# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1954689'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H127 Cl O9 Ti2, 9(C2 H3 N)'
_chemical_formula_sum            'C116 H154 Cl N9 O9 Ti2'
_chemical_formula_weight         1949.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.5998(4)
_cell_length_b                   13.18144(15)
_cell_length_c                   32.7719(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.6288(14)
_cell_angle_gamma                90
_cell_volume                     11118.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38277
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      29.28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             4184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_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_detector                 'CCD plate'
_diffrn_reflns_number            133050
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.582
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25475
_reflns_number_gt                20200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+17.5489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25475
_refine_ls_number_parameters     1241
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37862(2) 0.53789(3) 0.62288(2) 0.01424(9) Uani 1 1 d . . . . .
Ti2 Ti 0.46028(2) 0.47277(3) 0.72116(2) 0.01563(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44018(2) 0.39366(4) 0.64926(2) 0.01894(12) Uani 1 1 d . . . . .
O1 O 0.44569(6) 0.62969(12) 0.60395(5) 0.0162(3) Uani 1 1 d . . . . .
O2 O 0.34878(6) 0.66024(13) 0.61139(5) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.31908(6) 0.47340(13) 0.62794(5) 0.0179(3) Uani 1 1 d . . . . .
O4 O 0.37462(6) 0.48104(12) 0.57156(5) 0.0151(3) Uani 1 1 d . . . . .
O5 O 0.39031(6) 0.38475(13) 0.73749(5) 0.0180(3) Uani 1 1 d . . . . .
O6 O 0.45755(7) 0.53580(13) 0.76879(5) 0.0206(4) Uani 1 1 d . . . . .
O7 O 0.52207(6) 0.53269(12) 0.71833(5) 0.0190(4) Uani 1 1 d . . . . .
O8 O 0.49086(6) 0.35158(12) 0.73857(5) 0.0169(3) Uani 1 1 d . . . . .
O9 O 0.41054(7) 0.56651(14) 0.68346(5) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.4028(12) 0.619(2) 0.6943(10) 0.023 Uiso 1 1 d . U . . .
C1 C 0.43211(9) 0.66081(17) 0.56157(7) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.43982(9) 0.59230(17) 0.53124(7) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.42271(9) 0.61877(17) 0.48902(7) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.427496 0.571970 0.468276 0.019 Uiso 1 1 calc R U . . .
C4 C 0.39880(9) 0.71125(18) 0.47589(7) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.39119(9) 0.77643(18) 0.50705(8) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.374723 0.839800 0.498835 0.022 Uiso 1 1 calc R U . . .
C6 C 0.40666(9) 0.75296(17) 0.54989(8) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.38398(10) 0.73926(19) 0.42883(8) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.36255(18) 0.6471(2) 0.40151(9) 0.0516(10) Uani 1 1 d . . . . .
H8A H 0.352530 0.667351 0.371775 0.077 Uiso 1 1 calc R U . . .
H8B H 0.332089 0.620677 0.409710 0.077 Uiso 1 1 calc R U . . .
H8C H 0.389321 0.594379 0.405552 0.077 Uiso 1 1 calc R U . . .
C9 C 0.43281(13) 0.7761(3) 0.41735(10) 0.0474(9) Uani 1 1 d . . . . .
H9A H 0.446252 0.836329 0.434138 0.071 Uiso 1 1 calc R U . . .
H9B H 0.424521 0.793435 0.387307 0.071 Uiso 1 1 calc R U . . .
H9C H 0.459138 0.722444 0.423216 0.071 Uiso 1 1 calc R U . . .
C10 C 0.34303(11) 0.8225(2) 0.41876(9) 0.0302(6) Uani 1 1 d . . . . .
H10A H 0.356887 0.884443 0.434084 0.045 Uiso 1 1 calc R U . . .
H10B H 0.312014 0.800622 0.427349 0.045 Uiso 1 1 calc R U . . .
H10C H 0.333829 0.836133 0.388380 0.045 Uiso 1 1 calc R U . . .
C11 C 0.39149(9) 0.82519(18) 0.58085(8) 0.0192(5) Uani 1 1 d . . . . .
H11A H 0.411431 0.808096 0.609840 0.023 Uiso 1 1 calc R U . . .
H11B H 0.400617 0.895386 0.574719 0.023 Uiso 1 1 calc R U . . .
C12 C 0.31511(9) 0.73456(18) 0.59479(7) 0.0184(5) Uani 1 1 d . . . . .
C13 C 0.33409(10) 0.81969(18) 0.57836(7) 0.0193(5) Uani 1 1 d . . . . .
C14 C 0.29929(10) 0.89511(19) 0.56026(8) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.311688 0.952840 0.548436 0.028 Uiso 1 1 calc R U . . .
C15 C 0.24621(10) 0.8886(2) 0.55890(9) 0.0266(6) Uani 1 1 d . . . . .
C16 C 0.22961(10) 0.8041(2) 0.57678(9) 0.0253(6) Uani 1 1 d . . . . .
H16 H 0.193915 0.799159 0.576585 0.030 Uiso 1 1 calc R U . . .
C17 C 0.26294(10) 0.72583(19) 0.59509(8) 0.0211(5) Uani 1 1 d . . . . .
C18 C 0.20832(12) 0.9732(2) 0.53816(12) 0.0414(7) Uani 1 1 d D U . . .
C19 C 0.2281(3) 1.0729(5) 0.5566(4) 0.120(4) Uani 0.690(7) 1 d D U P A 1
H19A H 0.233495 1.070445 0.587288 0.180 Uiso 0.690(7) 1 calc R U P A 1
H19B H 0.261178 1.087951 0.549807 0.180 Uiso 0.690(7) 1 calc R U P A 1
H19C H 0.202800 1.125927 0.544864 0.180 Uiso 0.690(7) 1 calc R U P A 1
C20 C 0.1975(3) 0.9602(8) 0.4919(2) 0.105(3) Uani 0.690(7) 1 d D U P A 1
H20A H 0.184773 0.891196 0.484323 0.158 Uiso 0.690(7) 1 calc R U P A 1
H20B H 0.171111 1.009301 0.477934 0.158 Uiso 0.690(7) 1 calc R U P A 1
H20C H 0.229489 0.971325 0.482878 0.158 Uiso 0.690(7) 1 calc R U P A 1
C21 C 0.15349(18) 0.9593(4) 0.5475(2) 0.0452(13) Uani 0.690(7) 1 d D U P A 1
H21A H 0.156852 0.966765 0.577798 0.068 Uiso 0.690(7) 1 calc R U P A 1
H21B H 0.129534 1.010865 0.532077 0.068 Uiso 0.690(7) 1 calc R U P A 1
H21C H 0.139968 0.891620 0.538347 0.068 Uiso 0.690(7) 1 calc R U P A 1
C19X C 0.2094(8) 1.0531(11) 0.5737(4) 0.075(4) Uani 0.310(7) 1 d D U P A 2
H19D H 0.245473 1.070570 0.587567 0.112 Uiso 0.310(7) 1 calc R U P A 2
H19E H 0.190684 1.114281 0.561368 0.112 Uiso 0.310(7) 1 calc R U P A 2
H19F H 0.192634 1.024425 0.594571 0.112 Uiso 0.310(7) 1 calc R U P A 2
C20X C 0.1593(5) 0.9406(14) 0.5155(7) 0.109(5) Uani 0.310(7) 1 d D U P A 2
H20D H 0.138125 0.999506 0.503545 0.163 Uiso 0.310(7) 1 calc R U P A 2
H20E H 0.162929 0.895558 0.492596 0.163 Uiso 0.310(7) 1 calc R U P A 2
H20F H 0.142290 0.903877 0.534307 0.163 Uiso 0.310(7) 1 calc R U P A 2
C21X C 0.2336(4) 1.0425(9) 0.5075(4) 0.045(2) Uani 0.310(7) 1 d D U P A 2
H21D H 0.268113 1.065779 0.523157 0.067 Uiso 0.310(7) 1 calc R U P A 2
H21E H 0.236811 1.002188 0.483184 0.067 Uiso 0.310(7) 1 calc R U P A 2
H21F H 0.211259 1.101241 0.497811 0.067 Uiso 0.310(7) 1 calc R U P A 2
C22 C 0.24402(10) 0.6341(2) 0.61468(8) 0.0225(5) Uani 1 1 d . . . . .
H22A H 0.268767 0.619385 0.642119 0.027 Uiso 1 1 calc R U . . .
H22B H 0.209953 0.649974 0.620176 0.027 Uiso 1 1 calc R U . . .
C23 C 0.27663(9) 0.46552(18) 0.59409(7) 0.0173(5) Uani 1 1 d . . . . .
C24 C 0.23849(9) 0.54069(19) 0.58712(8) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.19512(9) 0.5295(2) 0.55299(8) 0.0217(5) Uani 1 1 d . . . . .
H25 H 0.168717 0.579815 0.548359 0.026 Uiso 1 1 calc R U . . .
C26 C 0.18919(9) 0.4474(2) 0.52557(8) 0.0213(5) Uani 1 1 d . . . . .
C27 C 0.22855(9) 0.37474(19) 0.53329(8) 0.0197(5) Uani 1 1 d . . . . .
H27 H 0.225196 0.317842 0.515004 0.024 Uiso 1 1 calc R U . . .
C28 C 0.27251(9) 0.38244(18) 0.56674(7) 0.0173(5) Uani 1 1 d . . . . .
C29 C 0.14030(9) 0.4324(2) 0.48969(8) 0.0259(6) Uani 1 1 d . . . . .
C30 C 0.11075(19) 0.5311(3) 0.47876(19) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.133947 0.583006 0.472304 0.157 Uiso 1 1 calc R U . . .
H30B H 0.097777 0.553247 0.502764 0.157 Uiso 1 1 calc R U . . .
H30C H 0.081402 0.520742 0.454149 0.157 Uiso 1 1 calc R U . . .
C31 C 0.10630(15) 0.3568(4) 0.50412(12) 0.0692(14) Uani 1 1 d . . . . .
H31A H 0.075897 0.341908 0.480905 0.104 Uiso 1 1 calc R U . . .
H31B H 0.094864 0.384916 0.527961 0.104 Uiso 1 1 calc R U . . .
H31C H 0.125921 0.294211 0.512911 0.104 Uiso 1 1 calc R U . . .
C32 C 0.15352(15) 0.3969(5) 0.45053(11) 0.0784(16) Uani 1 1 d . . . . .
H32A H 0.166972 0.327416 0.454633 0.118 Uiso 1 1 calc R U . . .
H32B H 0.180001 0.441548 0.444168 0.118 Uiso 1 1 calc R U . . .
H32C H 0.122292 0.398315 0.427031 0.118 Uiso 1 1 calc R U . . .
C33 C 0.31416(9) 0.30181(18) 0.57305(8) 0.0181(5) Uani 1 1 d . . . . .
H33A H 0.297016 0.234865 0.567056 0.022 Uiso 1 1 calc R U . . .
H33B H 0.333623 0.302084 0.603093 0.022 Uiso 1 1 calc R U . . .
C34 C 0.38388(9) 0.39936(17) 0.54963(7) 0.0150(4) Uani 1 1 d . . . . .
C35 C 0.35269(9) 0.31263(18) 0.54633(7) 0.0159(5) Uani 1 1 d . . . . .
C36 C 0.36222(9) 0.23325(18) 0.52117(7) 0.0174(5) Uani 1 1 d . . . . .
H36 H 0.340744 0.174711 0.517971 0.021 Uiso 1 1 calc R U . . .
C37 C 0.40212(9) 0.23650(17) 0.50048(7) 0.0164(5) Uani 1 1 d . . . . .
C38 C 0.43426(9) 0.32160(17) 0.50678(7) 0.0161(5) Uani 1 1 d . . . . .
H38 H 0.462447 0.324535 0.493883 0.019 Uiso 1 1 calc R U . . .
C39 C 0.42586(9) 0.40234(17) 0.53161(7) 0.0148(4) Uani 1 1 d . . . . .
C40 C 0.41052(10) 0.14660(18) 0.47319(8) 0.0189(5) Uani 1 1 d . . . . .
C41 C 0.36133(11) 0.1304(2) 0.43753(9) 0.0318(6) Uani 1 1 d . . . . .
H41A H 0.353479 0.192396 0.420625 0.048 Uiso 1 1 calc R U . . .
H41B H 0.332141 0.114113 0.449604 0.048 Uiso 1 1 calc R U . . .
H41C H 0.366919 0.074238 0.419566 0.048 Uiso 1 1 calc R U . . .
C42 C 0.42195(12) 0.0507(2) 0.50031(9) 0.0288(6) Uani 1 1 d . . . . .
H42A H 0.427347 -0.006592 0.482820 0.043 Uiso 1 1 calc R U . . .
H42B H 0.392513 0.036070 0.512309 0.043 Uiso 1 1 calc R U . . .
H42C H 0.453318 0.061132 0.523167 0.043 Uiso 1 1 calc R U . . .
C43 C 0.45613(11) 0.1635(2) 0.45349(9) 0.0275(6) Uani 1 1 d . . . . .
H43A H 0.461239 0.102750 0.437777 0.041 Uiso 1 1 calc R U . . .
H43B H 0.487685 0.176940 0.475799 0.041 Uiso 1 1 calc R U . . .
H43C H 0.448717 0.221648 0.434274 0.041 Uiso 1 1 calc R U . . .
C44 C 0.46370(9) 0.48939(17) 0.54310(7) 0.0146(4) Uani 1 1 d . . . . .
H44A H 0.479288 0.487954 0.573912 0.017 Uiso 1 1 calc R U . . .
H44B H 0.492093 0.479357 0.528946 0.017 Uiso 1 1 calc R U . . .
C45 C 0.49345(9) 0.67342(18) 0.63023(8) 0.0193(5) Uani 1 1 d . . . . .
H45A H 0.490742 0.676710 0.659777 0.023 Uiso 1 1 calc R U . . .
H45B H 0.497296 0.743614 0.620708 0.023 Uiso 1 1 calc R U . . .
C46 C 0.54127(9) 0.61294(18) 0.62862(8) 0.0194(5) Uani 1 1 d . . . . .
H46A H 0.545814 0.614226 0.599555 0.023 Uiso 1 1 calc R U . . .
H46B H 0.536563 0.541448 0.636133 0.023 Uiso 1 1 calc R U . . .
C47 C 0.58967(10) 0.6561(2) 0.65893(9) 0.0238(5) Uani 1 1 d . . . . .
H47A H 0.594892 0.726556 0.650343 0.029 Uiso 1 1 calc R U . . .
H47B H 0.583767 0.658818 0.687552 0.029 Uiso 1 1 calc R U . . .
C48 C 0.63891(11) 0.5958(2) 0.66084(10) 0.0344(7) Uani 1 1 d . . . . .
H48A H 0.646946 0.598387 0.632959 0.041 Uiso 1 1 calc R U . . .
H48B H 0.632993 0.523939 0.667099 0.041 Uiso 1 1 calc R U . . .
C49 C 0.68527(13) 0.6365(3) 0.69436(15) 0.0611(12) Uani 1 1 d . . . . .
H49A H 0.691968 0.706928 0.687785 0.092 Uiso 1 1 calc R U . . .
H49B H 0.715991 0.595063 0.694761 0.092 Uiso 1 1 calc R U . . .
H49C H 0.677599 0.633500 0.722055 0.092 Uiso 1 1 calc R U . . .
C50 C 0.40424(9) 0.33020(18) 0.77560(7) 0.0177(5) Uani 1 1 d . . . . .
C51 C 0.42130(9) 0.23042(18) 0.77464(7) 0.0182(5) Uani 1 1 d . . . . .
C52 C 0.43374(9) 0.17637(19) 0.81225(8) 0.0192(5) Uani 1 1 d . . . . .
H52 H 0.445619 0.108461 0.811986 0.023 Uiso 1 1 calc R U . . .
C53 C 0.42949(9) 0.21774(19) 0.85026(7) 0.0183(5) Uani 1 1 d . . . . .
C54 C 0.41404(9) 0.31856(19) 0.84995(7) 0.0189(5) Uani 1 1 d . . . . .
H54 H 0.411701 0.348811 0.875714 0.023 Uiso 1 1 calc R U . . .
C55 C 0.40184(9) 0.37704(18) 0.81330(8) 0.0187(5) Uani 1 1 d . . . . .
C56 C 0.44154(10) 0.1517(2) 0.88992(8) 0.0217(5) Uani 1 1 d . . . . .
C57 C 0.49721(11) 0.1124(3) 0.89867(10) 0.0355(7) Uani 1 1 d . . . . .
H57A H 0.501568 0.073482 0.874320 0.053 Uiso 1 1 calc R U . . .
H57B H 0.504454 0.068655 0.923653 0.053 Uiso 1 1 calc R U . . .
H57C H 0.521361 0.169892 0.903661 0.053 Uiso 1 1 calc R U . . .
C58 C 0.40474(11) 0.0602(2) 0.88288(9) 0.0278(6) Uani 1 1 d . . . . .
H58A H 0.368693 0.083935 0.876609 0.042 Uiso 1 1 calc R U . . .
H58B H 0.412095 0.018179 0.908381 0.042 Uiso 1 1 calc R U . . .
H58C H 0.409924 0.019865 0.859138 0.042 Uiso 1 1 calc R U . . .
C59 C 0.43513(14) 0.2097(2) 0.92867(9) 0.0381(7) Uani 1 1 d . . . . .
H59A H 0.458857 0.267882 0.933846 0.057 Uiso 1 1 calc R U . . .
H59B H 0.443203 0.164742 0.953275 0.057 Uiso 1 1 calc R U . . .
H59C H 0.399240 0.233793 0.923741 0.057 Uiso 1 1 calc R U . . .
C60 C 0.38886(10) 0.48856(19) 0.81675(8) 0.0203(5) Uani 1 1 d . . . . .
H60A H 0.370324 0.513905 0.788523 0.024 Uiso 1 1 calc R U . . .
H60B H 0.365153 0.495326 0.835529 0.024 Uiso 1 1 calc R U . . .
C61 C 0.46904(10) 0.57619(18) 0.80778(8) 0.0198(5) Uani 1 1 d . . . . .
C62 C 0.43631(10) 0.55330(18) 0.83368(8) 0.0200(5) Uani 1 1 d . . . . .
C63 C 0.44896(10) 0.59237(19) 0.87447(8) 0.0234(5) Uani 1 1 d . . . . .
H63 H 0.427428 0.576405 0.892708 0.028 Uiso 1 1 calc R U . . .
C64 C 0.49208(11) 0.6540(2) 0.88933(8) 0.0251(6) Uani 1 1 d . . . . .
C65 C 0.52304(11) 0.6769(2) 0.86181(8) 0.0257(6) Uani 1 1 d . . . . .
H65 H 0.552397 0.719733 0.871373 0.031 Uiso 1 1 calc R U . . .
C66 C 0.51220(10) 0.63903(19) 0.82084(8) 0.0216(5) Uani 1 1 d . . . . .
C67 C 0.50486(12) 0.7002(2) 0.93372(9) 0.0316(6) Uani 1 1 d . . . . .
C68 C 0.47250(16) 0.6541(3) 0.96126(10) 0.0461(9) Uani 1 1 d . . . . .
H68A H 0.435587 0.667035 0.948514 0.069 Uiso 1 1 calc R U . . .
H68B H 0.482478 0.684757 0.989394 0.069 Uiso 1 1 calc R U . . .
H68C H 0.478592 0.580743 0.963597 0.069 Uiso 1 1 calc R U . . .
C69 C 0.56260(14) 0.6853(3) 0.95477(10) 0.0519(10) Uani 1 1 d . . . . .
H69A H 0.570538 0.713043 0.983442 0.078 Uiso 1 1 calc R U . . .
H69B H 0.583390 0.720632 0.938396 0.078 Uiso 1 1 calc R U . . .
H69C H 0.570872 0.612774 0.955978 0.078 Uiso 1 1 calc R U . . .
C70 C 0.49300(12) 0.8140(2) 0.92934(10) 0.0362(7) Uani 1 1 d . . . . .
H70A H 0.456062 0.824006 0.915711 0.054 Uiso 1 1 calc R U . . .
H70B H 0.514025 0.845420 0.912159 0.054 Uiso 1 1 calc R U . . .
H70C H 0.501310 0.845428 0.957353 0.054 Uiso 1 1 calc R U . . .
C71 C 0.54542(10) 0.66510(19) 0.79109(8) 0.0233(5) Uani 1 1 d . . . . .
H71A H 0.567419 0.724368 0.802376 0.028 Uiso 1 1 calc R U . . .
H71B H 0.522531 0.684665 0.763435 0.028 Uiso 1 1 calc R U . . .
C72 C 0.56687(9) 0.51457(19) 0.74934(8) 0.0195(5) Uani 1 1 d . . . . .
C73 C 0.58011(10) 0.57805(19) 0.78471(8) 0.0215(5) Uani 1 1 d . . . . .
C74 C 0.62618(10) 0.5573(2) 0.81552(8) 0.0254(6) Uani 1 1 d . . . . .
H74 H 0.635684 0.600452 0.839446 0.030 Uiso 1 1 calc R U . . .
C75 C 0.65830(10) 0.4766(2) 0.81252(8) 0.0251(6) Uani 1 1 d . . . . .
C76 C 0.64308(10) 0.4144(2) 0.77701(8) 0.0234(5) Uani 1 1 d . . . . .
H76 H 0.664536 0.358605 0.774170 0.028 Uiso 1 1 calc R U . . .
C77 C 0.59779(9) 0.43112(19) 0.74570(8) 0.0193(5) Uani 1 1 d . . . . .
C78 C 0.70923(10) 0.4534(2) 0.84538(9) 0.0330(7) Uani 1 1 d . . . . .
C79 C 0.71793(13) 0.5254(3) 0.88293(11) 0.0470(9) Uani 1 1 d . . . . .
H79A H 0.751353 0.510070 0.902722 0.070 Uiso 1 1 calc R U . . .
H79B H 0.689916 0.516821 0.897147 0.070 Uiso 1 1 calc R U . . .
H79C H 0.718121 0.595552 0.873076 0.070 Uiso 1 1 calc R U . . .
C80 C 0.70812(14) 0.3449(3) 0.86185(12) 0.0506(10) Uani 1 1 d . . . . .
H80A H 0.703457 0.297036 0.838306 0.076 Uiso 1 1 calc R U . . .
H80B H 0.679246 0.337826 0.875223 0.076 Uiso 1 1 calc R U . . .
H80C H 0.740940 0.330374 0.882571 0.076 Uiso 1 1 calc R U . . .
C81 C 0.75454(12) 0.4644(3) 0.82509(12) 0.0488(9) Uani 1 1 d . . . . .
H81A H 0.787167 0.450213 0.846099 0.073 Uiso 1 1 calc R U . . .
H81B H 0.755302 0.533723 0.814465 0.073 Uiso 1 1 calc R U . . .
H81C H 0.750294 0.416304 0.801662 0.073 Uiso 1 1 calc R U . . .
C82 C 0.58306(10) 0.35902(19) 0.70874(8) 0.0199(5) Uani 1 1 d . . . . .
H82A H 0.614821 0.341706 0.699700 0.024 Uiso 1 1 calc R U . . .
H82B H 0.559177 0.394637 0.684994 0.024 Uiso 1 1 calc R U . . .
C83 C 0.51034(9) 0.26246(18) 0.72904(7) 0.0177(5) Uani 1 1 d . . . . .
C84 C 0.55729(9) 0.26101(18) 0.71719(7) 0.0184(5) Uani 1 1 d . . . . .
C85 C 0.57768(10) 0.16726(19) 0.71048(8) 0.0222(5) Uani 1 1 d . . . . .
H85 H 0.610035 0.165191 0.703186 0.027 Uiso 1 1 calc R U . . .
C86 C 0.55246(11) 0.0758(2) 0.71404(8) 0.0239(5) Uani 1 1 d . . . . .
C87 C 0.50428(11) 0.08150(19) 0.72320(8) 0.0222(5) Uani 1 1 d . . . . .
H87 H 0.485819 0.020531 0.724772 0.027 Uiso 1 1 calc R U . . .
C88 C 0.48216(10) 0.17375(18) 0.73015(7) 0.0190(5) Uani 1 1 d . . . . .
C89 C 0.57708(13) -0.0250(2) 0.70589(9) 0.0327(7) Uani 1 1 d . . . . .
C90 C 0.57954(19) -0.0298(3) 0.65983(11) 0.0547(11) Uani 1 1 d . . . . .
H90A H 0.596409 -0.093089 0.654910 0.082 Uiso 1 1 calc R U . . .
H90B H 0.599541 0.028072 0.653637 0.082 Uiso 1 1 calc R U . . .
H90C H 0.544241 -0.027393 0.641421 0.082 Uiso 1 1 calc R U . . .
C91 C 0.63265(16) -0.0331(3) 0.73388(13) 0.0560(10) Uani 1 1 d . . . . .
H91A H 0.631997 -0.028195 0.763586 0.084 Uiso 1 1 calc R U . . .
H91B H 0.653771 0.022228 0.727050 0.084 Uiso 1 1 calc R U . . .
H91C H 0.647681 -0.098351 0.728898 0.084 Uiso 1 1 calc R U . . .
C92 C 0.54681(17) -0.1159(2) 0.71556(13) 0.0515(10) Uani 1 1 d . . . . .
H92A H 0.511540 -0.114760 0.697083 0.077 Uiso 1 1 calc R U . . .
H92B H 0.545106 -0.112998 0.745064 0.077 Uiso 1 1 calc R U . . .
H92C H 0.564303 -0.178597 0.710774 0.077 Uiso 1 1 calc R U . . .
C93 C 0.42700(10) 0.17990(19) 0.73469(8) 0.0201(5) Uani 1 1 d . . . . .
H93A H 0.405708 0.217580 0.710248 0.024 Uiso 1 1 calc R U . . .
H93B H 0.412786 0.110270 0.733635 0.024 Uiso 1 1 calc R U . . .
C94 C 0.33431(9) 0.3992(2) 0.72181(8) 0.0222(5) Uani 1 1 d . . . . .
H94A H 0.327689 0.460793 0.703941 0.027 Uiso 1 1 calc R U . . .
H94B H 0.318924 0.410145 0.745999 0.027 Uiso 1 1 calc R U . . .
C95 C 0.30817(10) 0.3093(2) 0.69643(8) 0.0245(5) Uani 1 1 d . . . . .
H95A H 0.313529 0.247975 0.714441 0.029 Uiso 1 1 calc R U . . .
H95B H 0.323950 0.297004 0.672567 0.029 Uiso 1 1 calc R U . . .
C96 C 0.25001(10) 0.3291(2) 0.67958(9) 0.0292(6) Uani 1 1 d . . . . .
H96A H 0.233865 0.333722 0.703630 0.035 Uiso 1 1 calc R U . . .
H96B H 0.245007 0.395187 0.664740 0.035 Uiso 1 1 calc R U . . .
C97 C 0.22275(12) 0.2473(3) 0.64967(10) 0.0388(7) Uani 1 1 d . . . . .
H97A H 0.224633 0.182550 0.665328 0.047 Uiso 1 1 calc R U . . .
H97B H 0.241219 0.237676 0.627243 0.047 Uiso 1 1 calc R U . . .
C98 C 0.16602(13) 0.2719(4) 0.62936(14) 0.0657(12) Uani 1 1 d . . . . .
H98A H 0.146772 0.275254 0.651177 0.099 Uiso 1 1 calc R U . . .
H98B H 0.151053 0.218893 0.608933 0.099 Uiso 1 1 calc R U . . .
H98C H 0.163738 0.337455 0.614890 0.099 Uiso 1 1 calc R U . . .
N1 N 0.5901(3) 0.3689(5) 0.92301(18) 0.161(3) Uani 1 1 d D . . . .
C99 C 0.5704(2) 0.3678(3) 0.88806(16) 0.0749(14) Uani 1 1 d D . . . .
C100 C 0.54656(13) 0.3652(3) 0.84488(12) 0.0504(10) Uani 1 1 d D . . . .
H10D H 0.525432 0.303604 0.838243 0.076 Uiso 1 1 calc R U . . .
H10E H 0.573216 0.365182 0.828988 0.076 Uiso 1 1 calc R U . . .
H10F H 0.524291 0.424971 0.837123 0.076 Uiso 1 1 calc R U . . .
N2 N 0.5623(2) 0.9403(3) 0.83105(14) 0.0904(14) Uani 1 1 d D . . . .
C101 C 0.58090(18) 1.0173(3) 0.82995(13) 0.0591(11) Uani 1 1 d D . . . .
C102 C 0.6040(2) 1.1153(3) 0.82819(14) 0.0719(13) Uani 1 1 d D . . . .
H10P H 0.588604 1.146802 0.800812 0.108 Uiso 1 1 calc R U . . .
H10Q H 0.641538 1.107406 0.831795 0.108 Uiso 1 1 calc R U . . .
H10R H 0.597723 1.158317 0.850763 0.108 Uiso 1 1 calc R U . . .
N3 N 0.71107(19) 0.2414(5) 0.71051(19) 0.1143(19) Uani 1 1 d D . . . .
C103 C 0.7455(2) 0.2682(4) 0.69816(16) 0.0753(14) Uani 1 1 d D . . . .
C104 C 0.7893(2) 0.2996(5) 0.6821(2) 0.1018(19) Uani 1 1 d D . . . .
H10G H 0.819720 0.258235 0.695096 0.153 Uiso 1 1 calc R U . . .
H10H H 0.797024 0.371194 0.688825 0.153 Uiso 1 1 calc R U . . .
H10I H 0.780574 0.290333 0.651395 0.153 Uiso 1 1 calc R U . . .
N4 N 0.37436(12) 0.0867(2) 0.62604(10) 0.0517(8) Uani 1 1 d D . . . .
C105 C 0.41252(12) 0.1165(2) 0.62077(9) 0.0324(6) Uani 1 1 d D . . . .
C106 C 0.46025(11) 0.1549(2) 0.61364(9) 0.0285(6) Uani 1 1 d D . . . .
H10M H 0.478747 0.099887 0.603516 0.043 Uiso 1 1 calc R U . . .
H10N H 0.482034 0.181964 0.640080 0.043 Uiso 1 1 calc R U . . .
H10O H 0.452451 0.208999 0.592464 0.043 Uiso 1 1 calc R U . . .
N5 N 0.22838(19) 0.8809(6) 0.69399(17) 0.128(2) Uani 1 1 d D . . . .
C107 C 0.26574(18) 0.9090(4) 0.68369(14) 0.0671(12) Uani 1 1 d D . . . .
C108 C 0.30980(16) 0.9377(4) 0.67211(13) 0.0608(11) Uani 1 1 d D . . . .
H10J H 0.330105 0.877306 0.669202 0.091 Uiso 1 1 calc R U . . .
H10K H 0.330698 0.982427 0.693751 0.091 Uiso 1 1 calc R U . . .
H10L H 0.300056 0.973804 0.645120 0.091 Uiso 1 1 calc R U . . .
N6 N 0.40010(18) 0.7423(3) 0.72710(12) 0.0836(14) Uani 1 1 d D . . . .
C109 C 0.41464(18) 0.7893(3) 0.75746(12) 0.0614(11) Uani 1 1 d D . . . .
C110 C 0.43136(19) 0.8474(3) 0.79536(13) 0.0645(12) Uani 1 1 d D . . . .
H11C H 0.407404 0.904179 0.794747 0.097 Uiso 1 1 calc R U . . .
H11D H 0.466402 0.873642 0.797520 0.097 Uiso 1 1 calc R U . . .
H11E H 0.431716 0.804134 0.819751 0.097 Uiso 1 1 calc R U . . .
N7 N 0.3328(2) 1.0148(4) 0.77182(19) 0.1111(18) Uani 1 1 d D . . . .
C111 C 0.2976(3) 1.0696(5) 0.77142(16) 0.0873(17) Uani 1 1 d D . . . .
C112 C 0.2529(4) 1.1384(6) 0.7687(2) 0.147(3) Uani 1 1 d D . . . .
H11F H 0.265186 1.202334 0.783000 0.220 Uiso 1 1 calc R U . . .
H11G H 0.228049 1.106453 0.782222 0.220 Uiso 1 1 calc R U . . .
H11H H 0.235956 1.151876 0.738985 0.220 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.7949(17) . ?
Ti1 O4 1.8197(16) . ?
Ti1 O3 1.8415(17) . ?
Ti1 O9 1.9882(17) . ?
Ti1 O1 2.3646(17) . ?
Ti1 Cl1 2.5155(7) . ?
Ti2 O6 1.7856(17) . ?
Ti2 O8 1.8178(17) . ?
Ti2 O7 1.8470(18) . ?
Ti2 O9 1.9946(18) . ?
Ti2 O5 2.3662(17) . ?
Ti2 Cl1 2.5080(7) . ?
O1 C1 1.405(3) . ?
O1 C45 1.461(3) . ?
O2 C12 1.346(3) . ?
O3 C23 1.372(3) . ?
O4 C34 1.351(3) . ?
O5 C50 1.407(3) . ?
O5 C94 1.461(3) . ?
O6 C61 1.346(3) . ?
O7 C72 1.378(3) . ?
O8 C83 1.352(3) . ?
O9 H9 0.82(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.388(3) . ?
C2 C44 1.507(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C7 1.537(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(3) . ?
C7 C9 1.521(4) . ?
C7 C10 1.523(4) . ?
C7 C8 1.531(4) . ?
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(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(4) . ?
C12 C17 1.395(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.404(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 C18 1.541(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.514(4) . ?
C18 C20X 1.397(12) . ?
C18 C20 1.479(7) . ?
C18 C19 1.486(7) . ?
C18 C19X 1.567(11) . ?
C18 C21 1.574(6) . ?
C18 C21X 1.623(10) . ?
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 1.512(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.395(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.397(3) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 C29 1.530(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.511(3) . ?
C29 C32 1.489(5) . ?
C29 C31 1.500(5) . ?
C29 C30 1.515(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(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.389(3) . ?
C34 C35 1.400(3) . ?
C35 C36 1.394(3) . ?
C36 C37 1.397(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C40 1.535(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.510(3) . ?
C40 C43 1.527(4) . ?
C40 C42 1.531(4) . ?
C40 C41 1.533(3) . ?
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 1.513(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.524(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.520(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.527(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.394(3) . ?
C50 C55 1.397(3) . ?
C51 C52 1.389(3) . ?
C51 C93 1.510(3) . ?
C52 C53 1.390(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(3) . ?
C53 C56 1.530(3) . ?
C54 C55 1.395(3) . ?
C54 H54 0.9500 . ?
C55 C60 1.521(3) . ?
C56 C57 1.526(4) . ?
C56 C59 1.529(4) . ?
C56 C58 1.534(4) . ?
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 . ?
C60 C62 1.508(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.393(4) . ?
C61 C62 1.394(4) . ?
C62 C63 1.392(3) . ?
C63 C64 1.390(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.400(4) . ?
C64 C67 1.534(4) . ?
C65 C66 1.393(3) . ?
C65 H65 0.9500 . ?
C66 C71 1.511(4) . ?
C67 C68 1.523(5) . ?
C67 C69 1.529(4) . ?
C67 C70 1.532(4) . ?
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 1.520(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C77 1.396(4) . ?
C72 C73 1.401(3) . ?
C73 C74 1.404(3) . ?
C74 C75 1.383(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(4) . ?
C75 C78 1.533(4) . ?
C76 C77 1.389(3) . ?
C76 H76 0.9500 . ?
C77 C82 1.511(3) . ?
C78 C81 1.523(5) . ?
C78 C79 1.525(5) . ?
C78 C80 1.532(5) . ?
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 . ?
C82 C84 1.520(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C88 1.394(3) . ?
C83 C84 1.398(4) . ?
C84 C85 1.389(3) . ?
C85 C86 1.399(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.390(4) . ?
C86 C89 1.534(4) . ?
C87 C88 1.394(4) . ?
C87 H87 0.9500 . ?
C88 C93 1.514(4) . ?
C89 C92 1.521(5) . ?
C89 C90 1.529(4) . ?
C89 C91 1.534(5) . ?
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 1.513(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.528(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.514(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.523(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1 C99 1.133(6) . ?
C99 C100 1.398(6) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N2 C101 1.134(5) . ?
C101 C102 1.437(6) . ?
C102 H10P 0.9800 . ?
C102 H10Q 0.9800 . ?
C102 H10R 0.9800 . ?
N3 C103 1.146(6) . ?
C103 C104 1.455(7) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
N4 C105 1.142(4) . ?
C105 C106 1.440(4) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
N5 C107 1.187(6) . ?
C107 C108 1.373(6) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
N6 C109 1.152(5) . ?
C109 C110 1.431(5) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
N7 C111 1.181(7) . ?
C111 C112 1.478(8) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O4 104.87(8) . . ?
O2 Ti1 O3 95.10(8) . . ?
O4 Ti1 O3 92.42(7) . . ?
O2 Ti1 O9 95.37(8) . . ?
O4 Ti1 O9 155.72(8) . . ?
O3 Ti1 O9 99.09(7) . . ?
O2 Ti1 O1 78.94(7) . . ?
O4 Ti1 O1 80.80(7) . . ?
O3 Ti1 O1 169.39(7) . . ?
O9 Ti1 O1 90.26(7) . . ?
O2 Ti1 Cl1 165.04(6) . . ?
O4 Ti1 Cl1 83.54(5) . . ?
O3 Ti1 Cl1 96.90(6) . . ?
O9 Ti1 Cl1 73.95(6) . . ?
O1 Ti1 Cl1 90.46(4) . . ?
O6 Ti2 O8 104.37(8) . . ?
O6 Ti2 O7 94.48(8) . . ?
O8 Ti2 O7 93.34(8) . . ?
O6 Ti2 O9 94.95(8) . . ?
O8 Ti2 O9 155.93(8) . . ?
O7 Ti2 O9 99.40(7) . . ?
O6 Ti2 O5 79.78(7) . . ?
O8 Ti2 O5 79.24(7) . . ?
O7 Ti2 O5 169.06(7) . . ?
O9 Ti2 O5 90.42(7) . . ?
O6 Ti2 Cl1 165.61(6) . . ?
O8 Ti2 Cl1 84.37(5) . . ?
O7 Ti2 Cl1 96.42(6) . . ?
O9 Ti2 Cl1 74.03(6) . . ?
O5 Ti2 Cl1 90.88(4) . . ?
Ti2 Cl1 Ti1 88.54(2) . . ?
C1 O1 C45 115.83(18) . . ?
C1 O1 Ti1 112.71(13) . . ?
C45 O1 Ti1 130.43(14) . . ?
C12 O2 Ti1 162.28(16) . . ?
C23 O3 Ti1 120.86(14) . . ?
C34 O4 Ti1 147.53(15) . . ?
C50 O5 C94 113.29(18) . . ?
C50 O5 Ti2 113.92(13) . . ?
C94 O5 Ti2 130.31(14) . . ?
C61 O6 Ti2 164.58(17) . . ?
C72 O7 Ti2 120.25(15) . . ?
C83 O8 Ti2 149.12(15) . . ?
Ti1 O9 Ti2 123.38(10) . . ?
Ti1 O9 H9 120(2) . . ?
Ti2 O9 H9 117(2) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 O1 117.9(2) . . ?
C6 C1 O1 120.7(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C44 119.6(2) . . ?
C1 C2 C44 121.8(2) . . ?
C2 C3 C4 122.5(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C7 122.8(2) . . ?
C3 C4 C7 120.1(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C11 118.2(2) . . ?
C1 C6 C11 123.7(2) . . ?
C9 C7 C10 109.0(2) . . ?
C9 C7 C8 108.9(3) . . ?
C10 C7 C8 107.8(2) . . ?
C9 C7 C4 107.8(2) . . ?
C10 C7 C4 112.3(2) . . ?
C8 C7 C4 111.1(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 111.7(2) . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C13 118.2(2) . . ?
O2 C12 C17 119.9(2) . . ?
C13 C12 C17 121.8(2) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C11 123.1(2) . . ?
C12 C13 C11 118.6(2) . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.5(2) . . ?
C16 C15 C18 121.8(3) . . ?
C14 C15 C18 120.7(3) . . ?
C15 C16 C17 122.9(2) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 117.5(2) . . ?
C16 C17 C22 122.1(2) . . ?
C12 C17 C22 120.4(2) . . ?
C20 C18 C19 118.5(7) . . ?
C20X C18 C15 115.6(8) . . ?
C20 C18 C15 107.7(4) . . ?
C19 C18 C15 109.6(4) . . ?
C20X C18 C19X 116.2(12) . . ?
C15 C18 C19X 105.7(6) . . ?
C20 C18 C21 103.6(4) . . ?
C19 C18 C21 105.9(5) . . ?
C15 C18 C21 111.4(3) . . ?
C20X C18 C21X 108.8(9) . . ?
C15 C18 C21X 110.6(5) . . ?
C19X C18 C21X 98.6(7) . . ?
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 . . ?
C24 C22 C17 112.9(2) . . ?
C24 C22 H22A 109.0 . . ?
C17 C22 H22A 109.0 . . ?
C24 C22 H22B 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C24 119.6(2) . . ?
O3 C23 C28 119.4(2) . . ?
C24 C23 C28 120.9(2) . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 C22 121.6(2) . . ?
C25 C24 C22 120.0(2) . . ?
C26 C25 C24 122.4(2) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 C29 122.2(2) . . ?
C27 C26 C29 120.3(2) . . ?
C28 C27 C26 122.5(2) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C23 118.4(2) . . ?
C27 C28 C33 119.9(2) . . ?
C23 C28 C33 121.7(2) . . ?
C32 C29 C31 110.8(4) . . ?
C32 C29 C30 106.7(4) . . ?
C31 C29 C30 109.1(4) . . ?
C32 C29 C26 111.3(2) . . ?
C31 C29 C26 107.9(2) . . ?
C30 C29 C26 111.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 115.8(2) . . ?
C28 C33 H33A 108.3 . . ?
C35 C33 H33A 108.3 . . ?
C28 C33 H33B 108.3 . . ?
C35 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
O4 C34 C39 118.5(2) . . ?
O4 C34 C35 120.5(2) . . ?
C39 C34 C35 120.9(2) . . ?
C36 C35 C34 117.7(2) . . ?
C36 C35 C33 121.5(2) . . ?
C34 C35 C33 120.4(2) . . ?
C35 C36 C37 122.5(2) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C40 122.3(2) . . ?
C36 C37 C40 120.0(2) . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C34 C39 C38 119.5(2) . . ?
C34 C39 C44 118.2(2) . . ?
C38 C39 C44 122.1(2) . . ?
C43 C40 C42 107.6(2) . . ?
C43 C40 C41 108.3(2) . . ?
C42 C40 C41 109.5(2) . . ?
C43 C40 C37 112.4(2) . . ?
C42 C40 C37 109.6(2) . . ?
C41 C40 C37 109.3(2) . . ?
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 . . ?
C2 C44 C39 114.13(18) . . ?
C2 C44 H44A 108.7 . . ?
C39 C44 H44A 108.7 . . ?
C2 C44 H44B 108.7 . . ?
C39 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O1 C45 C46 112.64(19) . . ?
O1 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O1 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 111.1(2) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 114.1(2) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 112.1(3) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
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 . . ?
C51 C50 C55 121.7(2) . . ?
C51 C50 O5 118.4(2) . . ?
C55 C50 O5 119.9(2) . . ?
C52 C51 C50 118.0(2) . . ?
C52 C51 C93 119.3(2) . . ?
C50 C51 C93 122.7(2) . . ?
C51 C52 C53 122.6(2) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 117.3(2) . . ?
C52 C53 C56 119.4(2) . . ?
C54 C53 C56 123.3(2) . . ?
C53 C54 C55 122.6(2) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C50 117.7(2) . . ?
C54 C55 C60 118.6(2) . . ?
C50 C55 C60 123.7(2) . . ?
C57 C56 C59 108.7(2) . . ?
C57 C56 C53 109.7(2) . . ?
C59 C56 C53 112.2(2) . . ?
C57 C56 C58 108.3(2) . . ?
C59 C56 C58 108.5(2) . . ?
C53 C56 C58 109.3(2) . . ?
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 . . ?
C62 C60 C55 112.9(2) . . ?
C62 C60 H60A 109.0 . . ?
C55 C60 H60A 109.0 . . ?
C62 C60 H60B 109.0 . . ?
C55 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
O6 C61 C66 119.9(2) . . ?
O6 C61 C62 117.7(2) . . ?
C66 C61 C62 122.3(2) . . ?
C63 C62 C61 117.9(2) . . ?
C63 C62 C60 122.6(2) . . ?
C61 C62 C60 119.5(2) . . ?
C64 C63 C62 122.1(3) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 117.9(2) . . ?
C63 C64 C67 122.0(3) . . ?
C65 C64 C67 120.0(2) . . ?
C66 C65 C64 122.1(2) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C61 C66 C65 117.6(2) . . ?
C61 C66 C71 120.5(2) . . ?
C65 C66 C71 121.9(2) . . ?
C68 C67 C69 109.6(3) . . ?
C68 C67 C70 108.2(3) . . ?
C69 C67 C70 109.1(3) . . ?
C68 C67 C64 112.3(2) . . ?
C69 C67 C64 109.5(2) . . ?
C70 C67 C64 108.0(2) . . ?
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 . . ?
C66 C71 C73 113.0(2) . . ?
C66 C71 H71A 109.0 . . ?
C73 C71 H71A 109.0 . . ?
C66 C71 H71B 109.0 . . ?
C73 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
O7 C72 C77 119.5(2) . . ?
O7 C72 C73 119.8(2) . . ?
C77 C72 C73 120.7(2) . . ?
C72 C73 C74 118.0(2) . . ?
C72 C73 C71 122.0(2) . . ?
C74 C73 C71 119.9(2) . . ?
C75 C74 C73 122.8(2) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C76 117.1(2) . . ?
C74 C75 C78 123.7(2) . . ?
C76 C75 C78 119.1(2) . . ?
C77 C76 C75 122.5(2) . . ?
C77 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
C76 C77 C72 118.8(2) . . ?
C76 C77 C82 119.6(2) . . ?
C72 C77 C82 121.7(2) . . ?
C81 C78 C79 108.5(3) . . ?
C81 C78 C80 109.3(3) . . ?
C79 C78 C80 108.0(3) . . ?
C81 C78 C75 109.3(3) . . ?
C79 C78 C75 111.7(3) . . ?
C80 C78 C75 109.9(2) . . ?
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 . . ?
C77 C82 C84 115.2(2) . . ?
C77 C82 H82A 108.5 . . ?
C84 C82 H82A 108.5 . . ?
C77 C82 H82B 108.5 . . ?
C84 C82 H82B 108.5 . . ?
H82A C82 H82B 107.5 . . ?
O8 C83 C88 118.9(2) . . ?
O8 C83 C84 119.8(2) . . ?
C88 C83 C84 121.3(2) . . ?
C85 C84 C83 117.9(2) . . ?
C85 C84 C82 121.0(2) . . ?
C83 C84 C82 121.0(2) . . ?
C84 C85 C86 122.6(2) . . ?
C84 C85 H85 118.7 . . ?
C86 C85 H85 118.7 . . ?
C87 C86 C85 117.3(2) . . ?
C87 C86 C89 122.8(2) . . ?
C85 C86 C89 119.8(2) . . ?
C86 C87 C88 122.2(2) . . ?
C86 C87 H87 118.9 . . ?
C88 C87 H87 118.9 . . ?
C83 C88 C87 118.4(2) . . ?
C83 C88 C93 119.9(2) . . ?
C87 C88 C93 121.5(2) . . ?
C92 C89 C90 109.3(3) . . ?
C92 C89 C91 107.5(3) . . ?
C90 C89 C91 108.2(3) . . ?
C92 C89 C86 112.0(3) . . ?
C90 C89 C86 109.5(2) . . ?
C91 C89 C86 110.2(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 . . ?
C51 C93 C88 114.9(2) . . ?
C51 C93 H93A 108.5 . . ?
C88 C93 H93A 108.5 . . ?
C51 C93 H93B 108.5 . . ?
C88 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
O5 C94 C95 112.2(2) . . ?
O5 C94 H94A 109.2 . . ?
C95 C94 H94A 109.2 . . ?
O5 C94 H94B 109.2 . . ?
C95 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C94 C95 C96 110.3(2) . . ?
C94 C95 H95A 109.6 . . ?
C96 C95 H95A 109.6 . . ?
C94 C95 H95B 109.6 . . ?
C96 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C97 C96 C95 112.8(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 113.0(3) . . ?
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 . . ?
N1 C99 C100 179.2(8) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N2 C101 C102 179.4(7) . . ?
C101 C102 H10P 109.5 . . ?
C101 C102 H10Q 109.5 . . ?
H10P C102 H10Q 109.5 . . ?
C101 C102 H10R 109.5 . . ?
H10P C102 H10R 109.5 . . ?
H10Q C102 H10R 109.5 . . ?
N3 C103 C104 178.5(7) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N4 C105 C106 179.2(4) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N5 C107 C108 177.7(7) . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
N6 C109 C110 178.5(6) . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N7 C111 C112 177.2(6) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ti1 O2 C12 48.2(6) . . . . ?
O3 Ti1 O2 C12 -45.7(6) . . . . ?
O9 Ti1 O2 C12 -145.3(5) . . . . ?
O1 Ti1 O2 C12 125.5(6) . . . . ?
Cl1 Ti1 O2 C12 171.1(4) . . . . ?
O2 Ti1 O3 C23 63.83(18) . . . . ?
O4 Ti1 O3 C23 -41.33(18) . . . . ?
O9 Ti1 O3 C23 160.12(17) . . . . ?
O1 Ti1 O3 C23 8.6(5) . . . . ?
Cl1 Ti1 O3 C23 -125.11(16) . . . . ?
O2 Ti1 O4 C34 -177.4(3) . . . . ?
O3 Ti1 O4 C34 -81.5(3) . . . . ?
O9 Ti1 O4 C34 37.0(4) . . . . ?
O1 Ti1 O4 C34 106.7(3) . . . . ?
Cl1 Ti1 O4 C34 15.2(3) . . . . ?
O8 Ti2 O6 C61 49.9(6) . . . . ?
O7 Ti2 O6 C61 -44.7(6) . . . . ?
O9 Ti2 O6 C61 -144.6(6) . . . . ?
O5 Ti2 O6 C61 125.9(6) . . . . ?
Cl1 Ti2 O6 C61 176.1(5) . . . . ?
O6 Ti2 O7 C72 63.45(18) . . . . ?
O8 Ti2 O7 C72 -41.26(18) . . . . ?
O9 Ti2 O7 C72 159.23(17) . . . . ?
O5 Ti2 O7 C72 5.6(5) . . . . ?
Cl1 Ti2 O7 C72 -125.96(17) . . . . ?
O6 Ti2 O8 C83 -175.6(3) . . . . ?
O7 Ti2 O8 C83 -80.1(3) . . . . ?
O9 Ti2 O8 C83 42.0(4) . . . . ?
O5 Ti2 O8 C83 108.0(3) . . . . ?
Cl1 Ti2 O8 C83 16.0(3) . . . . ?
C45 O1 C1 C2 105.2(2) . . . . ?
Ti1 O1 C1 C2 -85.2(2) . . . . ?
C45 O1 C1 C6 -81.4(3) . . . . ?
Ti1 O1 C1 C6 88.1(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
O1 C1 C2 C3 174.8(2) . . . . ?
C6 C1 C2 C44 -175.5(2) . . . . ?
O1 C1 C2 C44 -2.2(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C44 C2 C3 C4 177.9(2) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C7 175.9(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C7 C4 C5 C6 -177.1(2) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C4 C5 C6 C11 -173.9(2) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
O1 C1 C6 C5 -175.9(2) . . . . ?
C2 C1 C6 C11 172.7(2) . . . . ?
O1 C1 C6 C11 -0.5(3) . . . . ?
C5 C4 C7 C9 98.0(3) . . . . ?
C3 C4 C7 C9 -79.5(3) . . . . ?
C5 C4 C7 C10 -22.1(3) . . . . ?
C3 C4 C7 C10 160.4(2) . . . . ?
C5 C4 C7 C8 -142.8(3) . . . . ?
C3 C4 C7 C8 39.7(3) . . . . ?
C5 C6 C11 C13 71.8(3) . . . . ?
C1 C6 C11 C13 -103.6(3) . . . . ?
Ti1 O2 C12 C13 -129.3(5) . . . . ?
Ti1 O2 C12 C17 52.0(6) . . . . ?
O2 C12 C13 C14 178.4(2) . . . . ?
C17 C12 C13 C14 -2.9(4) . . . . ?
O2 C12 C13 C11 -1.3(3) . . . . ?
C17 C12 C13 C11 177.5(2) . . . . ?
C6 C11 C13 C14 -106.7(3) . . . . ?
C6 C11 C13 C12 72.9(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C11 C13 C14 C15 -179.1(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C18 -179.4(3) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C18 C15 C16 C17 178.9(3) . . . . ?
C15 C16 C17 C12 -0.3(4) . . . . ?
C15 C16 C17 C22 179.7(2) . . . . ?
O2 C12 C17 C16 -178.8(2) . . . . ?
C13 C12 C17 C16 2.4(4) . . . . ?
O2 C12 C17 C22 1.1(3) . . . . ?
C13 C12 C17 C22 -177.7(2) . . . . ?
C16 C15 C18 C20X -37.9(12) . . . . ?
C14 C15 C18 C20X 142.1(12) . . . . ?
C16 C15 C18 C20 -102.9(5) . . . . ?
C14 C15 C18 C20 77.2(5) . . . . ?
C16 C15 C18 C19 127.0(6) . . . . ?
C14 C15 C18 C19 -52.9(7) . . . . ?
C16 C15 C18 C19X 92.2(8) . . . . ?
C14 C15 C18 C19X -87.8(8) . . . . ?
C16 C15 C18 C21 10.1(5) . . . . ?
C14 C15 C18 C21 -169.8(3) . . . . ?
C16 C15 C18 C21X -162.0(5) . . . . ?
C14 C15 C18 C21X 18.0(6) . . . . ?
C16 C17 C22 C24 103.6(3) . . . . ?
C12 C17 C22 C24 -76.3(3) . . . . ?
Ti1 O3 C23 C24 -90.8(2) . . . . ?
Ti1 O3 C23 C28 88.6(2) . . . . ?
O3 C23 C24 C25 -178.5(2) . . . . ?
C28 C23 C24 C25 2.1(4) . . . . ?
O3 C23 C24 C22 3.3(4) . . . . ?
C28 C23 C24 C22 -176.0(2) . . . . ?
C17 C22 C24 C23 99.3(3) . . . . ?
C17 C22 C24 C25 -78.8(3) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C22 C24 C25 C26 177.1(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C24 C25 C26 C29 176.6(2) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C29 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C23 1.3(4) . . . . ?
C26 C27 C28 C33 -179.1(2) . . . . ?
O3 C23 C28 C27 178.4(2) . . . . ?
C24 C23 C28 C27 -2.3(4) . . . . ?
O3 C23 C28 C33 -1.1(3) . . . . ?
C24 C23 C28 C33 178.2(2) . . . . ?
C25 C26 C29 C32 139.1(4) . . . . ?
C27 C26 C29 C32 -44.6(4) . . . . ?
C25 C26 C29 C31 -99.2(4) . . . . ?
C27 C26 C29 C31 77.1(4) . . . . ?
C25 C26 C29 C30 20.3(5) . . . . ?
C27 C26 C29 C30 -163.4(4) . . . . ?
C27 C28 C33 C35 82.0(3) . . . . ?
C23 C28 C33 C35 -98.5(3) . . . . ?
Ti1 O4 C34 C39 -103.8(3) . . . . ?
Ti1 O4 C34 C35 74.3(3) . . . . ?
O4 C34 C35 C36 176.2(2) . . . . ?
C39 C34 C35 C36 -5.8(3) . . . . ?
O4 C34 C35 C33 -10.3(3) . . . . ?
C39 C34 C35 C33 167.7(2) . . . . ?
C28 C33 C35 C36 -126.4(2) . . . . ?
C28 C33 C35 C34 60.3(3) . . . . ?
C34 C35 C36 C37 1.8(3) . . . . ?
C33 C35 C36 C37 -171.6(2) . . . . ?
C35 C36 C37 C38 2.2(3) . . . . ?
C35 C36 C37 C40 -179.9(2) . . . . ?
C36 C37 C38 C39 -2.3(3) . . . . ?
C40 C37 C38 C39 179.9(2) . . . . ?
O4 C34 C39 C38 -176.16(19) . . . . ?
C35 C34 C39 C38 5.8(3) . . . . ?
O4 C34 C39 C44 9.4(3) . . . . ?
C35 C34 C39 C44 -168.6(2) . . . . ?
C37 C38 C39 C34 -1.6(3) . . . . ?
C37 C38 C39 C44 172.6(2) . . . . ?
C38 C37 C40 C43 -1.6(3) . . . . ?
C36 C37 C40 C43 -179.5(2) . . . . ?
C38 C37 C40 C42 118.1(3) . . . . ?
C36 C37 C40 C42 -59.8(3) . . . . ?
C38 C37 C40 C41 -122.0(3) . . . . ?
C36 C37 C40 C41 60.2(3) . . . . ?
C3 C2 C44 C39 -68.6(3) . . . . ?
C1 C2 C44 C39 108.4(2) . . . . ?
C34 C39 C44 C2 -61.0(3) . . . . ?
C38 C39 C44 C2 124.7(2) . . . . ?
C1 O1 C45 C46 -87.3(2) . . . . ?
Ti1 O1 C45 C46 105.4(2) . . . . ?
O1 C45 C46 C47 -175.6(2) . . . . ?
C45 C46 C47 C48 176.8(2) . . . . ?
C46 C47 C48 C49 -175.0(3) . . . . ?
C94 O5 C50 C51 107.0(2) . . . . ?
Ti2 O5 C50 C51 -88.9(2) . . . . ?
C94 O5 C50 C55 -74.4(3) . . . . ?
Ti2 O5 C50 C55 89.7(2) . . . . ?
C55 C50 C51 C52 3.0(4) . . . . ?
O5 C50 C51 C52 -178.4(2) . . . . ?
C55 C50 C51 C93 -176.6(2) . . . . ?
O5 C50 C51 C93 2.0(3) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C93 C51 C52 C53 180.0(2) . . . . ?
C51 C52 C53 C54 -2.6(4) . . . . ?
C51 C52 C53 C56 177.2(2) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C56 C53 C54 C55 -178.2(2) . . . . ?
C53 C54 C55 C50 1.6(4) . . . . ?
C53 C54 C55 C60 -175.9(2) . . . . ?
C51 C50 C55 C54 -3.9(4) . . . . ?
O5 C50 C55 C54 177.5(2) . . . . ?
C51 C50 C55 C60 173.5(2) . . . . ?
O5 C50 C55 C60 -5.0(4) . . . . ?
C52 C53 C56 C57 58.8(3) . . . . ?
C54 C53 C56 C57 -121.5(3) . . . . ?
C52 C53 C56 C59 179.7(2) . . . . ?
C54 C53 C56 C59 -0.6(4) . . . . ?
C52 C53 C56 C58 -59.9(3) . . . . ?
C54 C53 C56 C58 119.9(3) . . . . ?
C54 C55 C60 C62 77.0(3) . . . . ?
C50 C55 C60 C62 -100.4(3) . . . . ?
Ti2 O6 C61 C66 50.1(7) . . . . ?
Ti2 O6 C61 C62 -130.4(6) . . . . ?
O6 C61 C62 C63 178.1(2) . . . . ?
C66 C61 C62 C63 -2.4(4) . . . . ?
O6 C61 C62 C60 -2.3(3) . . . . ?
C66 C61 C62 C60 177.2(2) . . . . ?
C55 C60 C62 C63 -106.1(3) . . . . ?
C55 C60 C62 C61 74.4(3) . . . . ?
C61 C62 C63 C64 1.2(4) . . . . ?
C60 C62 C63 C64 -178.4(2) . . . . ?
C62 C63 C64 C65 0.4(4) . . . . ?
C62 C63 C64 C67 177.7(2) . . . . ?
C63 C64 C65 C66 -0.9(4) . . . . ?
C67 C64 C65 C66 -178.2(2) . . . . ?
O6 C61 C66 C65 -178.5(2) . . . . ?
C62 C61 C66 C65 1.9(4) . . . . ?
O6 C61 C66 C71 1.9(4) . . . . ?
C62 C61 C66 C71 -177.6(2) . . . . ?
C64 C65 C66 C61 -0.2(4) . . . . ?
C64 C65 C66 C71 179.3(2) . . . . ?
C63 C64 C67 C68 11.7(4) . . . . ?
C65 C64 C67 C68 -171.0(3) . . . . ?
C63 C64 C67 C69 133.7(3) . . . . ?
C65 C64 C67 C69 -49.0(4) . . . . ?
C63 C64 C67 C70 -107.6(3) . . . . ?
C65 C64 C67 C70 69.7(3) . . . . ?
C61 C66 C71 C73 -74.8(3) . . . . ?
C65 C66 C71 C73 105.7(3) . . . . ?
Ti2 O7 C72 C77 87.7(3) . . . . ?
Ti2 O7 C72 C73 -90.3(2) . . . . ?
O7 C72 C73 C74 -179.8(2) . . . . ?
C77 C72 C73 C74 2.2(4) . . . . ?
O7 C72 C73 C71 2.4(4) . . . . ?
C77 C72 C73 C71 -175.7(2) . . . . ?
C66 C71 C73 C72 99.2(3) . . . . ?
C66 C71 C73 C74 -78.7(3) . . . . ?
C72 C73 C74 C75 -0.8(4) . . . . ?
C71 C73 C74 C75 177.1(2) . . . . ?
C73 C74 C75 C76 -0.2(4) . . . . ?
C73 C74 C75 C78 178.9(3) . . . . ?
C74 C75 C76 C77 -0.2(4) . . . . ?
C78 C75 C76 C77 -179.4(3) . . . . ?
C75 C76 C77 C72 1.5(4) . . . . ?
C75 C76 C77 C82 -178.4(2) . . . . ?
O7 C72 C77 C76 179.4(2) . . . . ?
C73 C72 C77 C76 -2.5(4) . . . . ?
O7 C72 C77 C82 -0.7(4) . . . . ?
C73 C72 C77 C82 177.3(2) . . . . ?
C74 C75 C78 C81 -116.1(3) . . . . ?
C76 C75 C78 C81 63.0(4) . . . . ?
C74 C75 C78 C79 4.0(4) . . . . ?
C76 C75 C78 C79 -176.9(3) . . . . ?
C74 C75 C78 C80 123.9(3) . . . . ?
C76 C75 C78 C80 -57.0(4) . . . . ?
C76 C77 C82 C84 80.3(3) . . . . ?
C72 C77 C82 C84 -99.6(3) . . . . ?
Ti2 O8 C83 C88 -106.8(3) . . . . ?
Ti2 O8 C83 C84 71.4(4) . . . . ?
O8 C83 C84 C85 175.7(2) . . . . ?
C88 C83 C84 C85 -6.1(3) . . . . ?
O8 C83 C84 C82 -8.8(3) . . . . ?
C88 C83 C84 C82 169.4(2) . . . . ?
C77 C82 C84 C85 -124.1(2) . . . . ?
C77 C82 C84 C83 60.6(3) . . . . ?
C83 C84 C85 C86 1.7(4) . . . . ?
C82 C84 C85 C86 -173.8(2) . . . . ?
C84 C85 C86 C87 2.3(4) . . . . ?
C84 C85 C86 C89 179.6(2) . . . . ?
C85 C86 C87 C88 -2.2(4) . . . . ?
C89 C86 C87 C88 -179.4(2) . . . . ?
O8 C83 C88 C87 -175.5(2) . . . . ?
C84 C83 C88 C87 6.3(3) . . . . ?
O8 C83 C88 C93 10.2(3) . . . . ?
C84 C83 C88 C93 -168.1(2) . . . . ?
C86 C87 C88 C83 -2.0(4) . . . . ?
C86 C87 C88 C93 172.3(2) . . . . ?
C87 C86 C89 C92 -8.7(4) . . . . ?
C85 C86 C89 C92 174.2(3) . . . . ?
C87 C86 C89 C90 112.7(3) . . . . ?
C85 C86 C89 C90 -64.4(4) . . . . ?
C87 C86 C89 C91 -128.3(3) . . . . ?
C85 C86 C89 C91 54.6(3) . . . . ?
C52 C51 C93 C88 -77.9(3) . . . . ?
C50 C51 C93 C88 101.7(3) . . . . ?
C83 C88 C93 C51 -60.7(3) . . . . ?
C87 C88 C93 C51 125.1(2) . . . . ?
C50 O5 C94 C95 -84.6(2) . . . . ?
Ti2 O5 C94 C95 114.6(2) . . . . ?
O5 C94 C95 C96 -178.3(2) . . . . ?
C94 C95 C96 C97 173.2(2) . . . . ?
C95 C96 C97 C98 -174.1(3) . . . . ?

