 0.793354 -0.070153 0.295988 0.119 Uiso 0.591(11) 1 calc R U P A 1
C41X C 0.9879(14) 0.0173(8) 0.2654(7) 0.089(6) Uani 0.409(11) 1 d D . P A 2
H41D H 1.000534 0.057793 0.247565 0.133 Uiso 0.409(11) 1 calc R U P A 2
H41E H 1.058236 0.019451 0.287378 0.133 Uiso 0.409(11) 1 calc R U P A 2
H41F H 0.959187 -0.034902 0.240096 0.133 Uiso 0.409(11) 1 calc R U P A 2
C42X C 0.7905(13) 0.0210(9) 0.2572(6) 0.099(6) Uani 0.409(11) 1 d D . P A 2
H42D H 0.804384 0.056675 0.236094 0.148 Uiso 0.409(11) 1 calc R U P A 2
H42E H 0.765435 -0.033753 0.235060 0.148 Uiso 0.409(11) 1 calc R U P A 2
H42F H 0.732854 0.033146 0.275833 0.148 Uiso 0.409(11) 1 calc R U P A 2
C43X C 0.8751(14) -0.0239(8) 0.3279(5) 0.077(4) Uani 0.409(11) 1 d D . P A 2
H43D H 0.820420 -0.008490 0.347561 0.116 Uiso 0.409(11) 1 calc R U P A 2
H43E H 0.843283 -0.077356 0.304384 0.116 Uiso 0.409(11) 1 calc R U P A 2
H43F H 0.942332 -0.023004 0.351666 0.116 Uiso 0.409(11) 1 calc R U P A 2
C44 C 0.9688(3) 0.3220(2) 0.31012(15) 0.0443(9) Uani 1 1 d . . . . .
H44A H 1.012674 0.374458 0.333152 0.053 Uiso 1 1 calc R U . . .
H44B H 1.000735 0.310456 0.279167 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1631(3) 0.3891(3) 0.44287(15) 0.0457(9) Uani 1 1 d D . . . .
H45A H 1.196712 0.345635 0.446934 0.055 Uiso 1 1 calc R U . . .
H45B H 1.175544 0.427107 0.477336 0.055 Uiso 1 1 calc R U . . .
C46 C 1.2197(3) 0.4297(3) 0.40910(15) 0.0463(9) Uani 1 1 d D . . . .
H46A H 1.183706 0.471227 0.403235 0.056 Uiso 1 1 calc R U . . .
H46B H 1.212333 0.391061 0.375360 0.056 Uiso 1 1 calc R U . . .
C47 C 1.3436(3) 0.4668(3) 0.43441(15) 0.0462(9) Uani 1 1 d D . . . .
H47A H 1.349979 0.501815 0.469293 0.055 Uiso 1 1 calc R U . . .
H47B H 1.379672 0.424316 0.438183 0.055 Uiso 1 1 calc R U . . .
C48 C 1.4058(3) 0.5143(3) 0.40415(14) 0.0462(9) Uani 1 1 d D . . . .
H48A H 1.363591 0.551552 0.395840 0.055 Uiso 1 1 calc R U . . .
H48B H 1.409574 0.477895 0.371328 0.055 Uiso 1 1 calc R U . . .
C49 C 1.5237(3) 0.5606(3) 0.43346(14) 0.0463(9) Uani 1 1 d D . . . .
H49A H 1.520412 0.593194 0.467670 0.056 Uiso 1 1 calc R U . . .
H49B H 1.567952 0.522995 0.438882 0.056 Uiso 1 1 calc R U . . .
C50 C 1.5822(3) 0.6138(3) 0.40563(15) 0.0479(9) Uani 1 1 d D . . . .
H50A H 1.541459 0.654392 0.402958 0.058 Uiso 1 1 calc R U . . .
H50B H 1.579331 0.581944 0.370286 0.058 Uiso 1 1 calc R U . . .
C51 C 1.7037(3) 0.6550(3) 0.43236(16) 0.0523(10) Uani 1 1 d D . . . .
H51A H 1.746127 0.614582 0.431478 0.063 Uiso 1 1 calc R U . . .
H51B H 1.707123 0.681764 0.468866 0.063 Uiso 1 1 calc R U . . .
C52 C 1.7599(4) 0.7160(3) 0.40803(17) 0.0603(12) Uani 1 1 d D . . . .
H52A H 1.841617 0.729088 0.420796 0.072 Uiso 1 1 calc R U . . .
H52B H 1.743893 0.691950 0.370315 0.072 Uiso 1 1 calc R U . . .
C53 C 1.7221(5) 0.7922(3) 0.4194(2) 0.0804(16) Uani 1 1 d D . . . .
H53A H 1.640482 0.779467 0.406600 0.097 Uiso 1 1 calc R U . . .
H53B H 1.738411 0.816686 0.457114 0.097 Uiso 1 1 calc R U . . .
C54 C 1.7792(7) 0.8507(4) 0.3948(3) 0.112(3) Uani 1 1 d D . . . .
H54A H 1.860016 0.864150 0.407806 0.168 Uiso 1 1 calc R U . . .
H54B H 1.752844 0.898625 0.403235 0.168 Uiso 1 1 calc R U . . .
H54C H 1.761780 0.827227 0.357411 0.168 Uiso 1 1 calc R U . . .
Ti1A Ti 0.08337(5) 0.52461(5) 0.06629(2) 0.0418(2) Uani 1 1 d . . . . .
Cl1A Cl -0.02361(8) 0.40725(7) -0.00398(4) 0.0569(3) Uani 1 1 d . . . . .
O1A O 0.1314(2) 0.61886(19) 0.11319(10) 0.0528(7) Uani 1 1 d . . . . .
O2A O 0.2202(2) 0.52375(17) 0.05057(9) 0.0431(6) Uani 1 1 d . . . . .
O3A O 0.0945(2) 0.46302(19) 0.10771(10) 0.0484(7) Uani 1 1 d . . . . .
O4A O -0.0773(2) 0.52864(18) 0.09753(9) 0.0468(7) Uani 1 1 d . . . . .
C1A C 0.1729(3) 0.6958(3) 0.13451(14) 0.0452(9) Uani 1 1 d . . . . .
C2A C 0.1063(4) 0.7380(3) 0.16091(15) 0.0487(10) Uani 1 1 d . . . . .
C3A C 0.1490(4) 0.8167(3) 0.1840(2) 0.0646(12) Uani 1 1 d . . . . .
H3A H 0.104683 0.845626 0.201752 0.078 Uiso 1 1 calc R U . . .
C4A C 0.2551(5) 0.8563(3) 0.1824(2) 0.0760(15) Uani 1 1 d . . . . .
C5A C 0.3187(4) 0.8108(3) 0.15515(19) 0.0637(12) Uani 1 1 d . . . . .
H5A H 0.391816 0.836611 0.153955 0.076 Uiso 1 1 calc R U . . .
C6A C 0.2796(4) 0.7323(3) 0.13083(15) 0.0491(10) Uani 1 1 d . . . . .
C7A C 0.3030(7) 0.9441(5) 0.2069(4) 0.117(3) Uani 1 1 d . . . . .
C8A C 0.2220(7) 0.9862(5) 0.2280(4) 0.124(3) Uani 1 1 d . . . . .
H8D H 0.201944 0.968461 0.257038 0.187 Uiso 1 1 calc R U . . .
H8E H 0.154877 0.974462 0.201161 0.187 Uiso 1 1 calc R U . . .
H8F H 0.256256 1.043209 0.239779 0.187 Uiso 1 1 calc R U . . .
C9A C 0.3229(10) 0.9807(6) 0.1609(6) 0.188(6) Uani 1 1 d . . . . .
H9D H 0.341185 1.038398 0.173727 0.282 Uiso 1 1 calc R U . . .
H9E H 0.255116 0.961494 0.133623 0.282 Uiso 1 1 calc R U . . .
H9F H 0.384689 0.964550 0.147151 0.282 Uiso 1 1 calc R U . . .
C10A C 0.4066(9) 0.9602(6) 0.2418(4) 0.182(6) Uani 1 1 d . . . . .
H10D H 0.394558 0.939375 0.270642 0.274 Uiso 1 1 calc R U . . .
H10E H 0.439258 1.017413 0.254715 0.274 Uiso 1 1 calc R U . . .
H10F H 0.457448 0.935035 0.224049 0.274 Uiso 1 1 calc R U . . .
