# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 1563188'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H102 N6 O24 Ti6, 2(C7 H8)'
_chemical_formula_sum            'C86 H118 N6 O24 Ti6'
_chemical_formula_weight         1907.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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           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                   23.6329(11)
_cell_length_b                   16.0739(7)
_cell_length_c                   27.4246(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.380(5)
_cell_angle_gamma                90
_cell_volume                     9633.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6010
_cell_measurement_theta_min      3.1460
_cell_measurement_theta_max      28.4190

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             4000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            23090
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9444
_reflns_number_gt                7292
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_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)+(0.0645P)²+17.2642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9444
_refine_ls_number_parameters     686
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.066
_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 0.57722(2) 0.39977(4) 0.53500(2) 0.03081(15) Uani 1 1 d . . . . .
Ti2 Ti 0.48422(2) 0.47674(4) 0.57805(2) 0.03087(15) Uani 1 1 d . . . . .
Ti3 Ti 0.44301(2) 0.38514(4) 0.45390(2) 0.03127(15) Uani 1 1 d . . . . .
O1 O 0.53382(9) 0.42528(13) 0.46236(7) 0.0315(5) Uani 1 1 d . . . . .
O2 O 0.56889(9) 0.50005(13) 0.56657(8) 0.0324(5) Uani 1 1 d . . . . .
O3 O 0.48247(9) 0.39422(14) 0.52738(7) 0.0320(5) Uani 1 1 d . . . . .
O4 O 0.52843(10) 0.38830(15) 0.63400(8) 0.0401(5) Uani 1 1 d . . . . .
O5 O 0.59775(10) 0.33852(15) 0.60507(8) 0.0410(5) Uani 1 1 d . . . . .
O6 O 0.57011(10) 0.27668(15) 0.51219(8) 0.0396(5) Uani 1 1 d . . . . .
O7 O 0.47170(10) 0.26338(15) 0.45997(9) 0.0410(5) Uani 1 1 d . . . . .
O8 O 0.52040(11) 0.54493(15) 0.64513(8) 0.0406(5) Uani 1 1 d . . . . .
O9 O 0.57086(11) 0.64466(15) 0.62261(8) 0.0421(6) Uani 1 1 d . . . . .
O10 O 0.41328(10) 0.45688(16) 0.58332(9) 0.0416(6) Uani 1 1 d D . . . .
O11 O 0.36672(10) 0.36122(16) 0.44516(9) 0.0424(6) Uani 1 1 d D . . . .
O12 O 0.65491(10) 0.40268(16) 0.54161(9) 0.0418(6) Uani 1 1 d . . . . .
N1 N 0.59944(19) 0.7546(3) 0.85466(13) 0.0699(11) Uani 1 1 d . . . . .
N2 N 0.62389(19) 0.0825(3) 0.78961(15) 0.0733(11) Uani 1 1 d . . . . .
N3 N 0.56630(18) -0.1052(2) 0.45046(16) 0.0682(10) Uani 1 1 d . . . . .
C1 C 0.57026(15) 0.3384(2) 0.63658(12) 0.0363(7) Uani 1 1 d . . . . .
C2 C 0.58761(15) 0.2748(2) 0.67844(12) 0.0386(7) Uani 1 1 d . . . . .
C3 C 0.56553(17) 0.2779(2) 0.71852(13) 0.0477(9) Uani 1 1 d . . . . .
H3 H 0.541938 0.323061 0.720532 0.057 Uiso 1 1 calc R U . . .
C4 C 0.57787(19) 0.2154(3) 0.75541(14) 0.0545(10) Uani 1 1 d . . . . .
H4 H 0.562882 0.219510 0.782135 0.065 Uiso 1 1 calc R U . . .
C5 C 0.61214(18) 0.1465(3) 0.75354(15) 0.0534(10) Uani 1 1 d . . . . .
C6 C 0.6356(2) 0.1446(3) 0.71357(17) 0.0645(12) Uani 1 1 d . . . . .
H6 H 0.659692 0.099903 0.711614 0.077 Uiso 1 1 calc R U . . .
C7 C 0.62352(18) 0.2075(3) 0.67752(15) 0.0539(10) Uani 1 1 d . . . . .
H7 H 0.639928 0.204958 0.651653 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5946(3) 0.0835(4) 0.8275(2) 0.101(2) Uani 1 1 d . . . . .
H8A H 0.603484 0.135160 0.846592 0.152 Uiso 1 1 calc R U . . .
H8B H 0.609747 0.038152 0.851796 0.152 Uiso 1 1 calc R U . . .
H8C H 0.551115 0.077987 0.809326 0.152 Uiso 1 1 calc R U . . .
C9 C 0.6466(4) 0.0043(4) 0.7790(3) 0.115(2) Uani 1 1 d . . . . .
H9A H 0.614198 -0.024899 0.752088 0.172 Uiso 1 1 calc R U . . .
H9B H 0.661250 -0.028571 0.810622 0.172 Uiso 1 1 calc R U . . .
H9C H 0.679448 0.014237 0.767321 0.172 Uiso 1 1 calc R U . . .
C10 C 0.52523(15) 0.2340(2) 0.48246(12) 0.0367(7) Uani 1 1 d . . . . .
C11 C 0.53572(16) 0.1462(2) 0.47360(13) 0.0384(7) Uani 1 1 d . . . . .
C12 C 0.59261(17) 0.1099(2) 0.49944(14) 0.0454(8) Uani 1 1 d . . . . .
H12 H 0.624285 0.141666 0.522758 0.054 Uiso 1 1 calc R U . . .
C13 C 0.60302(18) 0.0280(2) 0.49120(15) 0.0523(9) Uani 1 1 d . . . . .
H13 H 0.641856 0.005730 0.508628 0.063 Uiso 1 1 calc R U . . .
C14 C 0.55656(18) -0.0228(2) 0.45719(15) 0.0482(9) Uani 1 1 d . . . . .
C15 C 0.49963(19) 0.0151(3) 0.43029(16) 0.0537(10) Uani 1 1 d . . . . .