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 N6 0.82(3) 1.97(3) 2.774(4) 168(3) . yes
C94 H94A O3 0.99 2.45 3.155(3) 127.9 . yes
C94 H94B N5 0.99 2.62 3.574(6) 162.7 2_546 yes
C108 H10K N7 0.98 2.58 3.328(8) 133.1 . yes
C110 H11C N7 0.98 2.42 3.365(8) 160.6 . yes
C110 H11D N2 0.98 2.66 3.597(7) 160.4 . yes
C112 H11F N5 0.98 2.46 3.414(12) 163.2 2_556 yes

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.069


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 1969053'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Cl2 O2 Ti'
_chemical_formula_sum            'C30 H44 Cl2 O2 Ti'
_chemical_formula_weight         555.45

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0509(2)
_cell_length_b                   9.69430(18)
_cell_length_c                   14.8668(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.131(2)
_cell_angle_gamma                90
_cell_volume                     1513.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28467
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      32.02

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.483
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ diffractometer equipped with VHF Varimax confocal 
mirrors and an AFC12 goniometer and HyPix 6000HE detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.2
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            34809
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6818
_reflns_number_gt                6713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.975

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.3564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6818
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.23106(3) 0.30820(4) 0.25022(2) 0.01124(9) Uani 1 1 d . . . . .
Cl1 Cl 0.04943(5) 0.37378(7) 0.27164(4) 0.02221(13) Uani 1 1 d . . . . .
Cl2 Cl 0.21608(5) 0.09618(5) 0.18983(4) 0.01918(12) Uani 1 1 d . . . . .
O1 O 0.26902(14) 0.42299(17) 0.17135(10) 0.0133(3) Uani 1 1 d . . . . .
O2 O 0.35938(13) 0.31794(18) 0.35535(10) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.36172(19) 0.5039(2) 0.15450(14) 0.0110(4) Uani 1 1 d . . . . .
C2 C 0.32618(19) 0.6260(2) 0.10194(14) 0.0110(4) Uani 1 1 d . . . . .
C3 C 0.4252(2) 0.7046(2) 0.08899(14) 0.0123(4) Uani 1 1 d . . . . .
H3 H 0.404294 0.787439 0.053378 0.015 Uiso 1 1 calc R U . . .
C4 C 0.55311(19) 0.6680(2) 0.12554(13) 0.0117(4) Uani 1 1 d . . . . .
C5 C 0.58268(19) 0.5443(2) 0.17554(14) 0.0123(4) Uani 1 1 d . . . . .
H5 H 0.669318 0.516999 0.200054 0.015 Uiso 1 1 calc R U . . .
C6 C 0.48898(19) 0.4596(2) 0.19062(14) 0.0108(4) Uani 1 1 d . . . . .
C7 C 0.1869(2) 0.6730(2) 0.06198(15) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.1355(2) 0.7073(3) 0.14460(17) 0.0202(5) Uani 1 1 d . . . . .
H8A H 0.049335 0.745259 0.119522 0.030 Uiso 1 1 calc R U . . .
H8B H 0.191287 0.775378 0.186212 0.030 Uiso 1 1 calc R U . . .
H8C H 0.133288 0.623192 0.180590 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1032(2) 0.5617(3) -0.00163(17) 0.0199(5) Uani 1 1 d . . . . .
H9A H 0.013946 0.591002 -0.020715 0.030 Uiso 1 1 calc R U . . .
H9B H 0.112582 0.474669 0.033373 0.030 Uiso 1 1 calc R U . . .
H9C H 0.129895 0.548688 -0.058059 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1742(2) 0.8040(3) 0.00178(16) 0.0205(4) Uani 1 1 d . . . . .
H10A H 0.209167 0.786906 -0.050230 0.031 Uiso 1 1 calc R U . . .
H10B H 0.221237 0.879471 0.041283 0.031 Uiso 1 1 calc R U . . .
H10C H 0.084150 0.829243 -0.024141 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6581(2) 0.7577(2) 0.10823(15) 0.0134(4) Uani 1 1 d . . . . .
C12 C 0.6104(2) 0.9041(2) 0.07823(18) 0.0207(5) Uani 1 1 d . . . . .
H12A H 0.682164 0.962172 0.076243 0.031 Uiso 1 1 calc R U . . .
H12B H 0.571893 0.942404 0.123900 0.031 Uiso 1 1 calc R U . . .
H12C H 0.546794 0.901475 0.015329 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7022(2) 0.6909(3) 0.03016(17) 0.0218(5) Uani 1 1 d . . . . .
H13A H 0.629246 0.680604 -0.027290 0.033 Uiso 1 1 calc R U . . .
H13B H 0.738747 0.599933 0.051300 0.033 Uiso 1 1 calc R U . . .
H13C H 0.766678 0.749446 0.016615 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7730(2) 0.7680(3) 0.19842(16) 0.0218(5) Uani 1 1 d . . . . .
H14A H 0.837904 0.827780 0.186508 0.033 Uiso 1 1 calc R U . . .
H14B H 0.808833 0.675806 0.216457 0.033 Uiso 1 1 calc R U . . .
H14C H 0.745723 0.806843 0.249805 0.033 Uiso 1 1 calc R U . . .
C15 C 0.52444(18) 0.3218(2) 0.24181(13) 0.0112(4) Uani 1 1 d . . . . .
H15 H 0.444650 0.265714 0.226095 0.013 Uiso 1 1 calc R U . . .
C16 C 0.6195(2) 0.2407(2) 0.20559(15) 0.0159(4) Uani 1 1 d . . . . .
H16A H 0.581544 0.221965 0.137845 0.024 Uiso 1 1 calc R U . . .
H16B H 0.640266 0.153226 0.240071 0.024 Uiso 1 1 calc R U . . .
H16C H 0.697427 0.295035 0.215795 0.024 Uiso 1 1 calc R U . . .
C17 C 0.48657(18) 0.3372(2) 0.40271(14) 0.0105(4) Uani 1 1 d . . . . .
C18 C 0.52715(18) 0.3521(2) 0.50187(14) 0.0110(4) Uani 1 1 d . . . . .
C19 C 0.65803(19) 0.3636(2) 0.54540(14) 0.0118(4) Uani 1 1 d . . . . .
H19 H 0.688750 0.372398 0.612333 0.014 Uiso 1 1 calc R U . . .
C20 C 0.74651(18) 0.3629(2) 0.49554(14) 0.0116(4) Uani 1 1 d . . . . .
C21 C 0.70067(18) 0.3522(2) 0.39768(14) 0.0112(4) Uani 1 1 d . . . . .
H21 H 0.759280 0.353964 0.362579 0.013 Uiso 1 1 calc R U . . .
C22 C 0.57114(19) 0.33877(19) 0.34942(14) 0.0103(4) Uani 1 1 d . . . . .
C23 C 0.43333(19) 0.3546(2) 0.55960(14) 0.0126(4) Uani 1 1 d . . . . .
C24 C 0.3393(2) 0.4751(3) 0.52659(17) 0.0188(4) Uani 1 1 d . . . . .
H24A H 0.284124 0.480602 0.566850 0.028 Uiso 1 1 calc R U . . .
H24B H 0.287135 0.459869 0.460775 0.028 Uiso 1 1 calc R U . . .
H24C H 0.386802 0.561545 0.531100 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3620(2) 0.2166(2) 0.54951(16) 0.0182(5) Uani 1 1 d . . . . .
H25A H 0.423590 0.141182 0.569385 0.027 Uiso 1 1 calc R U . . .
H25B H 0.310723 0.203116 0.483284 0.027 Uiso 1 1 calc R U . . .
H25C H 0.306181 0.217574 0.589416 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5029(2) 0.3766(3) 0.66536(15) 0.0236(5) Uani 1 1 d . . . . .
H26A H 0.549473 0.464202 0.674256 0.035 Uiso 1 1 calc R U . . .
H26B H 0.562985 0.300777 0.689216 0.035 Uiso 1 1 calc R U . . .
H26C H 0.440775 0.378967 0.700123 0.035 Uiso 1 1 calc R U . . .
C27 C 0.88960(18) 0.3645(3) 0.54945(15) 0.0147(4) Uani 1 1 d . . . . .
C28 C 0.9213(2) 0.2311(3) 0.6079(2) 0.0307(6) Uani 1 1 d . . . . .
H28A H 1.012530 0.228948 0.642809 0.046 Uiso 1 1 calc R U . . .
H28B H 0.899129 0.151295 0.565528 0.046 Uiso 1 1 calc R U . . .
H28C H 0.872446 0.228077 0.652766 0.046 Uiso 1 1 calc R U . . .
C29 C 0.9234(2) 0.4886(3) 0.6154(2) 0.0317(6) Uani 1 1 d . . . . .
H29A H 1.015182 0.488963 0.648411 0.048 Uiso 1 1 calc R U . . .
H29B H 0.877080 0.483139 0.661803 0.048 Uiso 1 1 calc R U . . .
H29C H 0.899592 0.573593 0.578379 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9700(2) 0.3682(4) 0.48279(18) 0.0302(6) Uani 1 1 d . . . . .
H30A H 0.952557 0.453521 0.445648 0.045 Uiso 1 1 calc R U . . .
H30B H 0.948805 0.288652 0.440038 0.045 Uiso 1 1 calc R U . . .
H30C H 1.060464 0.364666 0.519799 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.7559(14) . ?
Ti1 O1 1.7593(15) . ?
Ti1 Cl1 2.2209(6) . ?
Ti1 Cl2 2.2284(7) . ?
O1 C1 1.374(2) . ?
O2 C17 1.375(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.536(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C11 1.534(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.527(3) . ?
C7 C10 1.535(3) . ?
C7 C9 1.539(3) . ?
C7 C8 1.541(3) . ?
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 C12 1.531(3) . ?
C11 C13 1.535(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C22 1.529(3) . ?
C15 C16 1.538(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.401(3) . ?
C17 C18 1.409(3) . ?
C18 C19 1.393(3) . ?
C18 C23 1.538(3) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C27 1.534(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C23 C26 1.535(3) . ?
C23 C25 1.536(3) . ?
C23 C24 1.539(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.523(3) . ?
C27 C30 1.524(3) . ?
C27 C28 1.537(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O1 105.38(7) . . ?
O2 Ti1 Cl1 111.87(5) . . ?
O1 Ti1 Cl1 109.15(5) . . ?
O2 Ti1 Cl2 110.27(6) . . ?
O1 Ti1 Cl2 108.55(6) . . ?
Cl1 Ti1 Cl2 111.39(3) . . ?
C1 O1 Ti1 145.96(13) . . ?
C17 O2 Ti1 151.26(13) . . ?
O1 C1 C2 119.14(17) . . ?
O1 C1 C6 118.02(18) . . ?
C2 C1 C6 122.83(18) . . ?
C3 C2 C1 116.20(18) . . ?
C3 C2 C7 121.26(19) . . ?
C1 C2 C7 122.53(18) . . ?
C4 C3 C2 123.44(19) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.88(19) . . ?
C3 C4 C11 121.23(19) . . ?
C5 C4 C11 120.84(19) . . ?
C6 C5 C4 121.98(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.62(19) . . ?
C5 C6 C15 120.48(18) . . ?
C1 C6 C15 121.87(18) . . ?
C10 C7 C2 111.69(18) . . ?
C10 C7 C9 107.05(18) . . ?
C2 C7 C9 111.58(18) . . ?
C10 C7 C8 107.24(18) . . ?
C2 C7 C8 109.21(17) . . ?
C9 C7 C8 109.96(19) . . ?
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 . . ?
C12 C11 C4 111.41(18) . . ?
C12 C11 C13 109.39(19) . . ?
C4 C11 C13 108.80(18) . . ?
C12 C11 C14 108.06(18) . . ?
C4 C11 C14 110.70(17) . . ?
C13 C11 C14 108.43(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 C22 112.22(16) . . ?
C6 C15 C16 111.75(16) . . ?
C22 C15 C16 112.10(16) . . ?
C6 C15 H15 106.8 . . ?
C22 C15 H15 106.8 . . ?
C16 C15 H15 106.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C22 117.88(17) . . ?
O2 C17 C18 119.45(17) . . ?
C22 C17 C18 122.66(18) . . ?
C19 C18 C17 116.15(18) . . ?
C19 C18 C23 121.48(17) . . ?
C17 C18 C23 122.37(17) . . ?
C18 C19 C20 123.33(18) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C21 C20 C19 117.95(18) . . ?
C21 C20 C27 121.95(18) . . ?
C19 C20 C27 119.99(17) . . ?
C20 C21 C22 121.89(18) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 117.98(18) . . ?
C21 C22 C15 120.45(17) . . ?
C17 C22 C15 121.54(17) . . ?
C26 C23 C25 107.43(19) . . ?
C26 C23 C18 111.34(16) . . ?
C25 C23 C18 110.26(17) . . ?
C26 C23 C24 107.13(19) . . ?
C25 C23 C24 110.78(18) . . ?
C18 C23 C24 109.85(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 108.9(2) . . ?
C29 C27 C20 110.53(19) . . ?
C30 C27 C20 112.05(17) . . ?
C29 C27 C28 109.5(2) . . ?
C30 C27 C28 108.1(2) . . ?
C20 C27 C28 107.65(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 11.1(3) . . . . ?
Cl1 Ti1 O1 C1 131.4(2) . . . . ?
Cl2 Ti1 O1 C1 -107.1(2) . . . . ?
O1 Ti1 O2 C17 -31.6(3) . . . . ?
Cl1 Ti1 O2 C17 -150.1(3) . . . . ?
Cl2 Ti1 O2 C17 85.4(3) . . . . ?
Ti1 O1 C1 C2 -148.4(2) . . . . ?
Ti1 O1 C1 C6 32.0(3) . . . . ?
O1 C1 C2 C3 178.80(18) . . . . ?
C6 C1 C2 C3 -1.6(3) . . . . ?
O1 C1 C2 C7 -0.2(3) . . . . ?
C6 C1 C2 C7 179.45(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C7 C2 C3 C4 178.55(19) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C2 C3 C4 C11 179.37(19) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C11 C4 C5 C6 -178.70(19) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C15 177.22(18) . . . . ?
O1 C1 C6 C5 -178.18(18) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
O1 C1 C6 C15 3.8(3) . . . . ?
C2 C1 C6 C15 -175.81(18) . . . . ?
C3 C2 C7 C10 5.1(3) . . . . ?
C1 C2 C7 C10 -176.01(19) . . . . ?
C3 C2 C7 C9 124.9(2) . . . . ?
C1 C2 C7 C9 -56.2(3) . . . . ?
C3 C2 C7 C8 -113.4(2) . . . . ?
C1 C2 C7 C8 65.5(3) . . . . ?
C3 C4 C11 C12 18.7(3) . . . . ?
C5 C4 C11 C12 -163.69(19) . . . . ?
C3 C4 C11 C13 -102.0(2) . . . . ?
C5 C4 C11 C13 75.6(2) . . . . ?
C3 C4 C11 C14 139.0(2) . . . . ?
C5 C4 C11 C14 -43.4(3) . . . . ?
C5 C6 C15 C22 81.9(2) . . . . ?
C1 C6 C15 C22 -100.2(2) . . . . ?
C5 C6 C15 C16 -45.0(3) . . . . ?
C1 C6 C15 C16 132.9(2) . . . . ?
Ti1 O2 C17 C22 -11.3(4) . . . . ?
Ti1 O2 C17 C18 169.7(2) . . . . ?
O2 C17 C18 C19 176.61(19) . . . . ?
C22 C17 C18 C19 -2.3(3) . . . . ?
O2 C17 C18 C23 -3.0(3) . . . . ?
C22 C17 C18 C23 178.11(19) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C23 C18 C19 C20 -179.5(2) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C18 C19 C20 C27 -175.2(2) . . . . ?
C19 C20 C21 C22 -1.6(3) . . . . ?
C27 C20 C21 C22 174.39(19) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C20 C21 C22 C15 -177.74(19) . . . . ?
O2 C17 C22 C21 -177.23(18) . . . . ?
C18 C17 C22 C21 1.7(3) . . . . ?
O2 C17 C22 C15 0.9(3) . . . . ?
C18 C17 C22 C15 179.79(18) . . . . ?
C6 C15 C22 C21 -93.4(2) . . . . ?
C16 C15 C22 C21 33.4(3) . . . . ?
C6 C15 C22 C17 88.6(2) . . . . ?
C16 C15 C22 C17 -144.67(19) . . . . ?
C19 C18 C23 C26 2.3(3) . . . . ?
C17 C18 C23 C26 -178.2(2) . . . . ?
C19 C18 C23 C25 -116.9(2) . . . . ?
C17 C18 C23 C25 62.7(2) . . . . ?
C19 C18 C23 C24 120.8(2) . . . . ?
C17 C18 C23 C24 -59.7(2) . . . . ?
C21 C20 C27 C29 127.6(2) . . . . ?
C19 C20 C27 C29 -56.4(3) . . . . ?
C21 C20 C27 C30 5.9(3) . . . . ?
C19 C20 C27 C30 -178.1(2) . . . . ?
C21 C20 C27 C28 -112.9(2) . . . . ?
C19 C20 C27 C28 63.1(3) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.038


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1954697'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C198 H250 Cl6 N4 O20 Ti6, 11(C2 H3 N)'
_chemical_formula_sum            'C220 H283 Cl6 N15 O20 Ti6'
_chemical_formula_weight         3957.70

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6510(2)
_cell_length_b                   18.2749(2)
_cell_length_c                   19.8507(2)
_cell_angle_alpha                67.4531(11)
_cell_angle_beta                 68.6833(11)
_cell_angle_gamma                73.3966(12)
_cell_volume                     5428.94(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    121555
_cell_measurement_theta_min      1.5950
_cell_measurement_theta_max      31.8650