C11A C 0.3433(3) 0.6857(3) 0.09726(15) 0.0502(10) Uani 1 1 d . . . . .
H11C H 0.298050 0.664812 0.061658 0.060 Uiso 1 1 calc R U . . .
H11D H 0.413185 0.722461 0.096657 0.060 Uiso 1 1 calc R U . . .
C12A C 0.3112(3) 0.5405(3) 0.09060(13) 0.0444(9) Uani 1 1 d . . . . .
C13A C 0.3724(3) 0.6177(3) 0.11386(14) 0.0465(9) Uani 1 1 d . . . . .
C14A C 0.4652(3) 0.6328(3) 0.15421(14) 0.0496(10) Uani 1 1 d . . . . .
H14A H 0.508631 0.685661 0.169925 0.060 Uiso 1 1 calc R U . . .
C15A C 0.4949(3) 0.5732(3) 0.17165(15) 0.0527(11) Uani 1 1 d . . . . .
C16A C 0.4297(3) 0.4967(3) 0.14780(14) 0.0499(10) Uani 1 1 d . . . . .
H16A H 0.448991 0.454978 0.159256 0.060 Uiso 1 1 calc R U . . .
C17A C 0.3368(3) 0.4784(3) 0.10755(14) 0.0462(9) Uani 1 1 d . . . . .
C18A C 0.5986(3) 0.5895(3) 0.21433(16) 0.0615(13) Uani 1 1 d . . . . .
C19A C 0.6774(4) 0.5451(5) 0.1942(2) 0.108(3) Uani 1 1 d . . . . .
H19D H 0.687857 0.553604 0.161280 0.162 Uiso 1 1 calc R U . . .
H19E H 0.646901 0.488674 0.189195 0.162 Uiso 1 1 calc R U . . .
H19F H 0.749209 0.563818 0.218862 0.162 Uiso 1 1 calc R U . . .
C20A C 0.5643(4) 0.5628(6) 0.2589(2) 0.125(3) Uani 1 1 d . . . . .
H20D H 0.527253 0.506223 0.246983 0.187 Uiso 1 1 calc R U . . .
H20E H 0.513025 0.592205 0.272705 0.187 Uiso 1 1 calc R U . . .
H20F H 0.630654 0.572773 0.285945 0.187 Uiso 1 1 calc R U . . .
C21A C 0.6582(7) 0.6754(5) 0.2358(4) 0.159(4) Uani 1 1 d . . . . .
H21D H 0.708057 0.684367 0.268981 0.239 Uiso 1 1 calc R U . . .
H21E H 0.603587 0.706623 0.240689 0.239 Uiso 1 1 calc R U . . .
H21F H 0.701867 0.691493 0.211896 0.239 Uiso 1 1 calc R U . . .
C22A C 0.2700(3) 0.3936(3) 0.08277(15) 0.0484(10) Uani 1 1 d . . . . .
H22C H 0.322991 0.360099 0.079601 0.058 Uiso 1 1 calc R U . . .
H22D H 0.231853 0.388942 0.047486 0.058 Uiso 1 1 calc R U . . .
C23A C 0.0970(3) 0.3960(3) 0.11920(14) 0.0437(9) Uani 1 1 d . . . . .
C24A C 0.1830(3) 0.3598(3) 0.10965(14) 0.0461(9) Uani 1 1 d . . . . .
C25A C 0.1800(3) 0.2894(3) 0.12135(16) 0.0513(10) Uani 1 1 d . . . . .
H25A H 0.238291 0.264624 0.115476 0.062 Uiso 1 1 calc R U . . .
C26A C 0.0945(4) 0.2535(3) 0.14146(16) 0.0539(10) Uani 1 1 d . . . . .
C27A C 0.0115(3) 0.2927(3) 0.15080(15) 0.0507(10) Uani 1 1 d . . . . .
H27A H -0.046752 0.269746 0.164961 0.061 Uiso 1 1 calc R U . . .
C28A C 0.0103(3) 0.3627(3) 0.14046(14) 0.0445(9) Uani 1 1 d . . . . .
C29A C 0.0912(4) 0.1740(3) 0.1525(2) 0.0642(12) Uani 1 1 d . . . . .
C30A C 0.1513(7) 0.1252(4) 0.1181(3) 0.100(2) Uani 1 1 d . . . . .
H30D H 0.145000 0.074194 0.125020 0.150 Uiso 1 1 calc R U . . .
H30E H 0.230103 0.153542 0.125218 0.150 Uiso 1 1 calc R U . . .
H30F H 0.117340 0.116632 0.081967 0.150 Uiso 1 1 calc R U . . .
C31A C -0.0294(5) 0.1255(4) 0.1434(3) 0.0937(19) Uani 1 1 d . . . . .
H31D H -0.029843 0.073329 0.147603 0.141 Uiso 1 1 calc R U . . .
H31E H -0.068876 0.119498 0.108523 0.141 Uiso 1 1 calc R U . . .
H31F H -0.066749 0.152767 0.168398 0.141 Uiso 1 1 calc R U . . .
C32A C 0.1474(6) 0.1888(4) 0.2083(2) 0.0880(18) Uani 1 1 d . . . . .
H32D H 0.110147 0.220587 0.230836 0.132 Uiso 1 1 calc R U . . .
H32E H 0.225964 0.217084 0.214191 0.132 Uiso 1 1 calc R U . . .
H32F H 0.142472 0.138181 0.215690 0.132 Uiso 1 1 calc R U . . .
C33A C -0.0866(3) 0.3999(3) 0.14426(15) 0.0451(9) Uani 1 1 d . . . . .
H33C H -0.139110 0.369563 0.159991 0.054 Uiso 1 1 calc R U . . .
H33D H -0.126160 0.393671 0.108928 0.054 Uiso 1 1 calc R U . . .
C34A C -0.0552(3) 0.5480(3) 0.15220(13) 0.0429(9) Uani 1 1 d . . . . .
C35A C -0.0593(3) 0.4866(3) 0.17459(14) 0.0424(9) Uani 1 1 d . . . . .
C36A C -0.0379(3) 0.5076(2) 0.22828(13) 0.0396(8) Uani 1 1 d . . . . .
H36A H -0.041420 0.466831 0.244410 0.048 Uiso 1 1 calc R U . . .
C37A C -0.0118(3) 0.5849(2) 0.25902(13) 0.0394(8) Uani 1 1 d . . . . .
C38A C -0.0038(3) 0.6441(3) 0.23477(14) 0.0414(8) Uani 1 1 d . . . . .
H38A H 0.016533 0.697691 0.255188 0.050 Uiso 1 1 calc R U . . .
C39A C -0.0249(3) 0.6267(3) 0.18086(14) 0.0443(9) Uani 1 1 d . . . . .
C40A C 0.0019(3) 0.6032(3) 0.31788(13) 0.0422(9) Uani 1 1 d . . . . .
C41A C 0.0930(3) 0.5670(3) 0.33910(14) 0.0498(10) Uani 1 1 d . . . . .
H41G H 0.163393 0.589022 0.330500 0.075 Uiso 1 1 calc R U . . .
H41H H 0.070570 0.509624 0.323731 0.075 Uiso 1 1 calc R U . . .
H41I H 0.102974 0.579542 0.376538 0.075 Uiso 1 1 calc R U . . .
C42A C -0.1099(3) 0.5646(3) 0.32857(14) 0.0501(10) Uani 1 1 d . . . . .
H42G H -0.102536 0.573443 0.365675 0.075 Uiso 1 1 calc R U . . .
H42H H -0.130450 0.507750 0.311113 0.075 Uiso 1 1 calc R U . . .
H42I H -0.167746 0.588002 0.315724 0.075 Uiso 1 1 calc R U . . .
C43A C 0.0338(4) 0.6915(3) 0.34510(14) 0.0515(10) Uani 1 1 d . . . . .
H43G H 0.101117 0.716949 0.335659 0.077 Uiso 1 1 calc R U . . .
H43H H 0.048147 0.700296 0.382382 0.077 Uiso 1 1 calc R U . . .
H43I H -0.027321 0.713995 0.334782 0.077 Uiso 1 1 calc R U . . .
C44A C -0.0120(3) 0.6954(3) 0.15794(15) 0.0503(10) Uani 1 1 d . . . . .
H44C H -0.051594 0.675373 0.121387 0.060 Uiso 1 1 calc R U . . .