H15 H 0.468004 -0.015959 0.406353 0.064 Uiso 1 1 calc R U . . .
C16 C 0.48975(17) 0.0969(2) 0.43861(14) 0.0459(8) Uani 1 1 d . . . . .
H16 H 0.451379 0.120013 0.420420 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6215(3) -0.1457(3) 0.4842(2) 0.0895(17) Uani 1 1 d . . . . .
H17A H 0.655484 -0.124991 0.476843 0.134 Uiso 1 1 calc R U . . .
H17B H 0.617768 -0.204648 0.478056 0.134 Uiso 1 1 calc R U . . .
H17C H 0.628143 -0.134678 0.520414 0.134 Uiso 1 1 calc R U . . .
C18 C 0.5174(2) -0.1565(3) 0.41610(19) 0.0722(13) Uani 1 1 d . . . . .
H18A H 0.482450 -0.151484 0.425656 0.108 Uiso 1 1 calc R U . . .
H18B H 0.530515 -0.213423 0.419454 0.108 Uiso 1 1 calc R U . . .
H18C H 0.506585 -0.138612 0.380275 0.108 Uiso 1 1 calc R U . . .
C19 C 0.55327(15) 0.6096(2) 0.65528(12) 0.0371(7) Uani 1 1 d . . . . .
C20 C 0.57028(16) 0.6456(2) 0.70813(12) 0.0420(8) Uani 1 1 d . . . . .
C21 C 0.5846(2) 0.7288(3) 0.71693(15) 0.0616(11) Uani 1 1 d . . . . .
H21 H 0.587661 0.761189 0.689981 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5943(2) 0.7645(3) 0.76504(16) 0.0739(14) Uani 1 1 d . . . . .
H22 H 0.603017 0.821067 0.769844 0.089 Uiso 1 1 calc R U . . .
C23 C 0.59126(18) 0.7174(3) 0.80689(14) 0.0537(10) Uani 1 1 d . . . . .
C24 C 0.57989(17) 0.6334(3) 0.79840(13) 0.0508(10) Uani 1 1 d . . . . .
H24 H 0.579911 0.599773 0.825997 0.061 Uiso 1 1 calc R U . . .
C25 C 0.56855(17) 0.5988(3) 0.74992(13) 0.0473(9) Uani 1 1 d . . . . .
H25 H 0.559460 0.542359 0.744955 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5868(3) 0.8420(4) 0.8563(2) 0.0969(19) Uani 1 1 d . . . . .
H26A H 0.620419 0.873819 0.854544 0.145 Uiso 1 1 calc R U . . .
H26B H 0.581578 0.854558 0.888514 0.145 Uiso 1 1 calc R U . . .
H26C H 0.550132 0.855999 0.826825 0.145 Uiso 1 1 calc R U . . .
C27 C 0.5993(2) 0.7053(3) 0.89808(15) 0.0783(15) Uani 1 1 d . . . . .
H27A H 0.558030 0.690726 0.892810 0.117 Uiso 1 1 calc R U . . .
H27B H 0.617236 0.736526 0.930161 0.117 Uiso 1 1 calc R U . . .
H27C H 0.622715 0.655542 0.900407 0.117 Uiso 1 1 calc R U . . .
C28A C 0.3715(5) 0.4243(13) 0.6031(6) 0.119(5) Uani 0.525(15) 1 d D U P A 1
H28A H 0.368174 0.367300 0.589693 0.143 Uiso 0.525(15) 1 calc R U P A 1
C29A C 0.3134(6) 0.4478(15) 0.5804(7) 0.149(6) Uani 0.525(15) 1 d D U P A 1
H29A H 0.287413 0.405222 0.585158 0.223 Uiso 0.525(15) 1 calc R U P A 1
H29B H 0.303280 0.456620 0.543457 0.223 Uiso 0.525(15) 1 calc R U P A 1
H29C H 0.307378 0.498570 0.596304 0.223 Uiso 0.525(15) 1 calc R U P A 1
C30A C 0.3897(7) 0.4087(12) 0.6547(5) 0.117(5) Uani 0.525(15) 1 d D U P A 1
H30A H 0.432505 0.395049 0.668721 0.175 Uiso 0.525(15) 1 calc R U P A 1
H30B H 0.366782 0.362797 0.660103 0.175 Uiso 0.525(15) 1 calc R U P A 1
H30C H 0.383067 0.457037 0.672393 0.175 Uiso 0.525(15) 1 calc R U P A 1
C28B C 0.3733(6) 0.3969(13) 0.5884(7) 0.117(5) Uani 0.475(15) 1 d D U P A 2
H28B H 0.385447 0.354800 0.568426 0.140 Uiso 0.475(15) 1 calc R U P A 2
C29B C 0.3147(7) 0.3934(14) 0.5572(8) 0.140(6) Uani 0.475(15) 1 d D U P A 2
H29D H 0.291587 0.371819 0.576622 0.210 Uiso 0.475(15) 1 calc R U P A 2
H29E H 0.309606 0.357587 0.527836 0.210 Uiso 0.475(15) 1 calc R U P A 2
H29F H 0.300308 0.448184 0.544612 0.210 Uiso 0.475(15) 1 calc R U P A 2
C30B C 0.3891(8) 0.3503(14) 0.6316(8) 0.138(6) Uani 0.475(15) 1 d D U P A 2
H30D H 0.391346 0.384465 0.661026 0.207 Uiso 0.475(15) 1 calc R U P A 2
H30E H 0.428233 0.325250 0.638501 0.207 Uiso 0.475(15) 1 calc R U P A 2
H30F H 0.358999 0.307514 0.626557 0.207 Uiso 0.475(15) 1 calc R U P A 2
C31A C 0.3045(3) 0.3657(8) 0.4143(4) 0.118(3) Uani 0.689(9) 1 d D U P B 1
H31A H 0.292287 0.411071 0.432040 0.141 Uiso 0.689(9) 1 calc R U P B 1
C32A C 0.2892(4) 0.4012(9) 0.3632(4) 0.139(4) Uani 0.689(9) 1 d D U P B 1
H32A H 0.253276 0.435079 0.354772 0.209 Uiso 0.689(9) 1 calc R U P B 1
H32B H 0.281403 0.357542 0.337543 0.209 Uiso 0.689(9) 1 calc R U P B 1
H32C H 0.322597 0.434832 0.362806 0.209 Uiso 0.689(9) 1 calc R U P B 1