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             2102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_diffrn_radiation_collimation    0.2
_diffrn_measurement_device       'four-circle diffractometer'
_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_detector_area_resol_mean 10
_diffrn_reflns_number            271747
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28021
_reflns_number_gt                24734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1405P)²+8.4364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28021
_refine_ls_number_parameters     1327
_refine_ls_number_restraints     613
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2307
_refine_ls_wR_factor_gt          0.2242
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33627(3) 0.15052(3) 0.40684(3) 0.02387(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38201(4) 0.12515(4) 0.51160(4) 0.03124(14) Uani 1 1 d . . . . .
O1 O 0.36662(12) 0.01409(11) 0.41895(11) 0.0297(4) Uani 1 1 d . . . . .
O2 O 0.43658(12) 0.14626(11) 0.33974(11) 0.0315(4) Uani 1 1 d . . . . .
O3 O 0.31145(11) 0.26100(10) 0.37865(10) 0.0252(3) Uani 1 1 d . . . . .
O4 O 0.27072(11) 0.14664(10) 0.35393(10) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.37683(17) -0.00407(15) 0.35299(16) 0.0315(5) Uani 1 1 d . . . . .
C2 C 0.30701(18) -0.01316(16) 0.34215(18) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.3156(2) -0.0314(2) 0.2773(2) 0.0473(8) Uani 1 1 d . . . . .
H3 H 0.267940 -0.037313 0.269459 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3916(3) -0.0412(3) 0.2238(2) 0.0575(10) Uani 1 1 d . U . . .
C5 C 0.4593(2) -0.0290(2) 0.2356(2) 0.0495(9) Uani 1 1 d . . . . .
H5 H 0.511709 -0.034419 0.199281 0.059 Uiso 1 1 calc R U . . .
C6 C 0.45350(18) -0.00890(17) 0.29891(19) 0.0368(6) Uani 1 1 d . . . . .
C7 C 0.3994(4) -0.0668(4) 0.1556(3) 0.0928(16) Uani 1 1 d . U . . .
C8 C 0.3754(5) -0.1501(5) 0.1867(5) 0.143(3) Uani 1 1 d . U . . .
H8A H 0.403856 -0.178442 0.148887 0.215 Uiso 1 1 calc R U . . .
H8B H 0.315566 -0.144512 0.197639 0.215 Uiso 1 1 calc R U . . .
H8C H 0.391259 -0.180825 0.233670 0.215 Uiso 1 1 calc R U . . .
C9 C 0.4881(4) -0.0747(5) 0.1047(4) 0.117(3) Uani 1 1 d . U . . .
H9A H 0.504074 -0.021376 0.078969 0.175 Uiso 1 1 calc R U . . .
H9B H 0.492336 -0.098562 0.066642 0.175 Uiso 1 1 calc R U . . .
H9C H 0.524916 -0.109205 0.135843 0.175 Uiso 1 1 calc R U . . .
C10 C 0.3415(6) -0.0059(7) 0.1103(5) 0.140(3) Uani 1 1 d . U . . .
H10A H 0.362943 0.044753 0.083442 0.210 Uiso 1 1 calc R U . . .
H10B H 0.286423 0.003602 0.145128 0.210 Uiso 1 1 calc R U . . .
H10C H 0.338036 -0.027154 0.073211 0.210 Uiso 1 1 calc R U . . .
C11 C 0.53055(17) 0.00992(17) 0.30191(19) 0.0375(6) Uani 1 1 d . . . . .
H11A H 0.524386 0.005262 0.354930 0.045 Uiso 1 1 calc R U . . .
H11B H 0.578801 -0.029984 0.286259 0.045 Uiso 1 1 calc R U . . .
C12 C 0.49854(16) 0.15957(16) 0.27493(16) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.54596(16) 0.09363(17) 0.25043(17) 0.0323(6) Uani 1 1 d . . . . .
C14 C 0.60418(17) 0.10872(18) 0.17958(18) 0.0357(6) Uani 1 1 d . . . . .
H14 H 0.635715 0.064766 0.161592 0.043 Uiso 1 1 calc R U . . .
C15 C 0.61790(17) 0.18643(19) 0.13388(18) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.57384(17) 0.24948(17) 0.16364(17) 0.0330(6) Uani 1 1 d . . . . .
H16 H 0.585229 0.302280 0.134863 0.040 Uiso 1 1 calc R U . . .
C17 C 0.51417(16) 0.23766(16) 0.23360(16) 0.0290(5) Uani 1 1 d . . . . .
C18 C 0.6798(2) 0.2037(2) 0.0544(2) 0.0535(9) Uani 1 1 d . . . . .
C19 C 0.7074(3) 0.1321(3) 0.0246(2) 0.0665(12) Uani 1 1 d . . . . .
H19A H 0.740782 0.088707 0.054745 0.100 Uiso 1 1 calc R U . . .
H19B H 0.740359 0.148374 -0.028883 0.100 Uiso 1 1 calc R U . . .
H19C H 0.658805 0.113140 0.028613 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7536(3) 0.2282(4) 0.0556(3) 0.0798(15) Uani 1 1 d . . . . .
H20A H 0.793693 0.237974 0.004974 0.120 Uiso 1 1 calc R U . . .
H20B H 0.779227 0.185192 0.092771 0.120 Uiso 1 1 calc R U . . .
H20C H 0.736085 0.277493 0.069966 0.120 Uiso 1 1 calc R U . . .
C21 C 0.6380(4) 0.2736(4) -0.0033(3) 0.092(2) Uani 1 1 d . . . . .
H21A H 0.679484 0.289515 -0.052649 0.137 Uiso 1 1 calc R U . . .
H21B H 0.613892 0.319632 0.015929 0.137 Uiso 1 1 calc R U . . .
H21C H 0.594572 0.255350 -0.009525 0.137 Uiso 1 1 calc R U . . .
C22 C 0.46265(16) 0.30621(16) 0.26410(16) 0.0292(5) Uani 1 1 d . . . . .
H22A H 0.491808 0.352905 0.239197 0.035 Uiso 1 1 calc R U . . .
H22B H 0.454969 0.289477 0.319539 0.035 Uiso 1 1 calc R U . . .
C23 C 0.30826(15) 0.30506(14) 0.30592(14) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.37914(16) 0.33030(15) 0.24927(15) 0.0266(5) Uani 1 1 d . . . . .
C25 C 0.37350(17) 0.37533(16) 0.17620(16) 0.0296(5) Uani 1 1 d . . . . .
H25 H 0.421678 0.392985 0.138002 0.035 Uiso 1 1 calc R U . . .
C26 C 0.30014(17) 0.39572(16) 0.15653(15) 0.0296(5) Uani 1 1 d . . . . .
C27 C 0.23064(16) 0.36869(15) 0.21457(15) 0.0269(5) Uani 1 1 d . . . . .
H27 H 0.179676 0.381730 0.203107 0.032 Uiso 1 1 calc R U . . .
C28 C 0.23343(15) 0.32343(14) 0.28845(14) 0.0242(5) Uani 1 1 d . . . . .
C29 C 0.29412(19) 0.44473(19) 0.07599(16) 0.0362(6) Uani 1 1 d . . . . .
C30 C 0.3781(2) 0.4576(3) 0.0198(2) 0.0687(14) Uani 1 1 d . . . . .
H30A H 0.371334 0.493880 -0.029719 0.103 Uiso 1 1 calc R U . . .
H30B H 0.410852 0.405911 0.014375 0.103 Uiso 1 1 calc R U . . .
H30C H 0.406462 0.481519 0.038431 0.103 Uiso 1 1 calc R U . . .
C31 C 0.2532(4) 0.4018(3) 0.0495(3) 0.0788(16) Uani 1 1 d . . . . .
H31A H 0.283152 0.346803 0.054010 0.118 Uiso 1 1 calc R U . . .
H31B H 0.254205 0.430824 -0.003759 0.118 Uiso 1 1 calc R U . . .
H31C H 0.195843 0.400296 0.081214 0.118 Uiso 1 1 calc R U . . .
C32 C 0.2419(3) 0.5268(2) 0.0765(2) 0.0576(10) Uani 1 1 d . . . . .
H32A H 0.186423 0.520005 0.111117 0.086 Uiso 1 1 calc R U . . .
H32B H 0.238043 0.558567 0.024971 0.086 Uiso 1 1 calc R U . . .
H32C H 0.267476 0.554730 0.093762 0.086 Uiso 1 1 calc R U . . .
C33 C 0.15633(15) 0.29696(14) 0.34882(14) 0.0247(5) Uani 1 1 d . . . . .
H33A H 0.109293 0.341012 0.340551 0.030 Uiso 1 1 calc R U . . .
H33B H 0.162030 0.289448 0.398964 0.030 Uiso 1 1 calc R U . . .
C34 C 0.19215(16) 0.14790(14) 0.35968(14) 0.0249(5) Uani 1 1 d . . . . .
C35 C 0.13498(16) 0.22045(14) 0.35255(14) 0.0251(5) Uani 1 1 d . . . . .
C36 C 0.05485(17) 0.21879(15) 0.35764(16) 0.0292(5) Uani 1 1 d . . . . .
H36 H 0.016442 0.267678 0.352301 0.035 Uiso 1 1 calc R U . . .
C37 C 0.02838(17) 0.14851(16) 0.37026(17) 0.0323(5) Uani 1 1 d . . . . .
C38 C 0.08535(18) 0.07712(16) 0.38068(17) 0.0322(5) Uani 1 1 d . . . . .
H38 H 0.068425 0.028112 0.390845 0.039 Uiso 1 1 calc R U . . .
C39 C 0.16636(17) 0.07556(15) 0.37662(15) 0.0279(5) Uani 1 1 d . . . . .
C40 C -0.0607(2) 0.15133(18) 0.3744(2) 0.0438(8) Uani 1 1 d . . . . .
C41 C -0.1202(2) 0.1878(2) 0.4368(3) 0.0560(10) Uani 1 1 d . . . . .
H41A H -0.111747 0.242790 0.424008 0.084 Uiso 1 1 calc R U . . .
H41B H -0.109548 0.155178 0.485737 0.084 Uiso 1 1 calc R U . . .
H41C H -0.177255 0.188578 0.440252 0.084 Uiso 1 1 calc R U . . .
C42 C -0.0759(3) 0.2038(2) 0.2975(3) 0.0610(11) Uani 1 1 d . . . . .
H42A H -0.039428 0.179552 0.258037 0.092 Uiso 1 1 calc R U . . .
H42B H -0.064397 0.257655 0.284679 0.092 Uiso 1 1 calc R U . . .
H42C H -0.133520 0.207567 0.300670 0.092 Uiso 1 1 calc R U . . .
C43 C -0.0786(2) 0.0677(2) 0.3929(3) 0.0500(9) Uani 1 1 d . . . . .
H43A H -0.071490 0.034099 0.443007 0.075 Uiso 1 1 calc R U . . .
H43B H -0.040456 0.043307 0.354169 0.075 Uiso 1 1 calc R U . . .
H43C H -0.135521 0.072180 0.393499 0.075 Uiso 1 1 calc R U . . .
C44 C 0.22249(17) -0.00438(15) 0.39842(17) 0.0309(5) Uani 1 1 d . . . . .
H44A H 0.229667 -0.012560 0.448159 0.037 Uiso 1 1 calc R U . . .
H44B H 0.194547 -0.047740 0.405381 0.037 Uiso 1 1 calc R U . . .
C45 C 0.40360(17) -0.04887(16) 0.47595(17) 0.0330(6) Uani 1 1 d . . . . .
H45A H 0.442677 -0.027648 0.486082 0.040 Uiso 1 1 calc R U . . .
H45B H 0.434690 -0.094595 0.456482 0.040 Uiso 1 1 calc R U . . .
C46 C 0.33723(18) -0.07710(18) 0.54839(17) 0.0346(6) Uani 1 1 d . . . . .
H46A H 0.308110 -0.111964 0.542116 0.042 Uiso 1 1 calc R U . . .
H46B H 0.296500 -0.030190 0.559692 0.042 Uiso 1 1 calc R U . . .
C47 C 0.3747(2) -0.1239(2) 0.61456(19) 0.0444(7) Uani 1 1 d . . . . .
H47A H 0.403987 -0.089542 0.620317 0.067 Uiso 1 1 calc R U . . .
H47B H 0.413372 -0.171492 0.604162 0.067 Uiso 1 1 calc R U . . .
H47C H 0.330577 -0.140803 0.661608 0.067 Uiso 1 1 calc R U . . .
N1 N 0.21799(14) 0.12992(14) 0.49896(13) 0.0287(4) Uani 1 1 d . . . . .
C48 C 0.14972(18) 0.13290(16) 0.53016(17) 0.0332(6) Uani 1 1 d . . . . .
C49 C 0.0618(2) 0.1385(2) 0.5681(3) 0.0502(9) Uani 1 1 d . . . . .
H49A H 0.034072 0.132199 0.536422 0.075 Uiso 1 1 calc R U . . .
H49B H 0.039702 0.191095 0.576186 0.075 Uiso 1 1 calc R U . . .
H49C H 0.052294 0.095970 0.617354 0.075 Uiso 1 1 calc R U . . .
Ti2 Ti 0.03202(2) 0.50185(2) 0.61900(2) 0.01851(10) Uani 1 1 d . . . . .
Ti3 Ti 0.06857(3) 0.55365(2) 0.44369(2) 0.01924(10) Uani 1 1 d . . . . .
Cl2 Cl 0.07579(4) 0.68218(4) 0.43097(4) 0.03061(14) Uani 1 1 d . . . . .
O5 O -0.04156(11) 0.48505(10) 0.71460(9) 0.0224(3) Uani 1 1 d . . . . .
O6 O 0.07139(10) 0.58235(10) 0.62269(10) 0.0217(3) Uani 1 1 d . . . . .
O7 O 0.12782(10) 0.49687(10) 0.52215(9) 0.0196(3) Uani 1 1 d . . . . .
O8 O 0.01479(10) 0.39687(10) 0.61627(9) 0.0196(3) Uani 1 1 d . . . . .
O9 O 0.16308(14) 0.53413(12) 0.36742(11) 0.0325(4) Uani 1 1 d . . . . .
O10 O -0.02439(10) 0.54115(10) 0.54666(9) 0.0197(3) Uani 1 1 d . . . . .
C50 C -0.03065(14) 0.44551(14) 0.78455(13) 0.0221(4) Uani 1 1 d . . . . .
C51 C -0.04085(14) 0.36483(14) 0.81848(13) 0.0225(4) Uani 1 1 d . . . . .
C52 C -0.02747(16) 0.32363(16) 0.88943(14) 0.0266(5) Uani 1 1 d . . . . .
H52 H -0.035077 0.269131 0.913178 0.032 Uiso 1 1 calc R U . . .
C53 C -0.00305(17) 0.36022(17) 0.92695(14) 0.0289(5) Uani 1 1 d . . . . .
C54 C 0.00740(17) 0.44002(17) 0.89077(14) 0.0288(5) Uani 1 1 d . . . . .
H54 H 0.023791 0.465786 0.915424 0.035 Uiso 1 1 calc R U . . .
C55 C -0.00522(15) 0.48359(15) 0.81981(14) 0.0242(5) Uani 1 1 d . . . . .
C56 C 0.0105(2) 0.3130(2) 1.00509(17) 0.0457(7) Uani 1 1 d D U . . .
C57 C 0.0870(5) 0.2418(4) 0.9909(4) 0.0537(17) Uani 0.566(8) 1 d D U P A 1
H57A H 0.075410 0.212059 0.964869 0.081 Uiso 0.566(8) 1 calc R U P A 1
H57B H 0.137124 0.264903 0.959217 0.081 Uiso 0.566(8) 1 calc R U P A 1
H57C H 0.095095 0.205264 1.039848 0.081 Uiso 0.566(8) 1 calc R U P A 1
C58 C -0.0623(6) 0.2632(6) 1.0577(3) 0.066(2) Uani 0.566(8) 1 d D U P A 1
H58A H -0.071258 0.234277 1.029390 0.099 Uiso 0.566(8) 1 calc R U P A 1
H58B H -0.047487 0.224624 1.103212 0.099 Uiso 0.566(8) 1 calc R U P A 1
H58C H -0.112973 0.300125 1.072817 0.099 Uiso 0.566(8) 1 calc R U P A 1
C59 C 0.0268(8) 0.3566(5) 1.0428(5) 0.063(2) Uani 0.566(8) 1 d D U P A 1
H59A H 0.034328 0.320317 1.092072 0.095 Uiso 0.566(8) 1 calc R U P A 1
H59B H 0.076985 0.379541 1.011445 0.095 Uiso 0.566(8) 1 calc R U P A 1
H59C H -0.019840 0.400006 1.050963 0.095 Uiso 0.566(8) 1 calc R U P A 1
C57X C 0.0236(9) 0.2288(5) 1.0273(5) 0.064(3) Uani 0.434(8) 1 d D U P A 2
H57D H 0.031285 0.206534 1.078292 0.095 Uiso 0.434(8) 1 calc R U P A 2
H57E H -0.024354 0.211228 1.028123 0.095 Uiso 0.434(8) 1 calc R U P A 2
H57F H 0.072938 0.209747 0.991104 0.095 Uiso 0.434(8) 1 calc R U P A 2
C58X C -0.0755(6) 0.3468(7) 1.0629(4) 0.060(2) Uani 0.434(8) 1 d D U P A 2
H58D H -0.083885 0.405628 1.046777 0.090 Uiso 0.434(8) 1 calc R U P A 2
H58E H -0.122380 0.329719 1.061180 0.090 Uiso 0.434(8) 1 calc R U P A 2
H58F H -0.071037 0.324979 1.115051 0.090 Uiso 0.434(8) 1 calc R U P A 2
C59X C 0.0724(7) 0.3493(6) 1.0194(6) 0.047(2) Uani 0.434(8) 1 d D U P A 2
H59D H 0.058838 0.408120 1.002310 0.070 Uiso 0.434(8) 1 calc R U P A 2
H59E H 0.067797 0.329987 1.073885 0.070 Uiso 0.434(8) 1 calc R U P A 2
H59F H 0.128966 0.332276 0.990898 0.070 Uiso 0.434(8) 1 calc R U P A 2
C60 C 0.01106(16) 0.56965(15) 0.78081(14) 0.0259(5) Uani 1 1 d . . . . .
H60A H -0.003708 0.596066 0.820155 0.031 Uiso 1 1 calc R U . . .
H60B H -0.025404 0.599230 0.747504 0.031 Uiso 1 1 calc R U . . .
C61 C 0.12595(15) 0.58246(14) 0.65626(14) 0.0222(4) Uani 1 1 d . . . . .
C62 C 0.10013(17) 0.57618(14) 0.73324(14) 0.0255(5) Uani 1 1 d . . . . .
C63 C 0.15856(19) 0.57531(17) 0.76569(16) 0.0327(6) Uani 1 1 d . . . . .
H63 H 0.141863 0.570643 0.818170 0.039 Uiso 1 1 calc R U . . .
C64 C 0.2403(2) 0.58103(19) 0.72402(17) 0.0362(6) Uani 1 1 d . U . . .
C65 C 0.26363(17) 0.58599(16) 0.64718(16) 0.0296(5) Uani 1 1 d . . . . .
H65 H 0.319326 0.589688 0.617745 0.035 Uiso 1 1 calc R U . . .
C66 C 0.20801(16) 0.58569(14) 0.61263(14) 0.0240(4) Uani 1 1 d . . . . .
C67 C 0.3034(3) 0.5861(3) 0.7578(2) 0.0549(9) Uani 1 1 d . U . . .
C68 C 0.2723(4) 0.5646(6) 0.8432(3) 0.117(3) Uani 1 1 d . U . . .
H68A H 0.262395 0.508922 0.865087 0.175 Uiso 1 1 calc R U . . .
H68B H 0.220609 0.600705 0.857602 0.175 Uiso 1 1 calc R U . . .
H68C H 0.313514 0.570026 0.862471 0.175 Uiso 1 1 calc R U . . .
C69 C 0.3199(3) 0.6732(3) 0.7248(3) 0.0618(10) Uani 1 1 d . U . . .
H69A H 0.270656 0.708592 0.745062 0.093 Uiso 1 1 calc R U . . .
H69B H 0.333204 0.690561 0.669159 0.093 Uiso 1 1 calc R U . . .
H69C H 0.366426 0.675809 0.739140 0.093 Uiso 1 1 calc R U . . .
C70 C 0.3855(3) 0.5319(3) 0.7337(3) 0.0761(13) Uani 1 1 d . U . . .
H70A H 0.407362 0.549729 0.678094 0.114 Uiso 1 1 calc R U . . .
H70B H 0.376631 0.476240 0.751464 0.114 Uiso 1 1 calc R U . . .
H70C H 0.425041 0.535165 0.756217 0.114 Uiso 1 1 calc R U . . .
C71 C 0.23613(15) 0.58448(15) 0.53092(14) 0.0246(5) Uani 1 1 d . . . . .
H71A H 0.283582 0.613290 0.501609 0.029 Uiso 1 1 calc R U . . .
H71B H 0.190772 0.613191 0.507310 0.029 Uiso 1 1 calc R U . . .
C72 C 0.20754(14) 0.45888(14) 0.52247(13) 0.0216(4) Uani 1 1 d . . . . .
C73 C 0.26120(15) 0.49912(15) 0.52658(14) 0.0250(5) Uani 1 1 d . . . . .
C74 C 0.33979(16) 0.45725(17) 0.53074(18) 0.0330(6) Uani 1 1 d . . . . .
H74 H 0.377089 0.484187 0.533052 0.040 Uiso 1 1 calc R U . . .
C75 C 0.36577(17) 0.37738(18) 0.5316(2) 0.0366(6) Uani 1 1 d . . . . .
C76 C 0.30932(16) 0.33951(16) 0.52856(17) 0.0306(5) Uani 1 1 d . . . . .
H76 H 0.325723 0.285180 0.528820 0.037 Uiso 1 1 calc R U . . .
C77 C 0.23009(15) 0.37818(15) 0.52515(13) 0.0230(4) Uani 1 1 d . . . . .
C78 C 0.45169(19) 0.3309(2) 0.5357(3) 0.0525(10) Uani 1 1 d . . . . .
C79 C 0.5058(2) 0.3839(3) 0.5337(4) 0.0846(19) Uani 1 1 d . . . . .
H79A H 0.480998 0.403267 0.578035 0.127 Uiso 1 1 calc R U . . .
H79B H 0.510314 0.429949 0.486977 0.127 Uiso 1 1 calc R U . . .
H79C H 0.560856 0.352666 0.534862 0.127 Uiso 1 1 calc R U . . .
C80 C 0.4442(2) 0.2587(3) 0.6077(3) 0.0617(11) Uani 1 1 d . . . . .
H80A H 0.410755 0.224342 0.607335 0.093 Uiso 1 1 calc R U . . .
H80B H 0.417659 0.277277 0.652397 0.093 Uiso 1 1 calc R U . . .
H80C H 0.499254 0.228040 0.609623 0.093 Uiso 1 1 calc R U . . .
C81 C 0.4939(2) 0.3005(3) 0.4655(3) 0.0631(12) Uani 1 1 d . . . . .
H81A H 0.495604 0.346325 0.418736 0.095 Uiso 1 1 calc R U . . .
H81B H 0.462452 0.263063 0.467328 0.095 Uiso 1 1 calc R U . . .
H81C H 0.550246 0.272969 0.465966 0.095 Uiso 1 1 calc R U . . .
C82 C 0.17002(15) 0.33073(14) 0.52892(13) 0.0216(4) Uani 1 1 d . . . . .
H82A H 0.200293 0.291351 0.501046 0.026 Uiso 1 1 calc R U . . .
H82B H 0.128367 0.367873 0.503384 0.026 Uiso 1 1 calc R U . . .
C83 C 0.05092(14) 0.32085(13) 0.65118(13) 0.0203(4) Uani 1 1 d . . . . .
C84 C 0.12635(15) 0.28639(14) 0.61038(13) 0.0216(4) Uani 1 1 d . . . . .
C85 C 0.16404(16) 0.21070(15) 0.64717(14) 0.0272(5) Uani 1 1 d . . . . .
H85 H 0.215394 0.187088 0.619720 0.033 Uiso 1 1 calc R U . . .
C86 C 0.12910(18) 0.16847(16) 0.72272(15) 0.0317(5) Uani 1 1 d . . . . .
C87 C 0.05498(17) 0.20649(15) 0.76205(14) 0.0284(5) Uani 1 1 d . . . . .
H87 H 0.030667 0.179374 0.814048 0.034 Uiso 1 1 calc R U . . .
C88 C 0.01543(15) 0.28229(14) 0.72820(13) 0.0223(4) Uani 1 1 d . . . . .
C89 C 0.1714(2) 0.0858(2) 0.76262(18) 0.0514(9) Uani 1 1 d . U . . .
C90 C 0.2337(11) 0.0411(12) 0.7096(11) 0.051(3) Uani 0.585(13) 1 d . U P B 1
H90A H 0.269962 0.077303 0.668651 0.077 Uiso 0.585(13) 1 calc R U P B 1
H90B H 0.266780 -0.004777 0.738143 0.077 Uiso 0.585(13) 1 calc R U P B 1
H90C H 0.204722 0.021663 0.687677 0.077 Uiso 0.585(13) 1 calc R U P B 1
C91 C 0.2313(8) 0.1041(5) 0.7997(7) 0.080(3) Uani 0.585(13) 1 d . U P B 1
H91A H 0.268970 0.139370 0.759458 0.121 Uiso 0.585(13) 1 calc R U P B 1
H91B H 0.197069 0.130446 0.838201 0.121 Uiso 0.585(13) 1 calc R U P B 1
H91C H 0.263271 0.053378 0.823496 0.121 Uiso 0.585(13) 1 calc R U P B 1
C92 C 0.1169(6) 0.0337(5) 0.8238(7) 0.091(4) Uani 0.585(13) 1 d . U P B 1
H92A H 0.077088 0.063718 0.857431 0.136 Uiso 0.585(13) 1 calc R U P B 1
H92B H 0.087311 0.014245 0.802457 0.136 Uiso 0.585(13) 1 calc R U P B 1
H92C H 0.149370 -0.012195 0.852923 0.136 Uiso 0.585(13) 1 calc R U P B 1
C90X C 0.2427(14) 0.0525(15) 0.7103(14) 0.062(5) Uani 0.415(13) 1 d . U P B 2
H90D H 0.231989 0.067981 0.661159 0.092 Uiso 0.415(13) 1 calc R U P B 2
H90E H 0.291378 0.073435 0.703125 0.092 Uiso 0.415(13) 1 calc R U P B 2
H90F H 0.252778 -0.006254 0.731523 0.092 Uiso 0.415(13) 1 calc R U P B 2
C91X C 0.1668(13) 0.0750(9) 0.8360(7) 0.091(5) Uani 0.415(13) 1 d . U P B 2
H91D H 0.113342 0.102767 0.860089 0.137 Uiso 0.415(13) 1 calc R U P B 2
H91E H 0.172633 0.017502 0.864486 0.137 Uiso 0.415(13) 1 calc R U P B 2
H91F H 0.211234 0.097192 0.836088 0.137 Uiso 0.415(13) 1 calc R U P B 2
C92X C 0.0989(8) 0.0252(6) 0.7762(11) 0.082(4) Uani 0.415(13) 1 d . U P B 2
H92D H 0.096813 0.028248 0.726529 0.123 Uiso 0.415(13) 1 calc R U P B 2
H92E H 0.116537 -0.030787 0.804174 0.123 Uiso 0.415(13) 1 calc R U P B 2
H92F H 0.043982 0.045342 0.805316 0.123 Uiso 0.415(13) 1 calc R U P B 2
C93 C -0.06162(15) 0.32232(14) 0.77636(13) 0.0230(4) Uani 1 1 d . . . . .
H93A H -0.094989 0.361862 0.743044 0.028 Uiso 1 1 calc R U . . .
H93B H -0.095334 0.281071 0.813820 0.028 Uiso 1 1 calc R U . . .
C94 C 0.2214(3) 0.4877(2) 0.3318(2) 0.0520(9) Uani 1 1 d . . . . .
H94A H 0.207155 0.489102 0.287349 0.062 Uiso 1 1 calc R U . . .
H94B H 0.224826 0.431588 0.366310 0.062 Uiso 1 1 calc R U . . .
C95 C 0.3018(4) 0.5127(4) 0.3057(4) 0.100(2) Uani 1 1 d . . . . .
H95A H 0.316593 0.509876 0.350333 0.120 Uiso 1 1 calc R U . . .
H95B H 0.344273 0.474944 0.280749 0.120 Uiso 1 1 calc R U . . .
C96 C 0.3021(4) 0.5939(4) 0.2526(6) 0.141(4) Uani 1 1 d . . . . .
H96A H 0.271983 0.632057 0.281867 0.170 Uiso 1 1 calc R U . . .
H96B H 0.270728 0.600852 0.217520 0.170 Uiso 1 1 calc R U . . .
C97 C 0.3858(7) 0.6174(6) 0.2051(6) 0.159(5) Uani 1 1 d . . . . .
H97A H 0.415876 0.614606 0.239785 0.191 Uiso 1 1 calc R U . . .
H97B H 0.377426 0.674028 0.172486 0.191 Uiso 1 1 calc R U . . .
Cl3 Cl 0.44855(12) 0.55755(13) 0.14633(10) 0.1092(6) Uani 1 1 d . . . . .
N2 N 0.12408(13) 0.42024(12) 0.67751(12) 0.0223(4) Uani 1 1 d . . . . .
C98 C 0.16672(18) 0.38462(18) 0.71382(16) 0.0336(6) Uani 1 1 d . . . . .
C99 C 0.2215(3) 0.3402(4) 0.7614(3) 0.0894(19) Uani 1 1 d . . . . .
H99A H 0.194122 0.344132 0.812919 0.134 Uiso 1 1 calc R U . . .
H99B H 0.272340 0.362993 0.739861 0.134 Uiso 1 1 calc R U . . .
H99C H 0.234802 0.283664 0.763583 0.134 Uiso 1 1 calc R U . . .
N3 N 0.1299(3) 0.8872(3) 0.3478(3) 0.0744(11) Uani 1 1 d D U . . .
C100 C 0.1313(3) 0.8665(3) 0.2999(3) 0.0643(11) Uani 1 1 d D U . . .
C101 C 0.1345(4) 0.8373(4) 0.2411(4) 0.0891(17) Uani 1 1 d D U . . .
H10D H 0.177325 0.789425 0.240355 0.134 Uiso 1 1 calc R U . . .
H10E H 0.147392 0.879100 0.191651 0.134 Uiso 1 1 calc R U . . .
H10F H 0.080908 0.823371 0.251072 0.134 Uiso 1 1 calc R U . . .
N4 N 0.9384(3) 0.1099(2) -0.0407(3) 0.0757(12) Uani 1 1 d D U . . .
C102 C 0.9203(3) 0.0546(3) -0.0392(3) 0.0639(11) Uani 1 1 d D U . . .
C103 C 0.8980(4) -0.0158(3) -0.0376(4) 0.0870(17) Uani 1 1 d D U . . .
H10G H 0.940810 -0.062375 -0.025563 0.131 Uiso 1 1 calc R U . . .
H10H H 0.892706 -0.007921 -0.087507 0.131 Uiso 1 1 calc R U . . .
H10I H 0.845218 -0.025233 0.001321 0.131 Uiso 1 1 calc R U . . .
N5 N 0.0925(6) 0.0505(4) 0.1913(4) 0.131(3) Uani 1 1 d D U . . .
C104 C 0.1236(5) 0.0999(4) 0.1862(4) 0.098(2) Uani 1 1 d D U . . .
C105 C 0.1617(4) 0.1622(4) 0.1800(3) 0.0921(16) Uani 1 1 d D U . . .
H10J H 0.194936 0.141396 0.215833 0.138 Uiso 1 1 calc R U . . .
H10K H 0.119082 0.207006 0.192055 0.138 Uiso 1 1 calc R U . . .
H10L H 0.197396 0.181117 0.128002 0.138 Uiso 1 1 calc R U . . .
N6 N 0.4553(8) 0.1781(5) 0.0400(3) 0.190(5) Uani 1 1 d D U . . .
C106 C 0.4143(4) 0.1795(3) 0.0989(3) 0.0827(16) Uani 1 1 d D U . . .
C107 C 0.3677(3) 0.1812(2) 0.1730(2) 0.0515(8) Uani 1 1 d D U . . .
H10M H 0.400231 0.196101 0.195152 0.077 Uiso 1 1 calc R U . . .
H10N H 0.353636 0.127880 0.204572 0.077 Uiso 1 1 calc R U . . .
H10O H 0.316999 0.220731 0.170953 0.077 Uiso 1 1 calc R U . . .
N7 N 0.7085(9) 0.7050(15) 0.0997(8) 0.177(7) Uani 0.5 1 d D U P . .
C108 C 0.6428(8) 0.7006(10) 0.1111(6) 0.102(4) Uani 0.5 1 d D U P . .
C109 C 0.5633(6) 0.6886(7) 0.1249(6) 0.090(3) Uani 0.5 1 d D U P . .
H10P H 0.566229 0.637606 0.117689 0.134 Uiso 0.5 1 calc R U P . .
H10Q H 0.536487 0.732813 0.089467 0.134 Uiso 0.5 1 calc R U P . .
H10R H 0.531277 0.686835 0.177346 0.134 Uiso 0.5 1 calc R U P . .
N8 N 0.6592(16) -0.1471(17) 0.1829(13) 0.216(9) Uani 0.5 1 d D U P . .
C110 C 0.6810(17) -0.1292(17) 0.1170(14) 0.176(8) Uani 0.5 1 d D U P . .
C111 C 0.7190(19) -0.129(2) 0.0400(14) 0.210(10) Uani 0.5 1 d D U P . .
H11C H 0.765048 -0.099225 0.016954 0.316 Uiso 0.5 1 calc R U P . .
H11D H 0.678394 -0.103580 0.011248 0.316 Uiso 0.5 1 calc R U P . .
H11E H 0.739713 -0.184646 0.039005 0.316 Uiso 0.5 1 calc R U P . .
N9 N 0.3893(11) 0.6849(10) 0.3314(8) 0.144(5) Uani 0.5 1 d D U P . .
C112 C 0.3485(9) 0.7267(7) 0.3669(6) 0.090(3) Uani 0.5 1 d D U P . .
C113 C 0.2968(7) 0.7759(5) 0.4141(7) 0.102(4) Uani 0.5 1 d D U P . .
H11F H 0.238990 0.771035 0.426761 0.153 Uiso 0.5 1 calc R U P . .
H11G H 0.303414 0.832177 0.386613 0.153 Uiso 0.5 1 calc R U P . .
H11H H 0.312791 0.758047 0.461061 0.153 Uiso 0.5 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.7892(19) . ?
Ti1 O3 1.8406(18) . ?
Ti1 O4 1.8534(19) . ?
Ti1 N1 2.234(2) . ?
Ti1 O1 2.3307(19) . ?
Ti1 Cl1 2.3363(8) . ?
O1 C1 1.409(3) . ?
O1 C45 1.463(3) . ?
O2 C12 1.341(3) . ?
O3 C23 1.370(3) . ?
O4 C34 1.344(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.397(5) . ?
C2 C44 1.513(4) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 C7 1.543(6) . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.521(5) . ?
C7 C9 1.526(8) . ?
C7 C8 1.528(9) . ?
C7 C10 1.531(12) . ?
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 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.396(4) . ?
C12 C13 1.402(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C18 1.532(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.514(4) . ?
C18 C20 1.505(7) . ?
C18 C19 1.523(6) . ?
C18 C21 1.562(6) . ?
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 1.516(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.397(4) . ?
C23 C28 1.403(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(4) . ?
C26 C29 1.530(4) . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.506(3) . ?
C29 C30 1.514(5) . ?
C29 C32 1.522(5) . ?
C29 C31 1.527(6) . ?
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 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.400(3) . ?
C34 C35 1.411(3) . ?
C35 C36 1.389(4) . ?
C36 C37 1.394(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C40 1.531(4) . ?
C38 C39 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.517(4) . ?
C40 C43 1.526(4) . ?
C40 C42 1.533(5) . ?
C40 C41 1.538(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 1.503(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.530(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N1 C48 1.133(4) . ?
C48 C49 1.450(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Ti2 O6 1.8321(17) . ?
Ti2 O5 1.8362(17) . ?
Ti2 O10 1.8463(17) . ?
Ti2 O8 2.0497(16) . ?
Ti2 O7 2.0607(16) . ?
Ti2 N2 2.207(2) . ?
Ti2 Ti3 3.0550(6) 2_566 ?
Ti2 Ti3 3.1005(6) . ?
Ti3 O9 1.855(2) . ?
Ti3 O7 1.9800(17) . ?
Ti3 O10 2.0139(17) 2_566 ?
Ti3 O8 2.0216(17) 2_566 ?
Ti3 O10 2.0834(17) . ?
Ti3 Cl2 2.2999(7) . ?
Ti3 Ti3 3.1811(8) 2_566 ?
O5 C50 1.354(3) . ?
O6 C61 1.356(3) . ?
O7 C72 1.381(3) . ?
O8 C83 1.376(3) . ?
O9 C94 1.309(4) . ?
C50 C55 1.399(3) . ?
C50 C51 1.401(3) . ?
C51 C52 1.390(3) . ?
C51 C93 1.523(3) . ?
C52 C53 1.403(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(4) . ?
C53 C56 1.527(4) . ?
C54 C55 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C60 1.523(3) . ?
C56 C57X 1.402(8) . ?
C56 C59 1.423(7) . ?
C56 C59X 1.581(8) . ?
C56 C58 1.591(8) . ?
C56 C57 1.611(7) . ?
C56 C58X 1.656(9) . ?
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 1.523(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.395(3) . ?
C61 C66 1.396(4) . ?
C62 C63 1.395(4) . ?
C63 C64 1.388(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.401(4) . ?
C64 C67 1.532(4) . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 C71 1.521(3) . ?
C67 C68 1.505(6) . ?
C67 C70 1.533(7) . ?
C67 C69 1.541(6) . ?
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 1.522(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.395(3) . ?
C72 C77 1.399(3) . ?
C73 C74 1.395(4) . ?
C74 C75 1.394(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(4) . ?
C75 C78 1.526(4) . ?
C76 C77 1.388(4) . ?
C76 H76 0.9500 . ?
C77 C82 1.517(3) . ?
C78 C80 1.522(7) . ?
C78 C79 1.524(5) . ?
C78 C81 1.553(6) . ?
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 . ?
C82 C84 1.520(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.397(3) . ?
C83 C88 1.399(3) . ?
C84 C85 1.394(3) . ?
C85 C86 1.392(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.399(4) . ?
C86 C89 1.528(4) . ?
C87 C88 1.390(3) . ?
C87 H87 0.9500 . ?
C88 C93 1.524(3) . ?
C89 C91X 1.369(11) . ?
C89 C92 1.447(9) . ?
C89 C90X 1.46(2) . ?
C89 C90 1.513(16) . ?
C89 C91 1.652(11) . ?
C89 C92X 1.807(16) . ?
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 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
C91X H91D 0.9800 . ?
C91X H91E 0.9800 . ?
C91X H91F 0.9800 . ?
C92X H92D 0.9800 . ?
C92X H92E 0.9800 . ?
C92X H92F 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.466(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.455(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.516(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 Cl3 1.770(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
N2 C98 1.124(4) . ?
C98 C99 1.453(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
N3 C100 1.139(6) . ?
C100 C101 1.438(6) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
N4 C102 1.131(6) . ?
C102 C103 1.436(7) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
N5 C104 1.141(8) . ?
C104 C105 1.428(8) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
N6 C106 1.135(7) . ?
C106 C107 1.409(6) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
N7 C108 1.118(12) . ?
C108 C109 1.394(12) . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
N8 C110 1.160(14) . ?
C110 C111 1.427(14) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
N9 C112 1.153(12) . ?
C112 C113 1.440(12) . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O3 95.56(9) . . ?
O2 Ti1 O4 102.23(9) . . ?
O3 Ti1 O4 91.72(8) . . ?
O2 Ti1 N1 168.85(9) . . ?
O3 Ti1 N1 95.53(8) . . ?
O4 Ti1 N1 78.60(8) . . ?
O2 Ti1 O1 80.18(8) . . ?
O3 Ti1 O1 168.80(8) . . ?
O4 Ti1 O1 79.19(7) . . ?
N1 Ti1 O1 89.11(8) . . ?
O2 Ti1 Cl1 95.97(7) . . ?
O3 Ti1 Cl1 99.58(6) . . ?
O4 Ti1 Cl1 157.53(6) . . ?
N1 Ti1 Cl1 81.02(6) . . ?
O1 Ti1 Cl1 91.19(5) . . ?
C1 O1 C45 116.1(2) . . ?
C1 O1 Ti1 115.47(15) . . ?
C45 O1 Ti1 124.66(17) . . ?
C12 O2 Ti1 162.29(19) . . ?
C23 O3 Ti1 120.39(15) . . ?
C34 O4 Ti1 142.39(16) . . ?
C2 C1 C6 121.3(3) . . ?
C2 C1 O1 117.6(2) . . ?
C6 C1 O1 121.1(3) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 C44 122.1(3) . . ?
C3 C2 C44 119.2(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 122.3(4) . . ?
C3 C4 C7 120.5(4) . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 117.8(3) . . ?
C1 C6 C11 124.5(3) . . ?
C5 C6 C11 117.6(3) . . ?
C9 C7 C8 106.7(6) . . ?
C9 C7 C10 110.8(7) . . ?
C8 C7 C10 110.2(7) . . ?
C9 C7 C4 111.7(5) . . ?
C8 C7 C4 108.1(5) . . ?
C10 C7 C4 109.3(5) . . ?
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 111.8(3) . . ?
C13 C11 H11A 109.2 . . ?
C6 C11 H11A 109.2 . . ?
C13 C11 H11B 109.2 . . ?
C6 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 119.9(2) . . ?
O2 C12 C13 118.4(2) . . ?
C17 C12 C13 121.7(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C11 123.4(3) . . ?
C12 C13 C11 118.7(2) . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 C18 122.3(3) . . ?
C16 C15 C18 120.1(3) . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C22 122.7(2) . . ?
C12 C17 C22 119.4(2) . . ?
C20 C18 C19 109.9(4) . . ?
C20 C18 C15 109.7(4) . . ?
C19 C18 C15 112.5(3) . . ?
C20 C18 C21 109.1(4) . . ?
C19 C18 C21 106.0(4) . . ?
C15 C18 C21 109.4(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 110.5(2) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O3 C23 C24 120.4(2) . . ?
O3 C23 C28 119.4(2) . . ?
C24 C23 C28 120.2(2) . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 C22 119.2(2) . . ?
C23 C24 C22 121.9(2) . . ?
C24 C25 C26 122.9(2) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 116.7(2) . . ?
C25 C26 C29 122.8(3) . . ?
C27 C26 C29 120.5(2) . . ?
C28 C27 C26 122.4(2) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 C33 120.0(2) . . ?
C23 C28 C33 120.9(2) . . ?
C30 C29 C32 108.0(3) . . ?
C30 C29 C31 109.0(4) . . ?
C32 C29 C31 108.8(4) . . ?
C30 C29 C26 111.9(3) . . ?
C32 C29 C26 109.1(3) . . ?
C31 C29 C26 109.9(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 . . ?
C28 C33 C35 116.4(2) . . ?
C28 C33 H33A 108.2 . . ?
C35 C33 H33A 108.2 . . ?
C28 C33 H33B 108.2 . . ?
C35 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
O4 C34 C39 119.2(2) . . ?
O4 C34 C35 120.7(2) . . ?
C39 C34 C35 120.1(2) . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 C33 119.7(2) . . ?
C34 C35 C33 121.5(2) . . ?
C35 C36 C37 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 117.3(3) . . ?
C36 C37 C40 120.0(2) . . ?
C38 C37 C40 122.7(3) . . ?
C39 C38 C37 122.0(2) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C34 119.2(2) . . ?
C38 C39 C44 119.9(2) . . ?
C34 C39 C44 120.7(2) . . ?
C43 C40 C37 111.9(3) . . ?
C43 C40 C42 108.4(3) . . ?
C37 C40 C42 109.3(3) . . ?
C43 C40 C41 108.5(3) . . ?
C37 C40 C41 109.3(3) . . ?
C42 C40 C41 109.4(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 . . ?
C2 C44 C39 115.6(2) . . ?
C2 C44 H44A 108.4 . . ?
C39 C44 H44A 108.4 . . ?
C2 C44 H44B 108.4 . . ?
C39 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
O1 C45 C46 109.8(2) . . ?
O1 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O1 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 C47 110.4(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 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 N1 Ti1 161.6(2) . . ?
N1 C48 C49 178.3(4) . . ?
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 . . ?
O6 Ti2 O5 95.38(8) . . ?
O6 Ti2 O10 110.70(8) . . ?
O5 Ti2 O10 109.81(8) . . ?
O6 Ti2 O8 166.59(7) . . ?
O5 Ti2 O8 89.30(7) . . ?
O10 Ti2 O8 79.25(7) . . ?
O6 Ti2 O7 89.01(7) . . ?
O5 Ti2 O7 167.70(7) . . ?
O10 Ti2 O7 79.11(7) . . ?
O8 Ti2 O7 84.01(7) . . ?
O6 Ti2 N2 84.93(8) . . ?
O5 Ti2 N2 85.57(8) . . ?
O10 Ti2 N2 156.12(7) . . ?
O8 Ti2 N2 82.90(7) . . ?
O7 Ti2 N2 83.38(7) . . ?
O6 Ti2 Ti3 150.21(6) . 2_566 ?
O5 Ti2 Ti3 94.51(6) . 2_566 ?
O10 Ti2 Ti3 39.64(5) . 2_566 ?
O8 Ti2 Ti3 41.03(5) . 2_566 ?
O7 Ti2 Ti3 87.22(5) . 2_566 ?
N2 Ti2 Ti3 123.86(5) . 2_566 ?
O6 Ti2 Ti3 97.62(6) . . ?
O5 Ti2 Ti3 150.48(6) . . ?
O10 Ti2 Ti3 40.69(5) . . ?
O8 Ti2 Ti3 84.11(5) . . ?
O7 Ti2 Ti3 38.94(5) . . ?
N2 Ti2 Ti3 121.86(5) . . ?
Ti3 Ti2 Ti3 62.229(15) 2_566 . ?
O9 Ti3 O7 91.35(7) . . ?
O9 Ti3 O10 92.98(7) . 2_566 ?
O7 Ti3 O10 96.99(7) . 2_566 ?
O9 Ti3 O8 100.26(7) . 2_566 ?
O7 Ti3 O8 166.74(7) . 2_566 ?
O10 Ti3 O8 76.19(7) 2_566 2_566 ?
O9 Ti3 O10 163.06(8) . . ?
O7 Ti3 O10 75.66(7) . . ?
O10 Ti3 O10 78.15(7) 2_566 . ?
O8 Ti3 O10 91.68(7) 2_566 . ?
O9 Ti3 Cl2 99.29(6) . . ?
O7 Ti3 Cl2 96.99(5) . . ?
O10 Ti3 Cl2 161.13(5) 2_566 . ?
O8 Ti3 Cl2 87.50(5) 2_566 . ?
O10 Ti3 Cl2 93.15(5) . . ?
O9 Ti3 Ti2 90.37(6) . 2_566 ?
O7 Ti3 Ti2 132.77(5) . 2_566 ?
O10 Ti3 Ti2 35.80(5) 2_566 2_566 ?
O8 Ti3 Ti2 41.72(5) 2_566 2_566 ?
O10 Ti3 Ti2 90.63(5) . 2_566 ?
Cl2 Ti3 Ti2 129.19(2) . 2_566 ?
O9 Ti3 Ti2 132.08(6) . . ?
O7 Ti3 Ti2 40.85(5) . . ?
O10 Ti3 Ti2 90.67(5) 2_566 . ?
O8 Ti3 Ti2 126.87(5) 2_566 . ?
O10 Ti3 Ti2 35.29(5) . . ?
Cl2 Ti3 Ti2 91.65(2) . . ?
Ti2 Ti3 Ti2 117.770(15) 2_566 . ?
O9 Ti3 Ti3 131.26(6) . 2_566 ?
O7 Ti3 Ti3 85.12(5) . 2_566 ?
O10 Ti3 Ti3 39.86(5) 2_566 2_566 ?
O8 Ti3 Ti3 82.42(5) 2_566 2_566 ?
O10 Ti3 Ti3 38.28(4) . 2_566 ?
Cl2 Ti3 Ti3 129.42(3) . 2_566 ?
Ti2 Ti3 Ti3 59.586(15) 2_566 2_566 ?
Ti2 Ti3 Ti3 58.184(14) . 2_566 ?
C50 O5 Ti2 131.47(15) . . ?
C61 O6 Ti2 133.04(15) . . ?
C72 O7 Ti3 135.77(14) . . ?
C72 O7 Ti2 123.97(14) . . ?
Ti3 O7 Ti2 100.21(7) . . ?
C83 O8 Ti3 137.25(14) . 2_566 ?
C83 O8 Ti2 125.43(14) . . ?
Ti3 O8 Ti2 97.24(7) 2_566 . ?
C94 O9 Ti3 153.7(2) . . ?
Ti2 O10 Ti3 104.56(8) . 2_566 ?
Ti2 O10 Ti3 104.02(8) . . ?
Ti3 O10 Ti3 101.85(7) 2_566 . ?
O5 C50 C55 120.2(2) . . ?
O5 C50 C51 118.6(2) . . ?
C55 C50 C51 121.1(2) . . ?
C52 C51 C50 118.5(2) . . ?
C52 C51 C93 121.0(2) . . ?
C50 C51 C93 120.4(2) . . ?
C51 C52 C53 121.9(2) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 117.6(2) . . ?
C54 C53 C56 122.1(3) . . ?
C52 C53 C56 120.2(3) . . ?
C53 C54 C55 122.5(2) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C50 118.3(2) . . ?
C54 C55 C60 120.5(2) . . ?
C50 C55 C60 121.2(2) . . ?
C57X C56 C53 118.2(4) . . ?
C59 C56 C53 116.8(4) . . ?
C57X C56 C59X 115.0(6) . . ?
C53 C56 C59X 110.5(4) . . ?
C59 C56 C58 112.4(6) . . ?
C53 C56 C58 110.0(4) . . ?
C59 C56 C57 109.9(6) . . ?
C53 C56 C57 105.1(3) . . ?
C58 C56 C57 101.2(5) . . ?
C57X C56 C58X 110.3(7) . . ?
C53 C56 C58X 102.2(4) . . ?
C59X C56 C58X 97.9(6) . . ?
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 113.9(2) . . ?
C55 C60 H60A 108.8 . . ?
C62 C60 H60A 108.8 . . ?
C55 C60 H60B 108.8 . . ?
C62 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
O6 C61 C62 119.9(2) . . ?
O6 C61 C66 118.3(2) . . ?
C62 C61 C66 121.8(2) . . ?
C63 C62 C61 118.0(2) . . ?
C63 C62 C60 120.8(2) . . ?
C61 C62 C60 121.2(2) . . ?
C64 C63 C62 122.3(3) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C63 C64 C65 117.6(2) . . ?
C63 C64 C67 122.6(3) . . ?
C65 C64 C67 119.7(3) . . ?
C66 C65 C64 122.1(3) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C65 C66 C61 118.1(2) . . ?
C65 C66 C71 121.2(2) . . ?
C61 C66 C71 120.6(2) . . ?
C68 C67 C64 111.9(3) . . ?
C68 C67 C70 110.4(5) . . ?
C64 C67 C70 110.3(3) . . ?
C68 C67 C69 108.5(5) . . ?
C64 C67 C69 108.3(3) . . ?
C70 C67 C69 107.3(4) . . ?
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 . . ?
C66 C71 C73 111.9(2) . . ?
C66 C71 H71A 109.2 . . ?
C73 C71 H71A 109.2 . . ?
C66 C71 H71B 109.2 . . ?
C73 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
O7 C72 C73 119.7(2) . . ?
O7 C72 C77 118.5(2) . . ?
C73 C72 C77 121.5(2) . . ?
C72 C73 C74 117.9(2) . . ?
C72 C73 C71 122.9(2) . . ?
C74 C73 C71 119.1(2) . . ?
C75 C74 C73 122.6(2) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C74 C75 C76 117.2(2) . . ?
C74 C75 C78 123.2(3) . . ?
C76 C75 C78 119.6(3) . . ?
C77 C76 C75 122.5(2) . . ?
C77 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
C76 C77 C72 118.2(2) . . ?
C76 C77 C82 119.2(2) . . ?
C72 C77 C82 122.5(2) . . ?
C80 C78 C79 110.4(4) . . ?
C80 C78 C75 109.4(3) . . ?
C79 C78 C75 111.7(3) . . ?
C80 C78 C81 108.8(3) . . ?
C79 C78 C81 107.8(4) . . ?
C75 C78 C81 108.6(3) . . ?
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 . . ?
C77 C82 C84 112.23(19) . . ?
C77 C82 H82A 109.2 . . ?
C84 C82 H82A 109.2 . . ?
C77 C82 H82B 109.2 . . ?
C84 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
O8 C83 C84 119.0(2) . . ?
O8 C83 C88 119.7(2) . . ?
C84 C83 C88 121.1(2) . . ?
C85 C84 C83 118.5(2) . . ?
C85 C84 C82 119.4(2) . . ?
C83 C84 C82 122.0(2) . . ?
C86 C85 C84 122.3(2) . . ?
C86 C85 H85 118.8 . . ?
C84 C85 H85 118.8 . . ?
C85 C86 C87 117.1(2) . . ?
C85 C86 C89 121.8(2) . . ?
C87 C86 C89 121.0(2) . . ?
C88 C87 C86 122.7(2) . . ?
C88 C87 H87 118.6 . . ?
C86 C87 H87 118.6 . . ?
C87 C88 C83 118.1(2) . . ?
C87 C88 C93 119.6(2) . . ?
C83 C88 C93 122.3(2) . . ?
C91X C89 C90X 124.0(12) . . ?
C92 C89 C90 110.7(9) . . ?
C91X C89 C86 114.0(6) . . ?
C92 C89 C86 115.6(4) . . ?
C90X C89 C86 112.7(10) . . ?
C90 C89 C86 114.7(8) . . ?
C92 C89 C91 107.7(8) . . ?
C90 C89 C91 101.6(9) . . ?
C86 C89 C91 105.2(4) . . ?
C91X C89 C92X 102.0(11) . . ?
C90X C89 C92X 99.0(13) . . ?
C86 C89 C92X 99.6(5) . . ?
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 . . ?
C89 C90X H90D 109.5 . . ?
C89 C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89 C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C89 C91X H91D 109.5 . . ?
C89 C91X H91E 109.5 . . ?
H91D C91X H91E 109.5 . . ?
C89 C91X H91F 109.5 . . ?
H91D C91X H91F 109.5 . . ?
H91E C91X H91F 109.5 . . ?
C89 C92X H92D 109.5 . . ?
C89 C92X H92E 109.5 . . ?
H92D C92X H92E 109.5 . . ?
C89 C92X H92F 109.5 . . ?
H92D C92X H92F 109.5 . . ?
H92E C92X H92F 109.5 . . ?
C51 C93 C88 112.2(2) . . ?
C51 C93 H93A 109.2 . . ?
C88 C93 H93A 109.2 . . ?
C51 C93 H93B 109.2 . . ?
C88 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
O9 C94 C95 111.8(4) . . ?
O9 C94 H94A 109.2 . . ?
C95 C94 H94A 109.2 . . ?
O9 C94 H94B 109.2 . . ?
C95 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C96 C95 C94 112.3(6) . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C97 116.6(7) . . ?
C95 C96 H96A 108.1 . . ?
C97 C96 H96A 108.1 . . ?
C95 C96 H96B 108.1 . . ?
C97 C96 H96B 108.1 . . ?
H96A C96 H96B 107.3 . . ?
C96 C97 Cl3 115.1(7) . . ?
C96 C97 H97A 108.5 . . ?
Cl3 C97 H97A 108.5 . . ?
C96 C97 H97B 108.5 . . ?
Cl3 C97 H97B 108.5 . . ?
H97A C97 H97B 107.5 . . ?
C98 N2 Ti2 170.7(2) . . ?
N2 C98 C99 178.6(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N3 C100 C101 177.7(6) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N4 C102 C103 179.5(6) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N5 C104 C105 179.4(10) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
N6 C106 C107 176.4(10) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
N7 C108 C109 175(2) . . ?
C108 C109 H10P 109.5 . . ?
C108 C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C108 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
N8 C110 C111 165(3) . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
N9 C112 C113 177.6(14) . . ?
C112 C113 H11F 109.5 . . ?
C112 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ti1 O2 C12 -48.6(6) . . . . ?
O4 Ti1 O2 C12 44.4(6) . . . . ?
N1 Ti1 O2 C12 137.5(6) . . . . ?
O1 Ti1 O2 C12 121.0(6) . . . . ?
Cl1 Ti1 O2 C12 -148.8(6) . . . . ?
O2 Ti1 O3 C23 61.04(19) . . . . ?
O4 Ti1 O3 C23 -41.42(18) . . . . ?
N1 Ti1 O3 C23 -120.13(18) . . . . ?
O1 Ti1 O3 C23 -6.0(5) . . . . ?
Cl1 Ti1 O3 C23 158.07(17) . . . . ?
O2 Ti1 O4 C34 -178.7(3) . . . . ?
O3 Ti1 O4 C34 -82.6(3) . . . . ?
N1 Ti1 O4 C34 12.7(3) . . . . ?
O1 Ti1 O4 C34 103.9(3) . . . . ?
Cl1 Ti1 O4 C34 37.9(3) . . . . ?
C45 O1 C1 C2 111.9(3) . . . . ?
Ti1 O1 C1 C2 -88.9(2) . . . . ?
C45 O1 C1 C6 -71.1(3) . . . . ?
Ti1 O1 C1 C6 88.1(3) . . . . ?
C6 C1 C2 C3 3.2(4) . . . . ?
O1 C1 C2 C3 -179.8(3) . . . . ?
C6 C1 C2 C44 -177.1(3) . . . . ?
O1 C1 C2 C44 -0.2(4) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C44 C2 C3 C4 -179.3(3) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C2 C3 C4 C7 175.9(5) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C7 C4 C5 C6 -177.3(5) . . . . ?
C2 C1 C6 C5 -4.5(4) . . . . ?
O1 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C11 172.5(3) . . . . ?
O1 C1 C6 C11 -4.4(4) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C4 C5 C6 C11 -174.9(3) . . . . ?
C5 C4 C7 C9 -1.1(9) . . . . ?
C3 C4 C7 C9 -179.4(6) . . . . ?
C5 C4 C7 C8 116.0(6) . . . . ?
C3 C4 C7 C8 -62.4(8) . . . . ?
C5 C4 C7 C10 -124.0(6) . . . . ?
C3 C4 C7 C10 57.6(7) . . . . ?
C1 C6 C11 C13 -99.5(3) . . . . ?
C5 C6 C11 C13 77.5(3) . . . . ?
Ti1 O2 C12 C17 56.1(8) . . . . ?
Ti1 O2 C12 C13 -123.6(6) . . . . ?
O2 C12 C13 C14 173.4(3) . . . . ?
C17 C12 C13 C14 -6.3(4) . . . . ?
O2 C12 C13 C11 -5.9(4) . . . . ?
C17 C12 C13 C11 174.3(3) . . . . ?
C6 C11 C13 C14 -101.7(3) . . . . ?
C6 C11 C13 C12 77.5(4) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C11 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 3.5(5) . . . . ?
C13 C14 C15 C18 -177.7(3) . . . . ?
C14 C15 C16 C17 -4.4(5) . . . . ?
C18 C15 C16 C17 176.7(3) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C15 C16 C17 C22 -176.3(3) . . . . ?
O2 C12 C17 C16 -174.3(3) . . . . ?
C13 C12 C17 C16 5.5(4) . . . . ?
O2 C12 C17 C22 2.2(4) . . . . ?
C13 C12 C17 C22 -178.1(3) . . . . ?
C14 C15 C18 C20 -108.9(4) . . . . ?
C16 C15 C18 C20 69.9(4) . . . . ?
C14 C15 C18 C19 13.9(5) . . . . ?
C16 C15 C18 C19 -167.3(3) . . . . ?
C14 C15 C18 C21 131.4(4) . . . . ?
C16 C15 C18 C21 -49.7(5) . . . . ?
C16 C17 C22 C24 98.2(3) . . . . ?
C12 C17 C22 C24 -78.1(3) . . . . ?
Ti1 O3 C23 C24 -89.2(2) . . . . ?
Ti1 O3 C23 C28 89.7(2) . . . . ?
O3 C23 C24 C25 -179.6(2) . . . . ?
C28 C23 C24 C25 1.5(4) . . . . ?
O3 C23 C24 C22 3.8(4) . . . . ?
C28 C23 C24 C22 -175.1(2) . . . . ?
C17 C22 C24 C25 -76.1(3) . . . . ?
C17 C22 C24 C23 100.5(3) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C22 C24 C25 C26 175.8(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C24 C25 C26 C29 -179.5(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C29 C26 C27 C28 179.5(2) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C26 C27 C28 C33 179.2(2) . . . . ?
O3 C23 C28 C27 179.5(2) . . . . ?
C24 C23 C28 C27 -1.6(3) . . . . ?
O3 C23 C28 C33 1.3(3) . . . . ?
C24 C23 C28 C33 -179.8(2) . . . . ?
C25 C26 C29 C30 7.8(5) . . . . ?
C27 C26 C29 C30 -171.9(3) . . . . ?
C25 C26 C29 C32 -111.6(3) . . . . ?
C27 C26 C29 C32 68.7(4) . . . . ?
C25 C26 C29 C31 129.1(4) . . . . ?
C27 C26 C29 C31 -50.6(4) . . . . ?
C27 C28 C33 C35 84.3(3) . . . . ?
C23 C28 C33 C35 -97.5(3) . . . . ?
Ti1 O4 C34 C39 -101.2(3) . . . . ?
Ti1 O4 C34 C35 75.7(3) . . . . ?
O4 C34 C35 C36 178.9(2) . . . . ?
C39 C34 C35 C36 -4.2(4) . . . . ?
O4 C34 C35 C33 -8.3(4) . . . . ?
C39 C34 C35 C33 168.5(2) . . . . ?
C28 C33 C35 C36 -132.9(3) . . . . ?
C28 C33 C35 C34 54.4(3) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C33 C35 C36 C37 -172.2(3) . . . . ?
C35 C36 C37 C38 2.3(4) . . . . ?
C35 C36 C37 C40 -179.4(3) . . . . ?
C36 C37 C38 C39 -1.8(4) . . . . ?
C40 C37 C38 C39 179.9(3) . . . . ?
C37 C38 C39 C34 -1.7(4) . . . . ?
C37 C38 C39 C44 172.1(3) . . . . ?
O4 C34 C39 C38 -178.4(2) . . . . ?
C35 C34 C39 C38 4.7(4) . . . . ?
O4 C34 C39 C44 8.0(4) . . . . ?
C35 C34 C39 C44 -168.9(2) . . . . ?
C36 C37 C40 C43 -176.8(3) . . . . ?
C38 C37 C40 C43 1.4(5) . . . . ?
C36 C37 C40 C42 63.1(4) . . . . ?
C38 C37 C40 C42 -118.7(3) . . . . ?
C36 C37 C40 C41 -56.6(4) . . . . ?
C38 C37 C40 C41 121.6(3) . . . . ?
C1 C2 C44 C39 100.7(3) . . . . ?
C3 C2 C44 C39 -79.7(3) . . . . ?
C38 C39 C44 C2 131.3(3) . . . . ?
C34 C39 C44 C2 -55.1(4) . . . . ?
C1 O1 C45 C46 -116.4(3) . . . . ?
Ti1 O1 C45 C46 86.6(3) . . . . ?
O1 C45 C46 C47 -163.7(3) . . . . ?
O6 Ti2 O5 C50 -78.1(2) . . . . ?
O10 Ti2 O5 C50 167.65(19) . . . . ?
O8 Ti2 O5 C50 89.3(2) . . . . ?
O7 Ti2 O5 C50 32.4(5) . . . . ?
N2 Ti2 O5 C50 6.4(2) . . . . ?
Ti3 Ti2 O5 C50 130.08(19) 2_566 . . . ?
Ti3 Ti2 O5 C50 166.05(15) . . . . ?
O5 Ti2 O6 C61 78.5(2) . . . . ?
O10 Ti2 O6 C61 -167.9(2) . . . . ?
O8 Ti2 O6 C61 -31.4(4) . . . . ?
O7 Ti2 O6 C61 -90.0(2) . . . . ?
N2 Ti2 O6 C61 -6.5(2) . . . . ?
Ti3 Ti2 O6 C61 -172.60(16) 2_566 . . . ?
Ti3 Ti2 O6 C61 -128.0(2) . . . . ?
O7 Ti3 O9 C94 67.6(5) . . . . ?
O10 Ti3 O9 C94 -29.5(5) 2_566 . . . ?
O8 Ti3 O9 C94 -106.0(5) 2_566 . . . ?
O10 Ti3 O9 C94 28.2(6) . . . . ?
Cl2 Ti3 O9 C94 164.9(5) . . . . ?
Ti2 Ti3 O9 C94 -65.2(5) 2_566 . . . ?
Ti2 Ti3 O9 C94 64.1(5) . . . . ?
Ti3 Ti3 O9 C94 -17.1(5) 2_566 . . . ?
O6 Ti2 O10 Ti3 -176.36(7) . . . 2_566 ?
O5 Ti2 O10 Ti3 -72.31(9) . . . 2_566 ?
O8 Ti2 O10 Ti3 13.00(7) . . . 2_566 ?
O7 Ti2 O10 Ti3 98.90(8) . . . 2_566 ?
N2 Ti2 O10 Ti3 55.3(2) . . . 2_566 ?
Ti3 Ti2 O10 Ti3 106.47(9) . . . 2_566 ?
O6 Ti2 O10 Ti3 77.17(9) . . . . ?
O5 Ti2 O10 Ti3 -178.79(7) . . . . ?
O8 Ti2 O10 Ti3 -93.47(8) . . . . ?
O7 Ti2 O10 Ti3 -7.58(7) . . . . ?
N2 Ti2 O10 Ti3 -51.2(2) . . . . ?
Ti3 Ti2 O10 Ti3 -106.47(9) 2_566 . . . ?
Ti2 O5 C50 C55 82.4(3) . . . . ?
Ti2 O5 C50 C51 -94.0(3) . . . . ?
O5 C50 C51 C52 178.3(2) . . . . ?
C55 C50 C51 C52 1.9(3) . . . . ?
O5 C50 C51 C93 1.5(3) . . . . ?
C55 C50 C51 C93 -174.9(2) . . . . ?
C50 C51 C52 C53 -1.0(4) . . . . ?
C93 C51 C52 C53 175.8(2) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C51 C52 C53 C56 179.6(3) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C56 C53 C54 C55 -179.6(3) . . . . ?
C53 C54 C55 C50 1.0(4) . . . . ?
C53 C54 C55 C60 -177.0(2) . . . . ?
O5 C50 C55 C54 -178.3(2) . . . . ?
C51 C50 C55 C54 -1.9(4) . . . . ?
O5 C50 C55 C60 -0.2(3) . . . . ?
C51 C50 C55 C60 176.1(2) . . . . ?
C54 C53 C56 C57X -160.8(7) . . . . ?
C52 C53 C56 C57X 19.7(8) . . . . ?
C54 C53 C56 C59 5.8(7) . . . . ?
C52 C53 C56 C59 -173.6(6) . . . . ?
C54 C53 C56 C59X -25.4(6) . . . . ?
C52 C53 C56 C59X 155.1(5) . . . . ?
C54 C53 C56 C58 135.5(5) . . . . ?
C52 C53 C56 C58 -44.0(5) . . . . ?
C54 C53 C56 C57 -116.3(4) . . . . ?
C52 C53 C56 C57 64.2(5) . . . . ?
C54 C53 C56 C58X 77.9(5) . . . . ?
C52 C53 C56 C58X -101.6(5) . . . . ?
C54 C55 C60 C62 86.8(3) . . . . ?
C50 C55 C60 C62 -91.2(3) . . . . ?
Ti2 O6 C61 C62 -82.0(3) . . . . ?
Ti2 O6 C61 C66 95.5(3) . . . . ?
O6 C61 C62 C63 179.0(2) . . . . ?
C66 C61 C62 C63 1.7(4) . . . . ?
O6 C61 C62 C60 -0.4(3) . . . . ?
C66 C61 C62 C60 -177.7(2) . . . . ?
C55 C60 C62 C63 -88.8(3) . . . . ?
C55 C60 C62 C61 90.7(3) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C60 C62 C63 C64 179.9(3) . . . . ?
C62 C63 C64 C65 -1.4(4) . . . . ?
C62 C63 C64 C67 175.6(3) . . . . ?
C63 C64 C65 C66 0.3(4) . . . . ?
C67 C64 C65 C66 -176.8(3) . . . . ?
C64 C65 C66 C61 1.7(4) . . . . ?
C64 C65 C66 C71 -175.1(3) . . . . ?
O6 C61 C66 C65 179.8(2) . . . . ?
C62 C61 C66 C65 -2.7(4) . . . . ?
O6 C61 C66 C71 -3.3(3) . . . . ?
C62 C61 C66 C71 174.1(2) . . . . ?
C63 C64 C67 C68 13.6(6) . . . . ?
C65 C64 C67 C68 -169.5(5) . . . . ?
C63 C64 C67 C70 136.9(4) . . . . ?
C65 C64 C67 C70 -46.1(5) . . . . ?
C63 C64 C67 C69 -105.9(4) . . . . ?
C65 C64 C67 C69 71.0(5) . . . . ?
C65 C66 C71 C73 89.7(3) . . . . ?
C61 C66 C71 C73 -87.1(3) . . . . ?
Ti3 O7 C72 C73 99.9(3) . . . . ?
Ti2 O7 C72 C73 -83.2(2) . . . . ?
Ti3 O7 C72 C77 -85.5(3) . . . . ?
Ti2 O7 C72 C77 91.4(2) . . . . ?
O7 C72 C73 C74 176.8(2) . . . . ?
C77 C72 C73 C74 2.3(4) . . . . ?
O7 C72 C73 C71 0.1(4) . . . . ?
C77 C72 C73 C71 -174.4(2) . . . . ?
C66 C71 C73 C72 95.3(3) . . . . ?
C66 C71 C73 C74 -81.4(3) . . . . ?
C72 C73 C74 C75 -0.6(4) . . . . ?
C71 C73 C74 C75 176.2(3) . . . . ?
C73 C74 C75 C76 -0.3(5) . . . . ?
C73 C74 C75 C78 179.6(3) . . . . ?
C74 C75 C76 C77 -0.3(5) . . . . ?
C78 C75 C76 C77 179.7(3) . . . . ?
C75 C76 C77 C72 1.9(4) . . . . ?
C75 C76 C77 C82 -174.7(3) . . . . ?
O7 C72 C77 C76 -177.4(2) . . . . ?
C73 C72 C77 C76 -2.9(4) . . . . ?
O7 C72 C77 C82 -1.0(3) . . . . ?
C73 C72 C77 C82 173.6(2) . . . . ?
C74 C75 C78 C80 119.1(4) . . . . ?
C76 C75 C78 C80 -60.9(5) . . . . ?
C74 C75 C78 C79 -3.5(6) . . . . ?
C76 C75 C78 C79 176.5(4) . . . . ?
C74 C75 C78 C81 -122.2(4) . . . . ?
C76 C75 C78 C81 57.8(5) . . . . ?
C76 C77 C82 C84 84.3(3) . . . . ?
C72 C77 C82 C84 -92.2(3) . . . . ?
Ti3 O8 C83 C84 93.0(3) 2_566 . . . ?
Ti2 O8 C83 C84 -91.1(2) . . . . ?
Ti3 O8 C83 C88 -92.3(3) 2_566 . . . ?
Ti2 O8 C83 C88 83.6(2) . . . . ?
O8 C83 C84 C85 177.5(2) . . . . ?
C88 C83 C84 C85 2.9(4) . . . . ?
O8 C83 C84 C82 0.6(3) . . . . ?
C88 C83 C84 C82 -174.0(2) . . . . ?
C77 C82 C84 C85 -85.4(3) . . . . ?
C77 C82 C84 C83 91.4(3) . . . . ?
C83 C84 C85 C86 0.2(4) . . . . ?
C82 C84 C85 C86 177.1(2) . . . . ?
C84 C85 C86 C87 -2.3(4) . . . . ?
C84 C85 C86 C89 -179.5(3) . . . . ?
C85 C86 C87 C88 1.5(4) . . . . ?
C89 C86 C87 C88 178.7(3) . . . . ?
C86 C87 C88 C83 1.3(4) . . . . ?
C86 C87 C88 C93 -175.4(3) . . . . ?
O8 C83 C88 C87 -178.2(2) . . . . ?
C84 C83 C88 C87 -3.6(4) . . . . ?
O8 C83 C88 C93 -1.5(3) . . . . ?
C84 C83 C88 C93 173.1(2) . . . . ?
C85 C86 C89 C91X 139.0(12) . . . . ?
C87 C86 C89 C91X -38.1(13) . . . . ?
C85 C86 C89 C92 -152.3(8) . . . . ?
C87 C86 C89 C92 30.6(9) . . . . ?
C85 C86 C89 C90X -9.2(14) . . . . ?
C87 C86 C89 C90X 173.7(14) . . . . ?
C85 C86 C89 C90 -21.7(9) . . . . ?
C87 C86 C89 C90 161.3(8) . . . . ?
C85 C86 C89 C91 89.1(6) . . . . ?
C87 C86 C89 C91 -88.0(6) . . . . ?
C85 C86 C89 C92X -113.2(7) . . . . ?
C87 C86 C89 C92X 69.7(7) . . . . ?
C52 C51 C93 C88 -86.9(3) . . . . ?
C50 C51 C93 C88 89.8(3) . . . . ?
C87 C88 C93 C51 83.1(3) . . . . ?
C83 C88 C93 C51 -93.5(3) . . . . ?
Ti3 O9 C94 C95 -140.6(5) . . . . ?
O9 C94 C95 C96 -60.8(8) . . . . ?
C94 C95 C96 C97 -163.0(8) . . . . ?
C95 C96 C97 Cl3 59.5(14) . . . . ?

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 H45A Cl1 0.99 2.86 3.405(3) 115.5 . yes
C49 H49B Cl2 0.98 2.61 3.479(3) 148.2 2_566 yes
C95 H95B Cl3 0.99 2.78 3.265(6) 110.9 . yes
C97 H97A N9 0.99 2.45 3.215(17) 133.7 . yes
C99 H99A N7 0.98 2.62 3.156(12) 114.6 2_666 yes
C103 H10G N4 0.98 2.67 3.477(9) 139.7 2_755 yes
C103 H10H N5 0.98 2.37 3.283(9) 154.0 2_655 yes
C109 H10P Cl3 0.98 2.65 3.374(14) 130.9 . yes
C109 H10Q N6 0.98 2.44 3.312(12) 148.7 2_665 yes
C111 H11E N7 0.98 2.03 2.83(4) 138.1 1_545 yes

_refine_diff_density_max         2.770
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.112


#===END


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1954690'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H147 Cl O9 Ti2, 8.5(C2 H3 N)'
_chemical_formula_sum            'C125 H172.50 Cl N8.50 O9 Ti2'
_chemical_formula_weight         2069.45

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'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4371(7)
_cell_length_b                   17.7765(4)
_cell_length_c                   21.1345(4)
_cell_angle_alpha                100.630(2)
_cell_angle_beta                 93.526(3)
_cell_angle_gamma                104.426(3)
_cell_volume                     6195.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15469
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      66.34