H44D H -0.048955 0.733946 0.175916 0.060 Uiso 1 1 calc R U . . .
C45A C -0.1903(3) 0.5286(3) 0.07366(14) 0.0484(10) Uani 1 1 d D U . . .
H45C H -0.188272 0.542480 0.041186 0.058 Uiso 1 1 calc R U . . .
H45D H -0.215290 0.569594 0.096919 0.058 Uiso 1 1 calc R U . . .
C46A C -0.2727(3) 0.4503(3) 0.06249(16) 0.0584(11) Uani 1 1 d D U . . .
H46C H -0.279104 0.438481 0.095302 0.070 Uiso 1 1 calc R U . . .
H46D H -0.244436 0.408683 0.041623 0.070 Uiso 1 1 calc R U . . .
C47A C -0.3893(3) 0.4476(3) 0.03352(17) 0.0647(12) Uani 1 1 d D U . . .
H47C H -0.382350 0.463418 0.001993 0.078 Uiso 1 1 calc R U . . .
H47D H -0.420387 0.486152 0.055520 0.078 Uiso 1 1 calc R U . . .
C48A C -0.4707(4) 0.3645(3) 0.01856(19) 0.0667(13) Uani 1 1 d D U . . .
H48C H -0.432571 0.324920 0.003006 0.080 Uiso 1 1 calc R U . . .
H48D H -0.488805 0.353508 0.050224 0.080 Uiso 1 1 calc R U . . .
C49A C -0.5788(4) 0.3542(3) -0.01881(18) 0.0673(13) Uani 1 1 d D U . . .
H49C H -0.617622 0.393435 -0.003407 0.081 Uiso 1 1 calc R U . . .
H49D H -0.561358 0.364686 -0.050694 0.081 Uiso 1 1 calc R U . . .
C50A C -0.6551(4) 0.2729(4) -0.0322(2) 0.0822(16) Uani 1 1 d D U . . .
H50C H -0.670848 0.261966 -0.000134 0.099 Uiso 1 1 calc R U . . .
H50D H -0.616807 0.233828 -0.048285 0.099 Uiso 1 1 calc R U . . .
C51A C -0.7647(5) 0.2625(5) -0.0685(3) 0.119(3) Uani 1 1 d D U . . .
H51C H -0.748725 0.272755 -0.100661 0.143 Uiso 1 1 calc R U . . .
H51D H -0.802070 0.302354 -0.052562 0.143 Uiso 1 1 calc R U . . .
C52A C -0.8449(8) 0.1800(6) -0.0820(4) 0.162(4) Uani 1 1 d D U . . .
H52C H -0.803514 0.139454 -0.090989 0.194 Uiso 0.69(2) 1 calc R U P B 1
H52D H -0.903977 0.172486 -0.112334 0.194 Uiso 0.69(2) 1 calc R U P B 1
H52E H -0.865348 0.162876 -0.120002 0.194 Uiso 0.31(2) 1 calc R U P B 2
H52F H -0.796442 0.146850 -0.072684 0.194 Uiso 0.31(2) 1 calc R U P B 2
C53A C -0.8998(16) 0.1688(10) -0.0359(6) 0.178(7) Uani 0.69(2) 1 d D U P B 1
H53C H -0.842246 0.163278 -0.009160 0.214 Uiso 0.69(2) 1 calc R U P B 1
H53D H -0.921114 0.217855 -0.020924 0.214 Uiso 0.69(2) 1 calc R U P B 1
C54A C -0.9996(16) 0.1011(15) -0.0468(12) 0.205(9) Uani 0.69(2) 1 d D U P B 1
H54D H -1.025494 0.100865 -0.015024 0.307 Uiso 0.69(2) 1 calc R U P B 1
H54E H -1.059068 0.106351 -0.072227 0.307 Uiso 0.69(2) 1 calc R U P B 1
H54F H -0.979861 0.051539 -0.060412 0.307 Uiso 0.69(2) 1 calc R U P B 1
C53X C -0.952(2) 0.149(2) -0.0663(19) 0.199(11) Uani 0.31(2) 1 d D U P B 2
H53E H -0.967011 0.193440 -0.040958 0.238 Uiso 0.31(2) 1 calc R U P B 2
H53F H -1.014123 0.131360 -0.096847 0.238 Uiso 0.31(2) 1 calc R U P B 2
C54X C -0.950(4) 0.082(3) -0.043(2) 0.228(19) Uani 0.31(2) 1 d D U P B 2
H54G H -1.021230 0.065463 -0.033827 0.342 Uiso 0.31(2) 1 calc R U P B 2
H54H H -0.936780 0.037894 -0.068166 0.342 Uiso 0.31(2) 1 calc R U P B 2
H54I H -0.889617 0.100041 -0.012218 0.342 Uiso 0.31(2) 1 calc R U P B 2
N1 N 0.6427(12) 0.0578(8) 0.3904(6) 0.138(5) Uani 0.561(8) 1 d D U P C 1
C55 C 0.6617(9) 0.1141(7) 0.3774(5) 0.085(3) Uani 0.561(8) 1 d D U P C 1
C56 C 0.6906(4) 0.1797(3) 0.36042(19) 0.0652(12) Uani 1 1 d D U . . .
N1X N 0.6411(9) 0.1108(7) 0.2641(4) 0.081(3) Uani 0.439(8) 1 d D U P C 2
C55X C 0.6648(8) 0.1416(6) 0.3076(4) 0.056(3) Uani 0.439(8) 1 d D U P C 2
N2 N 0.3800(5) 0.7136(5) 0.3481(2) 0.111(2) Uani 1 1 d D . . . .
C57 C 0.3474(4) 0.7043(5) 0.3061(2) 0.0865(19) Uani 1 1 d D . . . .
C58 C 0.3000(5) 0.6898(5) 0.2520(2) 0.106(2) Uani 1 1 d D . . . .
H58A H 0.333232 0.652402 0.231127 0.158 Uiso 1 1 calc R U . . .
H58B H 0.315584 0.739601 0.243220 0.158 Uiso 1 1 calc R U . . .
H58C H 0.219244 0.667694 0.245184 0.158 Uiso 1 1 calc R U . . .
N3 N 0.3629(5) 0.3647(4) 0.2602(2) 0.1051(19) Uani 1 1 d D . . . .
C59 C 0.3145(4) 0.4084(4) 0.25452(19) 0.0748(16) Uani 1 1 d D . . . .
C60 C 0.2550(5) 0.4674(4) 0.2487(2) 0.094(2) Uani 1 1 d D . . . .
H60A H 0.274004 0.510213 0.280984 0.141 Uiso 1 1 calc R U . . .
H60B H 0.174526 0.443040 0.239938 0.141 Uiso 1 1 calc R U . . .
H60C H 0.276245 0.488740 0.221158 0.141 Uiso 1 1 calc R U . . .
N4 N 0.623(2) -0.1490(18) 0.1575(13) 0.221(10) Uani 0.5 1 d D U P . .
C61 C 0.635(3) -0.096(2) 0.1415(17) 0.249(16) Uani 0.5 1 d D U P . .
C62 C 0.622(3) -0.030(2) 0.1230(17) 0.253(15) Uani 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O3 Ti1 O1 106.67(13) .
O3 Ti1 O2 93.52(12) .
O1 Ti1 O2 95.91(11) .
O3 Ti1 O4 79.31(11) .
O1 Ti1 O4 77.97(10) .
O2 Ti1 O4 168.63(11) .
O3 Ti1 Cl1 158.86(9) .
O1 Ti1 Cl1 90.70(10) .
O2 Ti1 Cl1 96.65(9) .
O4 Ti1 Cl1 93.03(7) .
O3 Ti1 Cl1 83.19(9) 2_766
O1 Ti1 Cl1 162.18(9) 2_766
O2 Ti1 Cl1 98.29(8) 2_766
O4 Ti1 Cl1 89.67(7) 2_766
Cl1 Ti1 Cl1 77.04(4) 2_766
Ti1 Cl1 Ti1 102.96(4) 2_766
C1 O1 Ti1 161.5(2) .
C12 O2 Ti1 121.9(2) .
C23 O3 Ti1 158.1(3) .
C34 O4 C45 115.1(3) .
C34 O4 Ti1 115.0(2) .
C45 O4 Ti1 127.8(2) .
O1 C1 C6 120.6(3) .
O1 C1 C2 117.9(3) .
C6 C1 C2 121.5(3) .