C33A C 0.2695(4) 0.2982(8) 0.4231(5) 0.133(4) Uani 0.689(9) 1 d D U P B 1
H33A H 0.275528 0.249094 0.405770 0.199 Uiso 0.689(9) 1 calc R U P B 1
H33B H 0.226851 0.312735 0.409081 0.199 Uiso 0.689(9) 1 calc R U P B 1
H33C H 0.282662 0.287937 0.460235 0.199 Uiso 0.689(9) 1 calc R U P B 1
C31B C 0.3050(4) 0.3642(15) 0.4114(7) 0.121(5) Uani 0.311(9) 1 d D U P B 2
H31B H 0.299623 0.418914 0.394491 0.146 Uiso 0.311(9) 1 calc R U P B 2
C32B C 0.2934(9) 0.3052(18) 0.3692(9) 0.135(6) Uani 0.311(9) 1 d D U P B 2
H32D H 0.307430 0.329506 0.343853 0.203 Uiso 0.311(9) 1 d R U P B 2
H32E H 0.250360 0.294156 0.352883 0.203 Uiso 0.311(9) 1 d R U P B 2
H32F H 0.314980 0.254066 0.382053 0.203 Uiso 0.311(9) 1 d R U P B 2
C33B C 0.2655(9) 0.365(2) 0.4406(8) 0.128(6) Uani 0.311(9) 1 d D U P B 2
H33D H 0.262964 0.310202 0.453322 0.192 Uiso 0.311(9) 1 calc R U P B 2
H33E H 0.225355 0.383417 0.418002 0.192 Uiso 0.311(9) 1 calc R U P B 2
H33F H 0.281785 0.402602 0.469974 0.192 Uiso 0.311(9) 1 calc R U P B 2
C34 C 0.7099(2) 0.3610(5) 0.5534(3) 0.127(3) Uani 1 1 d . . . . .
H34 H 0.691821 0.311849 0.531973 0.153 Uiso 1 1 calc R U . . .
C35 C 0.7438(3) 0.3864(7) 0.5226(3) 0.170(4) Uani 1 1 d . . . . .
H35A H 0.766715 0.435724 0.537753 0.254 Uiso 1 1 calc R U . . .
H35B H 0.716089 0.397924 0.487239 0.254 Uiso 1 1 calc R U . . .
H35C H 0.771373 0.342839 0.522251 0.254 Uiso 1 1 calc R U . . .
C36 C 0.7340(3) 0.3196(6) 0.5990(4) 0.186(5) Uani 1 1 d . . . . .
H36A H 0.743886 0.358054 0.627822 0.279 Uiso 1 1 calc R U . . .
H36B H 0.770444 0.291312 0.600626 0.279 Uiso 1 1 calc R U . . .
H36C H 0.704864 0.279660 0.601250 0.279 Uiso 1 1 calc R U . . .
C37A C 0.7916(11) 0.6145(13) 0.8935(9) 0.218(10) Uani 0.251(8) 1 d D U P C 1
H37A H 0.759026 0.654251 0.879449 0.327 Uiso 0.251(8) 1 calc R U P C 1
H37B H 0.792424 0.593880 0.926564 0.327 Uiso 0.251(8) 1 calc R U P C 1
H37C H 0.829904 0.640881 0.898653 0.327 Uiso 0.251(8) 1 calc R U P C 1
C38A C 0.7816(6) 0.5463(9) 0.8569(6) 0.160(4) Uani 0.251(8) 1 d D U P C 1
C39A C 0.8239(7) 0.4818(10) 0.8699(6) 0.157(4) Uani 0.251(8) 1 d D U P C 1
H39A H 0.858052 0.481913 0.901401 0.189 Uiso 0.251(8) 1 calc R U P C 1
C40A C 0.8131(8) 0.4171(9) 0.8339(7) 0.167(4) Uani 0.251(8) 1 d D U P C 1
H40A H 0.840943 0.373397 0.841697 0.200 Uiso 0.251(8) 1 calc R U P C 1
C41A C 0.7624(8) 0.4148(9) 0.7866(6) 0.168(3) Uani 0.251(8) 1 d D U P C 1
H41A H 0.755873 0.370647 0.763186 0.201 Uiso 0.251(8) 1 calc R U P C 1
C42A C 0.7220(8) 0.4814(10) 0.7759(6) 0.163(4) Uani 0.251(8) 1 d D U P C 1
H42A H 0.687911 0.481381 0.744378 0.196 Uiso 0.251(8) 1 calc R U P C 1
C43A C 0.7302(7) 0.5481(10) 0.8102(7) 0.159(4) Uani 0.251(8) 1 d D U P C 1
H43A H 0.702479 0.591973 0.802265 0.191 Uiso 0.251(8) 1 calc R U P C 1
C37B C 0.7544(5) 0.5854(7) 0.8474(5) 0.189(5) Uani 0.749(8) 1 d D U P C 2
H37D H 0.721991 0.619174 0.823831 0.283 Uiso 0.749(8) 1 calc R U P C 2
H37E H 0.792659 0.614128 0.856399 0.283 Uiso 0.749(8) 1 calc R U P C 2
H37F H 0.746897 0.574525 0.878789 0.283 Uiso 0.749(8) 1 calc R U P C 2
C38B C 0.7569(3) 0.5080(5) 0.8220(3) 0.157(3) Uani 0.749(8) 1 d D U P C 2
C39B C 0.8015(4) 0.4507(6) 0.8498(3) 0.164(3) Uani 0.749(8) 1 d D U P C 2
H39B H 0.829180 0.461299 0.883901 0.197 Uiso 0.749(8) 1 calc R U P C 2
C40B C 0.8027(4) 0.3765(6) 0.8241(4) 0.182(4) Uani 0.749(8) 1 d D U P C 2
H40B H 0.832319 0.337275 0.841728 0.218 Uiso 0.749(8) 1 calc R U P C 2
C41B C 0.7619(4) 0.3580(6) 0.7733(4) 0.174(4) Uani 0.749(8) 1 d D U P C 2
H41B H 0.763421 0.307704 0.757114 0.209 Uiso 0.749(8) 1 calc R U P C 2
C42B C 0.7188(4) 0.4187(6) 0.7480(4) 0.175(4) Uani 0.749(8) 1 d D U P C 2
H42B H 0.691038 0.407995 0.713964 0.210 Uiso 0.749(8) 1 calc R U P C 2
C43B C 0.7149(4) 0.4946(6) 0.7709(3) 0.160(3) Uani 0.749(8) 1 d D U P C 2
H43B H 0.685832 0.534322 0.753008 0.192 Uiso 0.749(8) 1 calc R U P C 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 O12 1.776(2) . ?