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             2230
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.730
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_collimation    0.3
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            103194
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             21695
_reflns_number_gt                13736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1759P)²+2.1383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21695
_refine_ls_number_parameters     1474
_refine_ls_number_restraints     1059
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.2928
_refine_ls_wR_factor_gt          0.2587
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58824(5) 0.83690(5) 0.26416(4) 0.0410(2) Uani 1 1 d . . . . .
Ti2 Ti 0.42817(5) 0.66874(5) 0.25202(4) 0.0409(2) Uani 1 1 d . . . . .
Cl1 Cl 0.44316(7) 0.80134(7) 0.22096(5) 0.0477(3) Uani 1 1 d . . . . .
O1 O 0.61911(17) 0.78764(17) 0.15887(13) 0.0407(7) Uani 1 1 d . . . . .
O2 O 0.59725(18) 0.92405(18) 0.22884(14) 0.0431(7) Uani 1 1 d . . . . .
O3 O 0.58122(18) 0.89242(19) 0.34590(14) 0.0450(7) Uani 1 1 d . . . . .
O4 O 0.69002(18) 0.8365(2) 0.28174(14) 0.0476(7) Uani 1 1 d . . . . .
O5 O 0.38839(18) 0.72331(17) 0.35291(14) 0.0433(7) Uani 1 1 d . . . . .
O6 O 0.42921(19) 0.59304(18) 0.29694(14) 0.0465(7) Uani 1 1 d . . . . .
O7 O 0.44340(18) 0.61030(18) 0.17378(14) 0.0436(7) Uani 1 1 d . . . . .
O8 O 0.32173(18) 0.65201(18) 0.22715(14) 0.0445(7) Uani 1 1 d . . . . .
O9 O 0.54263(19) 0.72742(19) 0.27889(15) 0.0459(7) Uani 1 1 d D . . . .
H9 H 0.574(3) 0.707(3) 0.298(2) 0.055 Uiso 1 1 d D U . . .
C9 C 0.8694(4) 1.0930(4) 0.1009(3) 0.0788(18) Uani 1 1 d . . . . .
H9A H 0.816690 1.099932 0.089134 0.118 Uiso 1 1 calc R U . . .
H9B H 0.909988 1.130205 0.083546 0.118 Uiso 1 1 calc R U . . .
H9C H 0.880415 1.103525 0.148187 0.118 Uiso 1 1 calc R U . . .
C1 C 0.6826(3) 0.8418(3) 0.1386(2) 0.0429(10) Uani 1 1 d . . . . .
C2 C 0.7602(3) 0.8391(3) 0.1529(2) 0.0452(11) Uani 1 1 d . . . . .
C3 C 0.8206(3) 0.8941(3) 0.1316(2) 0.0515(12) Uani 1 1 d . . . . .
H3 H 0.874367 0.893204 0.140828 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8054(3) 0.9494(3) 0.0980(2) 0.0518(12) Uani 1 1 d . . . . .
C5 C 0.7268(3) 0.9515(3) 0.0873(2) 0.0494(11) Uani 1 1 d . . . . .
H5 H 0.714987 0.990451 0.065858 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6644(3) 0.8982(3) 0.1072(2) 0.0432(10) Uani 1 1 d . . . . .
C7 C 0.8711(3) 1.0077(4) 0.0725(3) 0.0646(14) Uani 1 1 d . . . . .
C8 C 0.9539(4) 0.9994(4) 0.0916(4) 0.0821(18) Uani 1 1 d . . . . .
H8A H 0.964788 1.011068 0.138953 0.123 Uiso 1 1 calc R U . . .
H8B H 0.993844 1.036662 0.073812 0.123 Uiso 1 1 calc R U . . .
H8C H 0.956269 0.944992 0.074377 0.123 Uiso 1 1 calc R U . . .
C10 C 0.8550(4) 0.9922(4) -0.0013(3) 0.0782(18) Uani 1 1 d . . . . .
H10A H 0.854389 0.937208 -0.019661 0.117 Uiso 1 1 calc R U . . .
H10B H 0.897068 1.028420 -0.018184 0.117 Uiso 1 1 calc R U . . .
H10C H 0.803309 1.001038 -0.013474 0.117 Uiso 1 1 calc R U . . .
C11 C 0.5798(3) 0.9052(3) 0.0944(2) 0.0451(10) Uani 1 1 d . . . . .
H11A H 0.571630 0.912034 0.049261 0.054 Uiso 1 1 calc R U . . .
H11B H 0.542246 0.854584 0.097752 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5638(3) 0.9757(3) 0.2051(2) 0.0434(10) Uani 1 1 d . . . . .
C13 C 0.5582(3) 0.9724(3) 0.1390(2) 0.0469(11) Uani 1 1 d . . . . .
C14 C 0.5249(3) 1.0261(3) 0.1147(2) 0.0555(12) Uani 1 1 d . . . . .
H14 H 0.521256 1.024186 0.069352 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4967(4) 1.0825(3) 0.1544(3) 0.0639(14) Uani 1 1 d . . . . .
C16 C 0.5004(3) 1.0815(3) 0.2199(3) 0.0596(13) Uani 1 1 d . . . . .
H16 H 0.480189 1.118429 0.247788 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5325(3) 1.0284(3) 0.2463(2) 0.0503(11) Uani 1 1 d . . . . .
C18 C 0.4577(4) 1.1380(4) 0.1234(3) 0.0784(18) Uani 1 1 d . . . . .
C19 C 0.4398(6) 1.2022(5) 0.1738(4) 0.114(3) Uani 1 1 d . . . . .
H19A H 0.489162 1.233081 0.201020 0.171 Uiso 1 1 calc R U . . .
H19B H 0.401413 1.177549 0.200847 0.171 Uiso 1 1 calc R U . . .
H19C H 0.417338 1.237299 0.152054 0.171 Uiso 1 1 calc R U . . .
C20 C 0.5128(5) 1.1778(4) 0.0798(3) 0.091(2) Uani 1 1 d . . . . .
H20A H 0.488007 1.213179 0.060345 0.136 Uiso 1 1 calc R U . . .
H20B H 0.522794 1.137297 0.045478 0.136 Uiso 1 1 calc R U . . .
H20C H 0.563354 1.208724 0.105297 0.136 Uiso 1 1 calc R U . . .
C21 C 0.3806(4) 1.0890(4) 0.0810(3) 0.0814(19) Uani 1 1 d . . . . .
H21A H 0.342081 1.065077 0.108246 0.122 Uiso 1 1 calc R U . . .
H21B H 0.392274 1.046951 0.049058 0.122 Uiso 1 1 calc R U . . .
H21C H 0.358234 1.123507 0.058425 0.122 Uiso 1 1 calc R U . . .
C22 C 0.5291(3) 1.0239(3) 0.3173(2) 0.0507(11) Uani 1 1 d . . . . .
H22A H 0.505159 1.065842 0.338145 0.061 Uiso 1 1 calc R U . . .
H22B H 0.492768 0.972133 0.319506 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6304(3) 0.9670(3) 0.3685(2) 0.0472(11) Uani 1 1 d . . . . .
C24 C 0.6071(3) 1.0328(3) 0.3561(2) 0.0470(11) Uani 1 1 d . . . . .
C25 C 0.6579(3) 1.1080(3) 0.3805(2) 0.0571(13) Uani 1 1 d . . . . .
H25 H 0.641643 1.152839 0.372492 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7312(3) 1.1205(3) 0.4161(2) 0.0580(13) Uani 1 1 d . . . . .
C27 C 0.7527(3) 1.0525(3) 0.4258(2) 0.0564(13) Uani 1 1 d . . . . .
H27 H 0.802926 1.059073 0.449357 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7048(3) 0.9760(3) 0.4031(2) 0.0487(11) Uani 1 1 d . . . . .
C29 C 0.7854(4) 1.2032(4) 0.4435(3) 0.0725(16) Uani 1 1 d . . . . .
C30 C 0.8646(5) 1.2111(5) 0.4157(4) 0.104(3) Uani 1 1 d . . . . .
H30A H 0.883191 1.163849 0.417806 0.156 Uiso 1 1 calc R U . . .
H30B H 0.903955 1.258293 0.440902 0.156 Uiso 1 1 calc R U . . .
H30C H 0.857896 1.216351 0.370484 0.156 Uiso 1 1 calc R U . . .
C31 C 0.7994(5) 1.2132(5) 0.5168(3) 0.107(3) Uani 1 1 d . . . . .
H31A H 0.748853 1.210690 0.535195 0.160 Uiso 1 1 calc R U . . .
H31B H 0.837245 1.264723 0.535154 0.160 Uiso 1 1 calc R U . . .
H31C H 0.821296 1.170644 0.527170 0.160 Uiso 1 1 calc R U . . .
C32 C 0.7489(6) 1.2691(5) 0.4296(6) 0.141(4) Uani 1 1 d . . . . .
H32A H 0.738285 1.263554 0.382673 0.211 Uiso 1 1 calc R U . . .
H32B H 0.786143 1.320885 0.448091 0.211 Uiso 1 1 calc R U . . .
H32C H 0.698873 1.265055 0.449151 0.211 Uiso 1 1 calc R U . . .
C33 C 0.7329(3) 0.9054(3) 0.4149(2) 0.0539(12) Uani 1 1 d . . . . .
H33A H 0.686091 0.858969 0.409876 0.065 Uiso 1 1 calc R U . . .
H33B H 0.758188 0.916986 0.460112 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7661(3) 0.8489(3) 0.3043(2) 0.0474(11) Uani 1 1 d . . . . .
C35 C 0.7918(3) 0.8843(3) 0.3694(2) 0.0496(11) Uani 1 1 d . . . . .
C36 C 0.8716(3) 0.8963(3) 0.3905(3) 0.0625(14) Uani 1 1 d . . . . .
H36 H 0.890425 0.921624 0.434281 0.075 Uiso 1 1 calc R U . . .
C37 C 0.9256(3) 0.8729(4) 0.3499(3) 0.0660(15) Uani 1 1 d D . . . .
C38 C 0.8960(3) 0.8370(3) 0.2858(3) 0.0599(13) Uani 1 1 d . . . . .
H38 H 0.931415 0.820207 0.257370 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8181(3) 0.8250(3) 0.2617(2) 0.0498(11) Uani 1 1 d . . . . .
C40 C 1.0112(5) 0.8858(7) 0.3811(5) 0.084(2) Uani 0.754(11) 1 d D U P A 1
C41 C 1.0483(6) 0.9731(6) 0.4039(6) 0.100(3) Uani 0.754(11) 1 d D U P A 1
H41A H 1.016390 0.995350 0.435099 0.130 Uiso 0.754(11) 1 calc R U P A 1
H41B H 1.102490 0.981817 0.424716 0.130 Uiso 0.754(11) 1 calc R U P A 1
H41C H 1.050367 0.999124 0.366787 0.130 Uiso 0.754(11) 1 calc R U P A 1
C42 C 1.0100(6) 0.8433(8) 0.4399(5) 0.105(3) Uani 0.754(11) 1 d D U P A 1
H42A H 0.978188 0.864589 0.471737 0.136 Uiso 0.754(11) 1 calc R U P A 1
H42B H 0.986442 0.786174 0.424614 0.136 Uiso 0.754(11) 1 calc R U P A 1
H42C H 1.064595 0.852729 0.460000 0.136 Uiso 0.754(11) 1 calc R U P A 1
C43 C 1.0601(6) 0.8520(7) 0.3336(5) 0.085(3) Uani 0.754(11) 1 d D U P A 1
H43A H 1.035926 0.794925 0.318560 0.110 Uiso 0.754(11) 1 calc R U P A 1
H43B H 1.062115 0.878192 0.296494 0.110 Uiso 0.754(11) 1 calc R U P A 1
H43C H 1.114238 0.860885 0.354424 0.110 Uiso 0.754(11) 1 calc R U P A 1
C40X C 1.0178(10) 0.8921(17) 0.3617(12) 0.086(6) Uani 0.246(11) 1 d D U P A 2
C41X C 1.0657(16) 0.943(2) 0.3214(13) 0.107(7) Uani 0.246(11) 1 d D U P A 2
H41D H 1.050799 0.993554 0.326157 0.139 Uiso 0.246(11) 1 calc R U P A 2
H41E H 1.122529 0.953992 0.335868 0.139 Uiso 0.246(11) 1 calc R U P A 2
H41F H 1.054946 0.915906 0.275779 0.139 Uiso 0.246(11) 1 calc R U P A 2
C42X C 1.0423(17) 0.9324(19) 0.4346(11) 0.082(6) Uani 0.246(11) 1 d D U P A 2
H42D H 1.011375 0.899400 0.461453 0.107 Uiso 0.246(11) 1 calc R U P A 2
H42E H 1.099254 0.938503 0.445635 0.107 Uiso 0.246(11) 1 calc R U P A 2
H42F H 1.031718 0.984794 0.442605 0.107 Uiso 0.246(11) 1 calc R U P A 2
C43X C 1.0422(19) 0.8153(17) 0.3532(15) 0.092(7) Uani 0.246(11) 1 d D U P A 2
H43D H 1.011600 0.780797 0.379141 0.119 Uiso 0.246(11) 1 calc R U P A 2
H43E H 1.031624 0.788683 0.307378 0.119 Uiso 0.246(11) 1 calc R U P A 2
H43F H 1.099208 0.826769 0.367466 0.119 Uiso 0.246(11) 1 calc R U P A 2
C44 C 0.7828(3) 0.7837(3) 0.1926(2) 0.0488(11) Uani 1 1 d . . . . .
H44A H 0.822094 0.759244 0.171031 0.059 Uiso 1 1 calc R U . . .
H44B H 0.734851 0.740565 0.193956 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5955(3) 0.7081(3) 0.1179(2) 0.0431(10) Uani 1 1 d . U . . .
H45A H 0.569019 0.669729 0.143504 0.052 Uiso 1 1 calc R U . . .
H45B H 0.643679 0.693019 0.103853 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5398(3) 0.7031(3) 0.0591(2) 0.0474(10) Uani 1 1 d . U . . .
H46A H 0.567706 0.739017 0.032266 0.057 Uiso 1 1 calc R U . . .
H46B H 0.493558 0.721957 0.073316 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5093(3) 0.6191(3) 0.0173(2) 0.0481(11) Uani 1 1 d . U . . .
H47A H 0.555161 0.600522 0.001855 0.058 Uiso 1 1 calc R U . . .
H47B H 0.482088 0.582699 0.044076 0.058 Uiso 1 1 calc R U . . .
C48 C 0.4517(3) 0.6164(3) -0.0408(2) 0.0518(11) Uani 1 1 d . U . . .
H48A H 0.413718 0.647121 -0.025891 0.062 Uiso 1 1 calc R U . . .
H48B H 0.482374 0.643061 -0.072019 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4050(3) 0.5345(3) -0.0755(2) 0.0536(11) Uani 1 1 d . U . . .
H49A H 0.379726 0.504899 -0.043584 0.064 Uiso 1 1 calc R U . . .
H49B H 0.442062 0.505931 -0.096094 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3410(4) 0.5357(4) -0.1271(3) 0.0678(14) Uani 1 1 d . U . . .
H50A H 0.305362 0.565932 -0.106398 0.081 Uiso 1 1 calc R U . . .
H50B H 0.366918 0.564606 -0.159213 0.081 Uiso 1 1 calc R U . . .
C51 C 0.2914(4) 0.4565(4) -0.1621(3) 0.089(2) Uani 1 1 d . U . . .
H51A H 0.270079 0.424799 -0.130121 0.107 Uiso 1 1 calc R U . . .
H51B H 0.325501 0.428408 -0.187665 0.107 Uiso 1 1 calc R U . . .
C52 C 0.2217(6) 0.4616(6) -0.2078(5) 0.133(4) Uani 1 1 d . U . . .
H52A H 0.192329 0.495726 -0.182746 0.159 Uiso 1 1 calc R U . . .
H52B H 0.244162 0.488754 -0.242053 0.159 Uiso 1 1 calc R U . . .
C53 C 0.1644(7) 0.3873(6) -0.2392(7) 0.164(5) Uani 1 1 d . U . . .
H53A H 0.143805 0.358389 -0.205409 0.196 Uiso 1 1 calc R U . . .
H53B H 0.192652 0.354325 -0.266874 0.196 Uiso 1 1 calc R U . . .
C54 C 0.0953(7) 0.3960(7) -0.2800(8) 0.207(7) Uani 1 1 d . U . . .
H54A H 0.065844 0.427331 -0.252952 0.310 Uiso 1 1 calc R U . . .
H54B H 0.059990 0.343412 -0.299061 0.310 Uiso 1 1 calc R U . . .
H54C H 0.114731 0.423091 -0.314578 0.310 Uiso 1 1 calc R U . . .
C55 C 0.3152(3) 0.6743(3) 0.3660(2) 0.0465(11) Uani 1 1 d . . . . .
C56 C 0.2443(3) 0.6854(3) 0.3397(2) 0.0489(11) Uani 1 1 d . . . . .
C57 C 0.1739(3) 0.6343(3) 0.3500(3) 0.0579(13) Uani 1 1 d . . . . .
H57 H 0.124809 0.640516 0.332621 0.070 Uiso 1 1 calc R U . . .
C58 C 0.1718(3) 0.5751(3) 0.3840(3) 0.0596(14) Uani 1 1 d . . . . .
C59 C 0.2434(3) 0.5656(3) 0.4085(2) 0.0574(13) Uani 1 1 d . . . . .
H59 H 0.243059 0.524987 0.432128 0.069 Uiso 1 1 calc R U . . .
C60 C 0.3170(3) 0.6152(3) 0.3990(2) 0.0488(11) Uani 1 1 d . . . . .
C61 C 0.0908(4) 0.5204(4) 0.3946(3) 0.0729(17) Uani 1 1 d . . . . .
C62 C 0.0433(4) 0.4778(4) 0.3272(3) 0.087(2) Uani 1 1 d . . . . .
H62A H 0.073552 0.444890 0.302894 0.130 Uiso 1 1 calc R U . . .
H62B H 0.034898 0.517648 0.302946 0.130 Uiso 1 1 calc R U . . .
H62C H -0.008389 0.444228 0.333270 0.130 Uiso 1 1 calc R U . . .
C63 C 0.0427(4) 0.5724(5) 0.4314(4) 0.099(2) Uani 1 1 d . . . . .
H63A H -0.009966 0.539290 0.435725 0.148 Uiso 1 1 calc R U . . .
H63B H 0.036631 0.613179 0.407423 0.148 Uiso 1 1 calc R U . . .
H63C H 0.070945 0.597999 0.474554 0.148 Uiso 1 1 calc R U . . .
C64 C 0.1006(4) 0.4569(4) 0.4304(4) 0.092(2) Uani 1 1 d . . . . .
H64A H 0.132322 0.481689 0.472379 0.138 Uiso 1 1 calc R U . . .
H64B H 0.127827 0.421807 0.404836 0.138 Uiso 1 1 calc R U . . .
H64C H 0.048063 0.425788 0.437373 0.138 Uiso 1 1 calc R U . . .
C65 C 0.3927(3) 0.5971(3) 0.4226(2) 0.0527(12) Uani 1 1 d . . . . .
H65A H 0.438469 0.643067 0.422484 0.063 Uiso 1 1 calc R U . . .
H65B H 0.390069 0.589986 0.467826 0.063 Uiso 1 1 calc R U . . .
C66 C 0.4266(3) 0.5262(3) 0.3185(2) 0.0450(10) Uani 1 1 d . . . . .
C67 C 0.4072(3) 0.5237(3) 0.3819(2) 0.0532(12) Uani 1 1 d . . . . .
C68 C 0.4038(3) 0.4549(3) 0.4040(2) 0.0568(13) Uani 1 1 d . . . . .
H68 H 0.391195 0.453146 0.446912 0.068 Uiso 1 1 calc R U . . .
C69 C 0.4181(3) 0.3876(3) 0.3661(3) 0.0604(13) Uani 1 1 d . . . . .
C70 C 0.4370(3) 0.3936(3) 0.3029(2) 0.0540(12) Uani 1 1 d . . . . .
H70 H 0.446175 0.348656 0.275587 0.065 Uiso 1 1 calc R U . . .
C71 C 0.4426(3) 0.4621(3) 0.2789(2) 0.0476(11) Uani 1 1 d . . . . .
C72 C 0.4145(4) 0.3116(4) 0.3903(3) 0.0704(16) Uani 1 1 d . . . . .
C73 C 0.3974(5) 0.3187(4) 0.4608(3) 0.085(2) Uani 1 1 d . . . . .
H73A H 0.439761 0.360978 0.488446 0.128 Uiso 1 1 calc R U . . .
H73B H 0.395269 0.268238 0.474091 0.128 Uiso 1 1 calc R U . . .
H73C H 0.346134 0.331282 0.465242 0.128 Uiso 1 1 calc R U . . .
C74 C 0.3480(4) 0.2454(4) 0.3486(3) 0.0815(18) Uani 1 1 d . . . . .
H74A H 0.297304 0.259586 0.351779 0.122 Uiso 1 1 calc R U . . .
H74B H 0.344368 0.195964 0.363864 0.122 Uiso 1 1 calc R U . . .
H74C H 0.359438 0.238192 0.303423 0.122 Uiso 1 1 calc R U . . .
C75 C 0.4943(5) 0.2900(4) 0.3853(4) 0.0848(19) Uani 1 1 d . . . . .
H75A H 0.505746 0.283172 0.340076 0.127 Uiso 1 1 calc R U . . .
H75B H 0.490992 0.240481 0.400293 0.127 Uiso 1 1 calc R U . . .
H75C H 0.536897 0.332712 0.412243 0.127 Uiso 1 1 calc R U . . .
C76 C 0.4681(3) 0.4695(3) 0.2124(2) 0.0467(11) Uani 1 1 d . . . . .
H76A H 0.510533 0.519518 0.216844 0.056 Uiso 1 1 calc R U . . .
H76B H 0.491318 0.425096 0.196174 0.056 Uiso 1 1 calc R U . . .
C77 C 0.3901(3) 0.5393(3) 0.1464(2) 0.0456(11) Uani 1 1 d . . . . .
C78 C 0.4018(3) 0.4689(3) 0.1625(2) 0.0445(10) Uani 1 1 d . . . . .
C79 C 0.3488(3) 0.3972(3) 0.1316(2) 0.0525(12) Uani 1 1 d . . . . .
H79 H 0.356426 0.349360 0.141390 0.063 Uiso 1 1 calc R U . . .
C80 C 0.2847(3) 0.3929(3) 0.0866(2) 0.0530(12) Uani 1 1 d . . . . .
C81 C 0.2736(3) 0.4642(3) 0.0751(2) 0.0509(12) Uani 1 1 d . . . . .
H81 H 0.229288 0.462746 0.045927 0.061 Uiso 1 1 calc R U . . .
C82 C 0.3244(3) 0.5369(3) 0.1042(2) 0.0471(11) Uani 1 1 d . . . . .
C83 C 0.2283(3) 0.3115(4) 0.0540(3) 0.0665(14) Uani 1 1 d D U . . .
C84 C 0.1482(7) 0.3022(9) 0.0821(7) 0.074(4) Uani 0.53(2) 1 d D U P B 1
H84A H 0.130796 0.350711 0.083117 0.111 Uiso 0.53(2) 1 calc R U P B 1
H84B H 0.108374 0.257046 0.054937 0.111 Uiso 0.53(2) 1 calc R U P B 1
H84C H 0.154376 0.292966 0.126203 0.111 Uiso 0.53(2) 1 calc R U P B 1
C85 C 0.2603(12) 0.2415(11) 0.0502(12) 0.096(6) Uani 0.53(2) 1 d D U P B 1
H85A H 0.311279 0.251746 0.031905 0.144 Uiso 0.53(2) 1 calc R U P B 1
H85B H 0.268451 0.231153 0.093759 0.144 Uiso 0.53(2) 1 calc R U P B 1
H85C H 0.222449 0.195233 0.022494 0.144 Uiso 0.53(2) 1 calc R U P B 1
C86 C 0.2067(9) 0.3153(10) -0.0198(5) 0.073(4) Uani 0.53(2) 1 d D U P B 1
H86A H 0.184870 0.360812 -0.021240 0.109 Uiso 0.53(2) 1 calc R U P B 1
H86B H 0.254925 0.321199 -0.041998 0.109 Uiso 0.53(2) 1 calc R U P B 1
H86C H 0.167067 0.266291 -0.041456 0.109 Uiso 0.53(2) 1 calc R U P B 1
C84X C 0.1870(14) 0.2740(11) 0.1083(8) 0.110(7) Uani 0.47(2) 1 d D U P B 2
H84D H 0.227570 0.273706 0.142403 0.164 Uiso 0.47(2) 1 calc R U P B 2
H84E H 0.151596 0.305160 0.126712 0.164 Uiso 0.47(2) 1 calc R U P B 2
H84F H 0.155795 0.219363 0.089930 0.164 Uiso 0.47(2) 1 calc R U P B 2
C85X C 0.2807(11) 0.2572(9) 0.0310(9) 0.056(4) Uani 0.47(2) 1 d D U P B 2
H85D H 0.317434 0.256108 0.067551 0.084 Uiso 0.47(2) 1 calc R U P B 2
H85E H 0.247026 0.203416 0.013191 0.084 Uiso 0.47(2) 1 calc R U P B 2
H85F H 0.311195 0.277169 -0.002687 0.084 Uiso 0.47(2) 1 calc R U P B 2
C86X C 0.1721(13) 0.3147(12) 0.0002(10) 0.100(6) Uani 0.47(2) 1 d D U P B 2
H86D H 0.139219 0.349916 0.016187 0.150 Uiso 0.47(2) 1 calc R U P B 2
H86E H 0.201973 0.335011 -0.033667 0.150 Uiso 0.47(2) 1 calc R U P B 2
H86F H 0.137804 0.261258 -0.017789 0.150 Uiso 0.47(2) 1 calc R U P B 2
C87 C 0.3104(3) 0.6132(3) 0.0880(2) 0.0524(12) Uani 1 1 d . . . . .
H87A H 0.362578 0.653389 0.094579 0.063 Uiso 1 1 calc R U . . .
H87B H 0.290892 0.602053 0.041344 0.063 Uiso 1 1 calc R U . . .
C88 C 0.2642(3) 0.6716(3) 0.1939(2) 0.0482(11) Uani 1 1 d . . . . .
C89 C 0.2527(3) 0.6499(3) 0.1258(2) 0.0561(13) Uani 1 1 d . . . . .
C90 C 0.1915(3) 0.6724(4) 0.0946(3) 0.0676(15) Uani 1 1 d . . . . .
H90 H 0.181908 0.658068 0.048645 0.081 Uiso 1 1 calc R U . . .
C91 C 0.1440(4) 0.7149(5) 0.1281(3) 0.0807(19) Uani 1 1 d . . . . .
C92 C 0.1599(4) 0.7370(4) 0.1942(3) 0.0711(16) Uani 1 1 d . . . . .
H92 H 0.128920 0.767277 0.217441 0.085 Uiso 1 1 calc R U . . .
C93 C 0.2198(3) 0.7168(3) 0.2284(3) 0.0567(12) Uani 1 1 d . . . . .
C94 C 0.0775(4) 0.7416(6) 0.0926(4) 0.108(2) Uani 1 1 d D U . . .
C95 C 0.0042(7) 0.7244(9) 0.1244(7) 0.094(4) Uani 0.701(13) 1 d D U P C 1
H95A H 0.017451 0.741259 0.171478 0.141 Uiso 0.701(13) 1 calc R U P C 1
H95B H -0.032197 0.753356 0.109639 0.141 Uiso 0.701(13) 1 calc R U P C 1
H95C H -0.021640 0.667307 0.113242 0.141 Uiso 0.701(13) 1 calc R U P C 1
C96 C 0.1061(7) 0.8450(8) 0.1111(7) 0.118(4) Uani 0.701(13) 1 d D U P C 1
H96A H 0.111795 0.863677 0.158192 0.177 Uiso 0.701(13) 1 calc R U P C 1
H96B H 0.157189 0.864184 0.094662 0.177 Uiso 0.701(13) 1 calc R U P C 1
H96C H 0.065508 0.865167 0.090849 0.177 Uiso 0.701(13) 1 calc R U P C 1
C97 C 0.0713(9) 0.7215(9) 0.0237(5) 0.107(4) Uani 0.701(13) 1 d D U P C 1
H97A H 0.124401 0.736196 0.009446 0.160 Uiso 0.701(13) 1 calc R U P C 1
H97B H 0.047816 0.664259 0.008940 0.160 Uiso 0.701(13) 1 calc R U P C 1
H97C H 0.037260 0.750308 0.005337 0.160 Uiso 0.701(13) 1 calc R U P C 1
C95X C 0.0209(19) 0.767(2) 0.1332(18) 0.118(10) Uani 0.299(13) 1 d D U P C 2
H95D H 0.009604 0.734342 0.165498 0.176 Uiso 0.299(13) 1 calc R U P C 2
H95E H 0.043523 0.823023 0.155162 0.176 Uiso 0.299(13) 1 calc R U P C 2
H95F H -0.028546 0.762594 0.106207 0.176 Uiso 0.299(13) 1 calc R U P C 2
C96X C 0.0184(14) 0.6455(15) 0.0515(15) 0.132(9) Uani 0.299(13) 1 d D U P C 2
H96D H -0.003635 0.614887 0.083371 0.197 Uiso 0.299(13) 1 calc R U P C 2
H96E H -0.025279 0.651300 0.022922 0.197 Uiso 0.299(13) 1 calc R U P C 2
H96F H 0.051653 0.617733 0.025690 0.197 Uiso 0.299(13) 1 calc R U P C 2
C97X C 0.105(2) 0.779(2) 0.0412(15) 0.153(11) Uani 0.299(13) 1 d D U P C 2
H97D H 0.142843 0.752713 0.019890 0.230 Uiso 0.299(13) 1 calc R U P C 2
H97E H 0.059913 0.774568 0.009676 0.230 Uiso 0.299(13) 1 calc R U P C 2
H97F H 0.131983 0.834998 0.058631 0.230 Uiso 0.299(13) 1 calc R U P C 2
C98 C 0.2426(3) 0.7479(3) 0.3003(3) 0.0586(13) Uani 1 1 d . . . . .
H98A H 0.204423 0.777513 0.317016 0.070 Uiso 1 1 calc R U . . .
H98B H 0.296006 0.785957 0.307149 0.070 Uiso 1 1 calc R U . . .
C99 C 0.4150(3) 0.8030(3) 0.3942(2) 0.0458(10) Uani 1 1 d . U . . .
H99A H 0.368429 0.817900 0.412118 0.069 Uiso 1 1 calc R U . . .
H99B H 0.437943 0.841572 0.367645 0.069 Uiso 1 1 calc R U . . .
C100 C 0.4762(3) 0.8078(3) 0.4492(2) 0.0499(11) Uani 1 1 d . U . . .
H10D H 0.520165 0.787241 0.431770 0.075 Uiso 1 1 calc R U . . .
H10E H 0.451550 0.773817 0.478729 0.075 Uiso 1 1 calc R U . . .
C101 C 0.5101(3) 0.8932(3) 0.4874(2) 0.0493(11) Uani 1 1 d . U . . .
H10F H 0.524484 0.928454 0.456405 0.074 Uiso 1 1 calc R U . . .
H10G H 0.468014 0.909596 0.511403 0.074 Uiso 1 1 calc R U . . .
C102 C 0.5832(3) 0.9049(3) 0.5354(2) 0.0534(11) Uani 1 1 d . U . . .
H10H H 0.621116 0.878901 0.513368 0.080 Uiso 1 1 calc R U . . .
H10I H 0.566516 0.878315 0.571419 0.080 Uiso 1 1 calc R U . . .
C103 C 0.6259(3) 0.9919(3) 0.5634(3) 0.0604(13) Uani 1 1 d . U . . .
H10J H 0.640475 1.018736 0.527102 0.091 Uiso 1 1 calc R U . . .
H10K H 0.588112 1.017259 0.586450 0.091 Uiso 1 1 calc R U . . .
C104 C 0.7007(3) 1.0062(4) 0.6099(3) 0.0731(15) Uani 1 1 d . U . . .
H10L H 0.733442 0.971688 0.590499 0.110 Uiso 1 1 calc R U . . .
H10M H 0.732149 1.061953 0.614395 0.110 Uiso 1 1 calc R U . . .
C105 C 0.6862(4) 0.9912(5) 0.6748(4) 0.090(2) Uani 1 1 d . U . . .
H10N H 0.646507 0.939350 0.670170 0.108 Uiso 1 1 calc R U . . .
H10O H 0.662871 1.032568 0.697595 0.108 Uiso 1 1 calc R U . . .
C106 C 0.7596(6) 0.9907(8) 0.7162(6) 0.166(5) Uani 1 1 d . U . . .
H10P H 0.789788 0.960631 0.687884 0.199 Uiso 1 1 calc R U . . .
H10Q H 0.792825 1.046219 0.728315 0.199 Uiso 1 1 calc R U . . .
C107 C 0.7552(8) 0.9626(9) 0.7696(7) 0.194(6) Uani 1 1 d . U . . .
H10R H 0.714966 0.910529 0.759413 0.232 Uiso 1 1 calc R U . . .
H10S H 0.734059 0.998506 0.801212 0.232 Uiso 1 1 calc R U . . .
C108 C 0.8323(9) 0.9508(10) 0.8046(6) 0.200(7) Uani 1 1 d . U . . .
H10T H 0.824104 0.894787 0.806562 0.301 Uiso 1 1 calc R U . . .
H10U H 0.843278 0.983253 0.848632 0.301 Uiso 1 1 calc R U . . .
H10V H 0.877631 0.967172 0.780375 0.301 Uiso 1 1 calc R U . . .
N1 N 0.6472(5) 0.6713(5) 0.3453(4) 0.125(3) Uani 1 1 d D U . . .
C109 C 0.7108(5) 0.6850(5) 0.3749(5) 0.114(3) Uani 1 1 d D U . . .
C110 C 0.7880(6) 0.7011(7) 0.4101(6) 0.153(4) Uani 1 1 d D U . . .
H11C H 0.799073 0.650912 0.414961 0.229 Uiso 1 1 calc R U . . .
H11D H 0.789216 0.733980 0.452966 0.229 Uiso 1 1 calc R U . . .
H11E H 0.828401 0.729245 0.386322 0.229 Uiso 1 1 calc R U . . .
N2 N 0.3034(6) 0.8669(7) -0.0136(4) 0.161(4) Uani 1 1 d D U . . .
C111 C 0.3218(5) 0.8648(6) 0.0386(4) 0.104(2) Uani 1 1 d D U . . .
C112 C 0.3420(5) 0.8626(6) 0.1041(4) 0.114(3) Uani 1 1 d D U . . .
H11F H 0.294271 0.857737 0.126905 0.171 Uiso 1 1 calc R U . . .
H11G H 0.382176 0.911666 0.124906 0.171 Uiso 1 1 calc R U . . .
H11H H 0.363471 0.816996 0.105852 0.171 Uiso 1 1 calc R U . . .
N3 N 0.9380(4) 1.0574(5) 0.2799(4) 0.123(2) Uani 1 1 d D U . . .
C113 C 0.8704(4) 1.0483(4) 0.2720(3) 0.0856(19) Uani 1 1 d D U . . .
C114 C 0.7853(3) 1.0355(4) 0.2606(3) 0.0658(14) Uani 1 1 d D U . . .
H11I H 0.773539 1.084332 0.252813 0.099 Uiso 1 1 calc R U . . .
H11J H 0.760687 1.020894 0.298586 0.099 Uiso 1 1 calc R U . . .
H11K H 0.763952 0.992605 0.222626 0.099 Uiso 1 1 calc R U . . .
N4 N 0.6457(8) 1.3029(7) 0.2499(6) 0.180(4) Uani 1 1 d D U . . .
C115 C 0.6696(7) 1.2507(7) 0.2276(6) 0.138(4) Uani 1 1 d D U . . .
C116 C 0.7006(7) 1.1860(7) 0.1985(6) 0.153(4) Uani 1 1 d D U . . .
H11L H 0.691419 1.177693 0.151205 0.230 Uiso 1 1 calc R U . . .
H11M H 0.673474 1.137563 0.212443 0.230 Uiso 1 1 calc R U . . .
H11N H 0.757905 1.198899 0.212076 0.230 Uiso 1 1 calc R U . . .
N5 N 0.7278(9) 0.5133(10) 0.4476(7) 0.224(7) Uani 1 1 d D U . . .
C117 C 0.6862(8) 0.4954(9) 0.4041(7) 0.173(5) Uani 1 1 d D U . . .
C118 C 0.6330(8) 0.4726(9) 0.3471(7) 0.202(7) Uani 1 1 d D U . . .
H11O H 0.642354 0.425689 0.319618 0.303 Uiso 1 1 calc R U . . .
H11P H 0.641339 0.516222 0.323689 0.303 Uiso 1 1 calc R U . . .
H11Q H 0.578083 0.460051 0.358117 0.303 Uiso 1 1 calc R U . . .
N6 N 0.8198(6) 0.8422(7) 0.5489(5) 0.155(3) Uani 1 1 d D U . . .
C119 C 0.8568(6) 0.8198(6) 0.5820(5) 0.123(3) Uani 1 1 d D U . . .
C120 C 0.9041(7) 0.7919(8) 0.6256(7) 0.177(6) Uani 1 1 d D U . . .
H12A H 0.904081 0.819979 0.670046 0.266 Uiso 1 1 calc R U . . .
H12B H 0.958844 0.801742 0.614213 0.266 Uiso 1 1 calc R U . . .
H12C H 0.881653 0.734771 0.622195 0.266 Uiso 1 1 calc R U . . .
N7 N 0.2034(4) 0.3501(4) 0.2926(4) 0.110(2) Uani 1 1 d D U . . .
C121 C 0.2145(4) 0.4049(4) 0.2704(3) 0.0770(16) Uani 1 1 d D U . . .
C122 C 0.2272(3) 0.4731(3) 0.2422(3) 0.0630(13) Uani 1 1 d D U . . .
H12D H 0.257921 0.465974 0.205319 0.094 Uiso 1 1 calc R U . . .
H12E H 0.256672 0.520012 0.274572 0.094 Uiso 1 1 calc R U . . .
H12F H 0.175632 0.480312 0.227340 0.094 Uiso 1 1 calc R U . . .
N8 N 0.8972(9) 1.2576(10) 0.2554(7) 0.120(5) Uani 0.5 1 d D U P . .
C123 C 0.9572(10) 1.2480(10) 0.2404(8) 0.104(5) Uani 0.5 1 d D U P . .
C124 C 1.0263(7) 1.2279(9) 0.2167(8) 0.099(4) Uani 0.5 1 d D U P . .
H12G H 1.015156 1.170100 0.203258 0.149 Uiso 0.5 1 calc R U P . .
H12H H 1.071072 1.247455 0.251080 0.149 Uiso 0.5 1 calc R U P . .
H12I H 1.039867 1.252422 0.179553 0.149 Uiso 0.5 1 calc R U P . .
N9 N 0.1263(16) 0.5269(15) -0.0593(11) 0.238(15) Uani 0.5 1 d D U P . .
C125 C 0.1488(16) 0.5843(18) -0.0805(14) 0.238(15) Uani 0.5 1 d D U P . .
C126 C 0.1716(13) 0.6523(15) -0.1130(12) 0.209(14) Uani 0.5 1 d D U P . .
H12J H 0.125059 0.655175 -0.139981 0.314 Uiso 0.5 1 calc R U P . .
H12K H 0.213749 0.645170 -0.140246 0.314 Uiso 0.5 1 calc R U P . .
H12L H 0.191006 0.701555 -0.080243 0.314 Uiso 0.5 1 calc R U P . .
N10 N 0.0107(16) 0.3698(12) 0.1469(9) 0.173(8) Uani 0.5 1 d D U P . .
C127 C 0.0337(12) 0.4354(12) 0.1394(9) 0.121(6) Uani 0.5 1 d D U P . .
C128 C 0.0472(13) 0.5071(11) 0.1161(14) 0.167(10) Uani 0.5 1 d D U P . .
H12M H -0.000602 0.507115 0.089197 0.250 Uiso 0.5 1 calc R U P . .
H12N H 0.092199 0.511222 0.090084 0.250 Uiso 0.5 1 calc R U P . .
H12O H 0.059509 0.552415 0.152805 0.250 Uiso 0.5 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O4 1.793(3) . ?
Ti1 O2 1.817(3) . ?
Ti1 O3 1.852(3) . ?
Ti1 O9 2.000(3) . ?
Ti1 O1 2.381(3) . ?
Ti1 Cl1 2.5177(14) . ?
Ti2 O6 1.787(3) . ?
Ti2 O8 1.832(3) . ?
Ti2 O7 1.855(3) . ?
Ti2 O9 2.000(3) . ?
Ti2 O5 2.392(3) . ?
Ti2 Cl1 2.5181(13) . ?
O1 C1 1.420(5) . ?
O1 C45 1.461(5) . ?
O2 C12 1.355(5) . ?
O3 C23 1.368(6) . ?
O4 C34 1.332(5) . ?
O5 C55 1.429(6) . ?
O5 C99 1.467(5) . ?
O6 C66 1.341(5) . ?
O7 C77 1.368(6) . ?
O8 C88 1.341(5) . ?
O9 H9 0.84(2) . ?
C9 C7 1.533(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 C2 1.384(6) . ?
C1 C6 1.385(6) . ?
C2 C3 1.405(7) . ?
C2 C44 1.512(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(7) . ?
C4 C7 1.539(8) . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.523(6) . ?
C7 C8 1.526(9) . ?
C7 C10 1.528(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.520(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(6) . ?
C12 C17 1.395(6) . ?
C13 C14 1.389(7) . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(8) . ?
C15 C18 1.545(8) . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(7) . ?
C18 C20 1.511(11) . ?
C18 C19 1.517(9) . ?
C18 C21 1.533(10) . ?
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 1.504(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.392(7) . ?
C23 C28 1.408(7) . ?
C24 C25 1.391(7) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(8) . ?
C26 C29 1.522(8) . ?
C27 C28 1.386(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(7) . ?
C29 C30 1.520(10) . ?
C29 C31 1.523(10) . ?
C29 C32 1.529(11) . ?
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 1.517(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.396(7) . ?
C34 C39 1.402(6) . ?
C35 C36 1.386(7) . ?
C36 C37 1.400(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(8) . ?
C37 C40 1.538(9) . ?
C37 C40X 1.552(17) . ?
C38 C39 1.371(7) . ?
C38 H38 0.9500 . ?
C39 C44 1.522(7) . ?
C40 C43 1.495(11) . ?
C40 C41 1.498(13) . ?
C40 C42 1.566(16) . ?
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 . ?
C40X C41X 1.499(17) . ?
C40X C43X 1.510(17) . ?
C40X C42X 1.56(2) . ?
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 1.504(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.504(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.486(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.538(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.455(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.494(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.369(7) . ?
C55 C56 1.400(7) . ?
C56 C57 1.389(7) . ?
C56 C98 1.510(7) . ?
C57 C58 1.374(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(8) . ?
C58 C61 1.558(8) . ?
C59 C60 1.413(7) . ?
C59 H59 0.9500 . ?
C60 C65 1.512(7) . ?
C61 C64 1.508(10) . ?
C61 C63 1.538(9) . ?
C61 C62 1.560(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.510(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C71 1.383(7) . ?
C66 C67 1.407(7) . ?
C67 C68 1.377(7) . ?
C68 C69 1.399(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.412(7) . ?
C69 C72 1.519(8) . ?
C70 C71 1.387(7) . ?
C70 H70 0.9500 . ?
C71 C76 1.520(7) . ?
C72 C74 1.523(9) . ?
C72 C73 1.527(9) . ?
C72 C75 1.536(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.512(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C82 1.395(7) . ?
C77 C78 1.413(7) . ?
C78 C79 1.392(7) . ?
C79 C80 1.399(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.391(7) . ?
C80 C83 1.540(8) . ?
C81 C82 1.380(7) . ?
C81 H81 0.9500 . ?
C82 C87 1.530(7) . ?
C83 C86X 1.473(12) . ?
C83 C85 1.477(13) . ?
C83 C85X 1.524(11) . ?
C83 C84 1.534(10) . ?
C83 C84X 1.558(12) . ?
C83 C86 1.600(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C84X H84D 0.9800 . ?
C84X H84E 0.9800 . ?
C84X H84F 0.9800 . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87 C89 1.519(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C93 1.393(7) . ?
C88 C89 1.409(7) . ?
C89 C90 1.399(7) . ?
C90 C91 1.395(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.371(9) . ?
C91 C94 1.559(9) . ?
C92 C93 1.391(8) . ?
C92 H92 0.9500 . ?
C93 C98 1.509(7) . ?
C94 C97X 1.423(15) . ?
C94 C97 1.425(11) . ?
C94 C95X 1.451(15) . ?
C94 C95 1.472(11) . ?
C94 C96 1.742(15) . ?
C94 C96X 1.79(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C95X H95D 0.9800 . ?
C95X H95E 0.9800 . ?
C95X H95F 0.9800 . ?
C96X H96D 0.9800 . ?
C96X H96E 0.9800 . ?
C96X H96F 0.9800 . ?
C97X H97D 0.9800 . ?
C97X H97E 0.9800 . ?
C97X H97F 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.505(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.532(7) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.524(7) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.527(8) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.522(8) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C104 C105 1.471(10) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 C106 1.507(11) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 C107 1.314(15) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 C108 1.574(15) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
N1 C109 1.186(8) . ?
C109 C110 1.432(10) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
N2 C111 1.139(9) . ?
C111 C112 1.418(9) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
N3 C113 1.147(8) . ?
C113 C114 1.441(8) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
N4 C115 1.145(10) . ?
C115 C116 1.444(11) . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
N5 C117 1.080(11) . ?
C117 C118 1.404(12) . ?
C118 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
N6 C119 1.112(9) . ?
C119 C120 1.433(10) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
N7 C121 1.136(7) . ?
C121 C122 1.422(8) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
N8 C123 1.155(12) . ?
C123 C124 1.432(13) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
N9 C125 1.180(14) . ?
C125 C126 1.479(14) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
N10 C127 1.179(13) . ?
C127 C128 1.421(14) . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ti1 O2 102.84(15) . . ?
O4 Ti1 O3 94.67(14) . . ?
O2 Ti1 O3 92.58(13) . . ?
O4 Ti1 O9 94.87(15) . . ?
O2 Ti1 O9 158.70(14) . . ?
O3 Ti1 O9 97.74(13) . . ?
O4 Ti1 O1 79.05(12) . . ?
O2 Ti1 O1 79.65(11) . . ?
O3 Ti1 O1 168.54(13) . . ?
O9 Ti1 O1 92.37(11) . . ?
O4 Ti1 Cl1 164.50(11) . . ?
O2 Ti1 Cl1 85.33(10) . . ?
O3 Ti1 Cl1 98.13(10) . . ?
O9 Ti1 Cl1 74.82(10) . . ?
O1 Ti1 Cl1 89.68(8) . . ?
O6 Ti2 O8 102.75(15) . . ?
O6 Ti2 O7 95.47(13) . . ?
O8 Ti2 O7 92.48(13) . . ?
O6 Ti2 O9 95.18(14) . . ?
O8 Ti2 O9 159.04(14) . . ?
O7 Ti2 O9 96.57(13) . . ?
O6 Ti2 O5 78.30(12) . . ?
O8 Ti2 O5 80.71(12) . . ?
O7 Ti2 O5 169.40(13) . . ?
O9 Ti2 O5 92.55(12) . . ?
O6 Ti2 Cl1 163.01(11) . . ?
O8 Ti2 Cl1 85.10(10) . . ?
O7 Ti2 Cl1 99.25(10) . . ?
O9 Ti2 Cl1 74.82(10) . . ?
O5 Ti2 Cl1 88.31(8) . . ?
Ti1 Cl1 Ti2 88.12(4) . . ?
C1 O1 C45 114.8(3) . . ?
C1 O1 Ti1 112.8(2) . . ?
C45 O1 Ti1 131.3(2) . . ?
C12 O2 Ti1 150.5(3) . . ?
C23 O3 Ti1 119.9(2) . . ?
C34 O4 Ti1 168.3(3) . . ?
C55 O5 C99 115.6(3) . . ?
C55 O5 Ti2 111.6(2) . . ?
C99 O5 Ti2 131.2(2) . . ?
C66 O6 Ti2 168.1(3) . . ?
C77 O7 Ti2 120.4(3) . . ?
C88 O8 Ti2 148.6(3) . . ?
Ti2 O9 Ti1 122.23(17) . . ?
Ti2 O9 H9 121(4) . . ?
Ti1 O9 H9 117(4) . . ?
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 . . ?
C2 C1 C6 122.2(4) . . ?
C2 C1 O1 119.5(4) . . ?
C6 C1 O1 118.3(4) . . ?
C1 C2 C3 117.0(4) . . ?
C1 C2 C44 123.6(4) . . ?
C3 C2 C44 119.3(4) . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 C7 123.1(5) . . ?
C5 C4 C7 119.4(5) . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 C11 123.1(4) . . ?
C5 C6 C11 118.6(4) . . ?
C8 C7 C10 109.6(5) . . ?
C8 C7 C9 107.9(5) . . ?
C10 C7 C9 109.2(5) . . ?
C8 C7 C4 112.0(5) . . ?
C10 C7 C4 108.8(5) . . ?
C9 C7 C4 109.4(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 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 116.1(4) . . ?
C13 C11 H11A 108.3 . . ?
C6 C11 H11A 108.3 . . ?
C13 C11 H11B 108.3 . . ?
C6 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
O2 C12 C13 118.5(4) . . ?
O2 C12 C17 120.4(4) . . ?
C13 C12 C17 121.0(4) . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 C11 119.5(4) . . ?
C14 C13 C11 121.6(4) . . ?
C13 C14 C15 122.3(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.1(5) . . ?
C16 C15 C18 123.5(5) . . ?
C14 C15 C18 119.2(5) . . ?
C15 C16 C17 122.6(5) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C12 118.2(4) . . ?
C16 C17 C22 121.3(4) . . ?
C12 C17 C22 120.4(4) . . ?
C20 C18 C19 108.3(6) . . ?
C20 C18 C21 107.3(5) . . ?
C19 C18 C21 109.8(6) . . ?
C20 C18 C15 109.6(6) . . ?
C19 C18 C15 112.2(5) . . ?
C21 C18 C15 109.5(5) . . ?
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 116.3(4) . . ?
C24 C22 H22A 108.2 . . ?
C17 C22 H22A 108.2 . . ?
C24 C22 H22B 108.2 . . ?
C17 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
O3 C23 C24 119.9(4) . . ?
O3 C23 C28 119.2(4) . . ?
C24 C23 C28 120.9(5) . . ?
C25 C24 C23 118.6(5) . . ?
C25 C24 C22 120.0(5) . . ?
C23 C24 C22 121.4(4) . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 116.1(5) . . ?
C25 C26 C29 122.5(5) . . ?
C27 C26 C29 121.4(5) . . ?
C28 C27 C26 123.7(5) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C27 C28 C23 117.6(5) . . ?
C27 C28 C33 120.5(5) . . ?
C23 C28 C33 121.9(5) . . ?
C30 C29 C26 109.2(5) . . ?
C30 C29 C31 109.1(6) . . ?
C26 C29 C31 108.2(6) . . ?
C30 C29 C32 109.8(7) . . ?
C26 C29 C32 112.8(6) . . ?
C31 C29 C32 107.7(7) . . ?
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 113.3(4) . . ?
C28 C33 H33A 108.9 . . ?
C35 C33 H33A 108.9 . . ?
C28 C33 H33B 108.9 . . ?
C35 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C35 119.7(4) . . ?
O4 C34 C39 118.4(4) . . ?
C35 C34 C39 121.9(4) . . ?
C36 C35 C34 117.5(4) . . ?
C36 C35 C33 122.1(4) . . ?
C34 C35 C33 120.4(4) . . ?
C35 C36 C37 122.8(5) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C38 C37 C36 116.9(5) . . ?
C38 C37 C40 126.2(6) . . ?
C36 C37 C40 116.9(6) . . ?
C38 C37 C40X 112.5(10) . . ?
C36 C37 C40X 129.8(11) . . ?
C39 C38 C37 123.0(5) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C34 117.9(4) . . ?
C38 C39 C44 124.6(4) . . ?
C34 C39 C44 117.4(4) . . ?
C43 C40 C41 109.3(11) . . ?
C43 C40 C37 110.9(7) . . ?
C41 C40 C37 108.9(8) . . ?
C43 C40 C42 108.1(9) . . ?
C41 C40 C42 109.8(9) . . ?
C37 C40 C42 109.9(9) . . ?
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 . . ?
C41X C40X C43X 108(2) . . ?
C41X C40X C37 117.9(18) . . ?
C43X C40X C37 109.1(19) . . ?
C41X C40X C42X 108.8(17) . . ?
C43X C40X C42X 105.5(17) . . ?
C37 C40X C42X 106.8(17) . . ?
C40X C41X H41D 109.5 . . ?
C40X C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40X C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40X C42X H42D 109.5 . . ?
C40X C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40X C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40X C43X H43D 109.5 . . ?
C40X C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40X C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C2 C44 C39 113.2(4) . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
O1 C45 C46 112.2(4) . . ?
O1 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O1 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 113.6(4) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 111.9(4) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 115.2(4) . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 112.8(4) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 115.4(5) . . ?
C51 C50 H50A 108.4 . . ?
C49 C50 H50A 108.4 . . ?
C51 C50 H50B 108.4 . . ?
C49 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 112.8(6) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 117.2(8) . . ?
C53 C52 H52A 108.0 . . ?
C51 C52 H52A 108.0 . . ?
C53 C52 H52B 108.0 . . ?
C51 C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
C52 C53 C54 115.0(9) . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
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 . . ?
C60 C55 C56 122.8(4) . . ?
C60 C55 O5 119.5(4) . . ?
C56 C55 O5 117.5(4) . . ?
C57 C56 C55 116.6(5) . . ?
C57 C56 C98 120.6(5) . . ?
C55 C56 C98 122.8(4) . . ?
C58 C57 C56 123.2(5) . . ?
C58 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C57 C58 C59 118.2(5) . . ?
C57 C58 C61 120.7(6) . . ?
C59 C58 C61 121.1(5) . . ?
C58 C59 C60 121.3(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C59 117.8(5) . . ?
C55 C60 C65 123.9(4) . . ?
C59 C60 C65 118.2(5) . . ?
C64 C61 C63 110.4(6) . . ?
C64 C61 C58 113.0(6) . . ?
C63 C61 C58 108.5(5) . . ?
C64 C61 C62 107.5(6) . . ?
C63 C61 C62 108.6(6) . . ?
C58 C61 C62 108.8(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C60 113.4(4) . . ?
C67 C65 H65A 108.9 . . ?
C60 C65 H65A 108.9 . . ?
C67 C65 H65B 108.9 . . ?
C60 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
O6 C66 C71 120.2(4) . . ?
O6 C66 C67 118.1(4) . . ?
C71 C66 C67 121.7(4) . . ?
C68 C67 C66 118.2(5) . . ?
C68 C67 C65 123.3(4) . . ?
C66 C67 C65 118.4(4) . . ?
C67 C68 C69 122.9(5) . . ?
C67 C68 H68 118.6 . . ?
C69 C68 H68 118.6 . . ?
C68 C69 C70 116.2(5) . . ?
C68 C69 C72 123.1(5) . . ?
C70 C69 C72 120.7(5) . . ?
C71 C70 C69 123.0(5) . . ?
C71 C70 H70 118.5 . . ?
C69 C70 H70 118.5 . . ?
C66 C71 C70 117.9(4) . . ?
C66 C71 C76 119.6(4) . . ?
C70 C71 C76 122.4(4) . . ?
C69 C72 C74 108.3(5) . . ?
C69 C72 C73 112.5(5) . . ?
C74 C72 C73 108.3(6) . . ?
C69 C72 C75 110.2(5) . . ?
C74 C72 C75 109.7(6) . . ?
C73 C72 C75 107.8(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C76 C71 114.7(4) . . ?
C78 C76 H76A 108.6 . . ?
C71 C76 H76A 108.6 . . ?
C78 C76 H76B 108.6 . . ?
C71 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
O7 C77 C82 120.2(4) . . ?
O7 C77 C78 119.1(4) . . ?
C82 C77 C78 120.8(4) . . ?
C79 C78 C77 117.8(4) . . ?
C79 C78 C76 119.8(4) . . ?
C77 C78 C76 122.5(4) . . ?
C78 C79 C80 122.6(5) . . ?
C78 C79 H79 118.7 . . ?
C80 C79 H79 118.7 . . ?
C81 C80 C79 117.2(5) . . ?
C81 C80 C83 122.8(5) . . ?
C79 C80 C83 120.0(5) . . ?
C82 C81 C80 122.6(5) . . ?
C82 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C81 C82 C77 118.9(5) . . ?
C81 C82 C87 120.2(4) . . ?
C77 C82 C87 120.9(4) . . ?
C86X C83 C85X 111.0(11) . . ?
C85 C83 C84 114.1(10) . . ?
C86X C83 C80 113.9(9) . . ?
C85 C83 C80 117.2(10) . . ?
C85X C83 C80 106.9(8) . . ?
C84 C83 C80 109.1(6) . . ?
C86X C83 C84X 113.7(12) . . ?
C85X C83 C84X 103.0(10) . . ?
C80 C83 C84X 107.4(6) . . ?
C85 C83 C86 104.7(10) . . ?
C84 C83 C86 103.6(8) . . ?
C80 C83 C86 106.8(7) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C84X H84D 109.5 . . ?
C83 C84X H84E 109.5 . . ?
H84D C84X H84E 109.5 . . ?
C83 C84X H84F 109.5 . . ?
H84D C84X H84F 109.5 . . ?
H84E C84X H84F 109.5 . . ?
C83 C85X H85D 109.5 . . ?
C83 C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C83 C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C83 C86X H86D 109.5 . . ?
C83 C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C83 C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C89 C87 C82 117.3(4) . . ?
C89 C87 H87A 108.0 . . ?
C82 C87 H87A 108.0 . . ?
C89 C87 H87B 108.0 . . ?
C82 C87 H87B 108.0 . . ?
H87A C87 H87B 107.2 . . ?
O8 C88 C93 118.1(4) . . ?
O8 C88 C89 120.0(4) . . ?
C93 C88 C89 121.8(4) . . ?
C90 C89 C88 116.6(5) . . ?
C90 C89 C87 121.6(5) . . ?
C88 C89 C87 121.4(4) . . ?
C91 C90 C89 122.8(5) . . ?
C91 C90 H90 118.6 . . ?
C89 C90 H90 118.6 . . ?
C92 C91 C90 118.1(5) . . ?
C92 C91 C94 119.6(6) . . ?
C90 C91 C94 122.3(6) . . ?
C91 C92 C93 122.3(5) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C92 C93 C88 118.3(5) . . ?
C92 C93 C98 122.2(5) . . ?
C88 C93 C98 119.2(4) . . ?
C97X C94 C95X 122(2) . . ?
C97 C94 C95 118.5(9) . . ?
C97X C94 C91 112.1(15) . . ?
C97 C94 C91 114.7(7) . . ?
C95X C94 C91 115.5(18) . . ?
C95 C94 C91 110.1(8) . . ?
C97 C94 C96 104.4(8) . . ?
C95 C94 C96 101.4(8) . . ?
C91 C94 C96 105.9(7) . . ?
C97X C94 C96X 103.4(16) . . ?
C95X C94 C96X 100.4(15) . . ?
C91 C94 C96X 98.2(10) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95X H95D 109.5 . . ?
C94 C95X H95E 109.5 . . ?
H95D C95X H95E 109.5 . . ?
C94 C95X H95F 109.5 . . ?
H95D C95X H95F 109.5 . . ?
H95E C95X H95F 109.5 . . ?
C94 C96X H96D 109.5 . . ?
C94 C96X H96E 109.5 . . ?
H96D C96X H96E 109.5 . . ?
C94 C96X H96F 109.5 . . ?
H96D C96X H96F 109.5 . . ?
H96E C96X H96F 109.5 . . ?
C94 C97X H97D 109.5 . . ?
C94 C97X H97E 109.5 . . ?
H97D C97X H97E 109.5 . . ?
C94 C97X H97F 109.5 . . ?
H97D C97X H97F 109.5 . . ?
H97E C97X H97F 109.5 . . ?
C93 C98 C56 115.3(4) . . ?
C93 C98 H98A 108.5 . . ?
C56 C98 H98A 108.5 . . ?
C93 C98 H98B 108.5 . . ?
C56 C98 H98B 108.5 . . ?
H98A C98 H98B 107.5 . . ?
O5 C99 C100 112.3(4) . . ?
O5 C99 H99A 109.2 . . ?
C100 C99 H99A 109.2 . . ?
O5 C99 H99B 109.2 . . ?
C100 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 C101 111.6(4) . . ?
C99 C100 H10D 109.3 . . ?
C101 C100 H10D 109.3 . . ?
C99 C100 H10E 109.3 . . ?
C101 C100 H10E 109.3 . . ?
H10D C100 H10E 108.0 . . ?
C102 C101 C100 114.3(4) . . ?
C102 C101 H10F 108.7 . . ?
C100 C101 H10F 108.7 . . ?
C102 C101 H10G 108.7 . . ?
C100 C101 H10G 108.7 . . ?
H10F C101 H10G 107.6 . . ?
C101 C102 C103 113.8(4) . . ?
C101 C102 H10H 108.8 . . ?
C103 C102 H10H 108.8 . . ?
C101 C102 H10I 108.8 . . ?
C103 C102 H10I 108.8 . . ?
H10H C102 H10I 107.7 . . ?
C104 C103 C102 115.4(5) . . ?
C104 C103 H10J 108.4 . . ?
C102 C103 H10J 108.4 . . ?
C104 C103 H10K 108.4 . . ?
C102 C103 H10K 108.4 . . ?
H10J C103 H10K 107.5 . . ?
C105 C104 C103 114.9(5) . . ?
C105 C104 H10L 108.5 . . ?
C103 C104 H10L 108.5 . . ?
C105 C104 H10M 108.5 . . ?
C103 C104 H10M 108.5 . . ?
H10L C104 H10M 107.5 . . ?
C104 C105 C106 114.4(8) . . ?
C104 C105 H10N 108.7 . . ?
C106 C105 H10N 108.7 . . ?
C104 C105 H10O 108.7 . . ?
C106 C105 H10O 108.7 . . ?
H10N C105 H10O 107.6 . . ?
C107 C106 C105 122.0(11) . . ?
C107 C106 H10P 106.8 . . ?
C105 C106 H10P 106.8 . . ?
C107 C106 H10Q 106.8 . . ?
C105 C106 H10Q 106.8 . . ?
H10P C106 H10Q 106.7 . . ?
C106 C107 C108 119.6(14) . . ?
C106 C107 H10R 107.4 . . ?
C108 C107 H10R 107.4 . . ?
C106 C107 H10S 107.4 . . ?
C108 C107 H10S 107.4 . . ?
H10R C107 H10S 107.0 . . ?
C107 C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
N1 C109 C110 179.3(13) . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N2 C111 C112 177.9(10) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
N3 C113 C114 178.6(9) . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
N4 C115 C116 178.7(17) . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11L C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
N5 C117 C118 179.1(19) . . ?
C117 C118 H11O 109.5 . . ?
C117 C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11O C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
N6 C119 C120 179.0(15) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N7 C121 C122 179.1(8) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N8 C123 C124 173.3(19) . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N9 C125 C126 174(3) . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
N10 C127 C128 165(2) . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ti1 O2 C12 -174.2(5) . . . . ?
O3 Ti1 O2 C12 -78.8(6) . . . . ?
O9 Ti1 O2 C12 40.3(7) . . . . ?
O1 Ti1 O2 C12 109.7(6) . . . . ?
Cl1 Ti1 O2 C12 19.1(5) . . . . ?
O4 Ti1 O3 C23 60.5(3) . . . . ?
O2 Ti1 O3 C23 -42.6(3) . . . . ?
O9 Ti1 O3 C23 156.1(3) . . . . ?
O1 Ti1 O3 C23 4.4(8) . . . . ?
Cl1 Ti1 O3 C23 -128.2(3) . . . . ?
O2 Ti1 O4 C34 71.6(16) . . . . ?
O3 Ti1 O4 C34 -22.1(16) . . . . ?
O9 Ti1 O4 C34 -120.3(15) . . . . ?
O1 Ti1 O4 C34 148.2(16) . . . . ?
Cl1 Ti1 O4 C34 -167.7(13) . . . . ?
O8 Ti2 O6 C66 74.0(15) . . . . ?
O7 Ti2 O6 C66 -19.8(15) . . . . ?
O9 Ti2 O6 C66 -117.0(15) . . . . ?
O5 Ti2 O6 C66 151.5(15) . . . . ?
Cl1 Ti2 O6 C66 -169.8(13) . . . . ?
O6 Ti2 O7 C77 59.1(3) . . . . ?
O8 Ti2 O7 C77 -43.9(3) . . . . ?
O9 Ti2 O7 C77 155.0(3) . . . . ?
O5 Ti2 O7 C77 5.8(8) . . . . ?
Cl1 Ti2 O7 C77 -129.4(3) . . . . ?
O6 Ti2 O8 C88 -176.2(6) . . . . ?
O7 Ti2 O8 C88 -80.1(6) . . . . ?
O9 Ti2 O8 C88 35.6(8) . . . . ?
O5 Ti2 O8 C88 108.1(6) . . . . ?
Cl1 Ti2 O8 C88 19.0(6) . . . . ?
C45 O1 C1 C2 -79.6(5) . . . . ?
Ti1 O1 C1 C2 89.5(4) . . . . ?
C45 O1 C1 C6 103.1(4) . . . . ?
Ti1 O1 C1 C6 -87.9(4) . . . . ?
C6 C1 C2 C3 -2.8(6) . . . . ?
O1 C1 C2 C3 -180.0(4) . . . . ?
C6 C1 C2 C44 173.9(4) . . . . ?
O1 C1 C2 C44 -3.3(6) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C44 C2 C3 C4 -176.6(4) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C2 C3 C4 C7 -177.7(4) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C7 C4 C5 C6 177.6(4) . . . . ?
C2 C1 C6 C5 2.7(6) . . . . ?
O1 C1 C6 C5 179.9(4) . . . . ?
C2 C1 C6 C11 -176.4(4) . . . . ?
O1 C1 C6 C11 0.8(6) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C4 C5 C6 C11 179.2(4) . . . . ?
C3 C4 C7 C8 -2.7(7) . . . . ?
C5 C4 C7 C8 177.2(5) . . . . ?
C3 C4 C7 C10 118.5(6) . . . . ?
C5 C4 C7 C10 -61.5(6) . . . . ?
C3 C4 C7 C9 -122.3(6) . . . . ?
C5 C4 C7 C9 57.6(6) . . . . ?
C1 C6 C11 C13 102.8(5) . . . . ?
C5 C6 C11 C13 -76.3(5) . . . . ?
Ti1 O2 C12 C13 -107.8(6) . . . . ?
Ti1 O2 C12 C17 69.3(7) . . . . ?
O2 C12 C13 C14 -179.1(4) . . . . ?
C17 C12 C13 C14 3.8(7) . . . . ?
O2 C12 C13 C11 7.6(7) . . . . ?
C17 C12 C13 C11 -169.5(5) . . . . ?
C6 C11 C13 C12 -58.8(6) . . . . ?
C6 C11 C13 C14 128.1(5) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C11 C13 C14 C15 172.8(5) . . . . ?
C13 C14 C15 C16 -2.4(9) . . . . ?
C13 C14 C15 C18 -177.8(6) . . . . ?
C14 C15 C16 C17 1.7(9) . . . . ?
C18 C15 C16 C17 176.9(6) . . . . ?
C15 C16 C17 C12 1.6(8) . . . . ?
C15 C16 C17 C22 -174.6(5) . . . . ?
O2 C12 C17 C16 178.6(5) . . . . ?
C13 C12 C17 C16 -4.4(7) . . . . ?
O2 C12 C17 C22 -5.2(7) . . . . ?
C13 C12 C17 C22 171.8(4) . . . . ?
C16 C15 C18 C20 132.4(6) . . . . ?
C14 C15 C18 C20 -52.6(8) . . . . ?
C16 C15 C18 C19 12.0(10) . . . . ?
C14 C15 C18 C19 -172.9(7) . . . . ?
C16 C15 C18 C21 -110.1(7) . . . . ?
C14 C15 C18 C21 65.0(8) . . . . ?
C16 C17 C22 C24 -125.9(5) . . . . ?
C12 C17 C22 C24 58.0(6) . . . . ?
Ti1 O3 C23 C24 88.9(4) . . . . ?
Ti1 O3 C23 C28 -89.9(4) . . . . ?
O3 C23 C24 C25 179.1(4) . . . . ?
C28 C23 C24 C25 -2.1(6) . . . . ?
O3 C23 C24 C22 -1.0(6) . . . . ?
C28 C23 C24 C22 177.9(4) . . . . ?
C17 C22 C24 C25 80.9(5) . . . . ?
C17 C22 C24 C23 -99.0(5) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C22 C24 C25 C26 -179.2(4) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C24 C25 C26 C29 -178.8(5) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C29 C26 C27 C28 178.5(5) . . . . ?
C26 C27 C28 C23 -0.2(7) . . . . ?
C26 C27 C28 C33 179.2(4) . . . . ?
O3 C23 C28 C27 -179.3(4) . . . . ?
C24 C23 C28 C27 1.8(6) . . . . ?
O3 C23 C28 C33 1.3(6) . . . . ?
C24 C23 C28 C33 -177.5(4) . . . . ?
C25 C26 C29 C30 -120.3(7) . . . . ?
C27 C26 C29 C30 60.1(8) . . . . ?
C25 C26 C29 C31 121.0(6) . . . . ?
C27 C26 C29 C31 -58.6(7) . . . . ?
C25 C26 C29 C32 2.0(9) . . . . ?
C27 C26 C29 C32 -177.6(7) . . . . ?
C27 C28 C33 C35 -78.5(5) . . . . ?
C23 C28 C33 C35 100.8(5) . . . . ?
Ti1 O4 C34 C35 28.0(18) . . . . ?
Ti1 O4 C34 C39 -152.7(13) . . . . ?
O4 C34 C35 C36 -179.7(5) . . . . ?
C39 C34 C35 C36 1.1(8) . . . . ?
O4 C34 C35 C33 2.5(7) . . . . ?
C39 C34 C35 C33 -176.7(5) . . . . ?
C28 C33 C35 C36 109.7(6) . . . . ?
C28 C33 C35 C34 -72.6(6) . . . . ?
C34 C35 C36 C37 -1.7(8) . . . . ?
C33 C35 C36 C37 176.1(6) . . . . ?
C35 C36 C37 C38 0.9(9) . . . . ?
C35 C36 C37 C40 -176.6(7) . . . . ?
C35 C36 C37 C40X 169.9(14) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C40 C37 C38 C39 177.7(8) . . . . ?
C40X C37 C38 C39 -170.4(12) . . . . ?
C37 C38 C39 C34 -1.0(8) . . . . ?
C37 C38 C39 C44 -177.9(6) . . . . ?
O4 C34 C39 C38 -179.0(5) . . . . ?
C35 C34 C39 C38 0.2(8) . . . . ?
O4 C34 C39 C44 -2.0(7) . . . . ?
C35 C34 C39 C44 177.3(5) . . . . ?
C38 C37 C40 C43 -1.8(15) . . . . ?
C36 C37 C40 C43 175.4(9) . . . . ?
C38 C37 C40 C41 118.4(9) . . . . ?
C36 C37 C40 C41 -64.3(12) . . . . ?
C38 C37 C40 C42 -121.3(9) . . . . ?
C36 C37 C40 C42 56.0(10) . . . . ?
C38 C37 C40X C41X 57(2) . . . . ?
C36 C37 C40X C41X -113(2) . . . . ?
C38 C37 C40X C43X -67.1(19) . . . . ?
C36 C37 C40X C43X 124(2) . . . . ?
C38 C37 C40X C42X 179.3(14) . . . . ?
C36 C37 C40X C42X 10(2) . . . . ?
C1 C2 C44 C39 -103.5(5) . . . . ?
C3 C2 C44 C39 73.1(5) . . . . ?
C38 C39 C44 C2 -111.5(6) . . . . ?
C34 C39 C44 C2 71.6(6) . . . . ?
C1 O1 C45 C46 -82.3(4) . . . . ?
Ti1 O1 C45 C46 111.2(4) . . . . ?
O1 C45 C46 C47 -176.2(4) . . . . ?
C45 C46 C47 C48 178.7(4) . . . . ?
C46 C47 C48 C49 -166.7(4) . . . . ?
C47 C48 C49 C50 172.3(4) . . . . ?
C48 C49 C50 C51 -178.6(5) . . . . ?
C49 C50 C51 C52 173.2(7) . . . . ?
C50 C51 C52 C53 -173.6(11) . . . . ?
C51 C52 C53 C54 176.5(13) . . . . ?
C99 O5 C55 C60 -103.3(5) . . . . ?
Ti2 O5 C55 C60 89.5(4) . . . . ?
C99 O5 C55 C56 81.6(5) . . . . ?
Ti2 O5 C55 C56 -85.6(4) . . . . ?
C60 C55 C56 C57 1.6(7) . . . . ?
O5 C55 C56 C57 176.6(4) . . . . ?
C60 C55 C56 C98 -176.7(4) . . . . ?
O5 C55 C56 C98 -1.8(6) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C98 C56 C57 C58 178.4(5) . . . . ?
C56 C57 C58 C59 -0.8(7) . . . . ?
C56 C57 C58 C61 179.3(5) . . . . ?
C57 C58 C59 C60 0.1(7) . . . . ?
C61 C58 C59 C60 180.0(4) . . . . ?
C56 C55 C60 C59 -2.4(7) . . . . ?
O5 C55 C60 C59 -177.2(4) . . . . ?
C56 C55 C60 C65 174.1(4) . . . . ?
O5 C55 C60 C65 -0.7(7) . . . . ?
C58 C59 C60 C55 1.5(7) . . . . ?
C58 C59 C60 C65 -175.2(4) . . . . ?
C57 C58 C61 C64 177.5(5) . . . . ?
C59 C58 C61 C64 -2.4(7) . . . . ?
C57 C58 C61 C63 -59.8(7) . . . . ?
C59 C58 C61 C63 120.3(6) . . . . ?
C57 C58 C61 C62 58.2(7) . . . . ?
C59 C58 C61 C62 -121.7(6) . . . . ?
C55 C60 C65 C67 -104.3(5) . . . . ?
C59 C60 C65 C67 72.2(6) . . . . ?
Ti2 O6 C66 C71 25.8(17) . . . . ?
Ti2 O6 C66 C67 -154.1(13) . . . . ?
O6 C66 C67 C68 179.5(4) . . . . ?
C71 C66 C67 C68 -0.5(8) . . . . ?
O6 C66 C67 C65 -1.7(7) . . . . ?
C71 C66 C67 C65 178.4(5) . . . . ?
C60 C65 C67 C68 -111.9(6) . . . . ?
C60 C65 C67 C66 69.3(6) . . . . ?
C66 C67 C68 C69 -0.5(8) . . . . ?
C65 C67 C68 C69 -179.3(5) . . . . ?
C67 C68 C69 C70 0.3(8) . . . . ?
C67 C68 C69 C72 179.9(5) . . . . ?
C68 C69 C70 C71 1.0(8) . . . . ?
C72 C69 C70 C71 -178.6(5) . . . . ?
O6 C66 C71 C70 -178.2(4) . . . . ?
C67 C66 C71 C70 1.7(7) . . . . ?
O6 C66 C71 C76 3.7(7) . . . . ?
C67 C66 C71 C76 -176.4(4) . . . . ?
C69 C70 C71 C66 -2.0(8) . . . . ?
C69 C70 C71 C76 176.0(5) . . . . ?
C68 C69 C72 C74 117.2(6) . . . . ?
C70 C69 C72 C74 -63.2(7) . . . . ?
C68 C69 C72 C73 -2.5(9) . . . . ?
C70 C69 C72 C73 177.1(6) . . . . ?
C68 C69 C72 C75 -122.8(6) . . . . ?
C70 C69 C72 C75 56.8(7) . . . . ?
C66 C71 C76 C78 -74.1(6) . . . . ?
C70 C71 C76 C78 108.0(5) . . . . ?
Ti2 O7 C77 C82 89.3(4) . . . . ?
Ti2 O7 C77 C78 -89.5(4) . . . . ?
O7 C77 C78 C79 -177.1(4) . . . . ?
C82 C77 C78 C79 4.1(6) . . . . ?
O7 C77 C78 C76 4.2(6) . . . . ?
C82 C77 C78 C76 -174.6(4) . . . . ?
C71 C76 C78 C79 -79.5(5) . . . . ?
C71 C76 C78 C77 99.2(5) . . . . ?
C77 C78 C79 C80 -1.0(7) . . . . ?
C76 C78 C79 C80 177.8(4) . . . . ?
C78 C79 C80 C81 -2.1(7) . . . . ?
C78 C79 C80 C83 179.8(4) . . . . ?
C79 C80 C81 C82 2.3(7) . . . . ?
C83 C80 C81 C82 -179.7(4) . . . . ?
C80 C81 C82 C77 0.8(7) . . . . ?
C80 C81 C82 C87 178.2(4) . . . . ?
O7 C77 C82 C81 177.1(4) . . . . ?
C78 C77 C82 C81 -4.1(6) . . . . ?
O7 C77 C82 C87 -0.3(6) . . . . ?
C78 C77 C82 C87 178.5(4) . . . . ?
C81 C80 C83 C86X 11.8(13) . . . . ?
C79 C80 C83 C86X -170.2(12) . . . . ?
C81 C80 C83 C85 157.9(12) . . . . ?
C79 C80 C83 C85 -24.1(13) . . . . ?
C81 C80 C83 C85X 134.9(8) . . . . ?
C79 C80 C83 C85X -47.2(9) . . . . ?
C81 C80 C83 C84 -70.6(9) . . . . ?
C79 C80 C83 C84 107.4(9) . . . . ?
C81 C80 C83 C84X -115.1(12) . . . . ?
C79 C80 C83 C84X 62.9(13) . . . . ?
C81 C80 C83 C86 40.9(8) . . . . ?
C79 C80 C83 C86 -141.2(7) . . . . ?
C81 C82 C87 C89 85.4(5) . . . . ?
C77 C82 C87 C89 -97.3(5) . . . . ?
Ti2 O8 C88 C93 -103.7(6) . . . . ?
Ti2 O8 C88 C89 73.2(8) . . . . ?
O8 C88 C89 C90 179.9(5) . . . . ?
C93 C88 C89 C90 -3.3(8) . . . . ?
O8 C88 C89 C87 -7.5(8) . . . . ?
C93 C88 C89 C87 169.2(5) . . . . ?
C82 C87 C89 C90 -130.7(6) . . . . ?
C82 C87 C89 C88 57.1(7) . . . . ?
C88 C89 C90 C91 0.7(9) . . . . ?
C87 C89 C90 C91 -171.9(6) . . . . ?
C89 C90 C91 C92 1.8(11) . . . . ?
C89 C90 C91 C94 178.3(7) . . . . ?
C90 C91 C92 C93 -1.7(11) . . . . ?
C94 C91 C92 C93 -178.3(7) . . . . ?
C91 C92 C93 C88 -0.8(10) . . . . ?
C91 C92 C93 C98 173.9(6) . . . . ?
O8 C88 C93 C92 -179.8(5) . . . . ?
C89 C88 C93 C92 3.4(8) . . . . ?
O8 C88 C93 C98 5.4(7) . . . . ?
C89 C88 C93 C98 -171.5(5) . . . . ?
C92 C91 C94 C97X 128(2) . . . . ?
C90 C91 C94 C97X -48(2) . . . . ?
C92 C91 C94 C97 174.4(9) . . . . ?
C90 C91 C94 C97 -2.1(13) . . . . ?
C92 C91 C94 C95X -18.1(19) . . . . ?
C90 C91 C94 C95X 165.4(17) . . . . ?
C92 C91 C94 C95 -49.0(11) . . . . ?
C90 C91 C94 C95 134.5(9) . . . . ?
C92 C91 C94 C96 59.8(9) . . . . ?
C90 C91 C94 C96 -116.7(8) . . . . ?
C92 C91 C94 C96X -123.8(12) . . . . ?
C90 C91 C94 C96X 59.7(13) . . . . ?
C92 C93 C98 C56 128.2(6) . . . . ?
C88 C93 C98 C56 -57.1(7) . . . . ?
C57 C56 C98 C93 -71.7(6) . . . . ?
C55 C56 C98 C93 106.6(5) . . . . ?
C55 O5 C99 C100 97.9(4) . . . . ?
Ti2 O5 C99 C100 -97.9(4) . . . . ?
O5 C99 C100 C101 173.7(4) . . . . ?
C99 C100 C101 C102 -169.0(4) . . . . ?
C100 C101 C102 C103 168.8(4) . . . . ?
C101 C102 C103 C104 -178.1(4) . . . . ?
C102 C103 C104 C105 -75.5(7) . . . . ?
C103 C104 C105 C106 169.2(8) . . . . ?
C104 C105 C106 C107 -165.9(14) . . . . ?
C105 C106 C107 C108 170.2(12) . . . . ?