C3 C2 C1 117.6(3) .
C3 C2 C44 123.6(3) .
C1 C2 C44 118.8(3) .
C4 C3 C2 122.6(4) .
C4 C3 H3 118.7 .
C2 C3 H3 118.7 .
C3 C4 C5 117.5(4) .
C3 C4 C7 122.9(4) .
C5 C4 C7 119.6(4) .
C6 C5 C4 122.7(4) .
C6 C5 H5 118.6 .
C4 C5 H5 118.6 .
C5 C6 C1 117.6(4) .
C5 C6 C11 123.1(3) .
C1 C6 C11 119.2(3) .
C10 C7 C8 110.3(5) .
C10 C7 C9 109.5(5) .
C8 C7 C9 106.8(5) .
C10 C7 C4 108.9(4) .
C8 C7 C4 112.1(4) .
C9 C7 C4 109.2(4) .
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 .
C6 C11 C13 112.2(3) .
C6 C11 H11A 109.2 .
C13 C11 H11A 109.2 .
C6 C11 H11B 109.2 .
C13 C11 H11B 109.2 .
H11A C11 H11B 107.9 .
O2 C12 C13 120.6(4) .
O2 C12 C17 119.4(3) .
C13 C12 C17 120.0(4) .
C12 C13 C14 119.1(4) .
C12 C13 C11 121.8(4) .
C14 C13 C11 119.0(3) .
C13 C14 C15 122.3(4) .
C13 C14 H14 118.9 .
C15 C14 H14 118.9 .
C16 C15 C14 117.1(4) .
C16 C15 C18 120.4(4) .
C14 C15 C18 122.4(4) .
C17 C16 C15 123.1(4) .
C17 C16 H16 118.4 .
C15 C16 H16 118.4 .
C16 C17 C12 118.4(4) .
C16 C17 C22 119.7(4) .
C12 C17 C22 121.9(3) .
C19 C18 C20 107.9(4) .
C19 C18 C15 112.3(4) .
C20 C18 C15 110.7(4) .
C19 C18 C21 110.9(5) .
C20 C18 C21 106.8(4) .
C15 C18 C21 108.2(4) .
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 .
C24 C22 C17 115.0(4) .
C24 C22 H22A 108.5 .
C17 C22 H22A 108.5 .
C24 C22 H22B 108.5 .
C17 C22 H22B 108.5 .
H22A C22 H22B 107.5 .
O3 C23 C28 118.8(4) .
O3 C23 C24 119.1(4) .
C28 C23 C24 122.1(4) .
C25 C24 C23 116.8(5) .
C25 C24 C22 122.8(4) .
C23 C24 C22 120.3(4) .
C24 C25 C26 122.7(5) .
C24 C25 H25 118.6 .
C26 C25 H25 118.6 .
C25 C26 C27 117.9(4) .
C25 C26 C29 120.8(5) .
C27 C26 C29 121.3(5) .
C28 C27 C26 121.1(5) .
C28 C27 H27 119.5 .
C26 C27 H27 119.5 .
C23 C28 C27 118.5(4) .
C23 C28 C33 118.9(4) .
C27 C28 C33 122.5(4) .
C32 C29 C30 120.0(7) .
C32 C29 C26 110.0(5) .
C30 C29 C26 110.9(5) .
C32 C29 C31 101.6(7) .
C30 C29 C31 102.1(7) .
C26 C29 C31 111.4(5) .
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 113.1(3) .
C28 C33 H33A 109.0 .
C35 C33 H33A 109.0 .
C28 C33 H33B 109.0 .
C35 C33 H33B 109.0 .
H33A C33 H33B 107.8 .
C35 C34 O4 120.3(4) .
C35 C34 C39 119.9(4) .
O4 C34 C39 119.7(4) .
C36 C35 C34 119.2(4) .
C36 C35 C33 118.2(4) .
C34 C35 C33 122.6(4) .
C35 C36 C37 123.3(4) .
C35 C36 H36 118.3 .
C37 C36 H36 118.3 .
C38 C37 C36 115.5(4) .
C38 C37 C40 123.0(4) .
C36 C37 C40 121.5(4) .
C39 C38 C37 123.9(4) .
C39 C38 H38 118.1 .
C37 C38 H38 118.1 .
C38 C39 C34 118.2(4) .
C38 C39 C44 118.8(4) .
C34 C39 C44 123.0(4) .
C43X C40 C41X 116.7(10) .
C43 C40 C42 114.0(7) .
C43X C40 C37 113.5(7) .
C41X C40 C37 109.2(7) .
C43 C40 C37 111.2(5) .
C42 C40 C37 114.7(5) .
C43 C40 C41 103.6(8) .
C42 C40 C41 104.7(7) .
C37 C40 C41 107.6(5) .
C43X C40 C42X 105.4(9) .
C41X C40 C42X 104.6(10) .
C37 C40 C42X 106.4(7) .
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 .
C2 C44 C39 110.7(3) .
C2 C44 H44A 109.5 .
C39 C44 H44A 109.5 .
C2 C44 H44B 109.5 .
C39 C44 H44B 109.5 .
H44A C44 H44B 108.1 .
O4 C45 C46 112.3(3) .
O4 C45 H45A 109.1 .
C46 C45 H45A 109.1 .
O4 C45 H45B 109.1 .
C46 C45 H45B 109.1 .
H45A C45 H45B 107.9 .
C45 C46 C47 110.1(3) .
C45 C46 H46A 109.6 .
C47 C46 H46A 109.6 .
C45 C46 H46B 109.6 .
C47 C46 H46B 109.6 .
H46A C46 H46B 108.2 .
C48 C47 C46 113.4(3) .
C48 C47 H47A 108.9 .
C46 C47 H47A 108.9 .
C48 C47 H47B 108.9 .
C46 C47 H47B 108.9 .
H47A C47 H47B 107.7 .
C47 C48 C49 112.7(3) .
C47 C48 H48A 109.1 .
C49 C48 H48A 109.1 .
C47 C48 H48B 109.1 .
C49 C48 H48B 109.1 .
H48A C48 H48B 107.8 .
C50 C49 C48 112.9(3) .
C50 C49 H49A 109.0 .
C48 C49 H49A 109.0 .
C50 C49 H49B 109.0 .
C48 C49 H49B 109.0 .
H49A C49 H49B 107.8 .
C49 C50 C51 113.3(3) .
C49 C50 H50A 108.9 .
C51 C50 H50A 108.9 .
C49 C50 H50B 108.9 .
C51 C50 H50B 108.9 .
H50A C50 H50B 107.7 .
C50 C51 C52 113.7(3) .
C50 C51 H51A 108.8 .
C52 C51 H51A 108.8 .
C50 C51 H51B 108.8 .
C52 C51 H51B 108.8 .
H51A C51 H51B 107.7 .
C53 C52 C51 113.8(4) .
C53 C52 H52A 108.8 .
C51 C52 H52A 108.8 .
C53 C52 H52B 108.8 .
C51 C52 H52B 108.8 .
H52A C52 H52B 107.7 .
C54 C53 C52 112.3(6) .
C54 C53 H53A 109.2 .
C52 C53 H53A 109.2 .
C54 C53 H53B 109.2 .
C52 C53 H53B 109.2 .
H53A C53 H53B 107.9 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
O1A Ti1A O3A 99.33(14) .
O1A Ti1A O2A 94.72(12) .
O3A Ti1A O2A 94.17(12) .
O1A Ti1A O4A 80.87(11) .
O3A Ti1A O4A 80.38(10) .
O2A Ti1A O4A 172.27(10) .
O1A Ti1A Cl1A 165.54(10) .
O3A Ti1A Cl1A 89.10(10) .
O2A Ti1A Cl1A 96.37(9) .
O4A Ti1A Cl1A 89.06(8) .
O1A Ti1A Cl1A 87.46(11) 2_565
O3A Ti1A Cl1A 167.13(10) 2_565
O2A Ti1A Cl1A 96.17(9) 2_565
O4A Ti1A Cl1A 90.00(7) 2_565
Cl1A Ti1A Cl1A 82.16(5) 2_565
Ti1A Cl1A Ti1A 97.84(5) 2_565
C1A O1A Ti1A 161.1(3) .
C12A O2A Ti1A 118.2(2) .
C23A O3A Ti1A 155.9(3) .
C34A O4A C45A 114.4(2) .
C34A O4A Ti1A 111.80(19) .