Ti1 O2 1.875(2) . ?
Ti1 O1 1.906(2) . ?
Ti1 O5 2.046(2) . ?
Ti1 O6 2.063(2) . ?
Ti1 O3 2.170(2) . ?
Ti1 Ti3 3.1129(8) . ?
Ti1 Ti2 3.1196(7) . ?
Ti2 O10 1.766(2) . ?
Ti2 O1 1.879(2) 5_666 ?
Ti2 O3 1.910(2) . ?
Ti2 O8 2.029(2) . ?
Ti2 O4 2.061(2) . ?
Ti2 O2 2.173(2) . ?
Ti2 Ti3 3.1309(8) 5_666 ?
Ti3 O11 1.768(2) . ?
Ti3 O3 1.876(2) . ?
Ti3 O2 1.918(2) 5_666 ?
Ti3 O9 2.053(2) 5_666 ?
Ti3 O7 2.057(2) . ?
Ti3 O1 2.167(2) . ?
O4 C1 1.254(4) . ?
O5 C1 1.263(4) . ?
O6 C10 1.265(4) . ?
O7 C10 1.269(4) . ?
O8 C19 1.263(4) . ?
O9 C19 1.256(4) . ?
O10 C28B 1.394(9) . ?
O10 C28A 1.399(8) . ?
O11 C31A 1.391(6) . ?
O11 C31B 1.399(9) . ?
O12 C34 1.388(5) . ?
N1 C23 1.385(5) . ?
N1 C27 1.431(6) . ?
N1 C26 1.441(7) . ?
N2 C5 1.380(5) . ?
N2 C9 1.439(7) . ?
N2 C8 1.453(6) . ?
N3 C14 1.368(5) . ?
N3 C17 1.437(6) . ?
N3 C18 1.440(5) . ?
C1 C2 1.474(4) . ?
C2 C7 1.380(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(5) . ?
C6 C7 1.366(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.470(5) . ?
C11 C12 1.387(5) . ?
C11 C16 1.391(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(5) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.468(4) . ?
C20 C21 1.377(5) . ?
C20 C25 1.385(5) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(6) . ?
C24 C25 1.371(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28A C29A 1.328(10) . ?
C28A C30A 1.336(9) . ?
C28A H28A 0.9800 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C28B C29B 1.323(9) . ?
C28B C30B 1.330(9) . ?
C28B H28B 0.9800 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31A C32A 1.426(8) . ?
C31A C33A 1.440(8) . ?
C31A H31A 0.9800 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C31B C32B 1.440(10) . ?
C31B C33B 1.443(10) . ?
C31B H31B 0.9800 . ?
C32B H32D 0.9599 . ?
C32B H32E 0.9599 . ?
C32B H32F 0.9601 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34 C36 1.337(8) . ?
C34 C35 1.425(8) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37A C38A 1.443(10) . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C38A C39A 1.3901(10) . ?
C38A C43A 1.3904(10) . ?
C39A C40A 1.3903(10) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.3904(10) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.3903(10) . ?
C41A H41A 0.9300 . ?
C42A C43A 1.3902(10) . ?
C42A H42A 0.9300 . ?
C43A H43A 0.9300 . ?
C37B C38B 1.438(9) . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38B C43B 1.3900(10) . ?
C38B C39B 1.3902(10) . ?
C39B C40B 1.3903(10) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.3907(10) . ?
C40B H40B 0.9300 . ?
C41B C42B 1.3904(10) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.3908(10) . ?
C42B H42B 0.9300 . ?
C43B H43B 0.9300 . ?

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
O12 Ti1 O2 102.50(10) . . ?
O12 Ti1 O1 103.01(10) . . ?
O2 Ti1 O1 100.85(9) . . ?
O12 Ti1 O5 92.90(10) . . ?
O2 Ti1 O5 90.52(9) . . ?
O1 Ti1 O5 157.80(10) . . ?
O12 Ti1 O6 91.03(11) . . ?
O2 Ti1 O6 162.53(9) . . ?
O1 Ti1 O6 86.57(9) . . ?
O5 Ti1 O6 77.65(9) . . ?
O12 Ti1 O3 179.10(11) . . ?
O2 Ti1 O3 78.11(9) . . ?
O1 Ti1 O3 77.48(8) . . ?
O5 Ti1 O3 86.43(8) . . ?
O6 Ti1 O3 88.25(9) . . ?
O12 Ti1 Ti3 143.87(8) . . ?
O2 Ti1 Ti3 97.89(6) . . ?
O1 Ti1 Ti3 43.37(6) . . ?
O5 Ti1 Ti3 116.57(7) . . ?
O6 Ti1 Ti3 76.56(7) . . ?
O3 Ti1 Ti3 36.37(5) . . ?
O12 Ti1 Ti2 143.24(8) . . ?
O2 Ti1 Ti2 43.23(6) . . ?
O1 Ti1 Ti2 97.70(6) . . ?
O5 Ti1 Ti2 77.56(7) . . ?
O6 Ti1 Ti2 120.49(7) . . ?
O3 Ti1 Ti2 37.15(6) . . ?
Ti3 Ti1 Ti2 68.119(18) . . ?
O10 Ti2 O1 100.98(10) . 5_666 ?