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 0.84(2) 1.88(2) 2.720(7) 175(6) . yes
C45 H45A O7 0.99 2.36 3.208(6) 142.6 . yes
C99 H99B O3 0.99 2.54 3.262(6) 129.9 . yes
C110 H11C N5 0.98 2.69 3.493(19) 139.9 . yes
C110 H11D N6 0.98 2.45 3.406(17) 164.4 . yes
C112 H11H Cl1 0.98 2.82 3.437(7) 121.6 . yes
C116 H11N N8 0.98 2.44 3.40(2) 168.3 . yes
C118 H11O N4 0.98 2.41 3.39(2) 172.1 1_545 yes
C124 H12H N7 0.98 2.55 3.404(15) 146.1 1_665 yes
C124 H12I N10 0.98 2.47 3.21(3) 131.5 1_665 yes
C126 H12J N10 0.98 2.29 3.12(3) 142.8 2_565 yes
C128 H12M N9 0.98 2.14 3.06(3) 154.1 2_565 yes

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.097

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1954693'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5697(2)
_cell_length_b                   18.1183(4)
_cell_length_c                   27.5282(3)
_cell_angle_alpha                104.5590(15)
_cell_angle_beta                 98.7810(13)
_cell_angle_gamma                102.0930(18)
_cell_volume                     5792.03(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18860
_cell_measurement_theta_min      3.371
_cell_measurement_theta_max      69.613

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.025
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_detector_type            'Rigaku, HyPix 6000'
_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_detector_area_resol_mean 10
_diffrn_reflns_number            105088
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21053
_reflns_number_gt                16916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1513P)²+5.1953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21053
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2464
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

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

_refine_diff_density_max         1.583
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1954695'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H119 Cl O9 Ti2, 7(C2 H3 N)'
_chemical_formula_sum            'C108 H140 Cl N7 O9 Ti2'
_chemical_formula_weight         1811.51

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9465(2)
_cell_length_b                   17.4744(3)
_cell_length_c                   23.5392(2)
_cell_angle_alpha                85.6028(11)
_cell_angle_beta                 74.2347(12)
_cell_angle_gamma                74.5316(14)
_cell_volume                     5320.83(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29531
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      69.82

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.947
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            98483
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         70.052
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19826
_reflns_number_gt                18665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1403P)²+6.8396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00053(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19826
_refine_ls_number_parameters     1229
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2645
_refine_ls_wR_factor_gt          0.2616
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44923(5) 0.45597(4) 0.74585(3) 0.04213(19) Uani 1 1 d . . . . .
Ti2 Ti 0.62743(5) 0.28307(4) 0.77341(3) 0.04486(19) Uani 1 1 d . . . . .
Cl1 Cl 0.49765(7) 0.31392(5) 0.71295(4) 0.0435(2) Uani 1 1 d . . . . .
O1 O 0.3257(2) 0.43815(15) 0.82201(11) 0.0479(6) Uani 1 1 d . U . . .
O2 O 0.35032(19) 0.46988(14) 0.70645(10) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.5412(2) 0.49116(14) 0.67319(11) 0.0464(6) Uani 1 1 d . U . . .
O4 O 0.4267(2) 0.54940(15) 0.77915(11) 0.0494(6) Uani 1 1 d . . . . .
O5 O 0.7527(2) 0.29963(15) 0.69642(12) 0.0475(6) Uani 1 1 d . U . . .
O6 O 0.7172(2) 0.28408(16) 0.81432(12) 0.0503(6) Uani 1 1 d . . . . .
O7 O 0.5351(2) 0.24637(15) 0.84478(11) 0.0467(6) Uani 1 1 d . U . . .
O8 O 0.66117(19) 0.18407(14) 0.74336(11) 0.0435(5) Uani 1 1 d . . . . .
O9 O 0.55997(19) 0.39906(15) 0.78290(10) 0.0426(5) Uani 1 1 d . . . . .
H9 H 0.582349 0.428708 0.806607 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2285(3) 0.4902(2) 0.82639(16) 0.0492(9) Uani 1 1 d . . . . .
C2 C 0.1627(3) 0.4714(3) 0.79853(16) 0.0545(10) Uani 1 1 d . . . . .
C3 C 0.0658(3) 0.5236(4) 0.80331(19) 0.0704(13) Uani 1 1 d . . . . .
H3 H 0.019826 0.510231 0.784794 0.085 Uiso 1 1 calc R U . . .
C4 C 0.0338(4) 0.5951(4) 0.8344(2) 0.0788(15) Uani 1 1 d . U . . .
C5 C 0.1036(3) 0.6121(3) 0.86071(18) 0.0629(12) Uani 1 1 d . . . . .
H5 H 0.083600 0.660117 0.882283 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2013(3) 0.5624(2) 0.85703(15) 0.0503(9) Uani 1 1 d . . . . .
C7 C -0.0725(5) 0.6512(6) 0.8402(3) 0.117(2) Uani 1 1 d . U . . .
C8 C -0.1228(5) 0.6386(5) 0.7972(3) 0.110(2) Uani 1 1 d . U . . .
H8A H -0.138131 0.586518 0.803997 0.165 Uiso 1 1 calc R U . . .
H8B H -0.077540 0.640373 0.757507 0.165 Uiso 1 1 calc R U . . .
H8C H -0.187210 0.680136 0.800982 0.165 Uiso 1 1 calc R U . . .
C9 C -0.1266(6) 0.6753(6) 0.8992(4) 0.149(3) Uani 1 1 d . U . . .
H9A H -0.183135 0.722549 0.898747 0.224 Uiso 1 1 calc R U . . .
H9B H -0.079287 0.687554 0.919107 0.224 Uiso 1 1 calc R U . . .
H9C H -0.154619 0.632204 0.920352 0.224 Uiso 1 1 calc R U . . .
C10 C -0.0520(7) 0.7449(6) 0.8199(5) 0.152(3) Uani 1 1 d . U . . .
H10A H -0.118501 0.784556 0.826666 0.228 Uiso 1 1 calc R U . . .
H10B H -0.015201 0.744720 0.778050 0.228 Uiso 1 1 calc R U . . .
H10C H -0.010785 0.757902 0.843730 0.228 Uiso 1 1 calc R U . . .
C11 C 0.1920(3) 0.3963(3) 0.76231(17) 0.0563(10) Uani 1 1 d . . . . .
H11A H 0.249323 0.357723 0.774372 0.068 Uiso 1 1 calc R U . . .
H11B H 0.132430 0.372561 0.772018 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3082(3) 0.4400(2) 0.67111(15) 0.0409(7) Uani 1 1 d . . . . .
C13 C 0.2244(3) 0.4078(2) 0.69585(16) 0.0487(9) Uani 1 1 d . . . . .
C14 C 0.1799(3) 0.3804(3) 0.65779(18) 0.0547(10) Uani 1 1 d . . . . .
H14 H 0.122241 0.359108 0.674356 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2162(3) 0.3827(3) 0.59641(17) 0.0508(9) Uani 1 1 d . . . . .
C16 C 0.3020(3) 0.4129(2) 0.57378(16) 0.0458(8) Uani 1 1 d . . . . .
H16 H 0.328675 0.414739 0.532163 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3500(3) 0.4405(2) 0.60940(14) 0.0402(7) Uani 1 1 d . . . . .
C18 C 0.1649(4) 0.3525(3) 0.5557(2) 0.0697(12) Uani 1 1 d D U . . .
C19 C 0.0552(10) 0.4012(13) 0.5640(9) 0.136(7) Uani 0.563(15) 1 d D U P A 1
H19A H 0.018263 0.401335 0.605910 0.204 Uiso 0.563(15) 1 calc R U P A 1
H19B H 0.054749 0.455798 0.550736 0.204 Uiso 0.563(15) 1 calc R U P A 1
H19C H 0.021191 0.378124 0.540890 0.204 Uiso 0.563(15) 1 calc R U P A 1
C20 C 0.2220(10) 0.3522(9) 0.4914(4) 0.084(3) Uani 0.563(15) 1 d D U P A 1
H20A H 0.293255 0.320487 0.486100 0.126 Uiso 0.563(15) 1 calc R U P A 1
H20B H 0.188099 0.329054 0.468165 0.126 Uiso 0.563(15) 1 calc R U P A 1
H20C H 0.221657 0.406728 0.478011 0.126 Uiso 0.563(15) 1 calc R U P A 1
C21 C 0.1646(13) 0.2650(7) 0.5714(5) 0.090(4) Uani 0.563(15) 1 d D U P A 1
H21A H 0.235629 0.232760 0.566118 0.134 Uiso 0.563(15) 1 calc R U P A 1
H21B H 0.125655 0.261395 0.612555 0.134 Uiso 0.563(15) 1 calc R U P A 1
H21C H 0.132258 0.245237 0.545419 0.134 Uiso 0.563(15) 1 calc R U P A 1
C19X C 0.1028(19) 0.4274(10) 0.5305(12) 0.136(7) Uani 0.437(15) 1 d D U P A 2
H19D H 0.052537 0.459827 0.563002 0.204 Uiso 0.437(15) 1 calc R U P A 2
H19E H 0.149812 0.458249 0.507715 0.204 Uiso 0.437(15) 1 calc R U P A 2
H19F H 0.066620 0.411882 0.504776 0.204 Uiso 0.437(15) 1 calc R U P A 2
C20X C 0.2418(12) 0.3015(14) 0.5088(8) 0.113(6) Uani 0.437(15) 1 d D U P A 2
H20D H 0.206700 0.283262 0.483668 0.169 Uiso 0.437(15) 1 calc R U P A 2
H20E H 0.288601 0.331730 0.484922 0.169 Uiso 0.437(15) 1 calc R U P A 2
H20F H 0.281228 0.255561 0.526562 0.169 Uiso 0.437(15) 1 calc R U P A 2
C21X C 0.0819(14) 0.3116(13) 0.5909(5) 0.098(6) Uani 0.437(15) 1 d D U P A 2
H21D H 0.032418 0.347592 0.621592 0.148 Uiso 0.437(15) 1 calc R U P A 2
H21E H 0.045831 0.298135 0.564222 0.148 Uiso 0.437(15) 1 calc R U P A 2
H21F H 0.114547 0.263047 0.609323 0.148 Uiso 0.437(15) 1 calc R U P A 2
C22 C 0.4512(3) 0.4628(2) 0.58407(15) 0.0415(8) Uani 1 1 d . . . . .
H22A H 0.505323 0.423622 0.598410 0.050 Uiso 1 1 calc R U . . .
H22B H 0.469422 0.457651 0.540600 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4995(3) 0.5563(2) 0.64189(15) 0.0419(8) Uani 1 1 d . . . . .
C24 C 0.4541(3) 0.5451(2) 0.59822(14) 0.0392(7) Uani 1 1 d . . . . .
C25 C 0.4136(3) 0.6104(2) 0.56711(14) 0.0435(8) Uani 1 1 d . . . . .
H25 H 0.381743 0.602866 0.537801 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4178(3) 0.6873(2) 0.57720(15) 0.0474(9) Uani 1 1 d . . . . .
C27 C 0.4607(3) 0.6960(2) 0.62212(15) 0.0464(8) Uani 1 1 d . . . . .
H27 H 0.462871 0.747775 0.630491 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5011(3) 0.6325(2) 0.65567(15) 0.0436(8) Uani 1 1 d . . . . .
C29 C 0.3759(4) 0.7572(2) 0.53961(17) 0.0573(11) Uani 1 1 d . . . . .
C30 C 0.2567(4) 0.7666(4) 0.5470(3) 0.0826(16) Uani 1 1 d . . . . .
H30A H 0.219625 0.773523 0.588863 0.124 Uiso 1 1 calc R U . . .
H30B H 0.247392 0.718878 0.532153 0.124 Uiso 1 1 calc R U . . .
H30C H 0.229495 0.813032 0.524603 0.124 Uiso 1 1 calc R U . . .
C31 C 0.4246(5) 0.7411(3) 0.4747(2) 0.0819(17) Uani 1 1 d . . . . .
H31A H 0.404522 0.789337 0.452032 0.123 Uiso 1 1 calc R U . . .
H31B H 0.401207 0.698399 0.462521 0.123 Uiso 1 1 calc R U . . .
H31C H 0.499813 0.725141 0.467460 0.123 Uiso 1 1 calc R U . . .
C32 C 0.3793(7) 0.8342(3) 0.5579(3) 0.108(3) Uani 1 1 d . . . . .
H32A H 0.451103 0.834946 0.552939 0.162 Uiso 1 1 calc R U . . .
H32B H 0.341273 0.843253 0.599469 0.162 Uiso 1 1 calc R U . . .
H32C H 0.347662 0.876203 0.533570 0.162 Uiso 1 1 calc R U . . .
C33 C 0.5395(3) 0.6488(2) 0.70670(16) 0.0465(8) Uani 1 1 d . . . . .
H33A H 0.579904 0.688771 0.694318 0.056 Uiso 1 1 calc R U . . .
H33B H 0.585893 0.599348 0.717109 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4001(3) 0.6270(2) 0.79494(16) 0.0457(8) Uani 1 1 d . . . . .
C35 C 0.4517(3) 0.6789(2) 0.76070(16) 0.0465(8) Uani 1 1 d . . . . .
C36 C 0.4221(3) 0.7584(2) 0.77781(16) 0.0511(9) Uani 1 1 d . . . . .
H36 H 0.456718 0.794715 0.754521 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3432(4) 0.7858(2) 0.82822(16) 0.0541(10) Uani 1 1 d . . . . .
C38 C 0.2944(3) 0.7306(2) 0.86220(16) 0.0518(9) Uani 1 1 d . . . . .
H38 H 0.240659 0.748184 0.896785 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3222(3) 0.6509(2) 0.84681(15) 0.0478(8) Uani 1 1 d . . . . .
C40 C 0.3155(4) 0.8741(3) 0.84493(18) 0.0642(12) Uani 1 1 d . . . . .
C41 C 0.2927(5) 0.9260(3) 0.7950(2) 0.0780(15) Uani 1 1 d . . . . .
H41A H 0.234194 0.915465 0.784423 0.117 Uiso 1 1 calc R U . . .
H41B H 0.353262 0.915242 0.760963 0.117 Uiso 1 1 calc R U . . .
H41C H 0.275700 0.981754 0.806519 0.117 Uiso 1 1 calc R U . . .
C42 C 0.4141(5) 0.8924(3) 0.8572(3) 0.0814(15) Uani 1 1 d . . . . .
H42A H 0.398558 0.948686 0.866953 0.122 Uiso 1 1 calc R U . . .
H42B H 0.472066 0.880176 0.821828 0.122 Uiso 1 1 calc R U . . .
H42C H 0.432405 0.859672 0.890244 0.122 Uiso 1 1 calc R U . . .
C43 C 0.2342(5) 0.8945(3) 0.9014(2) 0.0851(17) Uani 1 1 d . . . . .
H43A H 0.217975 0.951654 0.908609 0.128 Uiso 1 1 calc R U . . .
H43B H 0.259041 0.864989 0.933927 0.128 Uiso 1 1 calc R U . . .
H43C H 0.171995 0.880435 0.898907 0.128 Uiso 1 1 calc R U . . .
C44 C 0.2730(3) 0.5890(2) 0.88403(16) 0.0502(9) Uani 1 1 d . . . . .
H44A H 0.328278 0.542207 0.889488 0.060 Uiso 1 1 calc R U . . .
H44B H 0.234284 0.611504 0.923507 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3232(7) 0.3794(6) 0.8716(4) 0.109(4) Uani 0.648(6) 1 d . U P B 1
H45A H 0.395480 0.366099 0.874165 0.131 Uiso 0.648(6) 1 calc R U P B 1
H45B H 0.283854 0.414102 0.905940 0.131 Uiso 0.648(6) 1 calc R U P B 1
C46 C 0.2992(11) 0.3161(8) 0.8883(4) 0.117(4) Uani 0.648(6) 1 d . U P B 1
H46A H 0.341611 0.273250 0.860027 0.141 Uiso 0.648(6) 1 calc R U P B 1
H46B H 0.225842 0.322263 0.889931 0.141 Uiso 0.648(6) 1 calc R U P B 1
C47 C 0.3177(10) 0.2927(7) 0.9530(4) 0.133(5) Uani 0.648(6) 1 d . U P B 1
H47A H 0.298712 0.242843 0.966148 0.199 Uiso 0.648(6) 1 calc R U P B 1
H47B H 0.390466 0.286046 0.951159 0.199 Uiso 0.648(6) 1 calc R U P B 1
H47C H 0.274969 0.334945 0.980993 0.199 Uiso 0.648(6) 1 calc R U P B 1
C45X C 0.6617(8) 0.4716(7) 0.6454(5) 0.050(2) Uani 0.352(6) 1 d . U P B 2
H45C H 0.681934 0.522296 0.636597 0.060 Uiso 0.352(6) 1 calc R U P B 2
H45D H 0.696244 0.443068 0.675388 0.060 Uiso 0.352(6) 1 calc R U P B 2
C46X C 0.7020(11) 0.4221(8) 0.5894(6) 0.061(3) Uani 0.352(6) 1 d . U P B 2
H46C H 0.677635 0.453587 0.556924 0.074 Uiso 0.352(6) 1 calc R U P B 2
H46D H 0.674480 0.374514 0.595875 0.074 Uiso 0.352(6) 1 calc R U P B 2
C47X C 0.8194(11) 0.3964(10) 0.5721(7) 0.070(4) Uani 0.352(6) 1 d . U P B 2
H47D H 0.843693 0.364680 0.536017 0.105 Uiso 0.352(6) 1 calc R U P B 2
H47E H 0.846577 0.443552 0.565153 0.105 Uiso 0.352(6) 1 calc R U P B 2
H47F H 0.843426 0.364587 0.604051 0.105 Uiso 0.352(6) 1 calc R U P B 2
C48 C 0.8419(3) 0.2375(2) 0.68428(16) 0.0451(8) Uani 1 1 d . . . . .
C49 C 0.9219(3) 0.2349(2) 0.71028(16) 0.0466(8) Uani 1 1 d . . . . .
C50 C 1.0091(3) 0.1715(2) 0.69679(16) 0.0482(9) Uani 1 1 d . . . . .
H50 H 1.063933 0.169866 0.713910 0.058 Uiso 1 1 calc R U . . .
C51 C 1.0194(3) 0.1104(2) 0.65925(16) 0.0488(9) Uani 1 1 d . . . . .
C52 C 0.9378(3) 0.1143(2) 0.63567(16) 0.0480(8) Uani 1 1 d . . . . .
H52 H 0.942688 0.072883 0.610296 0.058 Uiso 1 1 calc R U . . .
C53 C 0.8490(3) 0.1760(2) 0.64743(15) 0.0440(8) Uani 1 1 d . . . . .
C54 C 1.1178(3) 0.0412(3) 0.6425(2) 0.0600(10) Uani 1 1 d . . . . .
C55 C 1.0893(5) -0.0365(4) 0.6560(4) 0.111(2) Uani 1 1 d . . . . .
H55A H 1.042780 -0.040937 0.632580 0.166 Uiso 1 1 calc R U . . .
H55B H 1.054757 -0.038894 0.698122 0.166 Uiso 1 1 calc R U . . .
H55C H 1.151785 -0.080264 0.646234 0.166 Uiso 1 1 calc R U . . .
C56 C 1.1677(6) 0.0474(5) 0.5770(3) 0.128(3) Uani 1 1 d . . . . .
H56A H 1.116149 0.052404 0.554876 0.192 Uiso 1 1 calc R U . . .
H56B H 1.223678 -0.000442 0.564281 0.192 Uiso 1 1 calc R U . . .
H56C H 1.195617 0.094142 0.569660 0.192 Uiso 1 1 calc R U . . .
C57 C 1.1951(5) 0.0441(4) 0.6755(4) 0.115(3) Uani 1 1 d . . . . .
H57A H 1.258921 0.003026 0.660345 0.172 Uiso 1 1 calc R U . . .
H57B H 1.167165 0.034771 0.717611 0.172 Uiso 1 1 calc R U . . .
H57C H 1.209695 0.096417 0.670041 0.172 Uiso 1 1 calc R U . . .
C58 C 0.9148(3) 0.2964(3) 0.75480(17) 0.0505(9) Uani 1 1 d . . . . .
H58A H 0.981235 0.311042 0.746039 0.061 Uiso 1 1 calc R U . . .
H58B H 0.860704 0.344913 0.750901 0.061 Uiso 1 1 calc R U . . .
C59 C 0.7892(3) 0.2622(2) 0.84514(16) 0.0452(8) Uani 1 1 d . . . . .
C60 C 0.8898(3) 0.2655(2) 0.81739(17) 0.0499(9) Uani 1 1 d . . . . .
C61 C 0.9645(3) 0.2383(3) 0.84851(17) 0.0528(9) Uani 1 1 d . . . . .
H61 H 1.033935 0.238497 0.829624 0.063 Uiso 1 1 calc R U . . .
C62 C 0.9404(3) 0.2107(3) 0.90660(18) 0.0545(10) Uani 1 1 d . . . . .
C63 C 0.8379(3) 0.2121(3) 0.93319(17) 0.0513(9) Uani 1 1 d . . . . .
H63 H 0.819944 0.194939 0.973066 0.062 Uiso 1 1 calc R U . . .
C64 C 0.7605(3) 0.2375(2) 0.90390(16) 0.0454(8) Uani 1 1 d . . . . .
C65 C 1.0220(4) 0.1783(3) 0.9407(2) 0.0668(12) Uani 1 1 d . . . . .
C66 C 1.0185(5) 0.0923(4) 0.9626(2) 0.0823(16) Uani 1 1 d . . . . .
H66A H 1.029041 0.058863 0.928718 0.123 Uiso 1 1 calc R U . . .
H66B H 0.951233 0.093497 0.990060 0.123 Uiso 1 1 calc R U . . .
H66C H 1.072971 0.070509 0.982706 0.123 Uiso 1 1 calc R U . . .
C67 C 1.1287(4) 0.1754(6) 0.9033(3) 0.123(3) Uani 1 1 d . . . . .
H67A H 1.136845 0.229511 0.895748 0.184 Uiso 1 1 calc R U . . .
H67B H 1.139836 0.149446 0.865780 0.184 Uiso 1 1 calc R U . . .
H67C H 1.179218 0.145239 0.924054 0.184 Uiso 1 1 calc R U . . .
C68 C 0.9961(5) 0.2299(4) 0.9955(3) 0.0889(18) Uani 1 1 d . . . . .
H68A H 1.050255 0.211661 1.016276 0.133 Uiso 1 1 calc R U . . .
H68B H 0.929910 0.225584 1.021833 0.133 Uiso 1 1 calc R U . . .
H68C H 0.991500 0.285368 0.983329 0.133 Uiso 1 1 calc R U . . .
C69 C 0.6497(3) 0.2364(2) 0.93288(16) 0.0469(8) Uani 1 1 d . . . . .
H69A H 0.638477 0.233933 0.976277 0.056 Uiso 1 1 calc R U . . .
H69B H 0.603177 0.286181 0.923071 0.056 Uiso 1 1 calc R U . . .
C70 C 0.5701(3) 0.1723(2) 0.86894(15) 0.0419(8) Uani 1 1 d . . . . .
C71 C 0.6232(3) 0.1661(2) 0.91273(15) 0.0434(8) Uani 1 1 d . . . . .
C72 C 0.6550(3) 0.0913(2) 0.93660(16) 0.0472(8) Uani 1 1 d . . . . .
H72 H 0.689670 0.086412 0.966810 0.057 Uiso 1 1 calc R U . . .
C73 C 0.6383(3) 0.0230(2) 0.91817(16) 0.0473(8) Uani 1 1 d . . . . .
C74 C 0.5893(3) 0.0315(2) 0.87271(16) 0.0462(8) Uani 1 1 d . . . . .
H74 H 0.579467 -0.014206 0.858129 0.055 Uiso 1 1 calc R U . . .
C75 C 0.5546(3) 0.1057(2) 0.84822(15) 0.0424(8) Uani 1 1 d . . . . .
C76 C 0.6772(4) -0.0582(2) 0.94552(19) 0.0582(10) Uani 1 1 d . . . . .
C77 C 0.6498(4) -0.0514(3) 1.01319(19) 0.0652(12) Uani 1 1 d . . . . .
H77A H 0.667876 -0.104388 1.030528 0.098 Uiso 1 1 calc R U . . .
H77B H 0.575731 -0.027621 1.028226 0.098 Uiso 1 1 calc R U . . .
H77C H 0.688401 -0.017893 1.023883 0.098 Uiso 1 1 calc R U . . .
C78 C 0.6291(5) -0.1212(3) 0.9312(2) 0.0785(15) Uani 1 1 d . . . . .
H78A H 0.650575 -0.130410 0.888547 0.118 Uiso 1 1 calc R U . . .
H78B H 0.553817 -0.102580 0.944209 0.118 Uiso 1 1 calc R U . . .
H78C H 0.652143 -0.170797 0.951760 0.118 Uiso 1 1 calc R U . . .
C79 C 0.7932(4) -0.0852(3) 0.9229(2) 0.0754(14) Uani 1 1 d . . . . .
H79A H 0.824425 -0.048383 0.936386 0.113 Uiso 1 1 calc R U . . .
H79B H 0.812367 -0.085935 0.879601 0.113 Uiso 1 1 calc R U . . .
H79C H 0.817957 -0.138612 0.937872 0.113 Uiso 1 1 calc R U . . .
C80 C 0.4992(3) 0.1107(2) 0.79993(15) 0.0445(8) Uani 1 1 d . . . . .
H80A H 0.452149 0.075330 0.810696 0.053 Uiso 1 1 calc R U . . .
H80B H 0.456427 0.165702 0.798451 0.053 Uiso 1 1 calc R U . . .
C81 C 0.6425(3) 0.1304(2) 0.71206(15) 0.0422(8) Uani 1 1 d . . . . .
C82 C 0.5700(3) 0.0884(2) 0.73863(15) 0.0426(8) Uani 1 1 d . . . . .
C83 C 0.5589(3) 0.0290(2) 0.70599(16) 0.0485(9) Uani 1 1 d . . . . .
H83 H 0.511203 -0.001188 0.724286 0.058 Uiso 1 1 calc R U . . .
C84 C 0.6153(3) 0.0126(2) 0.64780(17) 0.0511(9) Uani 1 1 d . . . . .
C85 C 0.6823(3) 0.0599(2) 0.62162(16) 0.0474(8) Uani 1 1 d . . . . .
H85 H 0.719364 0.051264 0.581356 0.057 Uiso 1 1 calc R U . . .
C86 C 0.6967(3) 0.1188(2) 0.65216(15) 0.0440(8) Uani 1 1 d . . . . .
C87 C 0.6031(4) -0.0526(3) 0.61186(18) 0.0628(11) Uani 1 1 d . . . . .
C88 C 0.5465(6) -0.1073(4) 0.6488(2) 0.094(2) Uani 1 1 d . . . . .
H88A H 0.475216 -0.078087 0.666564 0.141 Uiso 1 1 calc R U . . .
H88B H 0.580036 -0.129815 0.680143 0.141 Uiso 1 1 calc R U . . .
H88C H 0.546913 -0.150280 0.624275 0.141 Uiso 1 1 calc R U . . .
C89 C 0.7150(6) -0.1102(4) 0.5857(3) 0.101(2) Uani 1 1 d . . . . .
H89A H 0.709944 -0.149478 0.559808 0.152 Uiso 1 1 calc R U . . .
H89B H 0.742010 -0.137537 0.618207 0.152 Uiso 1 1 calc R U . . .
H89C H 0.761447 -0.078881 0.563080 0.152 Uiso 1 1 calc R U . . .
C90 C 0.5613(8) -0.0184(4) 0.5613(3) 0.119(3) Uani 1 1 d . . . . .
H90A H 0.568911 -0.060985 0.534401 0.178 Uiso 1 1 calc R U . . .
H90B H 0.599197 0.019638 0.540256 0.178 Uiso 1 1 calc R U . . .
H90C H 0.488164 0.008863 0.575818 0.178 Uiso 1 1 calc R U . . .
C91 C 0.7612(3) 0.1746(2) 0.62128(16) 0.0467(8) Uani 1 1 d . . . . .
H91A H 0.715666 0.229026 0.622580 0.056 Uiso 1 1 calc R U . . .
H91B H 0.790280 0.159068 0.579285 0.056 Uiso 1 1 calc R U . . .
C92 C 0.7655(4) 0.3719(3) 0.6600(2) 0.0424(13) Uani 0.648(6) 1 d D U P B 1
H92A H 0.834582 0.378993 0.657510 0.051 Uiso 0.648(6) 1 calc R U P B 1
H92B H 0.713862 0.418646 0.680622 0.051 Uiso 0.648(6) 1 calc R U P B 1
C93 C 0.7544(5) 0.3706(4) 0.5980(3) 0.0522(15) Uani 0.648(6) 1 d D U P B 1
H93A H 0.686408 0.361961 0.599469 0.063 Uiso 0.648(6) 1 calc R U P B 1
H93B H 0.808522 0.326351 0.575701 0.063 Uiso 0.648(6) 1 calc R U P B 1
C94 C 0.7638(6) 0.4489(5) 0.5669(3) 0.0615(18) Uani 0.648(6) 1 d D U P B 1
H94A H 0.756475 0.447499 0.526742 0.092 Uiso 0.648(6) 1 calc R U P B 1
H94B H 0.709566 0.492525 0.588764 0.092 Uiso 0.648(6) 1 calc R U P B 1
H94C H 0.831445 0.456984 0.565042 0.092 Uiso 0.648(6) 1 calc R U P B 1
C92X C 0.4327(11) 0.3008(9) 0.8936(6) 0.073(4) Uani 0.352(6) 1 d D U P B 2
H92C H 0.392567 0.260446 0.902083 0.088 Uiso 0.352(6) 1 calc R U P B 2
H92D H 0.465379 0.294459 0.926708 0.088 Uiso 0.352(6) 1 calc R U P B 2
C93X C 0.3373(10) 0.3757(7) 0.9210(5) 0.062(3) Uani 0.352(6) 1 d D U P B 2
H93C H 0.347761 0.397983 0.955645 0.074 Uiso 0.352(6) 1 calc R U P B 2
H93D H 0.327183 0.418093 0.891218 0.074 Uiso 0.352(6) 1 calc R U P B 2
C94X C 0.2480(12) 0.3379(11) 0.9386(8) 0.096(5) Uani 0.352(6) 1 d D U P B 2
H94D H 0.184582 0.378122 0.956162 0.143 Uiso 0.352(6) 1 calc R U P B 2
H94E H 0.240457 0.315498 0.903664 0.143 Uiso 0.352(6) 1 calc R U P B 2
H94F H 0.260852 0.295565 0.967524 0.143 Uiso 0.352(6) 1 calc R U P B 2
N1 N 0.6833(6) -0.1808(5) 0.7644(3) 0.131(2) Uani 1 1 d D U . . .
C95 C 0.7380(6) -0.1392(4) 0.7492(3) 0.0981(18) Uani 1 1 d D U . . .
C96 C 0.8076(7) -0.0873(5) 0.7296(4) 0.123(3) Uani 1 1 d D U . . .
H96A H 0.876641 -0.115555 0.733083 0.184 Uiso 1 1 calc R U . . .
H96B H 0.781962 -0.039614 0.754166 0.184 Uiso 1 1 calc R U . . .
H96C H 0.810977 -0.071980 0.688269 0.184 Uiso 1 1 calc R U . . .
N2 N 1.0118(7) -0.0599(8) 0.8200(5) 0.110(4) Uani 0.5 1 d D U P . .
C97 C 0.9486(7) -0.0018(7) 0.8153(4) 0.074(2) Uani 0.5 1 d D U P . .
C98 C 0.8654(7) 0.0630(4) 0.8028(4) 0.070(3) Uani 0.5 1 d D U P . .
H98A H 0.874907 0.068499 0.760016 0.105 Uiso 0.5 1 calc R U P . .
H98B H 0.866608 0.112636 0.818937 0.105 Uiso 0.5 1 calc R U P . .
H98C H 0.798942 0.050996 0.821100 0.105 Uiso 0.5 1 calc R U P . .
N3 N 0.6113(7) 0.5086(6) 0.8428(5) 0.156(4) Uani 0.8 1 d D U P C 1
C99 C 0.5958(9) 0.5803(6) 0.8548(6) 0.137(4) Uani 0.8 1 d D U P C 1
C100 C 0.5733(7) 0.6646(5) 0.8750(5) 0.112(3) Uani 0.8 1 d D U P C 1
H10D H 0.507488 0.695298 0.868167 0.167 Uiso 0.8 1 calc R U P C 1
H10E H 0.628497 0.688512 0.852770 0.167 Uiso 0.8 1 calc R U P C 1
H10F H 0.569258 0.664824 0.917229 0.167 Uiso 0.8 1 calc R U P C 1
N4 N 0.2514(4) 0.1921(3) 0.7497(2) 0.0941(15) Uani 1 1 d D . . D 1
C101 C 0.3113(4) 0.1955(3) 0.7062(2) 0.0643(11) Uani 1 1 d D . . D 1
C102 C 0.3873(4) 0.1994(3) 0.65029(18) 0.0600(10) Uani 1 1 d D . . D 1
H10G H 0.377275 0.168121 0.620597 0.090 Uiso 1 1 calc R U . D 1
H10H H 0.456824 0.178020 0.655609 0.090 Uiso 1 1 calc R U . D 1
H10I H 0.378934 0.254829 0.637101 0.090 Uiso 1 1 calc R U . D 1
N5 N 0.0903(15) 0.6414(19) 0.6450(8) 0.328(15) Uani 0.667(10) 1 d D U P E 1
C103 C 0.1423(12) 0.6660(14) 0.6717(7) 0.193(8) Uani 0.667(10) 1 d D U P E 1
C104 C 0.2159(5) 0.6592(5) 0.7075(3) 0.070(2) Uani 0.667(10) 1 d D U P E 1
H10J H 0.213352 0.613600 0.734308 0.105 Uiso 0.667(10) 1 calc R U P E 1
H10K H 0.197737 0.707789 0.730635 0.105 Uiso 0.667(10) 1 calc R U P E 1
H10L H 0.285737 0.651849 0.681513 0.105 Uiso 0.667(10) 1 calc R U P E 1
N5X N 0.0457(17) 0.7673(15) 0.6784(10) 0.132(8) Uani 0.333(10) 1 d D U P E 2
C10X C 0.1006(19) 0.756(2) 0.7098(11) 0.135(8) Uani 0.333(10) 1 d D U P E 2
C10Y C 0.1847(19) 0.737(2) 0.7386(12) 0.147(11) Uani 0.333(10) 1 d D U P E 2
H10M H 0.225460 0.682370 0.729519 0.220 Uiso 0.333(10) 1 calc R U P E 2
H10N H 0.156060 0.742965 0.781448 0.220 Uiso 0.333(10) 1 calc R U P E 2
H10O H 0.228822 0.773521 0.724311 0.220 Uiso 0.333(10) 1 calc R U P E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O4 1.780(3) . ?
Ti1 O2 1.818(3) . ?
Ti1 O9 1.979(2) . ?
Ti1 O3 2.004(3) . ?
Ti1 O1 2.191(3) . ?
Ti1 Cl1 2.5167(10) . ?
Ti2 O6 1.779(3) . ?
Ti2 O8 1.813(3) . ?
Ti2 O9 1.995(3) . ?
Ti2 O7 1.998(3) . ?
Ti2 O5 2.211(3) . ?
Ti2 Cl1 2.5206(10) . ?
O1 C1 1.399(5) . ?
O1 C45 1.494(7) . ?
O2 C12 1.344(4) . ?
O3 C23 1.389(4) . ?
O3 C45X 1.581(11) . ?
O4 C34 1.359(4) . ?
O5 C48 1.394(4) . ?
O5 C92 1.494(6) . ?
O6 C59 1.353(4) . ?
O7 C70 1.392(4) . ?
O7 C92X 1.678(13) . ?
O8 C81 1.352(4) . ?
O9 H9 0.9500 . ?
C1 C2 1.378(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.396(6) . ?
C2 C11 1.521(6) . ?
C3 C4 1.400(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(8) . ?
C4 C7 1.521(7) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C44 1.503(6) . ?
C7 C9 1.424(10) . ?
C7 C8 1.437(10) . ?
C7 C10 1.744(14) . ?
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 1.519(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(5) . ?
C12 C17 1.411(5) . ?
C13 C14 1.395(6) . ?
C14 C15 1.397(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 C18 1.536(6) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.517(5) . ?
C18 C20X 1.470(13) . ?
C18 C19 1.507(11) . ?
C18 C20 1.507(10) . ?
C18 C21X 1.538(11) . ?
C18 C19X 1.539(12) . ?
C18 C21 1.548(10) . ?
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 1.514(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.395(5) . ?
C23 C28 1.401(5) . ?
C24 C25 1.383(5) . ?
C25 C26 1.402(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 C29 1.533(5) . ?
C27 C28 1.395(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.515(5) . ?
C29 C32 1.460(7) . ?
C29 C31 1.508(6) . ?
C29 C30 1.589(8) . ?
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 1.519(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.382(6) . ?
C34 C39 1.401(5) . ?
C35 C36 1.398(5) . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(6) . ?
C37 C40 1.543(6) . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.528(5) . ?
C40 C41 1.480(6) . ?
C40 C43 1.490(6) . ?
C40 C42 1.595(8) . ?
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 1.245(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.617(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45X C46X 1.522(17) . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C46X C47X 1.52(2) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C47X H47D 0.9800 . ?
C47X H47E 0.9800 . ?
C47X H47F 0.9800 . ?
C48 C53 1.399(5) . ?
C48 C49 1.400(5) . ?
C49 C50 1.390(6) . ?
C49 C58 1.524(6) . ?
C50 C51 1.392(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(6) . ?
C51 C54 1.547(6) . ?
C52 C53 1.386(5) . ?
C52 H52 0.9500 . ?
C53 C91 1.519(5) . ?
C54 C55 1.501(8) . ?
C54 C57 1.503(8) . ?
C54 C56 1.518(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.511(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.392(6) . ?
C59 C64 1.400(5) . ?
C60 C61 1.395(6) . ?
C61 C62 1.397(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(6) . ?
C62 C65 1.531(6) . ?
C63 C64 1.393(5) . ?
C63 H63 0.9500 . ?
C64 C69 1.515(5) . ?
C65 C67 1.499(8) . ?
C65 C68 1.535(7) . ?
C65 C66 1.559(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.515(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C75 1.386(5) . ?
C70 C71 1.406(5) . ?
C71 C72 1.392(5) . ?
C72 C73 1.395(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(5) . ?
C73 C76 1.538(5) . ?
C74 C75 1.396(5) . ?
C74 H74 0.9500 . ?
C75 C80 1.524(5) . ?
C76 C79 1.512(7) . ?
C76 C78 1.532(7) . ?
C76 C77 1.540(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.522(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.392(5) . ?
C81 C86 1.408(5) . ?
C82 C83 1.402(5) . ?
C83 C84 1.389(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.399(6) . ?
C84 C87 1.540(6) . ?
C85 C86 1.386(5) . ?
C85 H85 0.9500 . ?
C86 C91 1.514(5) . ?
C87 C90 1.482(7) . ?
C87 C88 1.482(7) . ?
C87 C89 1.600(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.510(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.521(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C92X C93X 1.623(14) . ?
C92X H92C 0.9900 . ?
C92X H92D 0.9900 . ?
C93X C94X 1.508(16) . ?
C93X H93C 0.9900 . ?
C93X H93D 0.9900 . ?
C94X H94D 0.9800 . ?
C94X H94E 0.9800 . ?
C94X H94F 0.9800 . ?
N1 C95 1.161(8) . ?
C95 C96 1.463(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N2 C97 1.175(11) . ?
C97 C98 1.465(11) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N3 C99 1.254(11) . ?
C99 C100 1.509(10) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N4 C101 1.140(6) . ?
C101 C102 1.459(6) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N5 C103 1.248(14) . ?
C103 C104 1.474(12) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
N5X C10X 1.172(14) . ?
C10X C10Y 1.462(14) . ?
C10Y H10M 0.9800 . ?
C10Y H10N 0.9800 . ?
C10Y H10O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ti1 O2 104.92(12) . . ?
O4 Ti1 O9 95.97(11) . . ?
O2 Ti1 O9 158.42(11) . . ?
O4 Ti1 O3 89.85(12) . . ?
O2 Ti1 O3 88.98(11) . . ?
O9 Ti1 O3 96.53(10) . . ?
O4 Ti1 O1 84.10(12) . . ?
O2 Ti1 O1 83.40(10) . . ?
O9 Ti1 O1 93.59(10) . . ?
O3 Ti1 O1 168.71(10) . . ?
O4 Ti1 Cl1 169.64(9) . . ?
O2 Ti1 Cl1 84.70(8) . . ?
O9 Ti1 Cl1 74.12(8) . . ?
O3 Ti1 Cl1 94.19(8) . . ?
O1 Ti1 Cl1 93.39(8) . . ?
O6 Ti2 O8 107.03(12) . . ?
O6 Ti2 O9 94.44(12) . . ?
O8 Ti2 O9 157.78(11) . . ?
O6 Ti2 O7 90.58(12) . . ?
O8 Ti2 O7 88.38(11) . . ?
O9 Ti2 O7 97.29(10) . . ?
O6 Ti2 O5 83.99(11) . . ?
O8 Ti2 O5 82.97(11) . . ?
O9 Ti2 O5 93.87(10) . . ?
O7 Ti2 O5 167.95(10) . . ?
O6 Ti2 Cl1 167.35(10) . . ?
O8 Ti2 Cl1 84.34(8) . . ?
O9 Ti2 Cl1 73.77(7) . . ?
O7 Ti2 Cl1 95.36(8) . . ?
O5 Ti2 Cl1 92.13(7) . . ?
Ti1 Cl1 Ti2 88.24(3) . . ?
C1 O1 C45 111.4(4) . . ?
C1 O1 Ti1 116.0(2) . . ?
C45 O1 Ti1 132.6(3) . . ?
C12 O2 Ti1 148.8(2) . . ?
C23 O3 C45X 105.7(5) . . ?
C23 O3 Ti1 118.7(2) . . ?
C45X O3 Ti1 134.7(4) . . ?
C34 O4 Ti1 167.7(2) . . ?
C48 O5 C92 112.5(3) . . ?
C48 O5 Ti2 116.3(2) . . ?
C92 O5 Ti2 130.5(3) . . ?
C59 O6 Ti2 163.6(3) . . ?
C70 O7 C92X 110.0(5) . . ?
C70 O7 Ti2 119.0(2) . . ?
C92X O7 Ti2 128.5(5) . . ?
C81 O8 Ti2 150.2(2) . . ?
Ti1 O9 Ti2 123.87(13) . . ?
Ti1 O9 H9 118.1 . . ?
Ti2 O9 H9 118.1 . . ?
C2 C1 O1 119.2(4) . . ?
C2 C1 C6 121.3(4) . . ?
O1 C1 C6 119.4(4) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 C11 122.6(4) . . ?
C3 C2 C11 118.7(4) . . ?
C2 C3 C4 122.3(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C7 121.2(6) . . ?
C3 C4 C7 122.1(6) . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C44 118.8(4) . . ?
C1 C6 C44 123.6(4) . . ?
C9 C7 C8 123.0(7) . . ?
C9 C7 C4 113.9(6) . . ?
C8 C7 C4 114.1(6) . . ?
C9 C7 C10 92.9(8) . . ?
C8 C7 C10 101.8(7) . . ?
C4 C7 C10 105.9(6) . . ?
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 C2 115.2(4) . . ?
C13 C11 H11A 108.5 . . ?
C2 C11 H11A 108.5 . . ?
C13 C11 H11B 108.5 . . ?
C2 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O2 C12 C13 119.7(3) . . ?
O2 C12 C17 119.6(3) . . ?
C13 C12 C17 120.6(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C11 122.3(4) . . ?
C12 C13 C11 119.3(3) . . ?
C13 C14 C15 122.9(4) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 116.9(4) . . ?
C16 C15 C18 121.5(4) . . ?
C14 C15 C18 121.6(4) . . ?
C17 C16 C15 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 C22 121.5(3) . . ?
C12 C17 C22 119.7(3) . . ?
C19 C18 C20 109.7(9) . . ?
C20X C18 C15 111.4(7) . . ?
C19 C18 C15 110.3(7) . . ?
C20 C18 C15 113.5(6) . . ?
C20X C18 C21X 112.2(10) . . ?
C15 C18 C21X 111.6(5) . . ?
C20X C18 C19X 111.9(12) . . ?
C15 C18 C19X 105.6(9) . . ?
C21X C18 C19X 103.6(12) . . ?
C19 C18 C21 108.8(10) . . ?
C20 C18 C21 105.4(7) . . ?
C15 C18 C21 109.1(5) . . ?
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 . . ?
C24 C22 C17 116.7(3) . . ?
C24 C22 H22A 108.1 . . ?
C17 C22 H22A 108.1 . . ?
C24 C22 H22B 108.1 . . ?
C17 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
O3 C23 C24 119.4(3) . . ?
O3 C23 C28 119.6(3) . . ?
C24 C23 C28 121.0(3) . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 C22 120.4(3) . . ?
C23 C24 C22 120.8(3) . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C29 122.8(3) . . ?
C25 C26 C29 120.4(3) . . ?
C26 C27 C28 123.2(3) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C23 117.7(3) . . ?
C27 C28 C33 119.2(3) . . ?
C23 C28 C33 123.0(3) . . ?
C32 C29 C31 113.3(5) . . ?
C32 C29 C26 114.0(4) . . ?
C31 C29 C26 111.1(3) . . ?
C32 C29 C30 103.6(5) . . ?
C31 C29 C30 104.2(4) . . ?
C26 C29 C30 109.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 112.0(3) . . ?
C28 C33 H33A 109.2 . . ?
C35 C33 H33A 109.2 . . ?
C28 C33 H33B 109.2 . . ?
C35 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 119.7(3) . . ?
O4 C34 C39 118.1(3) . . ?
C35 C34 C39 122.2(3) . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 C33 120.1(3) . . ?
C36 C35 C33 121.6(4) . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 117.9(4) . . ?
C36 C37 C40 118.9(4) . . ?
C38 C37 C40 123.1(4) . . ?
C39 C38 C37 122.0(4) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C34 117.8(4) . . ?
C38 C39 C44 123.2(3) . . ?
C34 C39 C44 119.1(3) . . ?
C41 C40 C43 113.4(5) . . ?
C41 C40 C37 110.9(4) . . ?
C43 C40 C37 113.5(4) . . ?
C41 C40 C42 106.0(5) . . ?
C43 C40 C42 104.1(4) . . ?
C37 C40 C42 108.3(4) . . ?
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 . . ?
C6 C44 C39 113.3(3) . . ?
C6 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C6 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 O1 142.3(12) . . ?
C46 C45 H45A 101.4 . . ?
O1 C45 H45A 101.4 . . ?
C46 C45 H45B 101.4 . . ?
O1 C45 H45B 101.4 . . ?
H45A C45 H45B 104.6 . . ?
C45 C46 C47 109.6(11) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46X C45X O3 115.5(9) . . ?
C46X C45X H45C 108.4 . . ?
O3 C45X H45C 108.4 . . ?
C46X C45X H45D 108.4 . . ?
O3 C45X H45D 108.4 . . ?
H45C C45X H45D 107.5 . . ?
C45X C46X C47X 110.8(12) . . ?
C45X C46X H46C 109.5 . . ?
C47X C46X H46C 109.5 . . ?
C45X C46X H46D 109.5 . . ?
C47X C46X H46D 109.5 . . ?
H46C C46X H46D 108.1 . . ?
C46X C47X H47D 109.5 . . ?
C46X C47X H47E 109.5 . . ?
H47D C47X H47E 109.5 . . ?
C46X C47X H47F 109.5 . . ?
H47D C47X H47F 109.5 . . ?
H47E C47X H47F 109.5 . . ?
O5 C48 C53 119.1(3) . . ?
O5 C48 C49 120.6(3) . . ?
C53 C48 C49 120.3(3) . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 C58 119.0(3) . . ?
C48 C49 C58 122.7(4) . . ?
C49 C50 C51 122.8(4) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C52 C51 C50 117.1(4) . . ?
C52 C51 C54 120.1(4) . . ?
C50 C51 C54 122.9(4) . . ?
C51 C52 C53 122.8(4) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 H52 118.6 . . ?
C52 C53 C48 118.8(3) . . ?
C52 C53 C91 119.6(4) . . ?
C48 C53 C91 121.6(3) . . ?
C55 C54 C57 108.5(5) . . ?
C55 C54 C56 110.2(6) . . ?
C57 C54 C56 108.0(6) . . ?
C55 C54 C51 109.5(4) . . ?
C57 C54 C51 112.3(4) . . ?
C56 C54 C51 108.3(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C49 111.7(3) . . ?
C60 C58 H58A 109.3 . . ?
C49 C58 H58A 109.3 . . ?
C60 C58 H58B 109.3 . . ?
C49 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
O6 C59 C60 118.8(3) . . ?
O6 C59 C64 119.2(3) . . ?
C60 C59 C64 122.0(3) . . ?
C59 C60 C61 118.1(4) . . ?
C59 C60 C58 119.4(3) . . ?
C61 C60 C58 122.5(4) . . ?
C60 C61 C62 122.0(4) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C63 C62 C61 117.6(4) . . ?
C63 C62 C65 119.8(4) . . ?
C61 C62 C65 122.6(4) . . ?
C62 C63 C64 122.9(4) . . ?
C62 C63 H63 118.6 . . ?
C64 C63 H63 118.6 . . ?
C63 C64 C59 117.3(4) . . ?
C63 C64 C69 122.3(3) . . ?
C59 C64 C69 120.4(3) . . ?
C67 C65 C62 112.1(4) . . ?
C67 C65 C68 110.7(5) . . ?
C62 C65 C68 108.9(4) . . ?
C67 C65 C66 108.1(5) . . ?
C62 C65 C66 109.4(4) . . ?
C68 C65 C66 107.6(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C69 C64 111.6(3) . . ?
C71 C69 H69A 109.3 . . ?
C64 C69 H69A 109.3 . . ?
C71 C69 H69B 109.3 . . ?
C64 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C75 C70 O7 119.4(3) . . ?
C75 C70 C71 121.1(3) . . ?
O7 C70 C71 119.4(3) . . ?
C72 C71 C70 117.6(3) . . ?
C72 C71 C69 119.6(3) . . ?
C70 C71 C69 122.8(3) . . ?
C71 C72 C73 123.0(3) . . ?
C71 C72 H72 118.5 . . ?
C73 C72 H72 118.5 . . ?
C72 C73 C74 117.3(3) . . ?
C72 C73 C76 120.4(3) . . ?
C74 C73 C76 122.2(4) . . ?
C75 C74 C73 121.6(4) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C70 C75 C74 119.3(3) . . ?
C70 C75 C80 122.0(3) . . ?
C74 C75 C80 118.7(3) . . ?
C79 C76 C78 109.5(4) . . ?
C79 C76 C73 109.1(4) . . ?
C78 C76 C73 112.2(3) . . ?
C79 C76 C77 108.3(4) . . ?
C78 C76 C77 107.6(4) . . ?
C73 C76 C77 110.0(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 C75 114.7(3) . . ?
C82 C80 H80A 108.6 . . ?
C75 C80 H80A 108.6 . . ?
C82 C80 H80B 108.6 . . ?
C75 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?
O8 C81 C82 120.3(3) . . ?
O8 C81 C86 118.8(3) . . ?
C82 C81 C86 120.8(3) . . ?
C81 C82 C83 118.4(3) . . ?
C81 C82 C80 120.5(3) . . ?
C83 C82 C80 120.9(3) . . ?
C84 C83 C82 122.3(4) . . ?
C84 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C83 C84 C85 117.3(4) . . ?
C83 C84 C87 122.4(4) . . ?
C85 C84 C87 120.3(4) . . ?
C86 C85 C84 122.5(4) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C81 118.3(3) . . ?
C85 C86 C91 121.4(3) . . ?
C81 C86 C91 120.0(3) . . ?
C90 C87 C88 113.6(5) . . ?
C90 C87 C84 111.3(4) . . ?
C88 C87 C84 113.1(4) . . ?
C90 C87 C89 107.6(5) . . ?
C88 C87 C89 102.4(5) . . ?
C84 C87 C89 108.0(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C86 C91 C53 114.6(3) . . ?
C86 C91 H91A 108.6 . . ?
C53 C91 H91A 108.6 . . ?
C86 C91 H91B 108.6 . . ?
C53 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
O5 C92 C93 115.5(5) . . ?
O5 C92 H92A 108.4 . . ?
C93 C92 H92A 108.4 . . ?
O5 C92 H92B 108.4 . . ?
C93 C92 H92B 108.4 . . ?
H92A C92 H92B 107.5 . . ?
C92 C93 C94 110.1(6) . . ?
C92 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
C92 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93X C92X O7 159.3(10) . . ?
C93X C92X H92C 96.4 . . ?
O7 C92X H92C 96.4 . . ?
C93X C92X H92D 96.4 . . ?
O7 C92X H92D 96.4 . . ?
H92C C92X H92D 103.4 . . ?
C94X C93X C92X 101.8(11) . . ?
C94X C93X H93C 111.4 . . ?
C92X C93X H93C 111.4 . . ?
C94X C93X H93D 111.4 . . ?
C92X C93X H93D 111.4 . . ?
H93C C93X H93D 109.3 . . ?
C93X C94X H94D 109.5 . . ?
C93X C94X H94E 109.5 . . ?
H94D C94X H94E 109.5 . . ?
C93X C94X H94F 109.5 . . ?
H94D C94X H94F 109.5 . . ?
H94E C94X H94F 109.5 . . ?
N1 C95 C96 179.4(11) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N2 C97 C98 170.4(12) . . ?
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 . . ?
N3 C99 C100 174.8(14) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N4 C101 C102 179.4(6) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N5 C103 C104 156(2) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N5X C10X C10Y 169(3) . . ?
C10X C10Y H10M 109.5 . . ?
C10X C10Y H10N 109.5 . . ?
H10M C10Y H10N 109.5 . . ?
C10X C10Y H10O 109.5 . . ?
H10M C10Y H10O 109.5 . . ?
H10N C10Y H10O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ti1 O2 C12 177.8(4) . . . . ?
O9 Ti1 O2 C12 -17.1(6) . . . . ?
O3 Ti1 O2 C12 88.2(4) . . . . ?
O1 Ti1 O2 C12 -100.2(4) . . . . ?
Cl1 Ti1 O2 C12 -6.1(4) . . . . ?
O2 Ti1 O4 C34 -25.5(13) . . . . ?
O9 Ti1 O4 C34 159.9(13) . . . . ?
O3 Ti1 O4 C34 63.4(13) . . . . ?
O1 Ti1 O4 C34 -107.1(13) . . . . ?
Cl1 Ti1 O4 C34 176.5(9) . . . . ?
O8 Ti2 O6 C59 -19.7(10) . . . . ?
O9 Ti2 O6 C59 166.2(9) . . . . ?
O7 Ti2 O6 C59 68.8(9) . . . . ?
O5 Ti2 O6 C59 -100.4(9) . . . . ?
Cl1 Ti2 O6 C59 -173.0(7) . . . . ?
O6 Ti2 O8 C81 177.9(4) . . . . ?
O9 Ti2 O8 C81 -17.7(7) . . . . ?
O7 Ti2 O8 C81 87.7(5) . . . . ?
O5 Ti2 O8 C81 -100.7(5) . . . . ?
Cl1 Ti2 O8 C81 -7.8(5) . . . . ?
C45 O1 C1 C2 -91.3(7) . . . . ?
Ti1 O1 C1 C2 88.0(4) . . . . ?
C45 O1 C1 C6 91.4(7) . . . . ?
Ti1 O1 C1 C6 -89.3(3) . . . . ?
O1 C1 C2 C3 179.8(4) . . . . ?
C6 C1 C2 C3 -2.9(6) . . . . ?
O1 C1 C2 C11 -0.7(5) . . . . ?
C6 C1 C2 C11 176.5(3) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C11 C2 C3 C4 -178.2(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C7 -179.1(5) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C7 C4 C5 C6 179.5(5) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C44 176.3(4) . . . . ?
C2 C1 C6 C5 3.2(5) . . . . ?
O1 C1 C6 C5 -179.5(3) . . . . ?
C2 C1 C6 C44 -174.9(3) . . . . ?
O1 C1 C6 C44 2.3(5) . . . . ?
C5 C4 C7 C9 -49.4(11) . . . . ?
C3 C4 C7 C9 129.7(8) . . . . ?
C5 C4 C7 C8 162.2(7) . . . . ?
C3 C4 C7 C8 -18.7(10) . . . . ?
C5 C4 C7 C10 51.1(7) . . . . ?
C3 C4 C7 C10 -129.8(7) . . . . ?
C1 C2 C11 C13 -101.4(5) . . . . ?
C3 C2 C11 C13 78.0(5) . . . . ?
Ti1 O2 C12 C13 95.8(5) . . . . ?
Ti1 O2 C12 C17 -83.3(5) . . . . ?
O2 C12 C13 C14 177.3(3) . . . . ?
C17 C12 C13 C14 -3.5(6) . . . . ?
O2 C12 C13 C11 -8.7(6) . . . . ?
C17 C12 C13 C11 170.4(4) . . . . ?
C2 C11 C13 C14 -127.5(4) . . . . ?
C2 C11 C13 C12 58.8(5) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C11 C13 C14 C15 -172.9(4) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C13 C14 C15 C18 -179.6(4) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C18 C15 C16 C17 -179.9(4) . . . . ?
C15 C16 C17 C12 -1.9(6) . . . . ?
C15 C16 C17 C22 171.8(3) . . . . ?
O2 C12 C17 C16 -176.8(3) . . . . ?
C13 C12 C17 C16 4.0(5) . . . . ?
O2 C12 C17 C22 9.4(5) . . . . ?
C13 C12 C17 C22 -169.8(3) . . . . ?
C16 C15 C18 C20X 45.7(12) . . . . ?
C14 C15 C18 C20X -133.6(12) . . . . ?
C16 C15 C18 C19 -118.1(12) . . . . ?
C14 C15 C18 C19 62.6(12) . . . . ?
C16 C15 C18 C20 5.3(9) . . . . ?
C14 C15 C18 C20 -173.9(7) . . . . ?
C16 C15 C18 C21X 172.0(11) . . . . ?
C14 C15 C18 C21X -7.3(12) . . . . ?
C16 C15 C18 C19X -76.0(13) . . . . ?
C14 C15 C18 C19X 104.7(12) . . . . ?
C16 C15 C18 C21 122.4(8) . . . . ?
C14 C15 C18 C21 -56.8(8) . . . . ?
C16 C17 C22 C24 126.1(4) . . . . ?
C12 C17 C22 C24 -60.2(4) . . . . ?
C45X O3 C23 C24 101.9(6) . . . . ?
Ti1 O3 C23 C24 -87.5(3) . . . . ?
C45X O3 C23 C28 -79.8(6) . . . . ?
Ti1 O3 C23 C28 90.7(4) . . . . ?
O3 C23 C24 C25 -179.5(3) . . . . ?
C28 C23 C24 C25 2.2(5) . . . . ?
O3 C23 C24 C22 -0.8(5) . . . . ?
C28 C23 C24 C22 -179.1(3) . . . . ?
C17 C22 C24 C25 -79.9(4) . . . . ?
C17 C22 C24 C23 101.5(4) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C22 C24 C25 C26 -177.7(3) . . . . ?
C24 C25 C26 C27 -2.8(5) . . . . ?
C24 C25 C26 C29 177.3(3) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C29 C26 C27 C28 -178.5(4) . . . . ?
C26 C27 C28 C23 1.4(6) . . . . ?
C26 C27 C28 C33 -175.7(4) . . . . ?
O3 C23 C28 C27 178.4(3) . . . . ?
C24 C23 C28 C27 -3.4(5) . . . . ?
O3 C23 C28 C33 -4.6(5) . . . . ?
C24 C23 C28 C33 173.6(3) . . . . ?
C27 C26 C29 C32 -3.8(7) . . . . ?
C25 C26 C29 C32 176.1(5) . . . . ?
C27 C26 C29 C31 125.7(5) . . . . ?
C25 C26 C29 C31 -54.4(6) . . . . ?
C27 C26 C29 C30 -119.6(5) . . . . ?
C25 C26 C29 C30 60.3(5) . . . . ?
C27 C28 C33 C35 77.9(4) . . . . ?
C23 C28 C33 C35 -99.1(4) . . . . ?
Ti1 O4 C34 C35 -70.3(14) . . . . ?
Ti1 O4 C34 C39 111.3(12) . . . . ?
O4 C34 C35 C36 179.5(3) . . . . ?
C39 C34 C35 C36 -2.1(6) . . . . ?
O4 C34 C35 C33 -1.7(6) . . . . ?
C39 C34 C35 C33 176.7(4) . . . . ?
C28 C33 C35 C34 74.9(5) . . . . ?
C28 C33 C35 C36 -106.4(4) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C33 C35 C36 C37 -178.4(4) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C35 C36 C37 C40 179.2(4) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C40 C37 C38 C39 -178.7(4) . . . . ?
C37 C38 C39 C34 -1.3(6) . . . . ?
C37 C38 C39 C44 177.8(4) . . . . ?
O4 C34 C39 C38 -179.0(3) . . . . ?
C35 C34 C39 C38 2.5(6) . . . . ?
O4 C34 C39 C44 1.8(5) . . . . ?
C35 C34 C39 C44 -176.6(4) . . . . ?
C36 C37 C40 C41 54.3(6) . . . . ?
C38 C37 C40 C41 -127.4(5) . . . . ?
C36 C37 C40 C43 -176.7(5) . . . . ?
C38 C37 C40 C43 1.6(7) . . . . ?
C36 C37 C40 C42 -61.6(5) . . . . ?
C38 C37 C40 C42 116.7(5) . . . . ?
C5 C6 C44 C39 -76.8(4) . . . . ?
C1 C6 C44 C39 101.3(4) . . . . ?
C38 C39 C44 C6 107.1(4) . . . . ?
C34 C39 C44 C6 -73.8(5) . . . . ?
C1 O1 C45 C46 79.9(15) . . . . ?
Ti1 O1 C45 C46 -99.1(15) . . . . ?
O1 C45 C46 C47 -177.5(9) . . . . ?
C23 O3 C45X C46X -82.5(9) . . . . ?
Ti1 O3 C45X C46X 109.2(9) . . . . ?
O3 C45X C46X C47X -171.3(10) . . . . ?
C92 O5 C48 C53 -100.3(4) . . . . ?
Ti2 O5 C48 C53 88.7(3) . . . . ?
C92 O5 C48 C49 82.1(4) . . . . ?
Ti2 O5 C48 C49 -88.9(4) . . . . ?
O5 C48 C49 C50 179.9(3) . . . . ?
C53 C48 C49 C50 2.2(5) . . . . ?
O5 C48 C49 C58 2.9(5) . . . . ?
C53 C48 C49 C58 -174.7(3) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C58 C49 C50 C51 176.3(3) . . . . ?
C49 C50 C51 C52 -0.7(6) . . . . ?
C49 C50 C51 C54 177.9(4) . . . . ?
C50 C51 C52 C53 0.8(5) . . . . ?
C54 C51 C52 C53 -177.9(4) . . . . ?
C51 C52 C53 C48 0.6(5) . . . . ?
C51 C52 C53 C91 -178.1(3) . . . . ?
O5 C48 C53 C52 -179.8(3) . . . . ?
C49 C48 C53 C52 -2.2(5) . . . . ?
O5 C48 C53 C91 -1.1(5) . . . . ?
C49 C48 C53 C91 176.5(3) . . . . ?
C52 C51 C54 C55 -55.6(6) . . . . ?
C50 C51 C54 C55 125.8(5) . . . . ?
C52 C51 C54 C57 -176.2(5) . . . . ?
C50 C51 C54 C57 5.2(7) . . . . ?
C52 C51 C54 C56 64.6(6) . . . . ?
C50 C51 C54 C56 -114.0(6) . . . . ?
C50 C49 C58 C60 -75.9(4) . . . . ?
C48 C49 C58 C60 101.0(4) . . . . ?
Ti2 O6 C59 C60 105.0(9) . . . . ?
Ti2 O6 C59 C64 -75.4(10) . . . . ?
O6 C59 C60 C61 -176.3(4) . . . . ?
C64 C59 C60 C61 4.2(6) . . . . ?
O6 C59 C60 C58 2.4(6) . . . . ?
C64 C59 C60 C58 -177.1(4) . . . . ?
C49 C58 C60 C59 -76.8(5) . . . . ?
C49 C58 C60 C61 101.9(5) . . . . ?
C59 C60 C61 C62 -2.1(6) . . . . ?
C58 C60 C61 C62 179.2(4) . . . . ?
C60 C61 C62 C63 -0.8(7) . . . . ?
C60 C61 C62 C65 178.1(4) . . . . ?
C61 C62 C63 C64 1.8(7) . . . . ?
C65 C62 C63 C64 -177.1(4) . . . . ?
C62 C63 C64 C59 0.2(6) . . . . ?
C62 C63 C64 C69 178.2(4) . . . . ?
O6 C59 C64 C63 177.2(3) . . . . ?
C60 C59 C64 C63 -3.3(6) . . . . ?
O6 C59 C64 C69 -0.9(5) . . . . ?
C60 C59 C64 C69 178.7(4) . . . . ?
C63 C62 C65 C67 175.3(6) . . . . ?
C61 C62 C65 C67 -3.6(8) . . . . ?
C63 C62 C65 C68 -61.9(6) . . . . ?
C61 C62 C65 C68 119.3(5) . . . . ?
C63 C62 C65 C66 55.4(6) . . . . ?
C61 C62 C65 C66 -123.4(5) . . . . ?
C63 C64 C69 C71 -101.6(4) . . . . ?
C59 C64 C69 C71 76.4(4) . . . . ?
C92X O7 C70 C75 108.3(7) . . . . ?
Ti2 O7 C70 C75 -88.1(4) . . . . ?
C92X O7 C70 C71 -73.6(7) . . . . ?
Ti2 O7 C70 C71 90.0(3) . . . . ?
C75 C70 C71 C72 -3.2(5) . . . . ?
O7 C70 C71 C72 178.7(3) . . . . ?
C75 C70 C71 C69 174.7(3) . . . . ?
O7 C70 C71 C69 -3.4(5) . . . . ?
C64 C69 C71 C72 78.2(4) . . . . ?
C64 C69 C71 C70 -99.6(4) . . . . ?
C70 C71 C72 C73 1.3(6) . . . . ?
C69 C71 C72 C73 -176.6(4) . . . . ?
C71 C72 C73 C74 1.5(6) . . . . ?
C71 C72 C73 C76 178.8(4) . . . . ?
C72 C73 C74 C75 -2.6(6) . . . . ?
C76 C73 C74 C75 -179.9(4) . . . . ?
O7 C70 C75 C74 -179.7(3) . . . . ?
C71 C70 C75 C74 2.2(5) . . . . ?
O7 C70 C75 C80 -0.6(5) . . . . ?
C71 C70 C75 C80 -178.7(3) . . . . ?
C73 C74 C75 C70 0.8(6) . . . . ?
C73 C74 C75 C80 -178.3(3) . . . . ?
C72 C73 C76 C79 -72.7(5) . . . . ?
C74 C73 C76 C79 104.5(5) . . . . ?
C72 C73 C76 C78 165.8(4) . . . . ?
C74 C73 C76 C78 -17.0(6) . . . . ?
C72 C73 C76 C77 46.0(6) . . . . ?
C74 C73 C76 C77 -136.8(4) . . . . ?
C70 C75 C80 C82 100.3(4) . . . . ?
C74 C75 C80 C82 -80.5(4) . . . . ?
Ti2 O8 C81 C82 -82.3(5) . . . . ?
Ti2 O8 C81 C86 96.9(5) . . . . ?
O8 C81 C82 C83 -175.1(3) . . . . ?
C86 C81 C82 C83 5.8(5) . . . . ?
O8 C81 C82 C80 9.5(5) . . . . ?
C86 C81 C82 C80 -169.7(3) . . . . ?
C75 C80 C82 C81 -60.0(4) . . . . ?
C75 C80 C82 C83 124.7(4) . . . . ?
C81 C82 C83 C84 -2.0(6) . . . . ?
C80 C82 C83 C84 173.4(4) . . . . ?
C82 C83 C84 C85 -2.1(6) . . . . ?
C82 C83 C84 C87 -180.0(4) . . . . ?
C83 C84 C85 C86 2.7(6) . . . . ?
C87 C84 C85 C86 -179.4(4) . . . . ?
C84 C85 C86 C81 0.9(6) . . . . ?
C84 C85 C86 C91 -173.7(4) . . . . ?
O8 C81 C86 C85 175.6(3) . . . . ?
C82 C81 C86 C85 -5.2(5) . . . . ?
O8 C81 C86 C91 -9.7(5) . . . . ?
C82 C81 C86 C91 169.5(3) . . . . ?
C83 C84 C87 C90 115.5(6) . . . . ?
C85 C84 C87 C90 -62.3(7) . . . . ?
C83 C84 C87 C88 -13.9(7) . . . . ?
C85 C84 C87 C88 168.3(5) . . . . ?
C83 C84 C87 C89 -126.6(5) . . . . ?
C85 C84 C87 C89 55.6(5) . . . . ?
C85 C86 C91 C53 -124.2(4) . . . . ?
C81 C86 C91 C53 61.3(5) . . . . ?
C52 C53 C91 C86 76.9(4) . . . . ?
C48 C53 C91 C86 -101.8(4) . . . . ?
C48 O5 C92 C93 81.1(5) . . . . ?
Ti2 O5 C92 C93 -109.5(5) . . . . ?
O5 C92 C93 C94 177.2(5) . . . . ?
C70 O7 C92X C93X -180(3) . . . . ?
Ti2 O7 C92X C93X 19(4) . . . . ?
O7 C92X C93X C94X 125(4) . . . . ?