C45A O4A Ti1A 132.8(2) .
O1A C1A C6A 120.1(4) .
O1A C1A C2A 117.6(4) .
C6A C1A C2A 122.3(4) .
C3A C2A C1A 118.2(4) .
C3A C2A C44A 123.1(4) .
C1A C2A C44A 118.4(4) .
C2A C3A C4A 122.3(5) .
C2A C3A H3A 118.8 .
C4A C3A H3A 118.8 .
C3A C4A C5A 117.0(5) .
C3A C4A C7A 123.0(5) .
C5A C4A C7A 119.9(5) .
C6A C5A C4A 123.1(5) .
C6A C5A H5A 118.4 .
C4A C5A H5A 118.4 .
C5A C6A C1A 117.0(4) .
C5A C6A C11A 122.8(4) .
C1A C6A C11A 120.1(4) .
C10A C7A C8A 114.5(8) .
C10A C7A C4A 111.0(8) .
C8A C7A C4A 114.2(6) .
C10A C7A C9A 109.1(9) .
C8A C7A C9A 101.0(8) .
C4A C7A C9A 106.1(7) .
C7A C8A H8D 109.5 .
C7A C8A H8E 109.5 .
H8D C8A H8E 109.5 .
C7A C8A H8F 109.5 .
H8D C8A H8F 109.5 .
H8E C8A H8F 109.5 .
C7A C9A H9D 109.5 .
C7A C9A H9E 109.5 .
H9D C9A H9E 109.5 .
C7A C9A H9F 109.5 .
H9D C9A H9F 109.5 .
H9E C9A H9F 109.5 .
C7A C10A H10D 109.5 .
C7A C10A H10E 109.5 .
H10D C10A H10E 109.5 .
C7A C10A H10F 109.5 .
H10D C10A H10F 109.5 .
H10E C10A H10F 109.5 .
C13A C11A C6A 115.4(3) .
C13A C11A H11C 108.4 .
C6A C11A H11C 108.4 .
C13A C11A H11D 108.4 .
C6A C11A H11D 108.4 .
H11C C11A H11D 107.5 .
C13A C12A O2A 119.7(4) .
C13A C12A C17A 121.5(3) .
O2A C12A C17A 118.7(4) .
C12A C13A C14A 118.4(4) .
C12A C13A C11A 122.2(3) .
C14A C13A C11A 119.4(4) .
C15A C14A C13A 122.1(4) .
C15A C14A H14A 118.9 .
C13A C14A H14A 118.9 .
C14A C15A C16A 117.5(4) .
C14A C15A C18A 122.0(4) .
C16A C15A C18A 120.5(4) .
C15A C16A C17A 122.7(4) .
C15A C16A H16A 118.6 .
C17A C16A H16A 118.6 .
C12A C17A C16A 117.7(4) .
C12A C17A C22A 122.2(3) .
C16A C17A C22A 120.1(4) .
C19A C18A C21A 109.0(6) .
C19A C18A C20A 108.9(6) .
C21A C18A C20A 106.4(6) .
C19A C18A C15A 109.7(4) .
C21A C18A C15A 113.1(5) .
C20A C18A C15A 109.6(4) .
C18A C19A H19D 109.5 .
C18A C19A H19E 109.5 .
H19D C19A H19E 109.5 .
C18A C19A H19F 109.5 .
H19D C19A H19F 109.5 .
H19E C19A H19F 109.5 .
C18A C20A H20D 109.5 .
C18A C20A H20E 109.5 .
H20D C20A H20E 109.5 .
C18A C20A H20F 109.5 .
H20D C20A H20F 109.5 .
H20E C20A H20F 109.5 .
C18A C21A H21D 109.5 .
C18A C21A H21E 109.5 .
H21D C21A H21E 109.5 .
C18A C21A H21F 109.5 .
H21D C21A H21F 109.5 .
H21E C21A H21F 109.5 .
C17A C22A C24A 117.3(3) .
C17A C22A H22C 108.0 .
C24A C22A H22C 108.0 .
C17A C22A H22D 108.0 .
C24A C22A H22D 108.0 .
H22C C22A H22D 107.2 .
O3A C23A C24A 120.4(4) .
O3A C23A C28A 118.1(3) .
C24A C23A C28A 121.5(4) .
C25A C24A C23A 117.8(4) .
C25A C24A C22A 121.7(3) .
C23A C24A C22A 120.2(4) .
C24A C25A C26A 122.6(4) .
C24A C25A H25A 118.7 .
C26A C25A H25A 118.7 .
C25A C26A C27A 117.1(4) .
C25A C26A C29A 121.5(4) .
C27A C26A C29A 121.4(4) .
C28A C27A C26A 123.1(4) .
C28A C27A H27A 118.5 .
C26A C27A H27A 118.5 .
C27A C28A C23A 117.9(4) .
C27A C28A C33A 123.0(4) .
C23A C28A C33A 118.6(4) .
C32A C29A C30A 108.6(5) .
C32A C29A C31A 108.4(5) .
C30A C29A C31A 108.2(5) .
C32A C29A C26A 109.5(4) .
C30A C29A C26A 111.4(4) .
C31A C29A C26A 110.7(4) .
C29A C30A H30D 109.5 .
C29A C30A H30E 109.5 .
H30D C30A H30E 109.5 .
C29A C30A H30F 109.5 .
H30D C30A H30F 109.5 .
H30E C30A H30F 109.5 .
C29A C31A H31D 109.5 .
C29A C31A H31E 109.5 .
H31D C31A H31E 109.5 .
C29A C31A H31F 109.5 .
H31D C31A H31F 109.5 .
H31E C31A H31F 109.5 .
C29A C32A H32D 109.5 .
C29A C32A H32E 109.5 .
H32D C32A H32E 109.5 .
C29A C32A H32F 109.5 .
H32D C32A H32F 109.5 .
H32E C32A H32F 109.5 .
C28A C33A C35A 117.0(3) .
C28A C33A H33C 108.0 .
C35A C33A H33C 108.0 .
C28A C33A H33D 108.0 .
C35A C33A H33D 108.0 .
H33C C33A H33D 107.3 .
C39A C34A C35A 122.7(3) .
C39A C34A O4A 118.9(4) .
C35A C34A O4A 118.3(4) .
C34A C35A C36A 116.8(4) .
C34A C35A C33A 124.1(3) .
C36A C35A C33A 119.1(4) .
C37A C36A C35A 123.2(4) .
C37A C36A H36A 118.4 .
C35A C36A H36A 118.4 .
C36A C37A C38A 117.6(3) .
C36A C37A C40A 120.3(3) .
C38A C37A C40A 122.0(4) .
C37A C38A C39A 121.8(4) .
C37A C38A H38A 119.1 .
C39A C38A H38A 119.1 .
C34A C39A C38A 117.7(4) .
C34A C39A C44A 124.3(3) .
C38A C39A C44A 118.0(4) .
C43A C40A C42A 109.4(3) .
C43A C40A C37A 112.4(3) .
C42A C40A C37A 107.8(3) .
C43A C40A C41A 108.8(3) .
C42A C40A C41A 109.1(3) .
C37A C40A C41A 109.3(3) .
C40A C41A H41G 109.5 .
C40A C41A H41H 109.5 .
H41G C41A H41H 109.5 .
C40A C41A H41I 109.5 .
H41G C41A H41I 109.5 .
H41H C41A H41I 109.5 .
C40A C42A H42G 109.5 .
C40A C42A H42H 109.5 .
H42G C42A H42H 109.5 .
C40A C42A H42I 109.5 .
H42G C42A H42I 109.5 .
H42H C42A H42I 109.5 .
C40A C43A H43G 109.5 .
C40A C43A H43H 109.5 .
H43G C43A H43H 109.5 .
C40A C43A H43I 109.5 .
H43G C43A H43I 109.5 .
H43H C43A H43I 109.5 .
C2A C44A C39A 115.1(3) .
C2A C44A H44C 108.5 .
C39A C44A H44C 108.5 .
C2A C44A H44D 108.5 .
C39A C44A H44D 108.5 .
H44C C44A H44D 107.5 .
O4A C45A C46A 112.5(3) .
O4A C45A H45C 109.1 .
C46A C45A H45C 109.1 .
O4A C45A H45D 109.1 .
C46A C45A H45D 109.1 .
H45C C45A H45D 107.8 .
C45A C46A C47A 112.9(4) .