O10 Ti2 O3 100.13(10) . . ?
O1 Ti2 O3 102.45(9) 5_666 . ?
O10 Ti2 O8 96.26(10) . . ?
O1 Ti2 O8 90.26(9) 5_666 . ?
O3 Ti2 O8 156.84(9) . . ?
O10 Ti2 O4 92.44(10) . . ?
O1 Ti2 O4 162.61(10) 5_666 . ?
O3 Ti2 O4 85.82(9) . . ?
O8 Ti2 O4 77.20(9) . . ?
O10 Ti2 O2 176.61(9) . . ?
O1 Ti2 O2 77.56(8) 5_666 . ?
O3 Ti2 O2 77.31(8) . . ?
O8 Ti2 O2 86.83(9) . . ?
O4 Ti2 O2 89.60(9) . . ?
O10 Ti2 Ti1 141.91(9) . . ?
O1 Ti2 Ti1 98.25(6) 5_666 . ?
O3 Ti2 Ti1 43.32(6) . . ?
O8 Ti2 Ti1 116.28(7) . . ?
O4 Ti2 Ti1 77.15(6) . . ?
O2 Ti2 Ti1 36.23(6) . . ?
O10 Ti2 Ti3 142.27(8) . 5_666 ?
O1 Ti2 Ti3 42.78(6) 5_666 5_666 ?
O3 Ti2 Ti3 98.67(6) . 5_666 ?
O8 Ti2 Ti3 77.52(7) . 5_666 ?
O4 Ti2 Ti3 121.39(7) . 5_666 ?
O2 Ti2 Ti3 37.16(6) . 5_666 ?
Ti1 Ti2 Ti3 68.532(19) . 5_666 ?
O11 Ti3 O3 103.11(10) . . ?
O11 Ti3 O2 98.12(10) . 5_666 ?
O3 Ti3 O2 101.36(9) . 5_666 ?
O11 Ti3 O9 93.03(10) . 5_666 ?
O3 Ti3 O9 159.44(10) . 5_666 ?
O2 Ti3 O9 88.67(9) 5_666 5_666 ?
O11 Ti3 O7 95.26(11) . . ?
O3 Ti3 O7 88.47(9) . . ?
O2 Ti3 O7 161.10(9) 5_666 . ?
O9 Ti3 O7 77.31(9) 5_666 . ?
O11 Ti3 O1 175.04(10) . . ?
O3 Ti3 O1 78.16(8) . . ?
O2 Ti3 O1 76.93(9) 5_666 . ?
O9 Ti3 O1 86.85(8) 5_666 . ?
O7 Ti3 O1 89.55(9) . . ?
O11 Ti3 Ti1 145.31(8) . . ?
O3 Ti3 Ti1 43.30(6) . . ?
O2 Ti3 Ti1 97.61(6) 5_666 . ?
O9 Ti3 Ti1 118.07(7) 5_666 . ?
O7 Ti3 Ti1 78.42(7) . . ?
O1 Ti3 Ti1 37.15(5) . . ?
O11 Ti3 Ti2 139.17(8) . 5_666 ?
O3 Ti3 Ti2 98.28(7) . 5_666 ?
O2 Ti3 Ti2 43.18(6) 5_666 5_666 ?
O9 Ti3 Ti2 76.72(7) 5_666 5_666 ?
O7 Ti3 Ti2 119.88(7) . 5_666 ?
O1 Ti3 Ti2 36.07(6) . 5_666 ?
Ti1 Ti3 Ti2 68.136(18) . 5_666 ?
Ti2 O1 Ti1 135.05(12) 5_666 . ?
Ti2 O1 Ti3 101.15(9) 5_666 . ?
Ti1 O1 Ti3 99.48(8) . . ?
Ti1 O2 Ti3 136.16(11) . 5_666 ?
Ti1 O2 Ti2 100.54(10) . . ?
Ti3 O2 Ti2 99.66(9) 5_666 . ?
Ti3 O3 Ti2 134.40(12) . . ?
Ti3 O3 Ti1 100.33(9) . . ?
Ti2 O3 Ti1 99.54(9) . . ?
C1 O4 Ti2 130.4(2) . . ?
C1 O5 Ti1 130.1(2) . . ?
C10 O6 Ti1 131.8(2) . . ?
C10 O7 Ti3 129.1(2) . . ?
C19 O8 Ti2 131.0(2) . . ?
C19 O9 Ti3 131.1(2) . 5_666 ?
C28B O10 Ti2 146.5(10) . . ?
C28A O10 Ti2 158.9(6) . . ?
C31A O11 Ti3 149.0(4) . . ?
C31B O11 Ti3 146.6(9) . . ?
C34 O12 Ti1 148.5(4) . . ?
C23 N1 C27 120.3(4) . . ?
C23 N1 C26 119.6(4) . . ?
C27 N1 C26 116.7(4) . . ?
C5 N2 C9 119.7(4) . . ?
C5 N2 C8 119.0(4) . . ?
C9 N2 C8 118.0(4) . . ?
C14 N3 C17 120.6(4) . . ?
C14 N3 C18 120.5(4) . . ?
C17 N3 C18 117.9(4) . . ?
O4 C1 O5 124.0(3) . . ?
O4 C1 C2 117.9(3) . . ?
O5 C1 C2 118.1(3) . . ?
C7 C2 C3 117.6(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N2 C5 C4 122.0(4) . . ?
N2 C5 C6 120.7(4) . . ?
C4 C5 C6 117.2(3) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C10 O7 123.2(3) . . ?
O6 C10 C11 118.3(3) . . ?
O7 C10 C11 118.5(3) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C10 120.7(3) . . ?
C16 C11 C10 121.6(3) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
N3 C14 C13 121.6(4) . . ?
N3 C14 C15 121.7(4) . . ?
C13 C14 C15 116.6(3) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C19 O8 123.7(3) . . ?
O9 C19 C20 119.1(3) . . ?
O8 C19 C20 117.2(3) . . ?
C21 C20 C25 117.7(3) . . ?
C21 C20 C19 120.9(3) . . ?