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 N3 0.95 1.87 2.803(7) 165.7 . yes
C102 H10H Cl1 0.98 3.07 3.446(5) 104.4 . yes

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.082



# SQUEEZE RESULTS (Version = 260918)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 364 62 ' '
2 -0.141 0.500 1.000 317 64 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1954691'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3253(4)
_cell_length_b                   17.3213(3)
_cell_length_c                   23.5069(3)
_cell_angle_alpha                102.481(2)
_cell_angle_beta                 91.495(2)
_cell_angle_gamma                101.593(2)
_cell_volume                     6340.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25377
_cell_measurement_theta_min      1.5870
_cell_measurement_theta_max      27.0010

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             2262
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_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_detector                 'hybrid pixel detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            152246
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29067
_reflns_number_gt                17105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+5.2433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29067
_refine_ls_number_parameters     1504
_refine_ls_number_restraints     481
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

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

_refine_diff_density_max         1.258
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.069


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1954696'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H127 Cl O9 Ti2, 7.5(C2 H3 N) '
_chemical_formula_sum            'C113 H149.50 Cl N7.50 O9 Ti2'
_chemical_formula_weight         1888.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.6007(4)
_cell_length_b                   13.18235(14)
_cell_length_c                   32.7812(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.6220(17)
_cell_angle_gamma                90
_cell_volume                     11122.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39501
_cell_measurement_theta_min      1.5800
_cell_measurement_theta_max      30.5170

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             4052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_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_radiation_collimation    0.2
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            167629
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.582
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25491
_reflns_number_gt                20319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+22.0195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25491
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     617
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45959(2) 0.47190(4) 0.72125(2) 0.01811(12) Uani 1 1 d . . . . .
Ti2 Ti 0.37918(2) 0.53866(4) 0.62301(2) 0.01606(11) Uani 1 1 d . . . . .
Cl1 Cl 0.44032(3) 0.39357(5) 0.64908(2) 0.01969(14) Uani 1 1 d . . . . .
O1 O 0.39026(8) 0.38489(15) 0.73733(6) 0.0214(4) Uani 1 1 d . . . . .
O2 O 0.49085(8) 0.35146(14) 0.73852(6) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.52252(8) 0.53277(14) 0.71841(6) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.45775(8) 0.53561(15) 0.76894(6) 0.0229(4) Uani 1 1 d . . . . .
O5 O 0.44531(8) 0.62975(14) 0.60428(6) 0.0189(4) Uani 1 1 d . . . . .
O6 O 0.34822(8) 0.65994(15) 0.61158(6) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.31857(8) 0.47276(15) 0.62798(6) 0.0217(4) Uani 1 1 d . . . . .
O8 O 0.37423(7) 0.48097(14) 0.57158(6) 0.0180(4) Uani 1 1 d . . . . .
O9 O 0.41052(8) 0.56608(15) 0.68348(6) 0.0192(4) Uani 1 1 d D . . . .
H9 H 0.4037(13) 0.6174(19) 0.6965(10) 0.023 Uiso 1 1 d D U . . .
C1 C 0.40377(11) 0.3301(2) 0.77529(8) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.40128(11) 0.3762(2) 0.81296(9) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.41337(11) 0.3174(2) 0.84960(9) 0.0209(6) Uani 1 1 d . . . . .
H3 H 0.411023 0.347505 0.875385 0.025 Uiso 1 1 calc R U . . .
C4 C 0.42869(11) 0.2166(2) 0.84978(9) 0.0199(6) Uani 1 1 d . . . . .
C5 C 0.43292(11) 0.1753(2) 0.81170(9) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.444487 0.107159 0.811340 0.025 Uiso 1 1 calc R U . . .
C6 C 0.42089(11) 0.2297(2) 0.77421(8) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.44071(12) 0.1500(2) 0.88960(9) 0.0245(6) Uani 1 1 d . . . . .
C8 C 0.40436(13) 0.0580(3) 0.88240(10) 0.0306(7) Uani 1 1 d . . . . .
H8A H 0.368208 0.081224 0.875872 0.046 Uiso 1 1 calc R U . . .
H8B H 0.411635 0.016163 0.907922 0.046 Uiso 1 1 calc R U . . .
H8C H 0.409985 0.017839 0.858787 0.046 Uiso 1 1 calc R U . . .
C9 C 0.49694(14) 0.1115(3) 0.89839(11) 0.0385(8) Uani 1 1 d . . . . .
H9A H 0.501449 0.072597 0.874075 0.058 Uiso 1 1 calc R U . . .
H9B H 0.504417 0.067832 0.923409 0.058 Uiso 1 1 calc R U . . .
H9C H 0.520823 0.169352 0.903303 0.058 Uiso 1 1 calc R U . . .
C10 C 0.43400(18) 0.2075(3) 0.92824(10) 0.0425(9) Uani 1 1 d . . . . .
H10A H 0.458646 0.264069 0.934270 0.064 Uiso 1 1 calc R U . . .
H10B H 0.440587 0.161523 0.952518 0.064 Uiso 1 1 calc R U . . .
H10C H 0.398455 0.233713 0.922765 0.064 Uiso 1 1 calc R U . . .
C11 C 0.42654(12) 0.1796(2) 0.73404(9) 0.0218(6) Uani 1 1 d . . . . .
H11A H 0.405353 0.217690 0.709676 0.026 Uiso 1 1 calc R U . . .
H11B H 0.412216 0.110021 0.732781 0.026 Uiso 1 1 calc R U . . .
C12 C 0.51023(12) 0.2622(2) 0.72875(8) 0.0191(5) Uani 1 1 d . . . . .
C13 C 0.48191(12) 0.1734(2) 0.72963(8) 0.0206(6) Uani 1 1 d . . . . .
C14 C 0.50381(13) 0.0811(2) 0.72257(9) 0.0243(6) Uani 1 1 d . . . . .
H14 H 0.485263 0.020147 0.724023 0.029 Uiso 1 1 calc R U . . .
C15 C 0.55207(13) 0.0756(2) 0.71346(9) 0.0260(6) Uani 1 1 d . . . . .
C16 C 0.57769(12) 0.1668(2) 0.71012(9) 0.0235(6) Uani 1 1 d . . . . .
H16 H 0.610093 0.164598 0.702918 0.028 Uiso 1 1 calc R U . . .
C17 C 0.55736(11) 0.2605(2) 0.71697(8) 0.0197(6) Uani 1 1 d . . . . .
C18 C 0.57615(16) -0.0259(2) 0.70510(11) 0.0362(8) Uani 1 1 d . . . . .
C19 C 0.5465(2) -0.1162(3) 0.71537(17) 0.0649(15) Uani 1 1 d . . . . .
H19A H 0.510723 -0.114293 0.697849 0.097 Uiso 1 1 calc R U . . .
H19B H 0.546241 -0.113909 0.745194 0.097 Uiso 1 1 calc R U . . .
H19C H 0.563341 -0.178909 0.709712 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6323(2) -0.0336(4) 0.73284(17) 0.0663(14) Uani 1 1 d . . . . .
H20A H 0.647658 -0.097932 0.727173 0.099 Uiso 1 1 calc R U . . .
H20B H 0.631919 -0.030575 0.762638 0.099 Uiso 1 1 calc R U . . .
H20C H 0.652907 0.022941 0.726335 0.099 Uiso 1 1 calc R U . . .
C21 C 0.5790(3) -0.0301(3) 0.65934(14) 0.0674(16) Uani 1 1 d . . . . .
H21A H 0.597685 -0.091402 0.654795 0.101 Uiso 1 1 calc R U . . .
H21B H 0.597384 0.029914 0.652937 0.101 Uiso 1 1 calc R U . . .
H21C H 0.543753 -0.031438 0.640822 0.101 Uiso 1 1 calc R U . . .
C22 C 0.58328(12) 0.3586(2) 0.70878(9) 0.0217(6) Uani 1 1 d . . . . .
H22A H 0.615116 0.341411 0.699827 0.026 Uiso 1 1 calc R U . . .
H22B H 0.559526 0.394561 0.685073 0.026 Uiso 1 1 calc R U . . .
C23 C 0.56713(11) 0.5140(2) 0.74973(9) 0.0207(6) Uani 1 1 d . . . . .
C24 C 0.59783(11) 0.4300(2) 0.74596(9) 0.0207(6) Uani 1 1 d . . . . .
C25 C 0.64309(12) 0.4128(2) 0.77730(10) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.664549 0.357094 0.774294 0.030 Uiso 1 1 calc R U . . .
C26 C 0.65822(12) 0.4740(2) 0.81300(10) 0.0269(6) Uani 1 1 d . . . . .
C27 C 0.62624(12) 0.5550(2) 0.81626(10) 0.0270(6) Uani 1 1 d . . . . .
H27 H 0.635670 0.597543 0.840371 0.032 Uiso 1 1 calc R U . . .
C28 C 0.58039(12) 0.5765(2) 0.78527(9) 0.0233(6) Uani 1 1 d . . . . .
C29 C 0.70926(13) 0.4503(3) 0.84599(11) 0.0350(8) Uani 1 1 d . . . . .
C30 C 0.75449(15) 0.4600(4) 0.82568(14) 0.0512(11) Uani 1 1 d . . . . .
H30A H 0.749769 0.412214 0.802100 0.077 Uiso 1 1 calc R U . . .
H30B H 0.787032 0.444592 0.846579 0.077 Uiso 1 1 calc R U . . .
H30C H 0.755829 0.529344 0.815258 0.077 Uiso 1 1 calc R U . . .
C31 C 0.70730(17) 0.3418(3) 0.86239(14) 0.0529(11) Uani 1 1 d . . . . .
H31A H 0.703580 0.293790 0.838988 0.079 Uiso 1 1 calc R U . . .
H31B H 0.677586 0.334992 0.874800 0.079 Uiso 1 1 calc R U . . .
H31C H 0.739465 0.327257 0.883866 0.079 Uiso 1 1 calc R U . . .
C32 C 0.71792(16) 0.5230(4) 0.88387(13) 0.0508(11) Uani 1 1 d . . . . .
H32A H 0.750419 0.505416 0.904408 0.076 Uiso 1 1 calc R U . . .
H32B H 0.688900 0.516986 0.897130 0.076 Uiso 1 1 calc R U . . .
H32C H 0.719950 0.592858 0.874199 0.076 Uiso 1 1 calc R U . . .
C33 C 0.54587(13) 0.6638(2) 0.79183(9) 0.0257(6) Uani 1 1 d . . . . .
H33A H 0.568020 0.722791 0.803268 0.031 Uiso 1 1 calc R U . . .
H33B H 0.523088 0.683906 0.764207 0.031 Uiso 1 1 calc R U . . .
C34 C 0.46913(12) 0.5753(2) 0.80810(9) 0.0210(6) Uani 1 1 d . . . . .
C35 C 0.51241(12) 0.6378(2) 0.82152(9) 0.0237(6) Uani 1 1 d . . . . .
C36 C 0.52310(13) 0.6754(2) 0.86253(10) 0.0284(7) Uani 1 1 d . . . . .
H36 H 0.552412 0.718245 0.872223 0.034 Uiso 1 1 calc R U . . .
C37 C 0.49191(13) 0.6521(2) 0.88990(9) 0.0281(7) Uani 1 1 d . . . . .
C38 C 0.44845(13) 0.5910(2) 0.87474(9) 0.0261(6) Uani 1 1 d . . . . .
H38 H 0.426580 0.575373 0.892745 0.031 Uiso 1 1 calc R U . . .
C39 C 0.43621(12) 0.5523(2) 0.83381(9) 0.0222(6) Uani 1 1 d . . . . .
C40 C 0.50461(15) 0.6981(3) 0.93442(10) 0.0347(8) Uani 1 1 d . . . . .
C41 C 0.56197(17) 0.6818(4) 0.95582(12) 0.0565(13) Uani 1 1 d . . . . .
H41A H 0.570127 0.712420 0.983974 0.085 Uiso 1 1 calc R U . . .
H41B H 0.583252 0.713593 0.938947 0.085 Uiso 1 1 calc R U . . .
H41C H 0.569375 0.608927 0.958308 0.085 Uiso 1 1 calc R U . . .
C42 C 0.49326(15) 0.8129(3) 0.93013(12) 0.0385(8) Uani 1 1 d . . . . .
H42A H 0.456428 0.823647 0.916343 0.058 Uiso 1 1 calc R U . . .
H42B H 0.514619 0.843997 0.913143 0.058 Uiso 1 1 calc R U . . .
H42C H 0.501508 0.844090 0.958178 0.058 Uiso 1 1 calc R U . . .
C43 C 0.47116(19) 0.6529(3) 0.96164(11) 0.0493(10) Uani 1 1 d . . . . .
H43A H 0.434391 0.665482 0.948217 0.074 Uiso 1 1 calc R U . . .
H43B H 0.480374 0.684659 0.989578 0.074 Uiso 1 1 calc R U . . .
H43C H 0.477300 0.579659 0.964563 0.074 Uiso 1 1 calc R U . . .
C44 C 0.38841(12) 0.4876(2) 0.81654(9) 0.0226(6) Uani 1 1 d . . . . .
H44A H 0.370063 0.513316 0.788332 0.027 Uiso 1 1 calc R U . . .
H44B H 0.364600 0.494345 0.835224 0.027 Uiso 1 1 calc R U . . .
C45 C 0.33377(12) 0.3995(3) 0.72167(10) 0.0280(7) Uani 1 1 d . . . . .
H45A H 0.327114 0.461422 0.704019 0.034 Uiso 1 1 calc R U . . .
H45B H 0.318482 0.409905 0.745937 0.034 Uiso 1 1 calc R U . . .
C46 C 0.30723(13) 0.3094(3) 0.69582(11) 0.0314(7) Uani 1 1 d . . . . .
H46A H 0.322990 0.297562 0.671915 0.038 Uiso 1 1 calc R U . . .
H46B H 0.312617 0.247770 0.713639 0.038 Uiso 1 1 calc R U . . .
C47 C 0.24948(14) 0.3289(3) 0.67914(11) 0.0372(8) Uani 1 1 d . . . . .
H47A H 0.233388 0.333561 0.703207 0.045 Uiso 1 1 calc R U . . .
H47B H 0.244420 0.394889 0.664261 0.045 Uiso 1 1 calc R U . . .
C48 C 0.22214(15) 0.2470(3) 0.64933(13) 0.0465(10) Uani 1 1 d . . . . .
H48A H 0.223609 0.182527 0.665051 0.056 Uiso 1 1 calc R U . . .
H48B H 0.240696 0.236781 0.626998 0.056 Uiso 1 1 calc R U . . .
C49 C 0.16547(18) 0.2731(5) 0.62885(19) 0.0759(16) Uani 1 1 d . . . . .
H49A H 0.146190 0.277447 0.650620 0.114 Uiso 1 1 calc R U . . .
H49B H 0.150173 0.220125 0.608516 0.114 Uiso 1 1 calc R U . . .
H49C H 0.163672 0.338395 0.614274 0.114 Uiso 1 1 calc R U . . .
C50 C 0.43191(11) 0.6609(2) 0.56203(8) 0.0176(5) Uani 1 1 d . . . . .
C51 C 0.43976(10) 0.5929(2) 0.53155(9) 0.0173(5) Uani 1 1 d . . . . .
C52 C 0.42278(11) 0.6199(2) 0.48923(9) 0.0175(5) Uani 1 1 d . . . . .
H52 H 0.427736 0.573390 0.468448 0.021 Uiso 1 1 calc R U . . .
C53 C 0.39880(11) 0.7124(2) 0.47620(9) 0.0191(5) Uani 1 1 d . . . . .
C54 C 0.39112(11) 0.7774(2) 0.50761(9) 0.0203(6) Uani 1 1 d . . . . .
H54 H 0.374763 0.840923 0.499505 0.024 Uiso 1 1 calc R U . . .
C55 C 0.40636(11) 0.7535(2) 0.55037(9) 0.0189(5) Uani 1 1 d . . . . .
C56 C 0.38371(12) 0.7407(2) 0.42913(9) 0.0234(6) Uani 1 1 d . . . . .
C57 C 0.43279(15) 0.7755(4) 0.41700(12) 0.0483(11) Uani 1 1 d . . . . .
H57A H 0.424259 0.792146 0.386897 0.072 Uiso 1 1 calc R U . . .
H57B H 0.458675 0.720988 0.422831 0.072 Uiso 1 1 calc R U . . .
H57C H 0.446913 0.835676 0.433496 0.072 Uiso 1 1 calc R U . . .
C58 C 0.34343(14) 0.8249(3) 0.41923(10) 0.0312(7) Uani 1 1 d . . . . .
H58A H 0.357656 0.886306 0.434782 0.047 Uiso 1 1 calc R U . . .
H58B H 0.312185 0.803684 0.427625 0.047 Uiso 1 1 calc R U . . .
H58C H 0.334480 0.839101 0.388903 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3614(2) 0.6483(3) 0.40197(11) 0.0560(13) Uani 1 1 d . . . . .
H59A H 0.351954 0.667813 0.372162 0.084 Uiso 1 1 calc R U . . .
H59B H 0.330454 0.623766 0.410001 0.084 Uiso 1 1 calc R U . . .
H59C H 0.387546 0.594273 0.406429 0.084 Uiso 1 1 calc R U . . .
C60 C 0.39155(11) 0.8253(2) 0.58158(9) 0.0216(6) Uani 1 1 d . . . . .
H60A H 0.411484 0.807680 0.610493 0.026 Uiso 1 1 calc R U . . .
H60B H 0.400795 0.895565 0.575624 0.026 Uiso 1 1 calc R U . . .
C61 C 0.31466(12) 0.7342(2) 0.59516(8) 0.0209(6) Uani 1 1 d . . . . .
C62 C 0.33390(12) 0.8199(2) 0.57903(9) 0.0217(6) Uani 1 1 d . . . . .
C63 C 0.29908(12) 0.8957(2) 0.56098(10) 0.0269(6) Uani 1 1 d . . . . .
H63 H 0.311643 0.953682 0.549459 0.032 Uiso 1 1 calc R U . . .
C64 C 0.24614(13) 0.8893(2) 0.55923(11) 0.0314(7) Uani 1 1 d . . . . .
C65 C 0.22900(13) 0.8040(2) 0.57704(10) 0.0287(7) Uani 1 1 d . . . . .
H65 H 0.193316 0.799094 0.576870 0.034 Uiso 1 1 calc R U . . .
C66 C 0.26256(12) 0.7255(2) 0.59511(9) 0.0232(6) Uani 1 1 d . . . . .
C67 C 0.20847(15) 0.9743(3) 0.53873(15) 0.0506(10) Uani 1 1 d D U . . .
C68 C 0.1535(2) 0.9607(4) 0.5473(2) 0.0472(16) Uani 0.683(8) 1 d D U P A 1
H68A H 0.138372 0.896244 0.535294 0.071 Uiso 0.683(8) 1 calc R U P A 1
H68B H 0.156905 0.960720 0.577810 0.071 Uiso 0.683(8) 1 calc R U P A 1
H68C H 0.130886 1.016753 0.534294 0.071 Uiso 0.683(8) 1 calc R U P A 1
C69 C 0.2281(3) 1.0719(5) 0.5577(5) 0.139(5) Uani 0.683(8) 1 d D U P A 1
H69A H 0.233168 1.068273 0.588308 0.208 Uiso 0.683(8) 1 calc R U P A 1
H69B H 0.261255 1.087325 0.551187 0.208 Uiso 0.683(8) 1 calc R U P A 1
H69C H 0.202889 1.125419 0.546189 0.208 Uiso 0.683(8) 1 calc R U P A 1
C70 C 0.1978(4) 0.9623(10) 0.4919(3) 0.120(4) Uani 0.683(8) 1 d D U P A 1
H70A H 0.184982 0.893569 0.483918 0.181 Uiso 0.683(8) 1 calc R U P A 1
H70B H 0.171504 1.011825 0.478019 0.181 Uiso 0.683(8) 1 calc R U P A 1
H70C H 0.229869 0.973731 0.483017 0.181 Uiso 0.683(8) 1 calc R U P A 1
C68X C 0.1633(8) 0.9314(17) 0.5063(7) 0.131(7) Uani 0.317(8) 1 d D U P A 2
H68D H 0.176151 0.887115 0.487154 0.197 Uiso 0.317(8) 1 calc R U P A 2
H68E H 0.141319 0.892085 0.520407 0.197 Uiso 0.317(8) 1 calc R U P A 2
H68F H 0.143031 0.986857 0.490278 0.197 Uiso 0.317(8) 1 calc R U P A 2
C69X C 0.1995(9) 1.0430(14) 0.5711(6) 0.105(6) Uani 0.317(8) 1 d D U P A 2
H69D H 0.232887 1.063870 0.589612 0.157 Uiso 0.317(8) 1 calc R U P A 2
H69E H 0.180599 1.103075 0.557709 0.157 Uiso 0.317(8) 1 calc R U P A 2
H69F H 0.178887 1.008304 0.587838 0.157 Uiso 0.317(8) 1 calc R U P A 2
C70X C 0.2334(5) 1.0436(9) 0.5091(4) 0.045(3) Uani 0.317(8) 1 d D U P A 2
H70D H 0.240563 1.002151 0.486385 0.068 Uiso 0.317(8) 1 calc R U P A 2
H70E H 0.209095 1.097958 0.496922 0.068 Uiso 0.317(8) 1 calc R U P A 2
H70F H 0.265902 1.073328 0.525753 0.068 Uiso 0.317(8) 1 calc R U P A 2
C71 C 0.24331(12) 0.6336(2) 0.61454(10) 0.0248(6) Uani 1 1 d . . . . .
H71A H 0.209129 0.649600 0.619800 0.030 Uiso 1 1 calc R U . . .
H71B H 0.267819 0.618824 0.642062 0.030 Uiso 1 1 calc R U . . .
C72 C 0.27618(11) 0.4649(2) 0.59399(9) 0.0200(6) Uani 1 1 d . . . . .
C73 C 0.23797(11) 0.5400(2) 0.58683(9) 0.0207(6) Uani 1 1 d . . . . .
C74 C 0.19501(11) 0.5296(2) 0.55256(9) 0.0227(6) Uani 1 1 d . . . . .
H74 H 0.168796 0.580328 0.547729 0.027 Uiso 1 1 calc R U . . .
C75 C 0.18919(11) 0.4471(2) 0.52506(9) 0.0230(6) Uani 1 1 d . . . . .
C76 C 0.22859(11) 0.3742(2) 0.53290(9) 0.0212(6) Uani 1 1 d . . . . .
H76 H 0.225400 0.317496 0.514560 0.025 Uiso 1 1 calc R U . . .
C77 C 0.27220(11) 0.3818(2) 0.56652(9) 0.0191(5) Uani 1 1 d . . . . .
C78 C 0.14037(12) 0.4327(3) 0.48901(10) 0.0279(6) Uani 1 1 d D U . . .
C79 C 0.1074(3) 0.5307(5) 0.4814(3) 0.056(2) Uani 0.701(12) 1 d D U P B 1
H79A H 0.097844 0.549572 0.507358 0.085 Uiso 0.701(12) 1 calc R U P B 1
H79B H 0.127661 0.585587 0.473150 0.085 Uiso 0.701(12) 1 calc R U P B 1
H79C H 0.075874 0.519027 0.458871 0.085 Uiso 0.701(12) 1 calc R U P B 1
C80 C 0.1083(3) 0.3492(6) 0.5024(2) 0.0412(16) Uani 0.701(12) 1 d D U P B 1
H80A H 0.099768 0.368897 0.528720 0.062 Uiso 0.701(12) 1 calc R U P B 1
H80B H 0.076149 0.339040 0.480348 0.062 Uiso 0.701(12) 1 calc R U P B 1
H80C H 0.128327 0.285991 0.506840 0.062 Uiso 0.701(12) 1 calc R U P B 1
C81 C 0.1543(2) 0.4059(7) 0.44897(15) 0.0417(16) Uani 0.701(12) 1 d D U P B 1
H81A H 0.174873 0.460918 0.441181 0.063 Uiso 0.701(12) 1 calc R U P B 1
H81B H 0.174695 0.343140 0.452978 0.063 Uiso 0.701(12) 1 calc R U P B 1
H81C H 0.122517 0.396188 0.426487 0.063 Uiso 0.701(12) 1 calc R U P B 1
C79X C 0.1269(6) 0.5260(11) 0.4612(6) 0.050(4) Uani 0.299(12) 1 d D U P B 2
H79D H 0.156758 0.544911 0.450363 0.075 Uiso 0.299(12) 1 calc R U P B 2
H79E H 0.097062 0.511010 0.437493 0.075 Uiso 0.299(12) 1 calc R U P B 2
H79F H 0.118202 0.582259 0.477696 0.075 Uiso 0.299(12) 1 calc R U P B 2
C80X C 0.0943(6) 0.4020(17) 0.5062(5) 0.049(4) Uani 0.299(12) 1 d D U P B 2
H80D H 0.103437 0.341840 0.524035 0.073 Uiso 0.299(12) 1 calc R U P B 2
H80E H 0.085494 0.457914 0.522817 0.073 Uiso 0.299(12) 1 calc R U P B 2
H80F H 0.064354 0.386665 0.482613 0.073 Uiso 0.299(12) 1 calc R U P B 2
C81X C 0.1460(6) 0.3452(14) 0.4578(5) 0.050(4) Uani 0.299(12) 1 d D U P B 2
H81D H 0.154729 0.281663 0.473556 0.076 Uiso 0.299(12) 1 calc R U P B 2
H81E H 0.113072 0.336928 0.436396 0.076 Uiso 0.299(12) 1 calc R U P B 2
H81F H 0.173568 0.362401 0.444094 0.076 Uiso 0.299(12) 1 calc R U P B 2
C82 C 0.31392(11) 0.3015(2) 0.57288(9) 0.0200(6) Uani 1 1 d . . . . .
H82A H 0.296839 0.234458 0.566892 0.024 Uiso 1 1 calc R U . . .
H82B H 0.333290 0.301814 0.602939 0.024 Uiso 1 1 calc R U . . .
C83 C 0.38386(11) 0.3996(2) 0.54961(8) 0.0169(5) Uani 1 1 d . . . . .
C84 C 0.35264(10) 0.3122(2) 0.54628(8) 0.0177(5) Uani 1 1 d . . . . .
C85 C 0.36243(11) 0.2332(2) 0.52100(9) 0.0197(5) Uani 1 1 d . . . . .
H85 H 0.341001 0.174560 0.517609 0.024 Uiso 1 1 calc R U . . .
C86 C 0.40239(11) 0.2368(2) 0.50053(8) 0.0175(5) Uani 1 1 d . . . . .
C87 C 0.43443(11) 0.3221(2) 0.50686(8) 0.0177(5) Uani 1 1 d . . . . .
H87 H 0.462609 0.325419 0.493966 0.021 Uiso 1 1 calc R U . . .
C88 C 0.42578(11) 0.4028(2) 0.53185(8) 0.0169(5) Uani 1 1 d . . . . .
C89 C 0.41111(11) 0.1469(2) 0.47318(9) 0.0202(6) Uani 1 1 d . . . . .
C90 C 0.42253(14) 0.0511(2) 0.50033(10) 0.0306(7) Uani 1 1 d . . . . .
H90A H 0.426808 -0.006680 0.482684 0.046 Uiso 1 1 calc R U . . .
H90B H 0.393574 0.037768 0.513063 0.046 Uiso 1 1 calc R U . . .
H90C H 0.454510 0.060770 0.522629 0.046 Uiso 1 1 calc R U . . .
C91 C 0.36196(13) 0.1305(3) 0.43728(10) 0.0328(7) Uani 1 1 d . . . . .
H91A H 0.354629 0.191953 0.419966 0.049 Uiso 1 1 calc R U . . .
H91B H 0.332499 0.115744 0.449228 0.049 Uiso 1 1 calc R U . . .
H91C H 0.367422 0.073359 0.419765 0.049 Uiso 1 1 calc R U . . .
C92 C 0.45671(13) 0.1643(2) 0.45356(10) 0.0299(7) Uani 1 1 d . . . . .
H92A H 0.462043 0.103605 0.437907 0.045 Uiso 1 1 calc R U . . .
H92B H 0.488188 0.178125 0.475880 0.045 Uiso 1 1 calc R U . . .
H92C H 0.449166 0.222348 0.434297 0.045 Uiso 1 1 calc R U . . .
C93 C 0.46378(10) 0.48976(19) 0.54329(8) 0.0166(5) Uani 1 1 d . . . . .
H93A H 0.479535 0.488192 0.574063 0.020 Uiso 1 1 calc R U . . .
H93B H 0.492032 0.479787 0.528983 0.020 Uiso 1 1 calc R U . . .
C94 C 0.49354(12) 0.6731(2) 0.63050(9) 0.0246(6) Uani 1 1 d . . . . .
H94A H 0.490948 0.676466 0.660064 0.030 Uiso 1 1 calc R U . . .
H94B H 0.497354 0.743346 0.620993 0.030 Uiso 1 1 calc R U . . .
C95 C 0.54173(12) 0.6129(2) 0.62896(10) 0.0247(6) Uani 1 1 d . . . . .
H95A H 0.536991 0.541255 0.636202 0.030 Uiso 1 1 calc R U . . .
H95B H 0.546424 0.614788 0.599953 0.030 Uiso 1 1 calc R U . . .
C96 C 0.58982(12) 0.6552(2) 0.65930(10) 0.0288(7) Uani 1 1 d . . . . .
H96A H 0.583830 0.657226 0.687890 0.035 Uiso 1 1 calc R U . . .
H96B H 0.595100 0.725838 0.650999 0.035 Uiso 1 1 calc R U . . .
C97 C 0.63901(14) 0.5952(3) 0.66110(13) 0.0417(9) Uani 1 1 d . . . . .
H97A H 0.646993 0.598185 0.633218 0.050 Uiso 1 1 calc R U . . .
H97B H 0.633033 0.523220 0.667153 0.050 Uiso 1 1 calc R U . . .
C98 C 0.68585(17) 0.6352(4) 0.69485(18) 0.0677(15) Uani 1 1 d . . . . .
H98A H 0.691274 0.707063 0.689548 0.102 Uiso 1 1 calc R U . . .
H98B H 0.716942 0.596521 0.693762 0.102 Uiso 1 1 calc R U . . .
H98C H 0.679231 0.627654 0.722776 0.102 Uiso 1 1 calc R U . . .
N1 N 0.5881(4) 0.3706(6) 0.9225(2) 0.170(4) Uani 1 1 d D U . . .
C99 C 0.5688(3) 0.3670(4) 0.88740(17) 0.0785(17) Uani 1 1 d D U . . .
C100 C 0.54596(16) 0.3612(3) 0.84390(14) 0.0500(10) Uani 1 1 d D U . . .
H10D H 0.526875 0.297181 0.837449 0.075 Uiso 1 1 calc R U . . .
H10E H 0.573130 0.364232 0.828561 0.075 Uiso 1 1 calc R U . . .
H10F H 0.521939 0.418165 0.835318 0.075 Uiso 1 1 calc R U . . .
N2 N 0.2154(4) 0.6977(9) 0.4341(4) 0.141(4) Uani 0.665(5) 1 d D U P C 1
C101 C 0.2469(5) 0.6547(12) 0.4611(5) 0.143(5) Uani 0.665(5) 1 d D U P C 1
C102 C 0.2824(4) 0.6097(8) 0.4939(2) 0.103(3) Uani 0.665(5) 1 d D U P C 1
H10G H 0.293359 0.658513 0.517029 0.155 Uiso 0.665(5) 1 calc R U P C 1
H10H H 0.312694 0.587714 0.484354 0.155 Uiso 0.665(5) 1 calc R U P C 1
H10I H 0.266408 0.550766 0.503885 0.155 Uiso 0.665(5) 1 calc R U P C 1
N2X N 0.2353(4) 0.4629(8) 0.3723(3) 0.047(3) Uani 0.335(5) 1 d D U P C 2
C1X C 0.2619(3) 0.4393(8) 0.4043(3) 0.030(2) Uani 0.335(5) 1 d D U P C 2
C2X C 0.2939(4) 0.4110(11) 0.4439(3) 0.047(3) Uani 0.335(5) 1 d D U P C 2
H2A H 0.322498 0.459736 0.452365 0.070 Uiso 0.335(5) 1 calc R U P C 2
H2B H 0.308152 0.343121 0.441857 0.070 Uiso 0.335(5) 1 calc R U P C 2
H2C H 0.273461 0.410491 0.464873 0.070 Uiso 0.335(5) 1 calc R U P C 2
N3 N 0.4000(3) 0.7421(4) 0.72623(16) 0.103(2) Uani 1 1 d D U . . .
C103 C 0.4152(3) 0.7889(4) 0.75782(17) 0.0810(18) Uani 1 1 d D U . . .
C104 C 0.4316(3) 0.8450(4) 0.79587(16) 0.0790(17) Uani 1 1 d D U . . .
H10J H 0.408422 0.903177 0.795107 0.119 Uiso 1 1 calc R U . . .
H10K H 0.467184 0.869180 0.798925 0.119 Uiso 1 1 calc R U . . .
H10L H 0.430447 0.801363 0.819816 0.119 Uiso 1 1 calc R U . . .
N4 N 0.37427(14) 0.0866(3) 0.62624(12) 0.0524(9) Uani 1 1 d D U . . .
C105 C 0.41247(14) 0.1165(3) 0.62093(10) 0.0332(7) Uani 1 1 d D U . . .
C106 C 0.45990(13) 0.1549(3) 0.61353(10) 0.0304(7) Uani 1 1 d D U . . .
H10M H 0.478265 0.099958 0.603239 0.046 Uiso 1 1 calc R U . . .
H10N H 0.481892 0.181910 0.639886 0.046 Uiso 1 1 calc R U . . .
H10O H 0.451914 0.209078 0.592395 0.046 Uiso 1 1 calc R U . . .
N5 N 0.2293(3) 0.8757(10) 0.6944(3) 0.200(5) Uani 1 1 d D U . . .
C107 C 0.2667(3) 0.9096(7) 0.6840(2) 0.109(2) Uani 1 1 d D U . . .
C108 C 0.3104(2) 0.9352(5) 0.67279(17) 0.0768(16) Uani 1 1 d D U . . .
H10P H 0.332641 0.976311 0.695114 0.115 Uiso 1 1 calc R U . . .
H10Q H 0.301376 0.974260 0.646520 0.115 Uiso 1 1 calc R U . . .
H10R H 0.329083 0.873501 0.668574 0.115 Uiso 1 1 calc R U . . .
N6 N 0.3306(4) 0.0151(8) 0.7719(3) 0.086(3) Uani 0.5 1 d D U P . .
C109 C 0.2964(4) 0.0718(8) 0.7719(3) 0.069(3) Uani 0.5 1 d D U P . .
C110 C 0.2540(5) 0.1411(9) 0.7691(3) 0.088(4) Uani 0.5 1 d D U P . .
H11C H 0.239567 0.160285 0.739567 0.132 Uiso 0.5 1 calc R U P . .
H11D H 0.266550 0.201907 0.785767 0.132 Uiso 0.5 1 calc R U P . .
H11E H 0.227023 0.108378 0.780015 0.132 Uiso 0.5 1 calc R U P . .
N7 N 0.7108(2) 0.2410(5) 0.71017(19) 0.0989(18) Uani 1 1 d D U . . .
C111 C 0.7452(2) 0.2665(4) 0.69852(16) 0.0652(12) Uani 1 1 d D U . . .
C112 C 0.7894(2) 0.2976(5) 0.6827(2) 0.0880(18) Uani 1 1 d D U . . .
H11F H 0.820083 0.258321 0.696855 0.132 Uiso 1 1 calc R U . . .
H11G H 0.796149 0.370009 0.688361 0.132 Uiso 1 1 calc R U . . .
H11H H 0.781532 0.285505 0.652249 0.132 Uiso 1 1 calc R U . . .
N8 N 0.5593(3) -0.0594(4) 0.83013(19) 0.111(2) Uani 1 1 d D U . . .
C113 C 0.5806(3) 0.0165(4) 0.82966(16) 0.0710(15) Uani 1 1 d D U . . .
C114 C 0.6059(3) 0.1120(4) 0.82841(18) 0.0841(18) Uani 1 1 d D U . . .
H11I H 0.643024 0.100666 0.831094 0.126 Uiso 1 1 calc R U . . .
H11J H 0.601517 0.154722 0.851722 0.126 Uiso 1 1 calc R U . . .
H11K H 0.590512 0.145867 0.801552 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O4 1.786(2) . ?
Ti1 O2 1.815(2) . ?
Ti1 O3 1.880(2) . ?
Ti1 O9 1.991(2) . ?
Ti1 O1 2.342(2) . ?
Ti1 Cl1 2.5128(8) . ?
Ti2 O6 1.794(2) . ?
Ti2 O8 1.8237(19) . ?
Ti2 O7 1.875(2) . ?
Ti2 O9 1.980(2) . ?
Ti2 O5 2.336(2) . ?
Ti2 Cl1 2.5163(8) . ?
O1 C1 1.405(3) . ?
O1 C45 1.473(4) . ?
O2 C12 1.355(3) . ?
O3 C23 1.382(3) . ?
O4 C34 1.348(3) . ?
O5 C50 1.402(3) . ?
O5 C94 1.468(3) . ?
O6 C61 1.343(3) . ?
O7 C72 1.375(3) . ?
O8 C83 1.352(3) . ?
O9 H9 0.843(18) . ?
C1 C2 1.393(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.397(4) . ?
C2 C44 1.519(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C7 1.538(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.515(4) . ?
C7 C10 1.525(4) . ?
C7 C8 1.531(5) . ?
C7 C9 1.536(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 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.396(4) . ?
C12 C17 1.402(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 C18 1.537(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.521(4) . ?
C18 C19 1.512(6) . ?
C18 C21 1.522(5) . ?
C18 C20 1.543(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 1.511(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.398(4) . ?
C23 C24 1.399(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 C29 1.539(4) . ?
C27 C28 1.405(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(4) . ?
C29 C30 1.520(5) . ?
C29 C31 1.533(5) . ?
C29 C32 1.539(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 1.515(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.393(4) . ?
C34 C39 1.394(4) . ?
C35 C36 1.393(4) . ?
C36 C37 1.402(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(5) . ?
C37 C40 1.537(4) . ?
C38 C39 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.516(4) . ?
C40 C41 1.525(5) . ?
C40 C43 1.531(6) . ?
C40 C42 1.543(5) . ?
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 1.525(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.513(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.526(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.397(4) . ?
C50 C55 1.402(4) . ?
C51 C52 1.392(4) . ?
C51 C93 1.510(4) . ?
C52 C53 1.392(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(4) . ?
C53 C56 1.539(4) . ?
C54 C55 1.393(4) . ?
C54 H54 0.9500 . ?
C55 C60 1.517(4) . ?
C56 C58 1.520(4) . ?
C56 C57 1.528(5) . ?
C56 C59 1.537(5) . ?
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 . ?
C60 C62 1.516(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.390(4) . ?
C61 C62 1.398(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.397(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(5) . ?
C64 C67 1.540(5) . ?
C65 C66 1.397(4) . ?
C65 H65 0.9500 . ?
C66 C71 1.516(4) . ?
C67 C69X 1.462(14) . ?
C67 C69 1.466(8) . ?
C67 C68X 1.498(12) . ?
C67 C70 1.498(9) . ?
C67 C68 1.568(7) . ?
C67 C70X 1.595(11) . ?
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 . ?
C68X H68D 0.9800 . ?
C68X H68E 0.9800 . ?
C68X H68F 0.9800 . ?
C69X H69D 0.9800 . ?
C69X H69E 0.9800 . ?
C69X H69F 0.9800 . ?
C70X H70D 0.9800 . ?
C70X H70E 0.9800 . ?
C70X H70F 0.9800 . ?
C71 C73 1.518(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.396(4) . ?
C72 C77 1.405(4) . ?
C73 C74 1.392(4) . ?
C74 C75 1.396(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(4) . ?
C75 C78 1.531(4) . ?
C76 C77 1.387(4) . ?
C76 H76 0.9500 . ?
C77 C82 1.510(4) . ?
C78 C81 1.493(6) . ?
C78 C79X 1.520(10) . ?
C78 C80 1.524(6) . ?
C78 C80X 1.526(11) . ?
C78 C79 1.546(6) . ?
C78 C81X 1.573(11) . ?
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 1.515(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C88 1.383(4) . ?
C83 C84 1.409(4) . ?
C84 C85 1.396(4) . ?
C85 C86 1.394(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.395(4) . ?
C86 C89 1.539(4) . ?
C87 C88 1.396(4) . ?
C87 H87 0.9500 . ?
C88 C93 1.512(4) . ?
C89 C92 1.527(4) . ?
C89 C90 1.531(4) . ?
C89 C91 1.538(4) . ?
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 1.519(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.515(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.517(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.536(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1 C99 1.137(7) . ?
C99 C100 1.404(6) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N2 C101 1.197(11) . ?
C101 C102 1.374(11) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N2X C1X 1.150(10) . ?
C1X C2X 1.409(10) . ?
C2X H2A 0.9800 . ?
C2X H2B 0.9800 . ?
C2X H2C 0.9800 . ?
N3 C103 1.186(6) . ?
C103 C104 1.420(6) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
N4 C105 1.144(5) . ?
C105 C106 1.436(5) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
N5 C107 1.216(8) . ?
C107 C108 1.348(8) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
N6 C109 1.176(11) . ?
C109 C110 1.436(11) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
N7 C111 1.127(6) . ?
C111 C112 1.458(7) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
N8 C113 1.152(7) . ?
C113 C114 1.433(7) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ti1 O2 104.48(9) . . ?
O4 Ti1 O3 93.68(9) . . ?
O2 Ti1 O3 92.59(9) . . ?
O4 Ti1 O9 95.32(9) . . ?
O2 Ti1 O9 156.39(9) . . ?
O3 Ti1 O9 98.93(9) . . ?
O4 Ti1 O1 80.57(9) . . ?
O2 Ti1 O1 79.99(8) . . ?
O3 Ti1 O1 169.08(8) . . ?
O9 Ti1 O1 90.89(8) . . ?
O4 Ti1 Cl1 166.69(8) . . ?
O2 Ti1 Cl1 84.41(6) . . ?
O3 Ti1 Cl1 95.81(6) . . ?
O9 Ti1 Cl1 74.02(6) . . ?
O1 Ti1 Cl1 91.46(5) . . ?
O6 Ti2 O8 104.85(9) . . ?
O6 Ti2 O7 94.10(9) . . ?
O8 Ti2 O7 91.38(9) . . ?
O6 Ti2 O9 95.82(9) . . ?
O8 Ti2 O9 156.28(9) . . ?
O7 Ti2 O9 98.72(9) . . ?
O6 Ti2 O5 79.83(8) . . ?
O8 Ti2 O5 81.65(8) . . ?
O7 Ti2 O5 169.19(8) . . ?
O9 Ti2 O5 90.84(8) . . ?
O6 Ti2 Cl1 166.29(7) . . ?
O8 Ti2 Cl1 83.50(6) . . ?
O7 Ti2 Cl1 96.58(7) . . ?
O9 Ti2 Cl1 74.10(6) . . ?
O5 Ti2 Cl1 90.86(5) . . ?
Ti1 Cl1 Ti2 88.18(3) . . ?
C1 O1 C45 112.7(2) . . ?
C1 O1 Ti1 114.29(16) . . ?
C45 O1 Ti1 130.50(17) . . ?
C12 O2 Ti1 149.03(17) . . ?
C23 O3 Ti1 119.70(17) . . ?
C34 O4 Ti1 165.2(2) . . ?
C50 O5 C94 115.5(2) . . ?
C50 O5 Ti2 112.94(16) . . ?
C94 O5 Ti2 130.63(16) . . ?
C61 O6 Ti2 163.2(2) . . ?
C72 O7 Ti2 120.81(17) . . ?
C83 O8 Ti2 147.58(17) . . ?
Ti2 O9 Ti1 123.58(10) . . ?
Ti2 O9 H9 124(2) . . ?
Ti1 O9 H9 112(2) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 O1 120.1(2) . . ?
C6 C1 O1 118.4(2) . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 C44 123.6(3) . . ?
C3 C2 C44 118.5(2) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C7 123.2(3) . . ?
C5 C4 C7 119.4(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C11 119.5(3) . . ?
C1 C6 C11 122.5(2) . . ?
C10 C7 C8 108.6(3) . . ?
C10 C7 C9 108.7(3) . . ?
C8 C7 C9 108.3(3) . . ?
C10 C7 C4 112.2(3) . . ?
C8 C7 C4 109.5(2) . . ?
C9 C7 C4 109.4(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 . . ?
C6 C11 C13 114.7(2) . . ?
C6 C11 H11A 108.6 . . ?
C13 C11 H11A 108.6 . . ?
C6 C11 H11B 108.6 . . ?
C13 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C13 118.9(3) . . ?
O2 C12 C17 119.9(3) . . ?
C13 C12 C17 121.1(3) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C11 121.3(3) . . ?
C12 C13 C11 119.9(3) . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 C18 122.1(3) . . ?
C16 C15 C18 120.0(3) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 118.1(3) . . ?
C16 C17 C22 121.0(3) . . ?
C12 C17 C22 120.8(2) . . ?
C19 C18 C21 110.4(4) . . ?
C19 C18 C15 112.4(3) . . ?
C21 C18 C15 109.5(3) . . ?
C19 C18 C20 107.4(4) . . ?
C21 C18 C20 107.3(4) . . ?
C15 C18 C20 109.7(3) . . ?
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(2) . . ?
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 120.2(3) . . ?
O3 C23 C24 119.2(2) . . ?
C28 C23 C24 120.7(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C22 119.5(3) . . ?
C23 C24 C22 121.8(3) . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 C29 123.5(3) . . ?
C25 C26 C29 119.2(3) . . ?
C26 C27 C28 122.5(3) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C27 118.3(3) . . ?
C23 C28 C33 122.0(3) . . ?
C27 C28 C33 119.7(3) . . ?
C30 C29 C31 109.4(4) . . ?
C30 C29 C26 109.3(3) . . ?
C31 C29 C26 109.5(3) . . ?
C30 C29 C32 109.1(3) . . ?
C31 C29 C32 108.0(3) . . ?
C26 C29 C32 111.5(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 113.1(2) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C35 119.9(3) . . ?
O4 C34 C39 117.8(3) . . ?
C35 C34 C39 122.2(3) . . ?
C34 C35 C36 117.8(3) . . ?
C34 C35 C33 120.3(3) . . ?
C36 C35 C33 121.9(3) . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C40 122.0(3) . . ?
C36 C37 C40 119.8(3) . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 118.2(3) . . ?
C34 C39 C44 119.5(2) . . ?
C38 C39 C44 122.3(3) . . ?
C41 C40 C43 109.8(3) . . ?
C41 C40 C37 109.6(3) . . ?
C43 C40 C37 112.3(3) . . ?
C41 C40 C42 109.3(3) . . ?
C43 C40 C42 107.8(3) . . ?
C37 C40 C42 108.1(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 112.8(2) . . ?
C39 C44 H44A 109.0 . . ?
C2 C44 H44A 109.0 . . ?
C39 C44 H44B 109.0 . . ?
C2 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O1 C45 C46 112.3(3) . . ?
O1 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O1 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 110.7(3) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 113.0(3) . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C49 112.6(4) . . ?
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 . . ?
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 . . ?
C51 C50 O5 118.2(2) . . ?
C51 C50 C55 120.9(2) . . ?
O5 C50 C55 120.6(2) . . ?
C52 C51 C50 118.6(2) . . ?
C52 C51 C93 119.6(2) . . ?
C50 C51 C93 121.7(2) . . ?
C51 C52 C53 122.5(3) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 117.0(3) . . ?
C52 C53 C56 120.2(2) . . ?
C54 C53 C56 122.8(2) . . ?
C55 C54 C53 123.0(3) . . ?
C55 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C54 C55 C50 118.0(2) . . ?
C54 C55 C60 118.5(2) . . ?
C50 C55 C60 123.4(2) . . ?
C58 C56 C57 109.1(3) . . ?
C58 C56 C59 107.9(3) . . ?
C57 C56 C59 108.5(3) . . ?
C58 C56 C53 112.5(2) . . ?
C57 C56 C53 108.1(3) . . ?
C59 C56 C53 110.7(2) . . ?
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 . . ?
C62 C60 C55 111.4(2) . . ?
C62 C60 H60A 109.4 . . ?
C55 C60 H60A 109.4 . . ?
C62 C60 H60B 109.4 . . ?
C55 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
O6 C61 C66 120.1(3) . . ?
O6 C61 C62 118.1(3) . . ?
C66 C61 C62 121.8(3) . . ?
C63 C62 C61 118.3(3) . . ?
C63 C62 C60 123.1(3) . . ?
C61 C62 C60 118.6(3) . . ?
C62 C63 C64 122.1(3) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C65 C64 C63 117.6(3) . . ?
C65 C64 C67 121.6(3) . . ?
C63 C64 C67 120.8(3) . . ?
C64 C65 C66 122.2(3) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C61 C66 C65 118.0(3) . . ?
C61 C66 C71 120.5(3) . . ?
C65 C66 C71 121.5(3) . . ?
C69X C67 C68X 120.0(14) . . ?
C69 C67 C70 118.8(8) . . ?
C69X C67 C64 110.0(8) . . ?
C69 C67 C64 109.3(4) . . ?
C68X C67 C64 110.6(9) . . ?
C70 C67 C64 107.8(5) . . ?
C69 C67 C68 105.8(6) . . ?
C70 C67 C68 103.2(6) . . ?
C64 C67 C68 111.8(3) . . ?
C69X C67 C70X 104.9(10) . . ?
C68X C67 C70X 99.6(11) . . ?
C64 C67 C70X 111.0(5) . . ?
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 . . ?
C67 C68X H68D 109.5 . . ?
C67 C68X H68E 109.5 . . ?
H68D C68X H68E 109.5 . . ?
C67 C68X H68F 109.5 . . ?
H68D C68X H68F 109.5 . . ?
H68E C68X H68F 109.5 . . ?
C67 C69X H69D 109.5 . . ?
C67 C69X H69E 109.5 . . ?
H69D C69X H69E 109.5 . . ?
C67 C69X H69F 109.5 . . ?
H69D C69X H69F 109.5 . . ?
H69E C69X H69F 109.5 . . ?
C67 C70X H70D 109.5 . . ?
C67 C70X H70E 109.5 . . ?
H70D C70X H70E 109.5 . . ?
C67 C70X H70F 109.5 . . ?
H70D C70X H70F 109.5 . . ?
H70E C70X H70F 109.5 . . ?
C66 C71 C73 112.9(2) . . ?
C66 C71 H71A 109.0 . . ?
C73 C71 H71A 109.0 . . ?
C66 C71 H71B 109.0 . . ?
C73 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
O7 C72 C73 119.7(3) . . ?
O7 C72 C77 119.5(2) . . ?
C73 C72 C77 120.8(3) . . ?
C74 C73 C72 118.7(3) . . ?
C74 C73 C71 119.8(3) . . ?
C72 C73 C71 121.5(3) . . ?
C73 C74 C75 122.2(3) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C76 117.5(3) . . ?
C74 C75 C78 122.0(3) . . ?
C76 C75 C78 120.5(3) . . ?
C77 C76 C75 122.3(3) . . ?
C77 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C76 C77 C72 118.6(3) . . ?
C76 C77 C82 119.8(3) . . ?
C72 C77 C82 121.6(2) . . ?
C81 C78 C80 111.4(4) . . ?
C79X C78 C80X 110.2(9) . . ?
C81 C78 C75 110.9(3) . . ?
C79X C78 C75 112.8(6) . . ?
C80 C78 C75 107.2(3) . . ?
C80X C78 C75 110.6(6) . . ?
C81 C78 C79 108.2(5) . . ?
C80 C78 C79 108.3(5) . . ?
C75 C78 C79 110.9(3) . . ?
C79X C78 C81X 104.5(10) . . ?
C80X C78 C81X 105.2(9) . . ?
C75 C78 C81X 113.1(5) . . ?
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 . . ?
C77 C82 C84 116.0(2) . . ?
C77 C82 H82A 108.3 . . ?
C84 C82 H82A 108.3 . . ?
C77 C82 H82B 108.3 . . ?
C84 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
O8 C83 C88 118.8(2) . . ?
O8 C83 C84 120.2(2) . . ?
C88 C83 C84 120.9(2) . . ?
C85 C84 C83 117.5(3) . . ?
C85 C84 C82 121.9(2) . . ?
C83 C84 C82 120.3(2) . . ?
C86 C85 C84 122.7(3) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C87 117.9(2) . . ?
C85 C86 C89 120.0(2) . . ?
C87 C86 C89 122.1(3) . . ?
C86 C87 C88 121.1(3) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 H87 119.5 . . ?
C83 C88 C87 119.6(2) . . ?
C83 C88 C93 118.5(2) . . ?
C87 C88 C93 121.6(2) . . ?
C92 C89 C90 107.9(3) . . ?
C92 C89 C91 108.1(3) . . ?
C90 C89 C91 109.5(3) . . ?
C92 C89 C86 112.5(2) . . ?
C90 C89 C86 109.5(2) . . ?
C91 C89 C86 109.3(2) . . ?
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 . . ?
C51 C93 C88 114.0(2) . . ?
C51 C93 H93A 108.8 . . ?
C88 C93 H93A 108.8 . . ?
C51 C93 H93B 108.8 . . ?
C88 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
O5 C94 C95 113.4(2) . . ?
O5 C94 H94A 108.9 . . ?
C95 C94 H94A 108.9 . . ?
O5 C94 H94B 108.9 . . ?
C95 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C96 C95 C94 111.5(3) . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
C94 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 C97 114.3(3) . . ?
C95 C96 H96A 108.7 . . ?
C97 C96 H96A 108.7 . . ?
C95 C96 H96B 108.7 . . ?
C97 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C96 C97 C98 112.5(3) . . ?
C96 C97 H97A 109.1 . . ?
C98 C97 H97A 109.1 . . ?
C96 C97 H97B 109.1 . . ?
C98 C97 H97B 109.1 . . ?
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 . . ?
N1 C99 C100 178.6(10) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N2 C101 C102 176(2) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N2X C1X C2X 179.1(12) . . ?
C1X C2X H2A 109.5 . . ?
C1X C2X H2B 109.5 . . ?
H2A C2X H2B 109.5 . . ?
C1X C2X H2C 109.5 . . ?
H2A C2X H2C 109.5 . . ?
H2B C2X H2C 109.5 . . ?
N3 C103 C104 177.9(8) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N4 C105 C106 178.9(4) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N5 C107 C108 172.8(11) . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N6 C109 C110 176.5(11) . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N7 C111 C112 178.7(7) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
N8 C113 C114 178.5(9) . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ti1 O2 C12 -175.9(4) . . . . ?
O3 Ti1 O2 C12 -81.4(4) . . . . ?
O9 Ti1 O2 C12 38.0(5) . . . . ?
O1 Ti1 O2 C12 106.6(4) . . . . ?
Cl1 Ti1 O2 C12 14.1(4) . . . . ?
O4 Ti1 O3 C23 63.3(2) . . . . ?
O2 Ti1 O3 C23 -41.4(2) . . . . ?
O9 Ti1 O3 C23 159.27(19) . . . . ?
O1 Ti1 O3 C23 5.5(6) . . . . ?
Cl1 Ti1 O3 C23 -126.05(19) . . . . ?
O2 Ti1 O4 C34 45.3(8) . . . . ?
O3 Ti1 O4 C34 -48.3(8) . . . . ?
O9 Ti1 O4 C34 -147.7(8) . . . . ?
O1 Ti1 O4 C34 122.3(8) . . . . ?
Cl1 Ti1 O4 C34 176.2(6) . . . . ?
O8 Ti2 O6 C61 45.1(7) . . . . ?
O7 Ti2 O6 C61 -47.4(7) . . . . ?
O9 Ti2 O6 C61 -146.6(7) . . . . ?
O5 Ti2 O6 C61 123.5(7) . . . . ?
Cl1 Ti2 O6 C61 171.4(5) . . . . ?
O6 Ti2 O7 C72 63.8(2) . . . . ?
O8 Ti2 O7 C72 -41.2(2) . . . . ?
O9 Ti2 O7 C72 160.4(2) . . . . ?
O5 Ti2 O7 C72 8.5(6) . . . . ?
Cl1 Ti2 O7 C72 -124.77(19) . . . . ?
O6 Ti2 O8 C83 -178.3(3) . . . . ?
O7 Ti2 O8 C83 -83.7(3) . . . . ?
O9 Ti2 O8 C83 31.9(5) . . . . ?
O5 Ti2 O8 C83 104.6(3) . . . . ?
Cl1 Ti2 O8 C83 12.8(3) . . . . ?
C45 O1 C1 C2 -74.4(3) . . . . ?
Ti1 O1 C1 C2 89.7(3) . . . . ?
C45 O1 C1 C6 107.2(3) . . . . ?
Ti1 O1 C1 C6 -88.7(3) . . . . ?
C6 C1 C2 C3 -3.9(4) . . . . ?
O1 C1 C2 C3 177.8(3) . . . . ?
C6 C1 C2 C44 173.4(3) . . . . ?
O1 C1 C2 C44 -4.9(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C44 C2 C3 C4 -176.0(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C7 -178.3(3) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C7 C4 C5 C6 177.6(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C11 179.9(3) . . . . ?
C2 C1 C6 C5 3.2(4) . . . . ?
O1 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C11 -176.8(3) . . . . ?
O1 C1 C6 C11 1.5(4) . . . . ?
C3 C4 C7 C10 -0.2(4) . . . . ?
C5 C4 C7 C10 -179.9(3) . . . . ?
C3 C4 C7 C8 120.5(3) . . . . ?
C5 C4 C7 C8 -59.2(4) . . . . ?
C3 C4 C7 C9 -120.9(3) . . . . ?
C5 C4 C7 C9 59.3(4) . . . . ?
C5 C6 C11 C13 -78.2(3) . . . . ?
C1 C6 C11 C13 101.9(3) . . . . ?
Ti1 O2 C12 C13 -105.2(4) . . . . ?
Ti1 O2 C12 C17 73.2(4) . . . . ?
O2 C12 C13 C14 -175.4(2) . . . . ?
C17 C12 C13 C14 6.2(4) . . . . ?
O2 C12 C13 C11 10.4(4) . . . . ?
C17 C12 C13 C11 -168.0(2) . . . . ?
C6 C11 C13 C14 125.1(3) . . . . ?
C6 C11 C13 C12 -60.9(3) . . . . ?
C12 C13 C14 C15 -2.0(4) . . . . ?
C11 C13 C14 C15 172.2(3) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C13 C14 C15 C18 -179.2(3) . . . . ?
C14 C15 C16 C17 2.2(4) . . . . ?
C18 C15 C16 C17 179.4(3) . . . . ?
C15 C16 C17 C12 1.8(4) . . . . ?
C15 C16 C17 C22 -173.7(3) . . . . ?
O2 C12 C17 C16 175.5(2) . . . . ?
C13 C12 C17 C16 -6.1(4) . . . . ?
O2 C12 C17 C22 -9.0(4) . . . . ?
C13 C12 C17 C22 169.4(2) . . . . ?
C14 C15 C18 C19 -10.0(5) . . . . ?
C16 C15 C18 C19 173.0(4) . . . . ?
C14 C15 C18 C21 113.2(4) . . . . ?
C16 C15 C18 C21 -63.9(5) . . . . ?
C14 C15 C18 C20 -129.4(4) . . . . ?
C16 C15 C18 C20 53.6(4) . . . . ?
C16 C17 C22 C24 -124.1(3) . . . . ?
C12 C17 C22 C24 60.5(4) . . . . ?
Ti1 O3 C23 C28 -90.1(3) . . . . ?
Ti1 O3 C23 C24 87.9(3) . . . . ?
O3 C23 C24 C25 179.0(3) . . . . ?
C28 C23 C24 C25 -3.0(4) . . . . ?
O3 C23 C24 C22 -0.6(4) . . . . ?
C28 C23 C24 C22 177.4(3) . . . . ?
C17 C22 C24 C25 80.5(3) . . . . ?
C17 C22 C24 C23 -100.0(3) . . . . ?
C23 C24 C25 C26 2.1(4) . . . . ?
C22 C24 C25 C26 -178.3(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C24 C25 C26 C29 -179.3(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C29 C26 C27 C28 178.5(3) . . . . ?
O3 C23 C28 C27 -179.7(3) . . . . ?
C24 C23 C28 C27 2.3(4) . . . . ?
O3 C23 C28 C33 2.4(4) . . . . ?
C24 C23 C28 C33 -175.6(3) . . . . ?
C26 C27 C28 C23 -0.6(5) . . . . ?
C26 C27 C28 C33 177.3(3) . . . . ?
C27 C26 C29 C30 -116.9(4) . . . . ?
C25 C26 C29 C30 61.9(4) . . . . ?
C27 C26 C29 C31 123.3(4) . . . . ?
C25 C26 C29 C31 -57.9(4) . . . . ?
C27 C26 C29 C32 3.8(5) . . . . ?
C25 C26 C29 C32 -177.4(3) . . . . ?
C23 C28 C33 C35 99.5(3) . . . . ?
C27 C28 C33 C35 -78.4(3) . . . . ?
Ti1 O4 C34 C35 53.5(9) . . . . ?
Ti1 O4 C34 C39 -126.9(7) . . . . ?
O4 C34 C35 C36 -178.8(3) . . . . ?
C39 C34 C35 C36 1.7(4) . . . . ?
O4 C34 C35 C33 1.8(4) . . . . ?
C39 C34 C35 C33 -177.7(3) . . . . ?
C28 C33 C35 C34 -74.7(4) . . . . ?
C28 C33 C35 C36 106.0(3) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C33 C35 C36 C37 179.4(3) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C35 C36 C37 C40 -178.3(3) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C40 C37 C38 C39 177.8(3) . . . . ?
O4 C34 C39 C38 178.4(3) . . . . ?
C35 C34 C39 C38 -2.0(4) . . . . ?
O4 C34 C39 C44 -2.3(4) . . . . ?
C35 C34 C39 C44 177.3(3) . . . . ?
C37 C38 C39 C34 0.6(4) . . . . ?
C37 C38 C39 C44 -178.6(3) . . . . ?
C38 C37 C40 C41 133.4(4) . . . . ?
C36 C37 C40 C41 -49.9(4) . . . . ?
C38 C37 C40 C43 11.1(5) . . . . ?
C36 C37 C40 C43 -172.1(3) . . . . ?
C38 C37 C40 C42 -107.6(4) . . . . ?
C36 C37 C40 C42 69.1(4) . . . . ?
C34 C39 C44 C2 74.5(3) . . . . ?
C38 C39 C44 C2 -106.3(3) . . . . ?
C1 C2 C44 C39 -100.4(3) . . . . ?
C3 C2 C44 C39 76.9(3) . . . . ?
C1 O1 C45 C46 -84.9(3) . . . . ?
Ti1 O1 C45 C46 114.3(3) . . . . ?
O1 C45 C46 C47 -178.2(3) . . . . ?
C45 C46 C47 C48 173.7(3) . . . . ?
C46 C47 C48 C49 -173.5(4) . . . . ?
C94 O5 C50 C51 104.5(3) . . . . ?
Ti2 O5 C50 C51 -85.2(3) . . . . ?
C94 O5 C50 C55 -82.1(3) . . . . ?
Ti2 O5 C50 C55 88.2(3) . . . . ?
O5 C50 C51 C52 174.9(2) . . . . ?
C55 C50 C51 C52 1.5(4) . . . . ?
O5 C50 C51 C93 -2.2(4) . . . . ?
C55 C50 C51 C93 -175.6(3) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C93 C51 C52 C53 177.9(3) . . . . ?
C51 C52 C53 C54 -1.5(4) . . . . ?
C51 C52 C53 C56 176.4(3) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C56 C53 C54 C55 -177.7(3) . . . . ?
C53 C54 C55 C50 1.9(4) . . . . ?
C53 C54 C55 C60 -174.3(3) . . . . ?
C51 C50 C55 C54 -2.8(4) . . . . ?
O5 C50 C55 C54 -176.0(2) . . . . ?
C51 C50 C55 C60 173.2(3) . . . . ?
O5 C50 C55 C60 0.0(4) . . . . ?
C52 C53 C56 C58 161.3(3) . . . . ?
C54 C53 C56 C58 -20.9(4) . . . . ?
C52 C53 C56 C57 -78.2(4) . . . . ?
C54 C53 C56 C57 99.6(4) . . . . ?
C52 C53 C56 C59 40.5(4) . . . . ?
C54 C53 C56 C59 -141.6(3) . . . . ?
C54 C55 C60 C62 72.1(3) . . . . ?
C50 C55 C60 C62 -103.9(3) . . . . ?
Ti2 O6 C61 C66 53.4(8) . . . . ?
Ti2 O6 C61 C62 -127.6(6) . . . . ?
O6 C61 C62 C63 178.3(2) . . . . ?
C66 C61 C62 C63 -2.7(4) . . . . ?
O6 C61 C62 C60 -1.1(4) . . . . ?
C66 C61 C62 C60 177.9(3) . . . . ?
C55 C60 C62 C63 -106.5(3) . . . . ?
C55 C60 C62 C61 72.8(3) . . . . ?
C61 C62 C63 C64 1.1(4) . . . . ?
C60 C62 C63 C64 -179.6(3) . . . . ?
C62 C63 C64 C65 1.0(5) . . . . ?
C62 C63 C64 C67 -179.6(3) . . . . ?
C63 C64 C65 C66 -1.7(5) . . . . ?
C67 C64 C65 C66 178.9(3) . . . . ?
O6 C61 C66 C65 -178.9(3) . . . . ?
C62 C61 C66 C65 2.1(4) . . . . ?
O6 C61 C66 C71 1.6(4) . . . . ?
C62 C61 C66 C71 -177.4(3) . . . . ?
C64 C65 C66 C61 0.2(5) . . . . ?
C64 C65 C66 C71 179.6(3) . . . . ?
C65 C64 C67 C69X 81.8(11) . . . . ?
C63 C64 C67 C69X -97.6(11) . . . . ?
C65 C64 C67 C69 126.3(8) . . . . ?
C63 C64 C67 C69 -53.1(8) . . . . ?
C65 C64 C67 C68X -53.0(13) . . . . ?
C63 C64 C67 C68X 127.6(13) . . . . ?
C65 C64 C67 C70 -103.3(7) . . . . ?
C63 C64 C67 C70 77.3(7) . . . . ?
C65 C64 C67 C68 9.4(6) . . . . ?
C63 C64 C67 C68 -169.9(4) . . . . ?
C65 C64 C67 C70X -162.6(6) . . . . ?
C63 C64 C67 C70X 18.1(7) . . . . ?
C61 C66 C71 C73 -76.4(3) . . . . ?
C65 C66 C71 C73 104.2(3) . . . . ?
Ti2 O7 C72 C73 -90.6(3) . . . . ?
Ti2 O7 C72 C77 88.5(3) . . . . ?
O7 C72 C73 C74 -179.1(3) . . . . ?
C77 C72 C73 C74 1.9(4) . . . . ?
O7 C72 C73 C71 3.1(4) . . . . ?
C77 C72 C73 C71 -176.0(3) . . . . ?
C66 C71 C73 C74 -78.6(3) . . . . ?
C66 C71 C73 C72 99.2(3) . . . . ?
C72 C73 C74 C75 -0.5(4) . . . . ?
C71 C73 C74 C75 177.4(3) . . . . ?
C73 C74 C75 C76 -0.4(4) . . . . ?
C73 C74 C75 C78 176.2(3) . . . . ?
C74 C75 C76 C77 0.0(4) . . . . ?
C78 C75 C76 C77 -176.6(3) . . . . ?
C75 C76 C77 C72 1.3(4) . . . . ?
C75 C76 C77 C82 -178.9(3) . . . . ?
O7 C72 C77 C76 178.7(2) . . . . ?
C73 C72 C77 C76 -2.2(4) . . . . ?
O7 C72 C77 C82 -1.1(4) . . . . ?
C73 C72 C77 C82 178.0(3) . . . . ?
C74 C75 C78 C81 134.0(4) . . . . ?
C76 C75 C78 C81 -49.5(5) . . . . ?
C74 C75 C78 C79X 52.4(11) . . . . ?
C76 C75 C78 C79X -131.1(10) . . . . ?
C74 C75 C78 C80 -104.2(5) . . . . ?
C76 C75 C78 C80 72.3(5) . . . . ?
C74 C75 C78 C80X -71.7(10) . . . . ?
C76 C75 C78 C80X 104.8(10) . . . . ?
C74 C75 C78 C79 13.8(6) . . . . ?
C76 C75 C78 C79 -169.7(5) . . . . ?
C74 C75 C78 C81X 170.7(10) . . . . ?
C76 C75 C78 C81X -12.8(10) . . . . ?
C76 C77 C82 C84 81.6(3) . . . . ?
C72 C77 C82 C84 -98.6(3) . . . . ?
Ti2 O8 C83 C88 -101.3(4) . . . . ?
Ti2 O8 C83 C84 76.5(4) . . . . ?
O8 C83 C84 C85 176.1(2) . . . . ?
C88 C83 C84 C85 -6.2(4) . . . . ?
O8 C83 C84 C82 -10.0(4) . . . . ?
C88 C83 C84 C82 167.7(2) . . . . ?
C77 C82 C84 C85 -126.2(3) . . . . ?
C77 C82 C84 C83 60.2(3) . . . . ?
C83 C84 C85 C86 2.1(4) . . . . ?
C82 C84 C85 C86 -171.7(3) . . . . ?
C84 C85 C86 C87 1.9(4) . . . . ?
C84 C85 C86 C89 179.9(2) . . . . ?
C85 C86 C87 C88 -2.0(4) . . . . ?
C89 C86 C87 C88 -180.0(2) . . . . ?
O8 C83 C88 C87 -176.0(2) . . . . ?
C84 C83 C88 C87 6.2(4) . . . . ?
O8 C83 C88 C93 9.3(4) . . . . ?
C84 C83 C88 C93 -168.5(2) . . . . ?
C86 C87 C88 C83 -2.0(4) . . . . ?
C86 C87 C88 C93 172.5(2) . . . . ?
C85 C86 C89 C92 -179.6(3) . . . . ?
C87 C86 C89 C92 -1.7(4) . . . . ?
C85 C86 C89 C90 -59.7(3) . . . . ?
C87 C86 C89 C90 118.2(3) . . . . ?
C85 C86 C89 C91 60.2(3) . . . . ?
C87 C86 C89 C91 -121.8(3) . . . . ?
C52 C51 C93 C88 -69.2(3) . . . . ?
C50 C51 C93 C88 107.9(3) . . . . ?
C83 C88 C93 C51 -60.6(3) . . . . ?
C87 C88 C93 C51 124.9(3) . . . . ?
C50 O5 C94 C95 -86.9(3) . . . . ?
Ti2 O5 C94 C95 104.9(3) . . . . ?
O5 C94 C95 C96 -175.1(2) . . . . ?
C94 C95 C96 C97 176.9(3) . . . . ?
C95 C96 C97 C98 -175.2(4) . . . . ?