C45A C46A H46C 109.0 .
C47A C46A H46C 109.0 .
C45A C46A H46D 109.0 .
C47A C46A H46D 109.0 .
H46C C46A H46D 107.8 .
C46A C47A C48A 112.2(4) .
C46A C47A H47C 109.2 .
C48A C47A H47C 109.2 .
C46A C47A H47D 109.2 .
C48A C47A H47D 109.2 .
H47C C47A H47D 107.9 .
C49A C48A C47A 114.4(4) .
C49A C48A H48C 108.7 .
C47A C48A H48C 108.7 .
C49A C48A H48D 108.7 .
C47A C48A H48D 108.7 .
H48C C48A H48D 107.6 .
C50A C49A C48A 112.5(5) .
C50A C49A H49C 109.1 .
C48A C49A H49C 109.1 .
C50A C49A H49D 109.1 .
C48A C49A H49D 109.1 .
H49C C49A H49D 107.8 .
C49A C50A C51A 113.0(6) .
C49A C50A H50C 109.0 .
C51A C50A H50C 109.0 .
C49A C50A H50D 109.0 .
C51A C50A H50D 109.0 .
H50C C50A H50D 107.8 .
C50A C51A C52A 113.8(7) .
C50A C51A H51C 108.8 .
C52A C51A H51C 108.8 .
C50A C51A H51D 108.8 .
C52A C51A H51D 108.8 .
H51C C51A H51D 107.7 .
C53X C52A C51A 133(2) .
C51A C52A C53A 111.5(9) .
C51A C52A H52C 109.3 .
C53A C52A H52C 109.3 .
C51A C52A H52D 109.3 .
C53A C52A H52D 109.3 .
H52C C52A H52D 108.0 .
C53X C52A H52E 104.0 .
C51A C52A H52E 104.0 .
C53X C52A H52F 104.0 .
C51A C52A H52F 104.0 .
H52E C52A H52F 105.4 .
C54A C53A C52A 117.7(15) .
C54A C53A H53C 107.9 .
C52A C53A H53C 107.9 .
C54A C53A H53D 107.9 .
C52A C53A H53D 107.9 .
H53C C53A H53D 107.2 .
C53A C54A H54D 109.5 .
C53A C54A H54E 109.5 .
H54D C54A H54E 109.5 .
C53A C54A H54F 109.5 .
H54D C54A H54F 109.5 .
H54E C54A H54F 109.5 .
C54X C53X C52A 114(2) .
C54X C53X H53E 108.8 .
C52A C53X H53E 108.8 .
C54X C53X H53F 108.8 .
C52A C53X H53F 108.8 .
H53E C53X H53F 107.7 .
C53X C54X H54G 109.5 .
C53X C54X H54H 109.5 .
H54G C54X H54H 109.5 .
C53X C54X H54I 109.5 .
H54G C54X H54I 109.5 .
H54H C54X H54I 109.5 .
N1 C55 C56 175.9(14) .
N1X C55X C56 178.3(11) .
N2 C57 C58 177.1(8) .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
N3 C59 C60 177.8(7) .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
N4 C61 C62 165(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O3 1.792(3) .
Ti1 O1 1.794(2) .
Ti1 O2 1.825(3) .
Ti1 O4 2.390(3) .
Ti1 Cl1 2.4454(12) .
Ti1 Cl1 2.5257(10) 2_766
O1 C1 1.348(4) .
O2 C12 1.377(5) .
O3 C23 1.364(5) .
O4 C34 1.405(5) .
O4 C45 1.470(4) .
C1 C6 1.403(5) .
C1 C2 1.404(5) .
C2 C3 1.396(5) .
C2 C44 1.507(5) .
C3 C4 1.380(6) .
C3 H3 0.9500 .
C4 C5 1.401(6) .
C4 C7 1.543(5) .
C5 C6 1.380(5) .
C5 H5 0.9500 .
C6 C11 1.515(5) .
C7 C10 1.481(8) .
C7 C8 1.516(7) .
C7 C9 1.539(8) .
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 1.521(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.391(5) .
C12 C17 1.415(6) .
C13 C14 1.392(6) .
C14 C15 1.393(6) .
C14 H14 0.9500 .
C15 C16 1.384(6) .
C15 C18 1.537(6) .
C16 C17 1.381(6) .
C16 H16 0.9500 .
C17 C22 1.515(5) .
C18 C19 1.516(6) .
C18 C20 1.535(7) .
C18 C21 1.537(7) .
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 1.512(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.382(6) .
C23 C24 1.402(6) .
C24 C25 1.388(6) .
C25 C26 1.389(8) .
C25 H25 0.9500 .
C26 C27 1.400(7) .
C26 C29 1.544(7) .
C27 C28 1.390(6) .
C27 H27 0.9500 .
C28 C33 1.512(6) .
C29 C32 1.442(9) .
C29 C30 1.443(9) .
C29 C31 1.606(10) .
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 1.515(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.391(6) .
C34 C39 1.410(6) .
C35 C36 1.374(6) .
C36 C37 1.403(6) .
C36 H36 0.9500 .
C37 C38 1.388(6) .
C37 C40 1.524(7) .
C38 C39 1.382(6) .
C38 H38 0.9500 .
C39 C44 1.530(6) .
C40 C43X 1.486(11) .
C40 C41X 1.504(11) .
C40 C43 1.511(9) .
C40 C42 1.521(10) .
C40 C41 1.609(10) .
C40 C42X 1.619(13) .
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 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.496(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.535(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.524(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.525(5) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.518(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.528(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.535(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.528(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.513(8) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
Ti1A O1A 1.780(3) .
Ti1A O3A 1.795(3) .
Ti1A O2A 1.838(2) .
Ti1A O4A 2.320(2) .
Ti1A Cl1A 2.4518(13) .
Ti1A Cl1A 2.4678(13) 2_565
O1A C1A 1.323(5) .
O2A C12A 1.385(4) .
O3A C23A 1.334(5) .
O4A C34A 1.425(4) .
O4A C45A 1.471(4) .
C1A C6A 1.397(6) .
C1A C2A 1.410(6) .
C2A C3A 1.358(7) .
C2A C44A 1.504(6) .
C3A C4A 1.389(7) .
C3A H3A 0.9500 .
C4A C5A 1.424(7) .
C4A C7A 1.510(9) .
C5A C6A 1.356(7) .
C5A H5A 0.9500 .
C6A C11A 1.525(6) .
C7A C10A 1.422(12) .
C7A C8A 1.497(10) .
C7A C9A 1.598(15) .
C8A H8D 0.9800 .
C8A H8E 0.9800 .
C8A H8F 0.9800 .
C9A H9D 0.9800 .
C9A H9E 0.9800 .
C9A H9F 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11A C13A 1.510(6) .
C11A H11C 0.9900 .
C11A H11D 0.9900 .
C12A C13A 1.381(6) .
C12A C17A 1.398(6) .
C13A C14A 1.409(5) .
C14A C15A 1.383(6) .
C14A H14A 0.9500 .
C15A C16A 1.388(7) .
C15A C18A 1.537(5) .
C16A C17A 1.400(5) .
C16A H16A 0.9500 .
C17A C22A 1.513(6) .
C18A C19A 1.488(7) .
C18A C21A 1.499(10) .
C18A C20A 1.516(8) .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A C24A 1.521(6) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A C24A 1.402(5) .
C23A C28A 1.411(5) .
C24A C25A 1.387(6) .
C25A C26A 1.398(6) .
C25A H25A 0.9500 .
C26A C27A 1.401(6) .
C26A C29A 1.538(7) .
C27A C28A 1.370(6) .
C27A H27A 0.9500 .
C28A C33A 1.515(5) .
C29A C32A 1.520(8) .
C29A C30A 1.525(7) .
C29A C31A 1.533(8) .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A C35A 1.520(6) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C39A 1.384(6) .
C34A C35A 1.397(6) .
C35A C36A 1.398(5) .
C36A C37A 1.382(6) .
C36A H36A 0.9500 .
C37A C38A 1.394(6) .
C37A C40A 1.544(5) .
C38A C39A 1.408(5) .
C38A H38A 0.9500 .
C39A C44A 1.523(6) .
C40A C43A 1.521(6) .
C40A C42A 1.539(5) .
C40A C41A 1.545(5) .
C41A H41G 0.9800 .
C41A H41H 0.9800 .
C41A H41I 0.9800 .