C25 C20 C19 121.3(3) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 N1 122.0(4) . . ?
C24 C23 C22 117.4(3) . . ?
N1 C23 C22 120.6(4) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29A C28A C30A 114.2(11) . . ?
C29A C28A O10 118.0(11) . . ?
C30A C28A O10 119.4(9) . . ?
C29A C28A H28A 99.8 . . ?
C30A C28A H28A 99.8 . . ?
O10 C28A H28A 99.8 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29B C28B C30B 114.9(10) . . ?
C29B C28B O10 123.2(12) . . ?
C30B C28B O10 120.5(11) . . ?
C29B C28B H28B 93.8 . . ?
C30B C28B H28B 93.8 . . ?
O10 C28B H28B 93.8 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O11 C31A C32A 115.7(7) . . ?
O11 C31A C33A 113.6(7) . . ?
C32A C31A C33A 121.3(8) . . ?
O11 C31A H31A 100.3 . . ?
C32A C31A H31A 100.3 . . ?
C33A C31A H31A 100.3 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
O11 C31B C32B 109.8(14) . . ?
O11 C31B C33B 111.5(15) . . ?
C32B C31B C33B 119.2(13) . . ?
O11 C31B H31B 105.0 . . ?
C32B C31B H31B 105.0 . . ?
C33B C31B H31B 105.0 . . ?
C31B C32B H32D 107.6 . . ?
C31B C32B H32E 109.9 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 110.9 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C36 C34 O12 119.0(5) . . ?
C36 C34 C35 124.2(6) . . ?
O12 C34 C35 114.3(6) . . ?
C36 C34 H34 95.3 . . ?
O12 C34 H34 95.3 . . ?
C35 C34 H34 95.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38A C37A H37A 109.5 . . ?
C38A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C38A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C39A C38A C43A 122.9(11) . . ?
C39A C38A C37A 118.5(7) . . ?
C43A C38A C37A 118.6(7) . . ?
C40A C39A C38A 117.1(11) . . ?
C40A C39A H39A 121.4 . . ?
C38A C39A H39A 121.4 . . ?
C39A C40A C41A 122.9(11) . . ?
C39A C40A H40A 118.6 . . ?
C41A C40A H40A 118.6 . . ?
C42A C41A C40A 117.1(11) . . ?
C42A C41A H41A 121.4 . . ?
C40A C41A H41A 121.4 . . ?
C43A C42A C41A 122.9(11) . . ?
C43A C42A H42A 118.6 . . ?
C41A C42A H42A 118.6 . . ?
C42A C43A C38A 117.1(11) . . ?
C42A C43A H43A 121.4 . . ?
C38A C43A H43A 121.4 . . ?
C38B C37B H37D 109.5 . . ?
C38B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C38B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C43B C38B C39B 123.5(8) . . ?
C43B C38B C37B 118.5(6) . . ?
C39B C38B C37B 118.0(6) . . ?
C40B C39B C38B 116.5(8) . . ?
C40B C39B H39B 121.7 . . ?
C38B C39B H39B 121.7 . . ?
C39B C40B C41B 123.5(8) . . ?
C39B C40B H40B 118.3 . . ?
C41B C40B H40B 118.3 . . ?
C42B C41B C40B 116.5(8) . . ?
C42B C41B H41B 121.7 . . ?
C40B C41B H41B 121.7 . . ?
C41B C42B C43B 123.5(8) . . ?
C41B C42B H42B 118.3 . . ?
C43B C42B H42B 118.3 . . ?
C38B C43B C42B 116.5(8) . . ?
C38B C43B H43B 121.7 . . ?
C42B C43B H43B 121.7 . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 1563190'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H110 O25 Ti6'
_chemical_formula_sum            'C52 H110 O25 Ti6'
_chemical_formula_weight         1422.79

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'
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           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                   23.3256(12)
_cell_length_b                   19.2083(10)
_cell_length_c                   18.3696(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.276(6)
_cell_angle_gamma                90
_cell_volume                     7720.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      3.1700
_cell_measurement_theta_max      26.5670

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            28089
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7572
_reflns_number_gt                5164
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_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)+(0.0730P)²+15.3514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7572
_refine_ls_number_parameters     510
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.088
_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 0.57317(3) 0.82045(3) 0.74432(4) 0.04598(19) Uani 1 1 d . . . . .
Ti2 Ti 0.62458(3) 0.64940(4) 0.70255(4) 0.0549(2) Uani 1 1 d . . . . .
Ti3 Ti 0.59308(3) 0.77826(4) 0.59198(4) 0.0590(2) Uani 1 1 d . . . . .
O1 O 0.60417(11) 0.74915(13) 0.70037(14) 0.0484(6) Uani 1 1 d . . . . .
O2 O 0.500000 0.8460(2) 0.750000 0.0588(9) Uani 1 2 d S T P . .
O3 O 0.55715(13) 0.85561(13) 0.63738(16) 0.0587(7) Uani 1 1 d . . . . .
O4 O 0.56641(17) 0.79615(19) 0.49040(18) 0.0866(10) Uani 1 1 d D U . . .
O5 O 0.50483(12) 0.72940(14) 0.56724(14) 0.0572(7) Uani 1 1 d . . . . .
O6 O 0.52707(11) 0.64088(13) 0.65124(15) 0.0538(6) Uani 1 1 d . . . . .
O7 O 0.42063(16) 0.75111(15) 0.67107(17) 0.0740(9) Uani 1 1 d . . . . .
O8 O 0.39469(12) 0.64530(14) 0.69554(14) 0.0562(7) Uani 1 1 d . . . . .
O9 O 0.62374(14) 0.55607(15) 0.69525(17) 0.0699(8) Uani 1 1 d D . . . .
O10 O 0.70474(13) 0.65875(17) 0.75500(19) 0.0789(9) Uani 1 1 d D . . . .
O11 O 0.62311(13) 0.67970(15) 0.59809(16) 0.0643(7) Uani 1 1 d . . . . .
O12 O 0.66651(16) 0.81776(19) 0.6137(2) 0.0886(10) Uani 1 1 d . . . . .