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 N3 0.843(18) 1.93(2) 2.761(5) 170(3) . yes
C45 H45A O7 0.99 2.45 3.147(4) 127.0 . yes
C45 H45B N5 0.99 2.63 3.580(9) 161.6 2_546 yes
C104 H10J N6 0.98 2.50 3.435(13) 159.5 1_565 yes
C104 H10K N8 0.98 2.58 3.531(10) 162.7 1_565 yes
C108 H10P N6 0.98 2.58 3.329(13) 132.9 1_565 yes
C108 H10Q N4 0.98 2.65 3.241(7) 118.7 1_565 yes
C110 H11D N5 0.98 2.38 3.306(19) 158.0 2_546 yes
C112 H11H N2 0.98 2.86 3.801(15) 160.6 3_666 yes
C114 H11I N2X 0.98 2.62 3.520(12) 152.3 4_666 yes

_refine_diff_density_max         1.404
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.082

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1954694'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H58 Cl N O4 Ti, C2 H3 N'
_chemical_formula_sum            'C49 H61 Cl N2 O4 Ti'
_chemical_formula_weight         825.34

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.14575(13)
_cell_length_b                   18.0271(2)
_cell_length_c                   21.0909(2)
_cell_angle_alpha                95.2564(9)
_cell_angle_beta                 105.3553(9)
_cell_angle_gamma                90.2869(9)
_cell_volume                     4432.27(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31277
_cell_measurement_theta_min      7.2830
_cell_measurement_theta_max      70.3030

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.540
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
;  
Rigaku 007HF equipped with an AFC11 goniometer and HyPix 6000 detector. 
;
_diffrn_radiation_monochromator  'Varimax focusing mirrors'
_diffrn_measurement_device       'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            68296
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.445
_diffrn_reflns_theta_max         68.271
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             31744
_reflns_number_gt                29425
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_twin_special_details            
;
Component 2 rotated by 179.9788° 
 around [0.91 -0.01 -0.42] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+0.5665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31744
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.20627(2) -0.03168(2) 0.19613(2) 0.01772(8) Uani 1 1 d . . . . .
Cl1 Cl 0.28467(3) -0.10627(2) 0.12389(2) 0.02502(10) Uani 1 1 d . . . . .
O1 O 0.02776(9) -0.09081(6) 0.15324(6) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.14028(9) 0.03164(7) 0.13830(6) 0.0204(2) Uani 1 1 d . . . . .
O3 O 0.33071(9) 0.03054(6) 0.23834(6) 0.0204(2) Uani 1 1 d . . . . .
O4 O 0.13864(9) -0.00826(6) 0.26466(6) 0.0188(2) Uani 1 1 d . . . . .
C1 C -0.06683(13) -0.05006(9) 0.16292(8) 0.0180(3) Uani 1 1 d . . . . .
C2 C -0.10055(13) -0.05756(9) 0.22038(8) 0.0183(3) Uani 1 1 d . . . . .
C3 C -0.19423(13) -0.01759(9) 0.22983(8) 0.0199(3) Uani 1 1 d . . . . .
H3 H -0.217311 -0.021791 0.269052 0.024 Uiso 1 1 calc R U . . .
C4 C -0.25461(13) 0.02793(9) 0.18400(9) 0.0202(3) Uani 1 1 d . . . . .
C5 C -0.21588(13) 0.03495(9) 0.12805(9) 0.0196(3) Uani 1 1 d . . . . .
H5 H -0.255263 0.066569 0.096399 0.024 Uiso 1 1 calc R U . . .
C6 C -0.12160(13) -0.00264(9) 0.11677(8) 0.0185(3) Uani 1 1 d . . . . .
C7 C -0.36609(14) 0.06504(10) 0.18967(9) 0.0238(4) Uani 1 1 d . . . . .
C8 C -0.38326(16) 0.06381(11) 0.25887(10) 0.0303(4) Uani 1 1 d . . . . .
H8A H -0.318921 0.090294 0.291335 0.045 Uiso 1 1 calc R U . . .
H8B H -0.387419 0.012076 0.269038 0.045 Uiso 1 1 calc R U . . .
H8C H -0.454435 0.088285 0.260548 0.045 Uiso 1 1 calc R U . . .
C9 C -0.46500(15) 0.02072(12) 0.13917(12) 0.0354(5) Uani 1 1 d . . . . .
H9A H -0.537648 0.043164 0.140789 0.053 Uiso 1 1 calc R U . . .
H9B H -0.465597 -0.031025 0.149873 0.053 Uiso 1 1 calc R U . . .
H9C H -0.454691 0.021812 0.094724 0.053 Uiso 1 1 calc R U . . .
C10 C -0.36716(15) 0.14634(10) 0.17396(10) 0.0271(4) Uani 1 1 d . . . . .
H10A H -0.439938 0.167990 0.176432 0.041 Uiso 1 1 calc R U . . .
H10B H -0.358038 0.148495 0.129363 0.041 Uiso 1 1 calc R U . . .
H10C H -0.304205 0.174574 0.206034 0.041 Uiso 1 1 calc R U . . .
C11 C -0.08088(14) 0.01353(9) 0.05730(8) 0.0198(3) Uani 1 1 d . . . . .
H11A H -0.147283 0.014282 0.018220 0.024 Uiso 1 1 calc R U . . .
H11B H -0.030200 -0.026335 0.047698 0.024 Uiso 1 1 calc R U . . .
C12 C 0.09547(13) 0.09273(9) 0.11054(8) 0.0183(3) Uani 1 1 d . . . . .
C13 C -0.01666(13) 0.08812(9) 0.07051(8) 0.0181(3) Uani 1 1 d . . . . .
C14 C -0.06683(14) 0.15309(10) 0.04744(8) 0.0192(3) Uani 1 1 d . . . . .
H14 H -0.143422 0.150866 0.020711 0.023 Uiso 1 1 calc R U . . .
C15 C -0.00669(14) 0.22171(9) 0.06282(8) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.10818(14) 0.22266(9) 0.09874(8) 0.0193(3) Uani 1 1 d . . . . .
H16 H 0.151109 0.268385 0.107253 0.023 Uiso 1 1 calc R U . . .
C17 C 0.16138(13) 0.15899(9) 0.12232(8) 0.0186(3) Uani 1 1 d . . . . .
C18 C -0.06386(14) 0.29563(10) 0.04611(9) 0.0225(4) Uani 1 1 d . . . . .
C19 C -0.07056(16) 0.33780(11) 0.11173(9) 0.0276(4) Uani 1 1 d . . . . .
H19A H -0.113370 0.307166 0.133657 0.041 Uiso 1 1 calc R U . . .
H19B H -0.109390 0.384778 0.102956 0.041 Uiso 1 1 calc R U . . .
H19C H 0.006803 0.348310 0.140369 0.041 Uiso 1 1 calc R U . . .
C20 C -0.18517(16) 0.28470(11) 0.00054(10) 0.0313(4) Uani 1 1 d . . . . .
H20A H -0.182751 0.256362 -0.040984 0.047 Uiso 1 1 calc R U . . .
H20B H -0.217765 0.333431 -0.008686 0.047 Uiso 1 1 calc R U . . .
H20C H -0.232622 0.257300 0.022114 0.047 Uiso 1 1 calc R U . . .
C21 C 0.00726(17) 0.34237(11) 0.01330(10) 0.0308(4) Uani 1 1 d . . . . .
H21A H 0.082958 0.353628 0.043742 0.046 Uiso 1 1 calc R U . . .
H21B H -0.031210 0.388997 0.002355 0.046 Uiso 1 1 calc R U . . .
H21C H 0.015485 0.314364 -0.027181 0.046 Uiso 1 1 calc R U . . .
C22 C 0.28531(13) 0.15989(9) 0.16221(8) 0.0196(3) Uani 1 1 d . . . . .
H22A H 0.322087 0.114899 0.147807 0.024 Uiso 1 1 calc R U . . .
H22B H 0.325730 0.204097 0.153527 0.024 Uiso 1 1 calc R U . . .
C23 C 0.31625(13) 0.09825(9) 0.26991(9) 0.0192(3) Uani 1 1 d . . . . .
C24 C 0.29677(13) 0.16194(9) 0.23560(8) 0.0193(3) Uani 1 1 d . . . . .
C25 C 0.28041(13) 0.22946(9) 0.26953(9) 0.0204(3) Uani 1 1 d . . . . .
H25 H 0.267726 0.272605 0.246167 0.025 Uiso 1 1 calc R U . . .
C26 C 0.28187(14) 0.23638(10) 0.33592(9) 0.0218(3) Uani 1 1 d . . . . .
C27 C 0.30203(14) 0.17149(10) 0.36877(9) 0.0224(3) Uani 1 1 d . . . . .
H27 H 0.304986 0.174596 0.414402 0.027 Uiso 1 1 calc R U . . .
C28 C 0.31784(13) 0.10279(10) 0.33710(9) 0.0206(3) Uani 1 1 d . . . . .
C29 C 0.26182(16) 0.31068(10) 0.37242(9) 0.0263(4) Uani 1 1 d . . . . .
C30 C 0.2273(2) 0.37147(12) 0.32525(11) 0.0390(5) Uani 1 1 d . . . . .
H30A H 0.157049 0.355508 0.291273 0.059 Uiso 1 1 calc R U . . .
H30B H 0.288551 0.380032 0.304196 0.059 Uiso 1 1 calc R U . . .
H30C H 0.214283 0.417720 0.350107 0.059 Uiso 1 1 calc R U . . .
C31 C 0.37262(18) 0.33756(12) 0.42474(11) 0.0382(5) Uani 1 1 d . . . . .
H31A H 0.431679 0.348580 0.402760 0.057 Uiso 1 1 calc R U . . .
H31B H 0.398590 0.298499 0.454213 0.057 Uiso 1 1 calc R U . . .
H31C H 0.358083 0.382701 0.450524 0.057 Uiso 1 1 calc R U . . .
C32 C 0.16694(19) 0.30003(12) 0.40658(12) 0.0388(5) Uani 1 1 d . . . . .
H32A H 0.156483 0.347019 0.431291 0.058 Uiso 1 1 calc R U . . .
H32B H 0.188126 0.261386 0.437039 0.058 Uiso 1 1 calc R U . . .
H32C H 0.095514 0.284878 0.373277 0.058 Uiso 1 1 calc R U . . .
C33 C 0.33586(14) 0.03396(10) 0.37415(9) 0.0224(3) Uani 1 1 d . . . . .
H33A H 0.385045 0.048364 0.419210 0.027 Uiso 1 1 calc R U . . .
H33B H 0.378431 -0.001863 0.351931 0.027 Uiso 1 1 calc R U . . .
C34 C 0.13772(14) -0.02818(9) 0.32487(8) 0.0190(3) Uani 1 1 d . . . . .
C35 C 0.22903(14) -0.00621(9) 0.38035(9) 0.0211(3) Uani 1 1 d . . . . .
C36 C 0.22540(14) -0.02864(10) 0.44130(9) 0.0229(4) Uani 1 1 d . . . . .
H36 H 0.286186 -0.013093 0.479015 0.028 Uiso 1 1 calc R U . . .
C37 C 0.13625(15) -0.07300(10) 0.44938(9) 0.0226(4) Uani 1 1 d . . . . .
C38 C 0.04930(14) -0.09536(9) 0.39294(9) 0.0219(3) Uani 1 1 d . . . . .
H38 H -0.011811 -0.126106 0.396915 0.026 Uiso 1 1 calc R U . . .
C39 C 0.04839(14) -0.07445(9) 0.33094(8) 0.0196(3) Uani 1 1 d . . . . .
C40 C 0.14047(15) -0.09940(10) 0.51737(9) 0.0255(4) Uani 1 1 d . . . . .
C41 C 0.16233(19) -0.03326(12) 0.57032(10) 0.0369(5) Uani 1 1 d . . . . .
H41A H 0.236864 -0.009694 0.573826 0.055 Uiso 1 1 calc R U . . .
H41B H 0.161749 -0.050720 0.612889 0.055 Uiso 1 1 calc R U . . .
H41C H 0.102400 0.003039 0.558192 0.055 Uiso 1 1 calc R U . . .
C42 C 0.23710(19) -0.15438(13) 0.53487(11) 0.0385(5) Uani 1 1 d . . . . .
H42A H 0.310253 -0.129069 0.538103 0.058 Uiso 1 1 calc R U . . .
H42B H 0.224219 -0.196233 0.500400 0.058 Uiso 1 1 calc R U . . .
H42C H 0.238662 -0.173011 0.577306 0.058 Uiso 1 1 calc R U . . .
C43 C 0.02815(18) -0.13835(14) 0.51793(10) 0.0387(5) Uani 1 1 d . . . . .
H43A H 0.033872 -0.153327 0.562168 0.058 Uiso 1 1 calc R U . . .
H43B H 0.013557 -0.182577 0.485875 0.058 Uiso 1 1 calc R U . . .
H43C H -0.034717 -0.104022 0.506090 0.058 Uiso 1 1 calc R U . . .
C44 C -0.04163(14) -0.10914(9) 0.27055(9) 0.0205(3) Uani 1 1 d . . . . .
H44A H -0.005015 -0.148207 0.247724 0.025 Uiso 1 1 calc R U . . .
H44B H -0.100931 -0.134222 0.286111 0.025 Uiso 1 1 calc R U . . .
C45 C -0.00403(15) -0.15995(10) 0.11153(10) 0.0248(4) Uani 1 1 d . . . . .
H45A H -0.048813 -0.191833 0.131275 0.037 Uiso 1 1 calc R U . . .
H45B H 0.065058 -0.185517 0.107295 0.037 Uiso 1 1 calc R U . . .
H45C H -0.049865 -0.149368 0.067736 0.037 Uiso 1 1 calc R U . . .
N1 N 0.24267(12) -0.13388(8) 0.25228(8) 0.0241(3) Uani 1 1 d . . . . .
C46 C 0.23662(14) -0.17930(10) 0.28591(9) 0.0235(4) Uani 1 1 d . . . . .
C47 C 0.22594(16) -0.23517(11) 0.32969(10) 0.0290(4) Uani 1 1 d . . . . .
H47A H 0.242880 -0.211944 0.375216 0.043 Uiso 1 1 calc R U . . .
H47B H 0.279884 -0.274796 0.326883 0.043 Uiso 1 1 calc R U . . .
H47C H 0.147869 -0.256421 0.316473 0.043 Uiso 1 1 calc R U . . .
Ti2 Ti 0.47711(2) 0.46866(2) 0.19973(2) 0.01828(8) Uani 1 1 d . . . . .
Cl2 Cl 0.33016(3) 0.39336(2) 0.12897(2) 0.02622(10) Uani 1 1 d . . . . .
O5 O 0.61366(9) 0.40934(6) 0.15519(6) 0.0189(2) Uani 1 1 d . . . . .
O6 O 0.48866(9) 0.53158(7) 0.14122(6) 0.0203(2) Uani 1 1 d . . . . .
O7 O 0.39408(9) 0.53112(6) 0.24282(6) 0.0208(2) Uani 1 1 d . . . . .
O8 O 0.60962(9) 0.49258(6) 0.26694(6) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.49472(12) 0.36611(8) 0.25619(8) 0.0247(3) Uani 1 1 d . . . . .
C48 C 0.71714(13) 0.45045(9) 0.16356(8) 0.0177(3) Uani 1 1 d . . . . .
C49 C 0.80511(13) 0.44327(9) 0.22048(8) 0.0185(3) Uani 1 1 d . . . . .
C50 C 0.90738(13) 0.48376(9) 0.22873(8) 0.0195(3) Uani 1 1 d . . . . .
H50 H 0.967378 0.480247 0.267668 0.023 Uiso 1 1 calc R U . . .
C51 C 0.92419(13) 0.52894(9) 0.18189(9) 0.0198(3) Uani 1 1 d . . . . .
C52 C 0.83271(14) 0.53533(10) 0.12658(9) 0.0196(3) Uani 1 1 d . . . . .
H52 H 0.841979 0.566666 0.094405 0.024 Uiso 1 1 calc R U . . .
C53 C 0.72803(13) 0.49741(9) 0.11672(8) 0.0184(3) Uani 1 1 d . . . . .
C54 C 1.04041(14) 0.56663(10) 0.18641(9) 0.0230(4) Uani 1 1 d . . . . .
C55 C 1.12385(15) 0.56414(11) 0.25469(10) 0.0296(4) Uani 1 1 d . . . . .
H55A H 1.195610 0.590158 0.256068 0.044 Uiso 1 1 calc R U . . .
H55B H 1.138898 0.512144 0.263311 0.044 Uiso 1 1 calc R U . . .
H55C H 1.090480 0.588519 0.288407 0.044 Uiso 1 1 calc R U . . .
C56 C 1.08986(16) 0.52414(12) 0.13393(11) 0.0338(5) Uani 1 1 d . . . . .
H56A H 1.035115 0.523896 0.090415 0.051 Uiso 1 1 calc R U . . .
H56B H 1.104316 0.472742 0.144744 0.051 Uiso 1 1 calc R U . . .
H56C H 1.161615 0.548742 0.133239 0.051 Uiso 1 1 calc R U . . .
C57 C 1.02622(15) 0.64854(10) 0.17237(10) 0.0267(4) Uani 1 1 d . . . . .
H57A H 0.997442 0.675992 0.206670 0.040 Uiso 1 1 calc R U . . .
H57B H 0.971897 0.651589 0.129150 0.040 Uiso 1 1 calc R U . . .
H57C H 1.100263 0.670365 0.172335 0.040 Uiso 1 1 calc R U . . .
C58 C 0.63102(14) 0.51309(9) 0.05788(8) 0.0198(3) Uani 1 1 d . . . . .
H58A H 0.659837 0.513610 0.018189 0.024 Uiso 1 1 calc R U . . .
H58B H 0.571119 0.473192 0.049172 0.024 Uiso 1 1 calc R U . . .
C59 C 0.50737(13) 0.59253(9) 0.11260(8) 0.0184(3) Uani 1 1 d . . . . .
C60 C 0.58064(13) 0.58765(9) 0.07154(8) 0.0182(3) Uani 1 1 d . . . . .
C61 C 0.60864(13) 0.65253(10) 0.04725(8) 0.0192(3) Uani 1 1 d . . . . .
H61 H 0.659050 0.650122 0.019569 0.023 Uiso 1 1 calc R U . . .
C62 C 0.56391(13) 0.72118(9) 0.06286(8) 0.0195(3) Uani 1 1 d . . . . .
C63 C 0.48410(13) 0.72235(9) 0.10025(8) 0.0193(3) Uani 1 1 d . . . . .
H63 H 0.449762 0.768051 0.108917 0.023 Uiso 1 1 calc R U . . .
C64 C 0.45364(13) 0.65901(9) 0.12498(8) 0.0183(3) Uani 1 1 d . . . . .
C65 C 0.60534(14) 0.79483(10) 0.04520(9) 0.0228(4) Uani 1 1 d . . . . .
C66 C 0.67276(16) 0.83805(11) 0.11025(10) 0.0275(4) Uani 1 1 d . . . . .
H66A H 0.622689 0.847197 0.139553 0.041 Uiso 1 1 calc R U . . .
H66B H 0.701155 0.885753 0.100975 0.041 Uiso 1 1 calc R U . . .
H66C H 0.737434 0.808745 0.131702 0.041 Uiso 1 1 calc R U . . .
C67 C 0.50344(16) 0.84057(11) 0.01182(10) 0.0304(4) Uani 1 1 d . . . . .
H67A H 0.457146 0.811468 -0.027903 0.046 Uiso 1 1 calc R U . . .
H67B H 0.531563 0.886763 -0.000455 0.046 Uiso 1 1 calc R U . . .
H67C H 0.456658 0.852663 0.042535 0.046 Uiso 1 1 calc R U . . .
C68 C 0.68415(17) 0.78369(11) -0.00045(10) 0.0308(4) Uani 1 1 d . . . . .
H68A H 0.751561 0.756892 0.021338 0.046 Uiso 1 1 calc R U . . .
H68B H 0.708139 0.832351 -0.010304 0.046 Uiso 1 1 calc R U . . .
H68C H 0.643255 0.754699 -0.041647 0.046 Uiso 1 1 calc R U . . .
C69 C 0.36862(13) 0.66000(10) 0.16629(9) 0.0203(3) Uani 1 1 d . . . . .
H69A H 0.320295 0.703977 0.157817 0.024 Uiso 1 1 calc R U . . .
H69B H 0.318155 0.614826 0.152668 0.024 Uiso 1 1 calc R U . . .
C70 C 0.43889(13) 0.59896(9) 0.27395(9) 0.0202(3) Uani 1 1 d . . . . .
C71 C 0.42661(13) 0.66270(9) 0.23950(9) 0.0194(3) Uani 1 1 d . . . . .
C72 C 0.47487(13) 0.73068(10) 0.27316(9) 0.0209(3) Uani 1 1 d . . . . .
H72 H 0.466009 0.773771 0.249717 0.025 Uiso 1 1 calc R U . . .
C73 C 0.53513(14) 0.73763(10) 0.33938(9) 0.0229(4) Uani 1 1 d . . . . .
C74 C 0.54610(14) 0.67282(10) 0.37218(9) 0.0235(4) Uani 1 1 d . . . . .
H74 H 0.586209 0.676061 0.417657 0.028 Uiso 1 1 calc R U . . .
C75 C 0.50058(14) 0.60386(10) 0.34081(9) 0.0218(3) Uani 1 1 d . . . . .
C76 C 0.58837(16) 0.81255(10) 0.37607(10) 0.0283(4) Uani 1 1 d . . . . .
C77 C 0.5807(2) 0.87337(12) 0.32933(12) 0.0428(5) Uani 1 1 d . . . . .
H77A H 0.616192 0.919753 0.354502 0.064 Uiso 1 1 calc R U . . .
H77B H 0.500361 0.881452 0.307665 0.064 Uiso 1 1 calc R U . . .
H77C H 0.620766 0.857933 0.295822 0.064 Uiso 1 1 calc R U . . .
C78 C 0.52416(19) 0.83873(13) 0.42755(12) 0.0414(5) Uani 1 1 d . . . . .
H78A H 0.559821 0.885305 0.452231 0.062 Uiso 1 1 calc R U . . .
H78B H 0.527527 0.800506 0.458142 0.062 Uiso 1 1 calc R U . . .
H78C H 0.444230 0.847047 0.405073 0.062 Uiso 1 1 calc R U . . .
C79 C 0.71385(18) 0.80294(13) 0.41187(13) 0.0439(5) Uani 1 1 d . . . . .
H79A H 0.755625 0.785834 0.379642 0.066 Uiso 1 1 calc R U . . .
H79B H 0.719169 0.766055 0.443842 0.066 Uiso 1 1 calc R U . . .
H79C H 0.747130 0.850757 0.435062 0.066 Uiso 1 1 calc R U . . .
C80 C 0.51760(15) 0.53509(10) 0.37786(9) 0.0239(4) Uani 1 1 d . . . . .
H80A H 0.454367 0.498880 0.356087 0.029 Uiso 1 1 calc R U . . .
H80B H 0.511073 0.549303 0.423158 0.029 Uiso 1 1 calc R U . . .
C81 C 0.66768(14) 0.47339(9) 0.32696(8) 0.0196(3) Uani 1 1 d . . . . .
C82 C 0.63020(14) 0.49572(9) 0.38311(9) 0.0219(3) Uani 1 1 d . . . . .
C83 C 0.69216(15) 0.47464(10) 0.44386(9) 0.0243(4) Uani 1 1 d . . . . .
H83 H 0.668224 0.490959 0.482082 0.029 Uiso 1 1 calc R U . . .
C84 C 0.78809(15) 0.43050(10) 0.45108(9) 0.0238(4) Uani 1 1 d . . . . .
C85 C 0.82057(14) 0.40761(9) 0.39402(9) 0.0218(3) Uani 1 1 d . . . . .
H85 H 0.885069 0.377126 0.397472 0.026 Uiso 1 1 calc R U . . .
C86 C 0.76232(14) 0.42761(9) 0.33214(8) 0.0199(3) Uani 1 1 d . . . . .
C87 C 0.85095(16) 0.40741(11) 0.51940(9) 0.0274(4) Uani 1 1 d . . . . .
C88 C 0.90502(18) 0.47665(12) 0.56504(10) 0.0340(4) Uani 1 1 d . . . . .
H88A H 0.960425 0.500588 0.546465 0.051 Uiso 1 1 calc R U . . .
H88B H 0.943895 0.461885 0.608785 0.051 Uiso 1 1 calc R U . . .
H88C H 0.845275 0.511711 0.569044 0.051 Uiso 1 1 calc R U . . .
C89 C 0.76494(19) 0.37016(12) 0.54960(11) 0.0379(5) Uani 1 1 d . . . . .
H89A H 0.805219 0.353919 0.592538 0.057 Uiso 1 1 calc R U . . .
H89B H 0.727705 0.326899 0.519984 0.057 Uiso 1 1 calc R U . . .
H89C H 0.707151 0.405944 0.555504 0.057 Uiso 1 1 calc R U . . .
C90 C 0.9455(2) 0.35259(13) 0.51554(10) 0.0388(5) Uani 1 1 d . . . . .
H90A H 1.004529 0.377160 0.500205 0.058 Uiso 1 1 calc R U . . .
H90B H 0.913047 0.309232 0.484542 0.058 Uiso 1 1 calc R U . . .
H90C H 0.979430 0.336308 0.559389 0.058 Uiso 1 1 calc R U . . .
C91 C 0.79361(14) 0.39226(9) 0.27109(9) 0.0206(3) Uani 1 1 d . . . . .
H91A H 0.866933 0.367038 0.285888 0.025 Uiso 1 1 calc R U . . .
H91B H 0.734773 0.353256 0.249059 0.025 Uiso 1 1 calc R U . . .
C92 C 0.60568(15) 0.33961(10) 0.11415(10) 0.0253(4) Uani 1 1 d . . . . .
H92A H 0.609503 0.349539 0.069854 0.038 Uiso 1 1 calc R U . . .
H92B H 0.533034 0.313753 0.111117 0.038 Uiso 1 1 calc R U . . .
H92C H 0.669103 0.308301 0.133674 0.038 Uiso 1 1 calc R U . . .
C93 C 0.53210(14) 0.32055(10) 0.28894(9) 0.0239(4) Uani 1 1 d . . . . .
C94 C 0.58413(16) 0.26413(11) 0.33189(10) 0.0299(4) Uani 1 1 d . . . . .
H94A H 0.649898 0.243989 0.318132 0.045 Uiso 1 1 calc R U . . .
H94B H 0.527980 0.223807 0.328776 0.045 Uiso 1 1 calc R U . . .
H94C H 0.609492 0.286677 0.377637 0.045 Uiso 1 1 calc R U . . .
N3 N -0.13712(15) 0.21057(10) 0.31640(9) 0.0366(4) Uani 1 1 d . . . . .
C95 C -0.07728(15) 0.18379(11) 0.28783(10) 0.0279(4) Uani 1 1 d . . . . .
C96 C -0.00189(17) 0.14985(12) 0.25078(12) 0.0357(5) Uani 1 1 d . . . . .
H96A H -0.013962 0.171899 0.208784 0.054 Uiso 1 1 calc R U . . .
H96B H -0.018705 0.096084 0.242085 0.054 Uiso 1 1 calc R U . . .
H96C H 0.077736 0.158729 0.276545 0.054 Uiso 1 1 calc R U . . .
N4 N 0.93440(15) 0.70980(11) 0.31932(9) 0.0387(4) Uani 1 1 d . . . . .
C97 C 0.84779(16) 0.68356(11) 0.29035(10) 0.0292(4) Uani 1 1 d . . . . .
C98 C 0.73755(16) 0.65110(12) 0.25230(12) 0.0353(5) Uani 1 1 d . . . . .
H98A H 0.715558 0.671211 0.209241 0.053 Uiso 1 1 calc R U . . .
H98B H 0.679966 0.663389 0.276211 0.053 Uiso 1 1 calc R U . . .
H98C H 0.742867 0.596845 0.245825 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.7831(12) . ?
Ti1 O3 1.8500(12) . ?
Ti1 O4 1.8607(12) . ?
Ti1 N1 2.2633(16) . ?
Ti1 O1 2.3275(11) . ?
Ti1 Cl1 2.3328(5) . ?
O1 C1 1.4165(19) . ?
O1 C45 1.446(2) . ?
O2 C12 1.344(2) . ?
O3 C23 1.371(2) . ?
O4 C34 1.354(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.395(2) . ?
C2 C3 1.398(2) . ?
C2 C44 1.511(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 C7 1.541(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.515(2) . ?
C7 C8 1.530(3) . ?
C7 C10 1.531(3) . ?
C7 C9 1.540(3) . ?
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 1.517(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(2) . ?
C12 C17 1.400(2) . ?
C13 C14 1.391(2) . ?
C14 C15 1.400(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(2) . ?
C15 C18 1.532(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.517(2) . ?
C18 C20 1.532(2) . ?
C18 C21 1.533(3) . ?
C18 C19 1.539(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.514(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.401(2) . ?
C23 C28 1.407(2) . ?
C24 C25 1.397(2) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(3) . ?
C26 C29 1.536(2) . ?
C27 C28 1.391(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.512(2) . ?
C29 C32 1.532(3) . ?
C29 C30 1.533(3) . ?
C29 C31 1.540(3) . ?
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 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.405(2) . ?
C34 C35 1.407(2) . ?
C35 C36 1.394(3) . ?
C36 C37 1.398(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C40 1.540(2) . ?
C38 C39 1.391(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.523(2) . ?
C40 C41 1.528(3) . ?
C40 C42 1.531(3) . ?
C40 C43 1.535(3) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 C46 1.146(2) . ?
C46 C47 1.455(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Ti2 O6 1.7819(12) . ?
Ti2 O7 1.8493(12) . ?
Ti2 O8 1.8597(12) . ?
Ti2 N2 2.2703(16) . ?
Ti2 O5 2.3314(11) . ?
Ti2 Cl2 2.3344(5) . ?
O5 C48 1.4174(19) . ?
O5 C92 1.447(2) . ?
O6 C59 1.347(2) . ?
O7 C70 1.371(2) . ?
O8 C81 1.353(2) . ?
N2 C93 1.140(2) . ?
C48 C53 1.390(2) . ?
C48 C49 1.397(2) . ?
C49 C50 1.400(2) . ?
C49 C91 1.504(2) . ?
C50 C51 1.390(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(2) . ?
C51 C54 1.540(2) . ?
C52 C53 1.397(2) . ?
C52 H52 0.9500 . ?
C53 C58 1.517(2) . ?
C54 C55 1.531(3) . ?
C54 C57 1.534(3) . ?
C54 C56 1.541(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.515(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.395(2) . ?
C59 C64 1.404(2) . ?
C60 C61 1.394(2) . ?
C61 C62 1.401(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.401(2) . ?
C62 C65 1.529(2) . ?
C63 C64 1.386(2) . ?
C63 H63 0.9500 . ?
C64 C69 1.517(2) . ?
C65 C68 1.529(2) . ?
C65 C67 1.537(2) . ?
C65 C66 1.537(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.514(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.403(2) . ?
C70 C75 1.405(3) . ?
C71 C72 1.401(2) . ?
C72 C73 1.389(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(3) . ?
C73 C76 1.541(2) . ?
C74 C75 1.392(3) . ?
C74 H74 0.9500 . ?
C75 C80 1.512(2) . ?
C76 C77 1.528(3) . ?
C76 C79 1.530(3) . ?
C76 C78 1.539(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.526(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.404(2) . ?
C81 C86 1.405(2) . ?
C82 C83 1.390(3) . ?
C83 C84 1.397(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(3) . ?
C84 C87 1.537(2) . ?
C85 C86 1.390(2) . ?
C85 H85 0.9500 . ?
C86 C91 1.523(2) . ?
C87 C90 1.532(3) . ?
C87 C88 1.534(3) . ?
C87 C89 1.540(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.458(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N3 C95 1.143(3) . ?
C95 C96 1.456(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N4 C97 1.143(3) . ?
C97 C98 1.455(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti1 O3 95.42(5) . . ?
O2 Ti1 O4 101.81(5) . . ?
O3 Ti1 O4 90.80(5) . . ?
O2 Ti1 N1 162.41(6) . . ?
O3 Ti1 N1 102.17(5) . . ?
O4 Ti1 N1 78.37(5) . . ?
O2 Ti1 O1 80.07(5) . . ?
O3 Ti1 O1 167.56(5) . . ?
O4 Ti1 O1 78.91(4) . . ?
N1 Ti1 O1 82.74(5) . . ?
O2 Ti1 Cl1 96.31(4) . . ?
O3 Ti1 Cl1 100.26(4) . . ?
O4 Ti1 Cl1 157.78(4) . . ?
N1 Ti1 Cl1 80.47(4) . . ?
O1 Ti1 Cl1 91.79(3) . . ?
C1 O1 C45 113.65(12) . . ?
C1 O1 Ti1 116.05(9) . . ?
C45 O1 Ti1 129.91(9) . . ?
C12 O2 Ti1 163.56(11) . . ?
C23 O3 Ti1 120.71(9) . . ?
C34 O4 Ti1 141.47(10) . . ?
C6 C1 C2 121.71(15) . . ?
C6 C1 O1 120.17(14) . . ?
C2 C1 O1 118.09(15) . . ?
C1 C2 C3 118.14(15) . . ?
C1 C2 C44 121.94(14) . . ?
C3 C2 C44 119.88(15) . . ?
C4 C3 C2 122.32(15) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.35(15) . . ?
C3 C4 C7 122.93(15) . . ?
C5 C4 C7 119.54(15) . . ?
C6 C5 C4 122.63(16) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C1 C6 C5 117.77(15) . . ?
C1 C6 C11 123.72(15) . . ?
C5 C6 C11 118.42(15) . . ?
C8 C7 C10 107.94(15) . . ?
C8 C7 C9 109.25(16) . . ?
C10 C7 C9 109.41(16) . . ?
C8 C7 C4 112.00(15) . . ?
C10 C7 C4 111.23(14) . . ?
C9 C7 C4 106.98(14) . . ?
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 110.19(13) . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
C13 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C13 118.60(15) . . ?
O2 C12 C17 119.68(14) . . ?
C13 C12 C17 121.71(15) . . ?
C14 C13 C12 118.47(15) . . ?
C14 C13 C11 122.68(15) . . ?
C12 C13 C11 118.75(15) . . ?
C13 C14 C15 121.31(15) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 118.15(15) . . ?
C16 C15 C18 119.15(15) . . ?
C14 C15 C18 122.55(15) . . ?
C17 C16 C15 122.12(15) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 117.80(15) . . ?
C16 C17 C22 122.38(15) . . ?
C12 C17 C22 119.78(15) . . ?
C20 C18 C15 112.68(14) . . ?
C20 C18 C21 108.75(15) . . ?
C15 C18 C21 110.66(14) . . ?
C20 C18 C19 108.39(14) . . ?
C15 C18 C19 106.96(14) . . ?
C21 C18 C19 109.32(15) . . ?
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 111.97(13) . . ?
C24 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C24 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C24 120.77(15) . . ?
O3 C23 C28 119.13(15) . . ?
C24 C23 C28 120.07(15) . . ?
C25 C24 C23 118.76(16) . . ?
C25 C24 C22 118.34(15) . . ?
C23 C24 C22 122.79(15) . . ?
C26 C25 C24 122.96(16) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 116.71(16) . . ?
C25 C26 C29 122.49(16) . . ?
C27 C26 C29 120.79(16) . . ?
C28 C27 C26 122.55(16) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C23 118.93(16) . . ?
C27 C28 C33 120.60(16) . . ?
C23 C28 C33 120.47(15) . . ?
C32 C29 C30 108.67(16) . . ?
C32 C29 C26 109.67(15) . . ?
C30 C29 C26 111.79(16) . . ?
C32 C29 C31 109.23(17) . . ?
C30 C29 C31 107.93(17) . . ?
C26 C29 C31 109.49(15) . . ?
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 116.73(14) . . ?
C28 C33 H33A 108.1 . . ?
C35 C33 H33A 108.1 . . ?
C28 C33 H33B 108.1 . . ?
C35 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
O4 C34 C39 119.57(15) . . ?
O4 C34 C35 120.14(15) . . ?
C39 C34 C35 120.19(16) . . ?
C36 C35 C34 118.32(16) . . ?
C36 C35 C33 119.58(15) . . ?
C34 C35 C33 121.79(16) . . ?
C35 C36 C37 122.91(16) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C38 C37 C36 116.95(16) . . ?
C38 C37 C40 122.56(16) . . ?
C36 C37 C40 120.37(16) . . ?
C39 C38 C37 122.57(16) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C34 119.00(16) . . ?
C38 C39 C44 119.12(15) . . ?
C34 C39 C44 121.52(15) . . ?
C41 C40 C42 109.35(17) . . ?
C41 C40 C43 107.47(16) . . ?
C42 C40 C43 108.59(17) . . ?
C41 C40 C37 110.49(16) . . ?
C42 C40 C37 108.80(15) . . ?
C43 C40 C37 112.08(15) . . ?
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 . . ?
C2 C44 C39 117.21(14) . . ?
C2 C44 H44A 108.0 . . ?
C39 C44 H44A 108.0 . . ?
C2 C44 H44B 108.0 . . ?
C39 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 N1 Ti1 161.99(13) . . ?
N1 C46 C47 177.76(18) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 Ti2 O7 95.42(5) . . ?
O6 Ti2 O8 101.65(5) . . ?
O7 Ti2 O8 90.79(5) . . ?
O6 Ti2 N2 161.81(6) . . ?
O7 Ti2 N2 102.77(5) . . ?
O8 Ti2 N2 78.32(5) . . ?
O6 Ti2 O5 79.97(5) . . ?
O7 Ti2 O5 167.49(5) . . ?
O8 Ti2 O5 78.89(5) . . ?
N2 Ti2 O5 82.21(5) . . ?
O6 Ti2 Cl2 96.40(4) . . ?
O7 Ti2 Cl2 100.46(4) . . ?
O8 Ti2 Cl2 157.72(4) . . ?
N2 Ti2 Cl2 80.46(4) . . ?
O5 Ti2 Cl2 91.65(3) . . ?
C48 O5 C92 113.75(12) . . ?
C48 O5 Ti2 115.89(9) . . ?
C92 O5 Ti2 130.03(9) . . ?
C59 O6 Ti2 163.73(11) . . ?
C70 O7 Ti2 120.91(9) . . ?
C81 O8 Ti2 141.63(10) . . ?
C93 N2 Ti2 162.44(13) . . ?
C53 C48 C49 121.91(15) . . ?
C53 C48 O5 120.15(14) . . ?
C49 C48 O5 117.92(15) . . ?
C48 C49 C50 117.95(15) . . ?
C48 C49 C91 121.97(15) . . ?
C50 C49 C91 120.05(15) . . ?
C51 C50 C49 122.27(15) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 117.42(15) . . ?
C50 C51 C54 122.80(15) . . ?
C52 C51 C54 119.63(15) . . ?
C51 C52 C53 122.53(16) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C48 C53 C52 117.83(15) . . ?
C48 C53 C58 123.75(15) . . ?
C52 C53 C58 118.32(15) . . ?
C55 C54 C57 108.01(15) . . ?
C55 C54 C51 111.95(15) . . ?
C57 C54 C51 110.90(14) . . ?
C55 C54 C56 109.37(15) . . ?
C57 C54 C56 109.44(16) . . ?
C51 C54 C56 107.15(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C53 110.01(13) . . ?
C60 C58 H58A 109.7 . . ?
C53 C58 H58A 109.7 . . ?
C60 C58 H58B 109.7 . . ?
C53 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O6 C59 C60 118.63(15) . . ?
O6 C59 C64 119.56(15) . . ?
C60 C59 C64 121.81(15) . . ?
C61 C60 C59 118.43(15) . . ?
C61 C60 C58 122.70(15) . . ?
C59 C60 C58 118.80(15) . . ?
C60 C61 C62 121.30(15) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 118.15(15) . . ?
C61 C62 C65 122.56(15) . . ?
C63 C62 C65 119.13(15) . . ?
C64 C63 C62 122.15(15) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C63 C64 C59 117.78(15) . . ?
C63 C64 C69 122.49(15) . . ?
C59 C64 C69 119.70(15) . . ?
C62 C65 C68 112.66(15) . . ?
C62 C65 C67 110.58(14) . . ?
C68 C65 C67 108.73(16) . . ?
C62 C65 C66 106.96(14) . . ?
C68 C65 C66 108.39(14) . . ?
C67 C65 C66 109.44(15) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C69 C64 112.33(13) . . ?
C71 C69 H69A 109.1 . . ?
C64 C69 H69A 109.1 . . ?
C71 C69 H69B 109.1 . . ?
C64 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
O7 C70 C71 120.90(15) . . ?
O7 C70 C75 119.21(15) . . ?
C71 C70 C75 119.87(16) . . ?
C72 C71 C70 118.92(16) . . ?
C72 C71 C69 118.61(15) . . ?
C70 C71 C69 122.39(15) . . ?
C73 C72 C71 122.67(16) . . ?
C73 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C72 C73 C74 116.89(16) . . ?
C72 C73 C76 122.42(16) . . ?
C74 C73 C76 120.69(16) . . ?
C75 C74 C73 122.62(17) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C74 C75 C70 119.01(16) . . ?
C74 C75 C80 120.63(16) . . ?
C70 C75 C80 120.36(16) . . ?
C77 C76 C79 108.96(18) . . ?
C77 C76 C78 107.82(18) . . ?
C79 C76 C78 108.64(18) . . ?
C77 C76 C73 112.14(16) . . ?
C79 C76 C73 109.92(16) . . ?
C78 C76 C73 109.28(15) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 C82 116.59(14) . . ?
C75 C80 H80A 108.1 . . ?
C82 C80 H80A 108.1 . . ?
C75 C80 H80B 108.1 . . ?
C82 C80 H80B 108.1 . . ?
H80A C80 H80B 107.3 . . ?
O8 C81 C82 120.33(15) . . ?
O8 C81 C86 119.39(15) . . ?
C82 C81 C86 120.20(16) . . ?
C83 C82 C81 118.50(16) . . ?
C83 C82 C80 119.56(15) . . ?
C81 C82 C80 121.63(16) . . ?
C82 C83 C84 122.81(16) . . ?
C82 C83 H83 118.6 . . ?
C84 C83 H83 118.6 . . ?
C85 C84 C83 116.99(16) . . ?
C85 C84 C87 122.76(16) . . ?
C83 C84 C87 120.23(16) . . ?
C86 C85 C84 122.58(16) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C81 118.86(16) . . ?
C85 C86 C91 119.27(15) . . ?
C81 C86 C91 121.48(15) . . ?
C90 C87 C88 108.45(17) . . ?
C90 C87 C84 112.00(15) . . ?
C88 C87 C84 109.63(15) . . ?
C90 C87 C89 108.60(17) . . ?
C88 C87 C89 108.78(16) . . ?
C84 C87 C89 109.31(15) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C49 C91 C86 117.04(14) . . ?
C49 C91 H91A 108.0 . . ?
C86 C91 H91A 108.0 . . ?
C49 C91 H91B 108.0 . . ?
C86 C91 H91B 108.0 . . ?
H91A C91 H91B 107.3 . . ?
O5 C92 H92A 109.5 . . ?
O5 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O5 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N2 C93 C94 177.68(19) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N3 C95 C96 179.4(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N4 C97 C98 178.8(2) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ti1 O2 C12 -50.6(4) . . . . ?
O4 Ti1 O2 C12 41.4(4) . . . . ?
N1 Ti1 O2 C12 130.1(4) . . . . ?
O1 Ti1 O2 C12 117.7(4) . . . . ?
Cl1 Ti1 O2 C12 -151.6(4) . . . . ?
O2 Ti1 O3 C23 61.54(12) . . . . ?
O4 Ti1 O3 C23 -40.40(12) . . . . ?
N1 Ti1 O3 C23 -118.68(12) . . . . ?
O1 Ti1 O3 C23 -6.5(3) . . . . ?
Cl1 Ti1 O3 C23 158.97(11) . . . . ?
O2 Ti1 O4 C34 179.23(17) . . . . ?
O3 Ti1 O4 C34 -85.06(17) . . . . ?
N1 Ti1 O4 C34 17.19(17) . . . . ?
O1 Ti1 O4 C34 101.96(17) . . . . ?
Cl1 Ti1 O4 C34 35.3(2) . . . . ?
C45 O1 C1 C6 -84.45(18) . . . . ?
Ti1 O1 C1 C6 89.09(15) . . . . ?
C45 O1 C1 C2 97.23(18) . . . . ?
Ti1 O1 C1 C2 -89.23(15) . . . . ?
C6 C1 C2 C3 2.0(2) . . . . ?
O1 C1 C2 C3 -179.73(14) . . . . ?
C6 C1 C2 C44 179.81(15) . . . . ?
O1 C1 C2 C44 -1.9(2) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C44 C2 C3 C4 -177.07(15) . . . . ?
C2 C3 C4 C5 -2.3(2) . . . . ?
C2 C3 C4 C7 172.65(16) . . . . ?
C3 C4 C5 C6 1.1(2) . . . . ?
C7 C4 C5 C6 -174.03(16) . . . . ?
C2 C1 C6 C5 -3.1(2) . . . . ?
O1 C1 C6 C5 178.65(14) . . . . ?
C2 C1 C6 C11 173.48(15) . . . . ?
O1 C1 C6 C11 -4.8(2) . . . . ?
C4 C5 C6 C1 1.5(2) . . . . ?
C4 C5 C6 C11 -175.22(15) . . . . ?
C3 C4 C7 C8 15.7(2) . . . . ?
C5 C4 C7 C8 -169.44(16) . . . . ?
C3 C4 C7 C10 136.63(17) . . . . ?
C5 C4 C7 C10 -48.6(2) . . . . ?
C3 C4 C7 C9 -103.9(2) . . . . ?
C5 C4 C7 C9 70.9(2) . . . . ?
C1 C6 C11 C13 -100.65(18) . . . . ?
C5 C6 C11 C13 75.89(18) . . . . ?
Ti1 O2 C12 C13 -124.4(3) . . . . ?
Ti1 O2 C12 C17 55.4(4) . . . . ?
O2 C12 C13 C14 173.44(14) . . . . ?
C17 C12 C13 C14 -6.4(2) . . . . ?
O2 C12 C13 C11 -3.1(2) . . . . ?
C17 C12 C13 C11 177.07(14) . . . . ?
C6 C11 C13 C14 -99.13(18) . . . . ?
C6 C11 C13 C12 77.20(18) . . . . ?
C12 C13 C14 C15 0.9(2) . . . . ?
C11 C13 C14 C15 177.27(15) . . . . ?
C13 C14 C15 C16 4.0(2) . . . . ?
C13 C14 C15 C18 -171.65(15) . . . . ?
C14 C15 C16 C17 -3.6(2) . . . . ?
C18 C15 C16 C17 172.12(15) . . . . ?
C15 C16 C17 C12 -1.6(2) . . . . ?
C15 C16 C17 C22 -179.01(15) . . . . ?
O2 C12 C17 C16 -173.14(14) . . . . ?
C13 C12 C17 C16 6.7(2) . . . . ?
O2 C12 C17 C22 4.4(2) . . . . ?
C13 C12 C17 C22 -175.76(15) . . . . ?
C16 C15 C18 C20 173.85(16) . . . . ?
C14 C15 C18 C20 -10.6(2) . . . . ?
C16 C15 C18 C21 51.9(2) . . . . ?
C14 C15 C18 C21 -132.57(17) . . . . ?
C16 C15 C18 C19 -67.14(19) . . . . ?
C14 C15 C18 C19 108.43(18) . . . . ?
C16 C17 C22 C24 99.64(18) . . . . ?
C12 C17 C22 C24 -77.75(19) . . . . ?
Ti1 O3 C23 C24 -87.83(16) . . . . ?
Ti1 O3 C23 C28 90.31(16) . . . . ?
O3 C23 C24 C25 178.83(13) . . . . ?
C28 C23 C24 C25 0.7(2) . . . . ?
O3 C23 C24 C22 2.7(2) . . . . ?
C28 C23 C24 C22 -175.38(14) . . . . ?
C17 C22 C24 C25 -76.68(18) . . . . ?
C17 C22 C24 C23 99.42(18) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C22 C24 C25 C26 175.84(14) . . . . ?
C24 C25 C26 C27 0.6(2) . . . . ?
C24 C25 C26 C29 -178.97(15) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C29 C26 C27 C28 178.42(15) . . . . ?
C26 C27 C28 C23 1.5(2) . . . . ?
C26 C27 C28 C33 -178.19(15) . . . . ?
O3 C23 C28 C27 -179.39(14) . . . . ?
C24 C23 C28 C27 -1.2(2) . . . . ?
O3 C23 C28 C33 0.3(2) . . . . ?
C24 C23 C28 C33 178.46(14) . . . . ?
C25 C26 C29 C32 127.13(19) . . . . ?
C27 C26 C29 C32 -52.5(2) . . . . ?
C25 C26 C29 C30 6.5(2) . . . . ?
C27 C26 C29 C30 -173.05(17) . . . . ?
C25 C26 C29 C31 -113.03(19) . . . . ?
C27 C26 C29 C31 67.4(2) . . . . ?
C27 C28 C33 C35 83.0(2) . . . . ?
C23 C28 C33 C35 -96.68(19) . . . . ?
Ti1 O4 C34 C39 -100.68(18) . . . . ?
Ti1 O4 C34 C35 75.7(2) . . . . ?
O4 C34 C35 C36 -179.24(15) . . . . ?
C39 C34 C35 C36 -2.9(2) . . . . ?
O4 C34 C35 C33 -5.7(2) . . . . ?
C39 C34 C35 C33 170.64(15) . . . . ?
C28 C33 C35 C36 -134.03(17) . . . . ?
C28 C33 C35 C34 52.5(2) . . . . ?
C34 C35 C36 C37 1.2(3) . . . . ?
C33 C35 C36 C37 -172.50(16) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C35 C36 C37 C40 176.69(15) . . . . ?
C36 C37 C38 C39 -0.8(2) . . . . ?
C40 C37 C38 C39 -176.78(16) . . . . ?
C37 C38 C39 C34 -0.8(2) . . . . ?
C37 C38 C39 C44 172.35(15) . . . . ?
O4 C34 C39 C38 179.10(14) . . . . ?
C35 C34 C39 C38 2.8(2) . . . . ?
O4 C34 C39 C44 6.1(2) . . . . ?
C35 C34 C39 C44 -170.26(15) . . . . ?
C38 C37 C40 C41 -131.64(18) . . . . ?
C36 C37 C40 C41 52.6(2) . . . . ?
C38 C37 C40 C42 108.3(2) . . . . ?
C36 C37 C40 C42 -67.5(2) . . . . ?
C38 C37 C40 C43 -11.8(2) . . . . ?
C36 C37 C40 C43 172.40(17) . . . . ?
C1 C2 C44 C39 98.35(19) . . . . ?
C3 C2 C44 C39 -83.86(19) . . . . ?
C38 C39 C44 C2 135.93(16) . . . . ?
C34 C39 C44 C2 -51.1(2) . . . . ?
O7 Ti2 O6 C59 50.2(4) . . . . ?
O8 Ti2 O6 C59 -41.7(4) . . . . ?
N2 Ti2 O6 C59 -129.7(4) . . . . ?
O5 Ti2 O6 C59 -118.0(4) . . . . ?
Cl2 Ti2 O6 C59 151.4(4) . . . . ?
O6 Ti2 O7 C70 -61.64(13) . . . . ?
O8 Ti2 O7 C70 40.14(13) . . . . ?
N2 Ti2 O7 C70 118.34(12) . . . . ?
O5 Ti2 O7 C70 6.0(3) . . . . ?
Cl2 Ti2 O7 C70 -159.19(12) . . . . ?
O6 Ti2 O8 C81 -179.39(17) . . . . ?
O7 Ti2 O8 C81 84.91(17) . . . . ?
N2 Ti2 O8 C81 -17.97(17) . . . . ?
O5 Ti2 O8 C81 -102.20(17) . . . . ?
Cl2 Ti2 O8 C81 -35.9(2) . . . . ?
C92 O5 C48 C53 84.80(18) . . . . ?
Ti2 O5 C48 C53 -89.27(15) . . . . ?
C92 O5 C48 C49 -96.63(18) . . . . ?
Ti2 O5 C48 C49 89.30(15) . . . . ?
C53 C48 C49 C50 -1.5(2) . . . . ?
O5 C48 C49 C50 179.91(14) . . . . ?
C53 C48 C49 C91 -179.77(15) . . . . ?
O5 C48 C49 C91 1.7(2) . . . . ?
C48 C49 C50 C51 -1.3(2) . . . . ?
C91 C49 C50 C51 176.93(15) . . . . ?
C49 C50 C51 C52 2.6(2) . . . . ?
C49 C50 C51 C54 -172.81(16) . . . . ?
C50 C51 C52 C53 -1.2(2) . . . . ?
C54 C51 C52 C53 174.43(15) . . . . ?
C49 C48 C53 C52 2.9(2) . . . . ?
O5 C48 C53 C52 -178.56(14) . . . . ?
C49 C48 C53 C58 -173.46(15) . . . . ?
O5 C48 C53 C58 5.1(2) . . . . ?
C51 C52 C53 C48 -1.5(2) . . . . ?
C51 C52 C53 C58 175.05(15) . . . . ?
C50 C51 C54 C55 -13.8(2) . . . . ?
C52 C51 C54 C55 170.89(15) . . . . ?
C50 C51 C54 C57 -134.48(17) . . . . ?
C52 C51 C54 C57 50.2(2) . . . . ?
C50 C51 C54 C56 106.14(19) . . . . ?
C52 C51 C54 C56 -69.2(2) . . . . ?
C48 C53 C58 C60 100.62(18) . . . . ?
C52 C53 C58 C60 -75.74(18) . . . . ?
Ti2 O6 C59 C60 124.8(3) . . . . ?
Ti2 O6 C59 C64 -54.9(4) . . . . ?
O6 C59 C60 C61 -173.77(14) . . . . ?
C64 C59 C60 C61 5.9(2) . . . . ?
O6 C59 C60 C58 3.3(2) . . . . ?
C64 C59 C60 C58 -177.08(14) . . . . ?
C53 C58 C60 C61 99.61(18) . . . . ?
C53 C58 C60 C59 -77.30(18) . . . . ?
C59 C60 C61 C62 -0.6(2) . . . . ?
C58 C60 C61 C62 -177.53(15) . . . . ?
C60 C61 C62 C63 -4.0(2) . . . . ?
C60 C61 C62 C65 171.27(15) . . . . ?
C61 C62 C63 C64 3.7(2) . . . . ?
C65 C62 C63 C64 -171.77(15) . . . . ?
C62 C63 C64 C59 1.3(2) . . . . ?
C62 C63 C64 C69 179.11(15) . . . . ?
O6 C59 C64 C63 173.45(14) . . . . ?
C60 C59 C64 C63 -6.2(2) . . . . ?
O6 C59 C64 C69 -4.5(2) . . . . ?
C60 C59 C64 C69 175.91(15) . . . . ?
C61 C62 C65 C68 9.6(2) . . . . ?
C63 C62 C65 C68 -175.15(16) . . . . ?
C61 C62 C65 C67 131.49(17) . . . . ?
C63 C62 C65 C67 -53.2(2) . . . . ?
C61 C62 C65 C66 -109.41(18) . . . . ?
C63 C62 C65 C66 65.85(19) . . . . ?
C63 C64 C69 C71 -99.79(18) . . . . ?
C59 C64 C69 C71 78.01(19) . . . . ?
Ti2 O7 C70 C71 87.82(16) . . . . ?
Ti2 O7 C70 C75 -90.40(16) . . . . ?
O7 C70 C71 C72 -179.32(14) . . . . ?
C75 C70 C71 C72 -1.1(2) . . . . ?
O7 C70 C71 C69 -2.7(2) . . . . ?
C75 C70 C71 C69 175.48(14) . . . . ?
C64 C69 C71 C72 77.09(18) . . . . ?
C64 C69 C71 C70 -99.50(18) . . . . ?
C70 C71 C72 C73 0.3(2) . . . . ?
C69 C71 C72 C73 -176.38(15) . . . . ?
C71 C72 C73 C74 -0.1(2) . . . . ?
C71 C72 C73 C76 179.79(15) . . . . ?
C72 C73 C74 C75 0.7(2) . . . . ?
C76 C73 C74 C75 -179.23(16) . . . . ?
C73 C74 C75 C70 -1.4(2) . . . . ?
C73 C74 C75 C80 178.24(15) . . . . ?
O7 C70 C75 C74 179.88(14) . . . . ?
C71 C70 C75 C74 1.6(2) . . . . ?
O7 C70 C75 C80 0.2(2) . . . . ?
C71 C70 C75 C80 -178.04(14) . . . . ?
C72 C73 C76 C77 -7.8(2) . . . . ?
C74 C73 C76 C77 172.14(17) . . . . ?
C72 C73 C76 C79 -129.12(19) . . . . ?
C74 C73 C76 C79 50.8(2) . . . . ?
C72 C73 C76 C78 111.74(19) . . . . ?
C74 C73 C76 C78 -68.4(2) . . . . ?
C74 C75 C80 C82 -83.0(2) . . . . ?
C70 C75 C80 C82 96.70(19) . . . . ?
Ti2 O8 C81 C82 -75.5(2) . . . . ?
Ti2 O8 C81 C86 101.13(19) . . . . ?
O8 C81 C82 C83 179.83(15) . . . . ?
C86 C81 C82 C83 3.2(2) . . . . ?
O8 C81 C82 C80 6.3(2) . . . . ?
C86 C81 C82 C80 -170.38(16) . . . . ?
C75 C80 C82 C83 133.03(17) . . . . ?
C75 C80 C82 C81 -53.5(2) . . . . ?
C81 C82 C83 C84 -1.8(3) . . . . ?
C80 C82 C83 C84 171.86(17) . . . . ?
C82 C83 C84 C85 0.0(3) . . . . ?
C82 C83 C84 C87 -178.36(16) . . . . ?
C83 C84 C85 C86 0.6(3) . . . . ?
C87 C84 C85 C86 178.90(16) . . . . ?
C84 C85 C86 C81 0.7(3) . . . . ?
C84 C85 C86 C91 -172.15(16) . . . . ?
O8 C81 C86 C85 -179.33(14) . . . . ?
C82 C81 C86 C85 -2.7(2) . . . . ?
O8 C81 C86 C91 -6.6(2) . . . . ?
C82 C81 C86 C91 170.05(15) . . . . ?
C85 C84 C87 C90 -4.3(3) . . . . ?
C83 C84 C87 C90 173.93(18) . . . . ?
C85 C84 C87 C88 116.15(19) . . . . ?
C83 C84 C87 C88 -65.6(2) . . . . ?
C85 C84 C87 C89 -124.70(19) . . . . ?
C83 C84 C87 C89 53.5(2) . . . . ?
C48 C49 C91 C86 -98.71(19) . . . . ?
C50 C49 C91 C86 83.10(19) . . . . ?
C85 C86 C91 C49 -135.42(16) . . . . ?
C81 C86 C91 C49 51.9(2) . . . . ?