C42A H42G 0.9800 .
C42A H42H 0.9800 .
C42A H42I 0.9800 .
C43A H43G 0.9800 .
C43A H43H 0.9800 .
C43A H43I 0.9800 .
C44A H44C 0.9900 .
C44A H44D 0.9900 .
C45A C46A 1.500(6) .
C45A H45C 0.9900 .
C45A H45D 0.9900 .
C46A C47A 1.544(5) .
C46A H46C 0.9900 .
C46A H46D 0.9900 .
C47A C48A 1.549(7) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C48A C49A 1.520(6) .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C49A C50A 1.500(8) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
C50A C51A 1.520(8) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51A C52A 1.537(11) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C52A C53X 1.514(18) .
C52A C53A 1.570(14) .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
C52A H52E 0.9900 .
C52A H52F 0.9900 .
C53A C54A 1.491(15) .
C53A H53C 0.9900 .
C53A H53D 0.9900 .
C54A H54D 0.9800 .
C54A H54E 0.9800 .
C54A H54F 0.9800 .
C53X C54X 1.513(19) .
C53X H53E 0.9900 .
C53X H53F 0.9900 .
C54X H54G 0.9800 .
C54X H54H 0.9800 .
C54X H54I 0.9800 .
N1 C55 1.154(13) .
C55 C56 1.382(11) .
C56 C55X 1.397(11) .
N1X C55X 1.149(12) .
N2 C57 1.124(7) .
C57 C58 1.451(8) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
N3 C59 1.121(7) .
C59 C60 1.455(8) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
N4 C61 1.141(16) .
C61 C62 1.441(17) .
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
C45 H45B O2 0.99 2.59 3.486(5) 150.5 2_766 yes
C45A H45C O2A 0.99 2.44 3.250(4) 138.9 2_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O3 Ti1 O1 C1 49.7(9) .
O2 Ti1 O1 C1 -45.8(8) .
O4 Ti1 O1 C1 124.5(8) .
Cl1 Ti1 O1 C1 -142.5(8) .
Cl1 Ti1 O1 C1 171.5(6) 2_766
O3 Ti1 O2 C12 -45.7(3) .
O1 Ti1 O2 C12 61.5(3) .
O4 Ti1 O2 C12 4.7(7) .
Cl1 Ti1 O2 C12 152.9(3) .
Cl1 Ti1 O2 C12 -129.3(3) 2_766
O1 Ti1 O3 C23 -169.6(7) .
O2 Ti1 O3 C23 -72.3(7) .
O4 Ti1 O3 C23 116.6(7) .
Cl1 Ti1 O3 C23 46.4(8) .
Cl1 Ti1 O3 C23 25.6(7) 2_766
Ti1 O1 C1 C6 52.3(10) .
Ti1 O1 C1 C2 -129.3(7) .
O1 C1 C2 C3 174.8(4) .
C6 C1 C2 C3 -6.9(6) .
O1 C1 C2 C44 -3.6(5) .
C6 C1 C2 C44 174.8(4) .
C1 C2 C3 C4 1.0(6) .
C44 C2 C3 C4 179.2(4) .
C2 C3 C4 C5 4.4(6) .
C2 C3 C4 C7 -174.7(4) .
C3 C4 C5 C6 -4.2(6) .
C7 C4 C5 C6 174.9(4) .
C4 C5 C6 C1 -1.4(6) .
C4 C5 C6 C11 -179.2(4) .
O1 C1 C6 C5 -174.6(4) .
C2 C1 C6 C5 7.1(6) .
O1 C1 C6 C11 3.3(6) .
C2 C1 C6 C11 -175.0(4) .
C3 C4 C7 C10 122.5(6) .
C5 C4 C7 C10 -56.6(6) .
C3 C4 C7 C8 0.2(7) .
C5 C4 C7 C8 -178.9(5) .
C3 C4 C7 C9 -118.0(5) .
C5 C4 C7 C9 62.9(6) .
C5 C6 C11 C13 98.8(4) .
C1 C6 C11 C13 -79.0(5) .
Ti1 O2 C12 C13 -89.6(4) .
Ti1 O2 C12 C17 88.9(4) .
O2 C12 C13 C14 -178.4(4) .
C17 C12 C13 C14 3.1(6) .
O2 C12 C13 C11 4.9(6) .
C17 C12 C13 C11 -173.6(4) .
C6 C11 C13 C12 98.6(4) .
C6 C11 C13 C14 -78.0(4) .
C12 C13 C14 C15 -2.3(6) .
C11 C13 C14 C15 174.4(4) .
C13 C14 C15 C16 0.4(6) .
C13 C14 C15 C18 -176.4(4) .
C14 C15 C16 C17 0.7(6) .
C18 C15 C16 C17 177.6(4) .
C15 C16 C17 C12 0.0(6) .
C15 C16 C17 C22 -177.0(4) .
O2 C12 C17 C16 179.5(4) .
C13 C12 C17 C16 -2.0(6) .
O2 C12 C17 C22 -3.5(6) .
C13 C12 C17 C22 175.0(4) .
C16 C15 C18 C19 163.6(5) .
C14 C15 C18 C19 -19.7(6) .
C16 C15 C18 C20 43.0(6) .
C14 C15 C18 C20 -140.3(4) .
C16 C15 C18 C21 -73.7(5) .
C14 C15 C18 C21 103.0(5) .
C16 C17 C22 C24 78.2(5) .
C12 C17 C22 C24 -98.7(5) .
Ti1 O3 C23 C28 -114.1(7) .
Ti1 O3 C23 C24 65.4(8) .
O3 C23 C24 C25 171.5(3) .
C28 C23 C24 C25 -9.1(6) .
O3 C23 C24 C22 -10.9(5) .
C28 C23 C24 C22 168.6(4) .
C17 C22 C24 C25 -114.4(4) .
C17 C22 C24 C23 68.1(5) .
C23 C24 C25 C26 1.4(6) .
C22 C24 C25 C26 -176.2(4) .
C24 C25 C26 C27 5.6(6) .
C24 C25 C26 C29 -174.6(4) .
C25 C26 C27 C28 -5.4(6) .
C29 C26 C27 C28 174.8(4) .
O3 C23 C28 C27 -171.2(4) .
C24 C23 C28 C27 9.3(6) .
O3 C23 C28 C33 10.9(6) .
C24 C23 C28 C33 -168.6(4) .
C26 C27 C28 C23 -1.8(6) .
C26 C27 C28 C33 176.0(4) .
C25 C26 C29 C32 64.0(9) .
C27 C26 C29 C32 -116.2(8) .
C25 C26 C29 C30 -71.1(8) .
C27 C26 C29 C30 108.7(8) .
C25 C26 C29 C31 175.9(5) .
C27 C26 C29 C31 -4.3(7) .
C23 C28 C33 C35 -67.8(5) .
C27 C28 C33 C35 114.3(5) .
C45 O4 C34 C35 79.0(4) .
Ti1 O4 C34 C35 -86.0(3) .
C45 O4 C34 C39 -105.7(4) .
Ti1 O4 C34 C39 89.3(3) .
O4 C34 C35 C36 178.8(3) .
C39 C34 C35 C36 3.5(6) .
O4 C34 C35 C33 1.6(6) .
C39 C34 C35 C33 -173.7(3) .
C28 C33 C35 C36 -72.8(5) .
C28 C33 C35 C34 104.4(5) .
C34 C35 C36 C37 -1.1(6) .
C33 C35 C36 C37 176.3(4) .
C35 C36 C37 C38 -0.9(6) .
C35 C36 C37 C40 178.5(4) .
C36 C37 C38 C39 0.3(6) .
C40 C37 C38 C39 -179.0(4) .
C37 C38 C39 C34 2.1(6) .
C37 C38 C39 C44 -174.2(4) .
C35 C34 C39 C38 -4.0(5) .
O4 C34 C39 C38 -179.3(3) .
C35 C34 C39 C44 172.1(3) .
O4 C34 C39 C44 -3.2(5) .
C38 C37 C40 C43X -164.5(8) .
C36 C37 C40 C43X 16.2(9) .
C38 C37 C40 C41X 63.4(10) .
C36 C37 C40 C41X -115.9(9) .
C38 C37 C40 C43 -121.9(7) .
C36 C37 C40 C43 58.7(8) .
C38 C37 C40 C42 9.3(8) .
C36 C37 C40 C42 -170.1(7) .