O13 O 0.62839(13) 0.87902(16) 0.80106(18) 0.0724(8) Uani 1 1 d D U . . .
C1 C 0.5296(3) 0.9187(3) 0.5980(3) 0.0912(16) Uani 1 1 d . . . . .
H1 H 0.543965 0.923369 0.553999 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5532(5) 0.9786(4) 0.6465(5) 0.176(4) Uani 1 1 d . . . . .
H2A H 0.538273 0.978402 0.689127 0.265 Uiso 1 1 calc R U . . .
H2B H 0.539907 1.020269 0.616616 0.265 Uiso 1 1 calc R U . . .
H2C H 0.597026 0.976882 0.666164 0.265 Uiso 1 1 calc R U . . .
C3 C 0.4625(3) 0.9101(4) 0.5636(4) 0.125(3) Uani 1 1 d . . . . .
H3A H 0.453229 0.871406 0.528296 0.188 Uiso 1 1 calc R U . . .
H3B H 0.444680 0.951675 0.536133 0.188 Uiso 1 1 calc R U . . .
H3C H 0.446213 0.901503 0.604093 0.188 Uiso 1 1 calc R U . . .
C4A C 0.5317(8) 0.7791(11) 0.4132(7) 0.135(4) Uani 0.367(8) 1 d D U P A 1
H4A H 0.512820 0.734786 0.418608 0.162 Uiso 0.367(8) 1 calc R U P A 1
C5A C 0.5667(11) 0.7609(15) 0.3655(11) 0.163(6) Uani 0.367(8) 1 d D U P A 1
H5A1 H 0.603756 0.787606 0.380970 0.245 Uiso 0.367(8) 1 calc R U P A 1
H5A2 H 0.543307 0.770548 0.312172 0.245 Uiso 0.367(8) 1 calc R U P A 1
H5A3 H 0.576495 0.712166 0.371425 0.245 Uiso 0.367(8) 1 calc R U P A 1
C6A C 0.4800(10) 0.8250(14) 0.3842(13) 0.154(6) Uani 0.367(8) 1 d D U P A 1
H6A1 H 0.462639 0.832679 0.423923 0.231 Uiso 0.367(8) 1 calc R U P A 1
H6A2 H 0.449818 0.804206 0.339774 0.231 Uiso 0.367(8) 1 calc R U P A 1
H6A3 H 0.492865 0.868614 0.369587 0.231 Uiso 0.367(8) 1 calc R U P A 1
C4B C 0.5336(5) 0.8189(7) 0.4143(5) 0.132(3) Uani 0.633(8) 1 d D U P A 2
H4B H 0.509314 0.858306 0.421274 0.158 Uiso 0.633(8) 1 calc R U P A 2
C5B C 0.5729(7) 0.8483(8) 0.3777(7) 0.172(5) Uani 0.633(8) 1 d D U P A 2
H5B1 H 0.592929 0.888632 0.406194 0.257 Uiso 0.633(8) 1 calc R U P A 2
H5B2 H 0.549156 0.861613 0.325561 0.257 Uiso 0.633(8) 1 calc R U P A 2
H5B3 H 0.602962 0.814587 0.376764 0.257 Uiso 0.633(8) 1 calc R U P A 2
C6B C 0.4890(7) 0.7666(9) 0.3756(8) 0.175(5) Uani 0.633(8) 1 d D U P A 2
H6B1 H 0.509514 0.725933 0.366722 0.262 Uiso 0.633(8) 1 calc R U P A 2
H6B2 H 0.462313 0.784567 0.326896 0.262 Uiso 0.633(8) 1 calc R U P A 2
H6B3 H 0.465472 0.754639 0.407593 0.262 Uiso 0.633(8) 1 calc R U P A 2
C7 C 0.49022(17) 0.6794(2) 0.6010(2) 0.0484(8) Uani 1 1 d . . . . .
C8 C 0.42247(17) 0.6637(2) 0.5829(2) 0.0546(9) Uani 1 1 d . . . . .
C9 C 0.41076(16) 0.6878(2) 0.6558(2) 0.0476(8) Uani 1 1 d . . . . .
C10 C 0.4103(2) 0.5857(2) 0.5685(3) 0.0770(13) Uani 1 1 d . . . . .
H10A H 0.435665 0.560058 0.612759 0.115 Uiso 1 1 calc R U . . .
H10B H 0.419507 0.572071 0.523461 0.115 Uiso 1 1 calc R U . . .
H10C H 0.368106 0.576164 0.560141 0.115 Uiso 1 1 calc R U . . .
C11 C 0.3817(2) 0.7072(3) 0.5142(2) 0.0767(13) Uani 1 1 d . . . . .
H11A H 0.339547 0.698309 0.506755 0.115 Uiso 1 1 calc R U . . .
H11B H 0.389774 0.694574 0.468122 0.115 Uiso 1 1 calc R U . . .
H11C H 0.390360 0.755707 0.524916 0.115 Uiso 1 1 calc R U . . .