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 Cl1 0.98 2.94 3.5687(18) 122.8 . yes
C47 H47C N4 0.98 2.68 3.617(3) 160.8 1_445 yes
C92 H92B Cl2 0.98 2.95 3.5730(18) 122.5 . yes
C94 H94A N3 0.98 2.67 3.614(3) 162.4 1_655 yes
C96 H96B O4 0.98 2.67 3.326(2) 124.5 . yes
C98 H98C O8 0.98 2.62 3.324(2) 129.0 . yes

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.047

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1954692'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H66 Cl2 O4 Ti, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H72 Cl2 N2 O4 Ti'
_chemical_formula_weight         931.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.9803(4)
_cell_length_b                   12.41683(17)
_cell_length_c                   19.4608(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9954(10)
_cell_angle_gamma                90
_cell_volume                     10587.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24057
_cell_measurement_theta_min      4.6450
_cell_measurement_theta_max      70.2400

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.633
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measurement_device       'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_device_type  
;  
Rigaku 007HF equipped with an AFC11 goniometer and HyPix 6000 detector. 
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_radiation_monochromator  'Varimax focusing mirrors'
_diffrn_reflns_number            49433
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.674
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9646
_reflns_number_gt                8677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+9.5128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9646
_refine_ls_number_parameters     609
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.66796(2) 0.63218(3) 0.51277(2) 0.01746(10) Uani 1 1 d . . . . .
Cl1 Cl 0.72000(2) 0.58420(4) 0.52301(2) 0.02460(11) Uani 1 1 d . . . . .
Cl2 Cl 0.66741(2) 0.58289(4) 0.39591(2) 0.02751(12) Uani 1 1 d . . . . .
O1 O 0.67306(3) 0.66489(10) 0.60389(6) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.67683(3) 0.79623(10) 0.49203(6) 0.0200(3) Uani 1 1 d . . . . .
O3 O 0.62836(3) 0.66677(10) 0.50201(6) 0.0200(3) Uani 1 1 d . . . . .
O4 O 0.65334(3) 0.47699(10) 0.54294(6) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.69176(4) 0.67166(14) 0.66293(9) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.69454(4) 0.58328(14) 0.70726(9) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.71211(4) 0.59502(15) 0.77004(9) 0.0202(4) Uani 1 1 d . . . . .
H3 H 0.713709 0.536058 0.801247 0.024 Uiso 1 1 calc R U . . .
C4 C 0.72744(4) 0.69071(15) 0.78848(9) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.72532(4) 0.77482(15) 0.74066(9) 0.0206(4) Uani 1 1 d . . . . .
H5 H 0.736235 0.839523 0.751419 0.025 Uiso 1 1 calc R U . . .
C6 C 0.70778(4) 0.76720(14) 0.67781(9) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.74794(4) 0.70101(15) 0.85588(9) 0.0227(4) Uani 1 1 d D . . . .
C8 C 0.73939(5) 0.61912(18) 0.91000(10) 0.0323(5) Uani 1 1 d D . . . .
H8A H 0.717937 0.628832 0.918633 0.048 Uiso 1 1 calc R U . . .
H8B H 0.752346 0.630242 0.952981 0.048 Uiso 1 1 calc R U . . .
H8C H 0.742417 0.545965 0.892965 0.048 Uiso 1 1 calc R U . . .
C9 C 0.78108(4) 0.67919(17) 0.84028(10) 0.0275(4) Uani 1 1 d D . . . .
H9A H 0.782503 0.607101 0.820309 0.041 Uiso 1 1 calc R U . . .
H9B H 0.794507 0.683570 0.883099 0.041 Uiso 1 1 calc R U . . .
H9C H 0.787344 0.733008 0.807479 0.041 Uiso 1 1 calc R U . . .
C10 C 0.74643(5) 0.81425(17) 0.88652(10) 0.0292(4) Uani 1 1 d D . . . .
H10A H 0.753322 0.866948 0.853758 0.044 Uiso 1 1 calc R U . . .
H10B H 0.759632 0.817871 0.929699 0.044 Uiso 1 1 calc R U . . .
H10C H 0.725350 0.830425 0.895726 0.044 Uiso 1 1 calc R U . . .
C11 C 0.70840(4) 0.85472(14) 0.62384(9) 0.0208(4) Uani 1 1 d . . . . .
H11A H 0.718297 0.825538 0.584008 0.025 Uiso 1 1 calc R U . . .
H11B H 0.721270 0.914573 0.643405 0.025 Uiso 1 1 calc R U . . .
C12 C 0.66266(4) 0.87171(14) 0.53390(9) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.67743(4) 0.89998(14) 0.59778(9) 0.0202(4) Uani 1 1 d . . . . .
C14 C 0.66242(4) 0.96916(15) 0.63940(9) 0.0217(4) Uani 1 1 d . . . . .
H14 H 0.672206 0.988860 0.683036 0.026 Uiso 1 1 calc R U . . .
C15 C 0.63336(4) 1.01123(15) 0.61962(10) 0.0225(4) Uani 1 1 d . . . . .
C16 C 0.61951(4) 0.97884(15) 0.55608(10) 0.0225(4) Uani 1 1 d . . . . .
H16 H 0.599752 1.005792 0.541745 0.027 Uiso 1 1 calc R U . . .
C17 C 0.63337(4) 0.90837(14) 0.51237(9) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.61757(4) 1.08818(15) 0.66695(10) 0.0288(4) Uani 1 1 d D . . . .
C19 C 0.63864(9) 1.1853(3) 0.6849(2) 0.0369(10) Uani 0.546(4) 1 d D . P A 1
H19A H 0.658791 1.159497 0.703306 0.055 Uiso 0.546(4) 1 calc R U P A 1
H19B H 0.640698 1.228136 0.643307 0.055 Uiso 0.546(4) 1 calc R U P A 1
H19C H 0.629826 1.229999 0.719665 0.055 Uiso 0.546(4) 1 calc R U P A 1
C20 C 0.61465(10) 1.0302(3) 0.73776(18) 0.0389(10) Uani 0.546(4) 1 d D . P A 1
H20A H 0.634848 1.005962 0.756856 0.058 Uiso 0.546(4) 1 calc R U P A 1
H20B H 0.606255 1.080597 0.769962 0.058 Uiso 0.546(4) 1 calc R U P A 1
H20C H 0.601037 0.968018 0.730662 0.058 Uiso 0.546(4) 1 calc R U P A 1
C21 C 0.58651(8) 1.1246(4) 0.6387(2) 0.0509(14) Uani 0.546(4) 1 d D . P A 1
H21A H 0.577998 1.173229 0.671731 0.076 Uiso 0.546(4) 1 calc R U P A 1
H21B H 0.588074 1.162545 0.594966 0.076 Uiso 0.546(4) 1 calc R U P A 1
H21C H 0.573131 1.061887 0.630830 0.076 Uiso 0.546(4) 1 calc R U P A 1
C19X C 0.63566(11) 1.1214(4) 0.7320(2) 0.0403(13) Uani 0.454(4) 1 d D . P A 2
H19D H 0.623430 1.170161 0.758037 0.060 Uiso 0.454(4) 1 calc R U P A 2
H19E H 0.641127 1.057442 0.759912 0.060 Uiso 0.454(4) 1 calc R U P A 2
H19F H 0.654279 1.158298 0.720730 0.060 Uiso 0.454(4) 1 calc R U P A 2
C20X C 0.58644(9) 1.0391(4) 0.6829(3) 0.0369(12) Uani 0.454(4) 1 d D . P A 2
H20D H 0.574903 1.017784 0.639725 0.055 Uiso 0.454(4) 1 calc R U P A 2
H20E H 0.590027 0.975734 0.712581 0.055 Uiso 0.454(4) 1 calc R U P A 2
H20F H 0.574781 1.092760 0.706588 0.055 Uiso 0.454(4) 1 calc R U P A 2
C21X C 0.60877(12) 1.1914(3) 0.6233(2) 0.0389(13) Uani 0.454(4) 1 d D . P A 2
H21D H 0.596886 1.170476 0.580426 0.058 Uiso 0.454(4) 1 calc R U P A 2
H21E H 0.596556 1.239458 0.649821 0.058 Uiso 0.454(4) 1 calc R U P A 2
H21F H 0.627381 1.228678 0.612307 0.058 Uiso 0.454(4) 1 calc R U P A 2
C22 C 0.61560(4) 0.87186(15) 0.44636(9) 0.0218(4) Uani 1 1 d . . . . .
H22A H 0.629856 0.838690 0.415850 0.026 Uiso 1 1 calc R U . . .
H22B H 0.606247 0.935468 0.422208 0.026 Uiso 1 1 calc R U . . .
C23 C 0.59867(4) 0.68892(15) 0.48414(8) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.59071(4) 0.79138(15) 0.45895(9) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.55994(4) 0.81363(16) 0.44324(9) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.554079 0.883376 0.426971 0.027 Uiso 1 1 calc R U . . .
C26 C 0.53726(4) 0.73609(16) 0.45070(9) 0.0231(4) Uani 1 1 d . . . . .
C27 C 0.54645(4) 0.63388(15) 0.47374(9) 0.0214(4) Uani 1 1 d . . . . .
H27 H 0.531376 0.580173 0.478293 0.026 Uiso 1 1 calc R U . . .
C28 C 0.57704(4) 0.60797(15) 0.49029(9) 0.0195(4) Uani 1 1 d . . . . .
C29 C 0.50382(4) 0.76534(16) 0.43024(11) 0.0289(4) Uani 1 1 d . . . . .
C30 C 0.49557(5) 0.86823(18) 0.46746(13) 0.0387(5) Uani 1 1 d . . . . .
H30A H 0.500130 0.858874 0.517291 0.058 Uiso 1 1 calc R U . . .
H30B H 0.473760 0.883290 0.457374 0.058 Uiso 1 1 calc R U . . .
H30C H 0.507513 0.928524 0.451578 0.058 Uiso 1 1 calc R U . . .
C31 C 0.49962(5) 0.7843(2) 0.35186(12) 0.0425(6) Uani 1 1 d . . . . .
H31A H 0.512514 0.844579 0.339749 0.064 Uiso 1 1 calc R U . . .
H31B H 0.478185 0.801281 0.338104 0.064 Uiso 1 1 calc R U . . .
H31C H 0.505473 0.719199 0.327806 0.064 Uiso 1 1 calc R U . . .
C32 C 0.48207(5) 0.67581(19) 0.44851(14) 0.0416(6) Uani 1 1 d . . . . .
H32A H 0.487199 0.609103 0.425205 0.062 Uiso 1 1 calc R U . . .
H32B H 0.461037 0.696531 0.433520 0.062 Uiso 1 1 calc R U . . .
H32C H 0.484046 0.664381 0.498531 0.062 Uiso 1 1 calc R U . . .
C33 C 0.58772(4) 0.49517(15) 0.50871(9) 0.0201(4) Uani 1 1 d . . . . .
H33A H 0.602587 0.472517 0.476163 0.024 Uiso 1 1 calc R U . . .
H33B H 0.570020 0.445777 0.502557 0.024 Uiso 1 1 calc R U . . .
C34 C 0.63390(4) 0.47550(14) 0.59758(9) 0.0181(3) Uani 1 1 d . . . . .
C35 C 0.60247(4) 0.48340(14) 0.58192(9) 0.0184(3) Uani 1 1 d . . . . .
C36 C 0.58405(4) 0.48337(14) 0.63655(9) 0.0197(4) Uani 1 1 d . . . . .
H36 H 0.562561 0.488483 0.626655 0.024 Uiso 1 1 calc R U . . .
C37 C 0.59586(4) 0.47613(14) 0.70515(9) 0.0198(4) Uani 1 1 d . . . . .
C38 C 0.62771(4) 0.47206(14) 0.71807(9) 0.0201(4) Uani 1 1 d . . . . .
H38 H 0.636346 0.468214 0.764482 0.024 Uiso 1 1 calc R U . . .
C39 C 0.64704(4) 0.47346(14) 0.66547(9) 0.0181(3) Uani 1 1 d . . . . .
C40 C 0.57585(4) 0.47110(16) 0.76574(9) 0.0231(4) Uani 1 1 d . . . . .
C41 C 0.54205(4) 0.48794(19) 0.74274(10) 0.0317(5) Uani 1 1 d . . . . .
H41A H 0.539262 0.558304 0.720260 0.048 Uiso 1 1 calc R U . . .
H41B H 0.530174 0.485203 0.783033 0.048 Uiso 1 1 calc R U . . .
H41C H 0.535056 0.431103 0.710170 0.048 Uiso 1 1 calc R U . . .
C42 C 0.57999(5) 0.35979(17) 0.79958(10) 0.0315(5) Uani 1 1 d . . . . .
H42A H 0.573465 0.303936 0.765892 0.047 Uiso 1 1 calc R U . . .
H42B H 0.567613 0.355338 0.838991 0.047 Uiso 1 1 calc R U . . .
H42C H 0.601539 0.349030 0.815460 0.047 Uiso 1 1 calc R U . . .
C43 C 0.58578(5) 0.55801(17) 0.81903(10) 0.0296(4) Uani 1 1 d . . . . .
H43A H 0.607079 0.545834 0.836499 0.044 Uiso 1 1 calc R U . . .
H43B H 0.572764 0.554580 0.857360 0.044 Uiso 1 1 calc R U . . .
H43C H 0.583845 0.629149 0.797281 0.044 Uiso 1 1 calc R U . . .
C44 C 0.68137(4) 0.47466(14) 0.68441(9) 0.0200(4) Uani 1 1 d . . . . .
H44A H 0.686209 0.422087 0.722026 0.024 Uiso 1 1 calc R U . . .
H44B H 0.691674 0.450082 0.643965 0.024 Uiso 1 1 calc R U . . .
C45 C 0.70078(4) 0.83850(16) 0.45050(9) 0.0232(4) Uani 1 1 d . . . . .
H45A H 0.714997 0.779510 0.441173 0.028 Uiso 1 1 calc R U . . .
H45B H 0.712581 0.894717 0.477224 0.028 Uiso 1 1 calc R U . . .
C46 C 0.68763(4) 0.88534(17) 0.38335(10) 0.0279(4) Uani 1 1 d . . . . .
H46A H 0.675305 0.949828 0.392130 0.034 Uiso 1 1 calc R U . . .
H46B H 0.674126 0.831917 0.358285 0.034 Uiso 1 1 calc R U . . .
C47 C 0.71355(5) 0.91623(18) 0.33973(10) 0.0331(5) Uani 1 1 d . . . . .
H47A H 0.727798 0.964330 0.366309 0.050 Uiso 1 1 calc R U . . .
H47B H 0.705120 0.953076 0.297783 0.050 Uiso 1 1 calc R U . . .
H47C H 0.724356 0.851098 0.327125 0.050 Uiso 1 1 calc R U . . .
C48 C 0.66591(4) 0.37172(15) 0.52490(10) 0.0236(4) Uani 1 1 d . . . . .
H48A H 0.670896 0.329799 0.567665 0.028 Uiso 1 1 calc R U . . .
H48B H 0.685094 0.383277 0.502835 0.028 Uiso 1 1 calc R U . . .
C49 C 0.64415(5) 0.30750(17) 0.47678(11) 0.0341(5) Uani 1 1 d . . . . .
H49A H 0.639774 0.347336 0.432968 0.041 Uiso 1 1 calc R U . . .
H49B H 0.624667 0.297244 0.497887 0.041 Uiso 1 1 calc R U . . .
C50 C 0.65798(5) 0.19800(19) 0.46222(14) 0.0441(6) Uani 1 1 d . . . . .
H50A H 0.676993 0.208343 0.440268 0.066 Uiso 1 1 calc R U . . .
H50B H 0.643551 0.156637 0.431374 0.066 Uiso 1 1 calc R U . . .
H50C H 0.662277 0.158714 0.505651 0.066 Uiso 1 1 calc R U . . .
N1 N 0.55197(7) 0.7776(3) 0.66540(18) 0.0874(9) Uani 1 1 d . . . . .
C51 C 0.57768(6) 0.7645(2) 0.66422(14) 0.0518(6) Uani 1 1 d . . . . .
C52 C 0.61037(5) 0.74778(18) 0.66472(12) 0.0363(5) Uani 1 1 d . . . . .
H52A H 0.619986 0.758790 0.711528 0.054 Uiso 1 1 calc R U . . .
H52B H 0.618843 0.799138 0.633245 0.054 Uiso 1 1 calc R U . . .
H52C H 0.614345 0.674160 0.649711 0.054 Uiso 1 1 calc R U . . .
N2 N 0.57212(9) 1.1350(4) 0.4172(2) 0.1244(16) Uani 1 1 d . . . . .
C53 C 0.55260(8) 1.1590(4) 0.3799(2) 0.0922(13) Uani 1 1 d . . . . .
C54 C 0.52705(9) 1.2033(6) 0.3354(2) 0.149(3) Uani 1 1 d . . . . .
H54A H 0.519268 1.267875 0.356912 0.224 Uiso 1 1 calc R U . . .
H54B H 0.510752 1.149415 0.329119 0.224 Uiso 1 1 calc R U . . .
H54C H 0.534024 1.222096 0.290494 0.224 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O3 1.7883(12) . ?
Ti1 O1 1.8141(12) . ?
Ti1 O2 2.1193(13) . ?
Ti1 O4 2.1301(12) . ?
Ti1 Cl2 2.3532(5) . ?
Ti1 Cl1 2.3567(5) . ?
O1 C1 1.356(2) . ?
O2 C12 1.421(2) . ?
O2 C45 1.479(2) . ?
O3 C23 1.350(2) . ?
O4 C34 1.421(2) . ?
O4 C48 1.473(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.397(2) . ?
C2 C3 1.395(2) . ?
C2 C44 1.519(2) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C7 1.531(2) . ?
C4 C26 10.194(2) . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.513(2) . ?
C7 C10 1.531(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.539(3) . ?
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 1.519(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.396(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.387(3) . ?
C14 C15 1.403(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 C18 1.534(3) . ?
C15 C37 7.079(3) . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.514(2) . ?
C18 C19X 1.493(3) . ?
C18 C21 1.498(3) . ?
C18 C19 1.543(3) . ?
C18 C20X 1.555(3) . ?
C18 C21X 1.567(3) . ?
C18 C20 1.570(3) . ?
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 1.518(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.396(2) . ?
C23 C24 1.397(3) . ?
C24 C25 1.389(2) . ?
C25 C26 1.403(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C29 1.534(2) . ?
C27 C28 1.393(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.511(3) . ?
C29 C30 1.528(3) . ?
C29 C32 1.528(3) . ?
C29 C31 1.539(3) . ?
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 1.520(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.393(2) . ?
C34 C39 1.395(2) . ?
C35 C36 1.391(2) . ?
C36 C37 1.393(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(2) . ?
C37 C40 1.533(2) . ?
C38 C39 1.387(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.523(2) . ?
C40 C41 1.529(3) . ?
C40 C43 1.534(3) . ?
C40 C42 1.535(3) . ?
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 1.500(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.529(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.507(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.526(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 C51 1.145(4) . ?
C51 C52 1.452(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N2 C53 1.115(5) . ?
C53 C54 1.464(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ti1 O1 95.56(5) . . ?
O3 Ti1 O2 86.58(5) . . ?
O1 Ti1 O2 87.81(5) . . ?
O3 Ti1 O4 86.29(5) . . ?
O1 Ti1 O4 87.00(5) . . ?
O2 Ti1 O4 170.74(5) . . ?
O3 Ti1 Cl2 91.23(4) . . ?
O1 Ti1 Cl2 173.20(4) . . ?
O2 Ti1 Cl2 93.01(4) . . ?
O4 Ti1 Cl2 93.05(4) . . ?
O3 Ti1 Cl1 178.01(4) . . ?
O1 Ti1 Cl1 86.42(4) . . ?
O2 Ti1 Cl1 93.76(3) . . ?
O4 Ti1 Cl1 93.56(3) . . ?
Cl2 Ti1 Cl1 86.794(18) . . ?
C1 O1 Ti1 148.91(11) . . ?
C12 O2 C45 116.63(13) . . ?
C12 O2 Ti1 115.31(10) . . ?
C45 O2 Ti1 126.64(11) . . ?
C23 O3 Ti1 171.63(11) . . ?
C34 O4 C48 115.42(13) . . ?
C34 O4 Ti1 115.70(10) . . ?
C48 O4 Ti1 127.48(10) . . ?
O1 C1 C2 119.30(15) . . ?
O1 C1 C6 119.07(16) . . ?
C2 C1 C6 121.63(16) . . ?
C1 C2 C3 118.13(16) . . ?
C1 C2 C44 120.46(15) . . ?
C3 C2 C44 121.13(16) . . ?
C2 C3 C4 122.13(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.50(16) . . ?
C5 C4 C7 120.58(16) . . ?
C3 C4 C7 121.74(16) . . ?
C5 C4 C26 61.67(10) . . ?
C3 C4 C26 62.03(10) . . ?
C7 C4 C26 159.53(10) . . ?
C6 C5 C4 122.33(17) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 118.10(16) . . ?
C5 C6 C11 121.27(16) . . ?
C1 C6 C11 120.34(15) . . ?
C4 C7 C10 111.59(15) . . ?
C4 C7 C8 111.80(15) . . ?
C10 C7 C8 108.65(15) . . ?
C4 C7 C9 108.28(14) . . ?
C10 C7 C9 108.22(15) . . ?
C8 C7 C9 108.18(16) . . ?
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 115.30(14) . . ?
C6 C11 H11A 108.4 . . ?
C13 C11 H11A 108.4 . . ?
C6 C11 H11B 108.4 . . ?
C13 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 122.06(17) . . ?
C17 C12 O2 118.83(15) . . ?
C13 C12 O2 118.89(15) . . ?
C14 C13 C12 117.88(16) . . ?
C14 C13 C11 119.52(16) . . ?
C12 C13 C11 122.56(16) . . ?
C13 C14 C15 122.61(17) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.05(17) . . ?
C16 C15 C18 121.88(16) . . ?
C14 C15 C18 121.07(16) . . ?
C16 C15 C37 81.05(11) . . ?
C14 C15 C37 79.13(10) . . ?
C18 C15 C37 108.44(10) . . ?
C15 C16 C17 122.85(16) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 117.51(16) . . ?
C12 C17 C22 123.49(16) . . ?
C16 C17 C22 118.94(16) . . ?
C19X C18 C15 116.4(2) . . ?
C21 C18 C15 114.4(2) . . ?
C21 C18 C19 111.0(3) . . ?
C15 C18 C19 109.20(19) . . ?
C19X C18 C20X 110.6(3) . . ?
C15 C18 C20X 109.2(2) . . ?
C19X C18 C21X 108.8(3) . . ?
C15 C18 C21X 106.7(2) . . ?
C20X C18 C21X 104.4(3) . . ?
C21 C18 C20 108.6(3) . . ?
C15 C18 C20 108.5(2) . . ?
C19 C18 C20 104.6(3) . . ?
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 112.73(14) . . ?
C17 C22 H22A 109.0 . . ?
C24 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C24 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C28 118.83(16) . . ?
O3 C23 C24 118.89(15) . . ?
C28 C23 C24 122.27(16) . . ?
C25 C24 C23 117.91(16) . . ?
C25 C24 C22 122.42(16) . . ?
C23 C24 C22 119.61(15) . . ?
C24 C25 C26 121.91(18) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 117.98(16) . . ?
C27 C26 C29 122.94(17) . . ?
C25 C26 C29 119.01(17) . . ?
C27 C26 C4 62.85(10) . . ?
C25 C26 C4 63.50(10) . . ?
C29 C26 C4 153.51(11) . . ?
C28 C27 C26 122.12(17) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 117.73(17) . . ?
C27 C28 C33 122.89(16) . . ?
C23 C28 C33 119.19(15) . . ?
C30 C29 C32 108.59(17) . . ?
C30 C29 C26 109.70(16) . . ?
C32 C29 C26 111.88(17) . . ?
C30 C29 C31 109.20(19) . . ?
C32 C29 C31 108.57(18) . . ?
C26 C29 C31 108.86(16) . . ?
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 114.21(14) . . ?
C28 C33 H33A 108.7 . . ?
C35 C33 H33A 108.7 . . ?
C28 C33 H33B 108.7 . . ?
C35 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C39 121.98(15) . . ?
C35 C34 O4 119.06(15) . . ?
C39 C34 O4 118.82(14) . . ?
C36 C35 C34 117.75(15) . . ?
C36 C35 C33 119.13(15) . . ?
C34 C35 C33 123.10(15) . . ?
C35 C36 C37 122.62(16) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 117.24(16) . . ?
C36 C37 C40 123.29(15) . . ?
C38 C37 C40 119.47(15) . . ?
C36 C37 C15 77.83(10) . . ?
C38 C37 C15 80.01(10) . . ?
C40 C37 C15 112.35(10) . . ?
C39 C38 C37 122.29(16) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C34 117.99(15) . . ?
C38 C39 C44 118.69(15) . . ?
C34 C39 C44 123.31(15) . . ?
C41 C40 C37 112.20(15) . . ?
C41 C40 C43 108.31(16) . . ?
C37 C40 C43 110.05(15) . . ?
C41 C40 C42 108.95(16) . . ?
C37 C40 C42 108.19(15) . . ?
C43 C40 C42 109.11(16) . . ?
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 . . ?
C2 C44 C39 115.10(14) . . ?
C2 C44 H44A 108.5 . . ?
C39 C44 H44A 108.5 . . ?
C2 C44 H44B 108.5 . . ?
C39 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
O2 C45 C46 112.01(14) . . ?
O2 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O2 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 109.36(16) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C49 112.73(15) . . ?
O4 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
O4 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 110.17(18) . . ?
C48 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C51 C52 178.5(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C53 C54 172.9(6) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ti1 O1 C1 -179.3(2) . . . . ?
O2 Ti1 O1 C1 -92.9(2) . . . . ?
O4 Ti1 O1 C1 94.7(2) . . . . ?
Cl1 Ti1 O1 C1 1.0(2) . . . . ?
Ti1 O1 C1 C2 -90.8(2) . . . . ?
Ti1 O1 C1 C6 89.2(3) . . . . ?
O1 C1 C2 C3 -175.28(15) . . . . ?
C6 C1 C2 C3 4.7(2) . . . . ?
O1 C1 C2 C44 10.7(2) . . . . ?
C6 C1 C2 C44 -169.33(15) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C44 C2 C3 C4 172.25(16) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C7 -176.91(16) . . . . ?
C2 C3 C4 C26 26.34(13) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C7 C4 C5 C6 177.74(16) . . . . ?
C26 C4 C5 C6 -25.67(13) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C11 -173.62(16) . . . . ?
O1 C1 C6 C5 176.00(15) . . . . ?
C2 C1 C6 C5 -4.0(2) . . . . ?
O1 C1 C6 C11 -10.0(2) . . . . ?
C2 C1 C6 C11 169.95(16) . . . . ?
C5 C4 C7 C10 39.6(2) . . . . ?
C3 C4 C7 C10 -145.40(17) . . . . ?
C26 C4 C7 C10 -50.8(4) . . . . ?
C5 C4 C7 C8 161.49(17) . . . . ?
C3 C4 C7 C8 -23.5(2) . . . . ?
C26 C4 C7 C8 71.1(3) . . . . ?
C5 C4 C7 C9 -79.4(2) . . . . ?
C3 C4 C7 C9 95.59(19) . . . . ?
C26 C4 C7 C9 -169.8(2) . . . . ?
C5 C6 C11 C13 -126.42(18) . . . . ?
C1 C6 C11 C13 59.8(2) . . . . ?
C45 O2 C12 C17 103.81(18) . . . . ?
Ti1 O2 C12 C17 -88.85(16) . . . . ?
C45 O2 C12 C13 -81.36(19) . . . . ?
Ti1 O2 C12 C13 85.98(16) . . . . ?
C17 C12 C13 C14 -1.8(3) . . . . ?
O2 C12 C13 C14 -176.50(15) . . . . ?
C17 C12 C13 C11 175.81(16) . . . . ?
O2 C12 C13 C11 1.1(2) . . . . ?
C6 C11 C13 C14 74.6(2) . . . . ?
C6 C11 C13 C12 -103.1(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C11 C13 C14 C15 -177.89(16) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C13 C14 C15 C18 -179.61(16) . . . . ?
C13 C14 C15 C37 75.30(16) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C18 C15 C16 C17 -179.59(16) . . . . ?
C37 C15 C16 C17 -73.37(16) . . . . ?
C13 C12 C17 C16 2.6(3) . . . . ?
O2 C12 C17 C16 177.23(15) . . . . ?
C13 C12 C17 C22 -174.55(16) . . . . ?
O2 C12 C17 C22 0.1(3) . . . . ?
C15 C16 C17 C12 -1.4(3) . . . . ?
C15 C16 C17 C22 175.90(16) . . . . ?
C16 C15 C18 C19X -176.7(3) . . . . ?
C14 C15 C18 C19X 4.3(4) . . . . ?
C37 C15 C18 C19X 92.5(3) . . . . ?
C16 C15 C18 C21 -0.2(3) . . . . ?
C14 C15 C18 C21 -179.2(3) . . . . ?
C37 C15 C18 C21 -91.0(3) . . . . ?
C16 C15 C18 C19 -125.3(2) . . . . ?
C14 C15 C18 C19 55.7(3) . . . . ?
C37 C15 C18 C19 143.9(2) . . . . ?
C16 C15 C18 C20X 57.2(3) . . . . ?
C14 C15 C18 C20X -121.8(3) . . . . ?
C37 C15 C18 C20X -33.6(2) . . . . ?
C16 C15 C18 C21X -55.1(3) . . . . ?
C14 C15 C18 C21X 125.9(3) . . . . ?
C37 C15 C18 C21X -145.9(2) . . . . ?
C16 C15 C18 C20 121.3(2) . . . . ?
C14 C15 C18 C20 -57.8(3) . . . . ?
C37 C15 C18 C20 30.4(2) . . . . ?
C12 C17 C22 C24 103.8(2) . . . . ?
C16 C17 C22 C24 -73.3(2) . . . . ?
O3 C23 C24 C25 -177.71(15) . . . . ?
C28 C23 C24 C25 3.5(3) . . . . ?
O3 C23 C24 C22 5.3(2) . . . . ?
C28 C23 C24 C22 -173.50(15) . . . . ?
C17 C22 C24 C25 115.99(19) . . . . ?
C17 C22 C24 C23 -67.2(2) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C22 C24 C25 C26 175.58(16) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C24 C25 C26 C29 -178.14(17) . . . . ?
C24 C25 C26 C4 31.73(13) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C29 C26 C27 C28 178.20(17) . . . . ?
C4 C26 C27 C28 -31.77(13) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C26 C27 C28 C33 -173.94(16) . . . . ?
O3 C23 C28 C27 177.88(15) . . . . ?
C24 C23 C28 C27 -3.3(3) . . . . ?
O3 C23 C28 C33 -7.0(2) . . . . ?
C24 C23 C28 C33 171.79(16) . . . . ?
C27 C26 C29 C30 129.2(2) . . . . ?
C25 C26 C29 C30 -53.7(2) . . . . ?
C4 C26 C29 C30 34.6(3) . . . . ?
C27 C26 C29 C32 8.7(3) . . . . ?
C25 C26 C29 C32 -174.22(18) . . . . ?
C4 C26 C29 C32 -86.0(3) . . . . ?
C27 C26 C29 C31 -111.3(2) . . . . ?
C25 C26 C29 C31 65.8(2) . . . . ?
C4 C26 C29 C31 154.0(2) . . . . ?
C27 C28 C33 C35 -116.42(18) . . . . ?
C23 C28 C33 C35 68.7(2) . . . . ?
C48 O4 C34 C35 -103.73(18) . . . . ?
Ti1 O4 C34 C35 88.76(16) . . . . ?
C48 O4 C34 C39 80.52(19) . . . . ?
Ti1 O4 C34 C39 -86.98(16) . . . . ?
C39 C34 C35 C36 -3.4(3) . . . . ?
O4 C34 C35 C36 -179.05(15) . . . . ?
C39 C34 C35 C33 174.74(16) . . . . ?
O4 C34 C35 C33 -0.9(2) . . . . ?
C28 C33 C35 C36 74.9(2) . . . . ?
C28 C33 C35 C34 -103.28(19) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C33 C35 C36 C37 -178.07(17) . . . . ?
C35 C36 C37 C38 1.9(3) . . . . ?
C35 C36 C37 C40 -177.28(17) . . . . ?
C35 C36 C37 C15 73.83(16) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C40 C37 C38 C39 178.30(16) . . . . ?
C15 C37 C38 C39 -71.58(16) . . . . ?
C37 C38 C39 C34 -2.1(3) . . . . ?
C37 C38 C39 C44 176.86(16) . . . . ?
C35 C34 C39 C38 4.4(3) . . . . ?
O4 C34 C39 C38 179.98(15) . . . . ?
C35 C34 C39 C44 -174.54(16) . . . . ?
O4 C34 C39 C44 1.1(2) . . . . ?
C36 C37 C40 C41 -6.6(3) . . . . ?
C38 C37 C40 C41 174.23(17) . . . . ?
C15 C37 C40 C41 83.27(16) . . . . ?
C36 C37 C40 C43 -127.24(19) . . . . ?
C38 C37 C40 C43 53.6(2) . . . . ?
C15 C37 C40 C43 -37.40(16) . . . . ?
C36 C37 C40 C42 113.64(19) . . . . ?
C38 C37 C40 C42 -65.6(2) . . . . ?
C15 C37 C40 C42 -156.52(11) . . . . ?
C1 C2 C44 C39 -60.1(2) . . . . ?
C3 C2 C44 C39 126.00(17) . . . . ?
C38 C39 C44 C2 -77.9(2) . . . . ?
C34 C39 C44 C2 101.0(2) . . . . ?
C12 O2 C45 C46 -84.52(19) . . . . ?
Ti1 O2 C45 C46 109.77(16) . . . . ?
O2 C45 C46 C47 -173.89(16) . . . . ?
C34 O4 C48 C49 83.19(19) . . . . ?
Ti1 O4 C48 C49 -111.04(16) . . . . ?
O4 C48 C49 C50 -177.92(17) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.054

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