C38 C37 C40 C41 125.3(7) .
C36 C37 C40 C41 -54.0(7) .
C38 C37 C40 C42X -49.0(9) .
C36 C37 C40 C42X 131.7(8) .
C3 C2 C44 C39 -101.0(4) .
C1 C2 C44 C39 77.3(5) .
C38 C39 C44 C2 74.1(4) .
C34 C39 C44 C2 -102.0(4) .
C34 O4 C45 C46 93.4(4) .
Ti1 O4 C45 C46 -104.0(3) .
O4 C45 C46 C47 176.3(3) .
C45 C46 C47 C48 -176.0(4) .
C46 C47 C48 C49 171.5(4) .
C47 C48 C49 C50 -174.7(4) .
C48 C49 C50 C51 -175.0(4) .
C49 C50 C51 C52 -173.5(4) .
C50 C51 C52 C53 73.8(5) .
C51 C52 C53 C54 -179.9(5) .
O3A Ti1A O1A C1A 158.8(8) .
O2A Ti1A O1A C1A 63.8(8) .
O4A Ti1A O1A C1A -122.6(8) .
Cl1A Ti1A O1A C1A -76.2(9) .
Cl1A Ti1A O1A C1A -32.2(8) 2_565
O1A Ti1A O2A C12A 50.4(3) .
O3A Ti1A O2A C12A -49.4(3) .
Cl1A Ti1A O2A C12A -138.9(3) .
Cl1A Ti1A O2A C12A 138.3(3) 2_565
O1A Ti1A O3A C23A -166.5(6) .
O2A Ti1A O3A C23A -71.1(6) .
O4A Ti1A O3A C23A 114.5(6) .
Cl1A Ti1A O3A C23A 25.3(6) .
Cl1A Ti1A O3A C23A 72.3(8) 2_565
Ti1A O1A C1A C6A -58.9(9) .
Ti1A O1A C1A C2A 121.7(7) .
O1A C1A C2A C3A 178.5(4) .
C6A C1A C2A C3A -0.9(6) .
O1A C1A C2A C44A -7.2(5) .
C6A C1A C2A C44A 173.4(3) .
C1A C2A C3A C4A -0.2(7) .
C44A C2A C3A C4A -174.2(5) .
C2A C3A C4A C5A 0.3(8) .
C2A C3A C4A C7A 178.7(7) .
C3A C4A C5A C6A 0.7(8) .
C7A C4A C5A C6A -177.8(7) .
C4A C5A C6A C1A -1.7(7) .
C4A C5A C6A C11A 173.6(5) .
O1A C1A C6A C5A -177.6(4) .
C2A C1A C6A C5A 1.8(6) .
O1A C1A C6A C11A 6.9(6) .
C2A C1A C6A C11A -173.7(4) .
C3A C4A C7A C10A 125.0(9) .
C5A C4A C7A C10A -56.6(11) .
C3A C4A C7A C8A -6.2(12) .
C5A C4A C7A C8A 172.2(7) .
C3A C4A C7A C9A -116.6(8) .
C5A C4A C7A C9A 61.8(9) .
C5A C6A C11A C13A 120.9(5) .
C1A C6A C11A C13A -63.9(5) .
Ti1A O2A C12A C13A -88.9(4) .
Ti1A O2A C12A C17A 89.1(4) .
O2A C12A C13A C14A -179.5(3) .
C17A C12A C13A C14A 2.6(5) .
O2A C12A C13A C11A 0.2(5) .
C17A C12A C13A C11A -177.7(3) .
C6A C11A C13A C12A 100.2(4) .
C6A C11A C13A C14A -80.2(5) .
C12A C13A C14A C15A -1.3(6) .
C11A C13A C14A C15A 179.0(3) .
C13A C14A C15A C16A 0.1(6) .
C13A C14A C15A C18A 177.8(4) .
C14A C15A C16A C17A -0.1(6) .
C18A C15A C16A C17A -177.8(4) .
C13A C12A C17A C16A -2.5(5) .
O2A C12A C17A C16A 179.5(3) .
C13A C12A C17A C22A 179.5(3) .
O2A C12A C17A C22A 1.5(5) .
C15A C16A C17A C12A 1.2(5) .
C15A C16A C17A C22A 179.3(3) .
C14A C15A C18A C19A -119.1(6) .
C16A C15A C18A C19A 58.5(6) .
C14A C15A C18A C21A 2.8(8) .
C16A C15A C18A C21A -179.6(6) .
C14A C15A C18A C20A 121.4(6) .
C16A C15A C18A C20A -61.0(6) .
C12A C17A C22A C24A -99.7(4) .
C16A C17A C22A C24A 82.4(4) .
Ti1A O3A C23A C24A 64.9(7) .
Ti1A O3A C23A C28A -114.4(6) .
O3A C23A C24A C25A -178.7(3) .
C28A C23A C24A C25A 0.6(5) .
O3A C23A C24A C22A -4.2(5) .
C28A C23A C24A C22A 175.1(3) .
C17A C22A C24A C25A -127.9(4) .
C17A C22A C24A C23A 57.9(5) .
C23A C24A C25A C26A 0.8(6) .
C22A C24A C25A C26A -173.6(4) .
C24A C25A C26A C27A -1.5(6) .
C24A C25A C26A C29A 178.0(4) .
C25A C26A C27A C28A 1.0(6) .
C29A C26A C27A C28A -178.6(4) .
C26A C27A C28A C23A 0.3(6) .
C26A C27A C28A C33A 172.1(4) .
O3A C23A C28A C27A 178.2(3) .
C24A C23A C28A C27A -1.1(5) .
O3A C23A C28A C33A 6.0(5) .
C24A C23A C28A C33A -173.3(3) .
C25A C26A C29A C32A 93.7(5) .
C27A C26A C29A C32A -86.8(6) .
C25A C26A C29A C30A -26.4(7) .
C27A C26A C29A C30A 153.1(5) .
C25A C26A C29A C31A -146.9(5) .
C27A C26A C29A C31A 32.6(6) .
C27A C28A C33A C35A 130.5(4) .
C23A C28A C33A C35A -57.7(5) .
C45A O4A C34A C39A -82.4(4) .
Ti1A O4A C34A C39A 87.9(3) .
C45A O4A C34A C35A 101.1(4) .
Ti1A O4A C34A C35A -88.6(3) .
C39A C34A C35A C36A 4.0(5) .
O4A C34A C35A C36A -179.6(3) .
C39A C34A C35A C33A -176.8(3) .
O4A C34A C35A C33A -0.4(5) .
C28A C33A C35A C34A 101.8(4) .
C28A C33A C35A C36A -79.0(4) .
C34A C35A C36A C37A -1.1(5) .
C33A C35A C36A C37A 179.7(3) .
C35A C36A C37A C38A -1.8(5) .
C35A C36A C37A C40A 175.3(3) .
C36A C37A C38A C39A 2.1(5) .
C40A C37A C38A C39A -174.9(3) .
C35A C34A C39A C38A -3.7(5) .
O4A C34A C39A C38A 179.9(3) .
C35A C34A C39A C44A 175.8(3) .
O4A C34A C39A C44A -0.6(5) .
C37A C38A C39A C34A 0.6(5) .
C37A C38A C39A C44A -178.9(3) .
C36A C37A C40A C43A 178.3(3) .
C38A C37A C40A C43A -4.7(5) .
C36A C37A C40A C42A -61.0(4) .
C38A C37A C40A C42A 115.9(4) .
C36A C37A C40A C41A 57.4(4) .
C38A C37A C40A C41A -125.7(4) .
C3A C2A C44A C39A -123.2(5) .
C1A C2A C44A C39A 62.8(5) .
C34A C39A C44A C2A -103.3(4) .
C38A C39A C44A C2A 76.1(4) .
C34A O4A C45A C46A -88.0(4) .
Ti1A O4A C45A C46A 104.4(4) .
O4A C45A C46A C47A -175.4(3) .
C45A C46A C47A C48A 175.5(4) .
C46A C47A C48A C49A -168.6(4) .
C47A C48A C49A C50A -179.9(4) .
C48A C49A C50A C51A 178.6(5) .
C49A C50A C51A C52A -179.0(7) .
C50A C51A C52A C53X 107(2) .
C50A C51A C52A C53A 74.3(14) .
C51A C52A C53A C54A 164.8(19) .
C51A C52A C53X C54X -125(4) .