C12A C 0.5975(6) 0.4902(5) 0.6968(7) 0.115(4) Uani 0.554(9) 1 d D U P B 1
H12A H 0.552726 0.491212 0.674991 0.138 Uiso 0.554(9) 1 calc R U P B 1
C13A C 0.6231(7) 0.4380(5) 0.6621(7) 0.108(3) Uani 0.554(9) 1 d D U P B 1
H13A H 0.625615 0.455344 0.614332 0.162 Uiso 0.554(9) 1 calc R U P B 1
H13B H 0.597592 0.397339 0.651902 0.162 Uiso 0.554(9) 1 calc R U P B 1
H13C H 0.663241 0.426214 0.696818 0.162 Uiso 0.554(9) 1 calc R U P B 1
C14A C 0.6198(8) 0.4638(7) 0.7744(7) 0.139(4) Uani 0.554(9) 1 d D U P B 1
H14A H 0.663188 0.457075 0.790379 0.209 Uiso 0.554(9) 1 calc R U P B 1
H14B H 0.600351 0.420071 0.776286 0.209 Uiso 0.554(9) 1 calc R U P B 1
H14C H 0.610790 0.496348 0.808571 0.209 Uiso 0.554(9) 1 calc R U P B 1
C12B C 0.5830(7) 0.5038(6) 0.6873(9) 0.106(4) Uani 0.446(9) 1 d D U P B 2
H12B H 0.547270 0.533124 0.661997 0.127 Uiso 0.446(9) 1 calc R U P B 2
C13B C 0.5664(9) 0.4538(9) 0.6313(9) 0.137(5) Uani 0.446(9) 1 d D U P B 2
H13D H 0.548824 0.475420 0.581326 0.206 Uiso 0.446(9) 1 calc R U P B 2
H13E H 0.536961 0.423317 0.640255 0.206 Uiso 0.446(9) 1 calc R U P B 2
H13F H 0.601807 0.427510 0.632761 0.206 Uiso 0.446(9) 1 calc R U P B 2
C14B C 0.5612(8) 0.4796(7) 0.7431(8) 0.109(4) Uani 0.446(9) 1 d D U P B 2
H14D H 0.594914 0.466095 0.788250 0.163 Uiso 0.446(9) 1 calc R U P B 2
H14E H 0.535284 0.440106 0.723283 0.163 Uiso 0.446(9) 1 calc R U P B 2
H14F H 0.538287 0.515683 0.756619 0.163 Uiso 0.446(9) 1 calc R U P B 2
C15A C 0.7548(13) 0.682(3) 0.8171(18) 0.151(6) Uani 0.168(10) 1 d D U P C 1
H15A H 0.741265 0.731035 0.809826 0.181 Uiso 0.168(10) 1 d R U P C 1
C16A C 0.760(2) 0.678(3) 0.896(2) 0.165(10) Uani 0.168(10) 1 d D U P C 1
H16A H 0.731010 0.708784 0.905614 0.247 Uiso 0.168(10) 1 calc R U P C 1
H16B H 0.800883 0.692547 0.928112 0.247 Uiso 0.168(10) 1 calc R U P C 1
H16C H 0.753348 0.631500 0.908777 0.247 Uiso 0.168(10) 1 calc R U P C 1
C17A C 0.8097(16) 0.701(3) 0.805(3) 0.163(8) Uani 0.168(10) 1 d D U P C 1
H17A H 0.815633 0.750569 0.811152 0.244 Uiso 0.168(10) 1 d R U P C 1
H17B H 0.807433 0.687729 0.753962 0.244 Uiso 0.168(10) 1 d R U P C 1
H17C H 0.843313 0.677639 0.842862 0.244 Uiso 0.168(10) 1 d R U P C 1
C15B C 0.7565(3) 0.6217(6) 0.8000(5) 0.131(3) Uani 0.832(10) 1 d D U P C 2
H15B H 0.748369 0.573162 0.783140 0.157 Uiso 0.832(10) 1 calc R U P C 2
C16B C 0.7635(5) 0.6216(8) 0.8798(6) 0.170(5) Uani 0.832(10) 1 d D U P C 2
H16D H 0.773793 0.667665 0.900539 0.254 Uiso 0.832(10) 1 calc R U P C 2
H16E H 0.795483 0.589929 0.907190 0.254 Uiso 0.832(10) 1 calc R U P C 2
H16F H 0.725882 0.607267 0.885595 0.254 Uiso 0.832(10) 1 calc R U P C 2
C17B C 0.8104(4) 0.6402(8) 0.7853(7) 0.187(5) Uani 0.832(10) 1 d D U P C 2
H17D H 0.800153 0.651667 0.731387 0.281 Uiso 0.832(10) 1 calc R U P C 2
H17E H 0.838403 0.601795 0.798096 0.281 Uiso 0.832(10) 1 calc R U P C 2
H17F H 0.829023 0.679799 0.816446 0.281 Uiso 0.832(10) 1 calc R U P C 2
C18 C 0.6358(4) 0.6443(4) 0.5361(4) 0.115(2) Uani 1 1 d . . . . .
H18 H 0.642086 0.679701 0.501071 0.138 Uiso 1 1 calc R U . . .
C19 C 0.6930(5) 0.6035(5) 0.5680(5) 0.192(5) Uani 1 1 d . . . . .
H19A H 0.725954 0.633881 0.595748 0.288 Uiso 1 1 calc R U . . .
H19B H 0.702005 0.581474 0.526335 0.288 Uiso 1 1 calc R U . . .
H19C H 0.687908 0.568543 0.602705 0.288 Uiso 1 1 calc R U . . .
C20 C 0.5795(5) 0.6014(4) 0.4906(4) 0.163(4) Uani 1 1 d . . . . .
H20A H 0.572133 0.566848 0.524040 0.244 Uiso 1 1 calc R U . . .
H20B H 0.586365 0.579019 0.447637 0.244 Uiso 1 1 calc R U . . .
H20C H 0.544603 0.631562 0.471568 0.244 Uiso 1 1 calc R U . . .
C21 C 0.7102(4) 0.8441(5) 0.5872(8) 0.197(4) Uani 1 1 d . U . . .
H21 H 0.695498 0.831143 0.532169 0.237 Uiso 1 1 calc R U . . .
C22 C 0.7689(4) 0.8099(6) 0.6183(7) 0.212(5) Uani 1 1 d . U . . .
H22A H 0.775888 0.795723 0.670770 0.317 Uiso 1 1 calc R U . . .
H22B H 0.800506 0.841484 0.617310 0.317 Uiso 1 1 calc R U . . .
H22C H 0.769263 0.769691 0.587357 0.317 Uiso 1 1 calc R U . . .
C23 C 0.7097(5) 0.9192(5) 0.5855(8) 0.225(5) Uani 1 1 d . U . . .
H23A H 0.671992 0.935269 0.548210 0.337 Uiso 1 1 calc R U . . .
H23B H 0.743305 0.935641 0.571352 0.337 Uiso 1 1 calc R U . . .
H23C H 0.713632 0.936793 0.635963 0.337 Uiso 1 1 calc R U . . .
C24A C 0.6910(4) 0.8931(6) 0.8381(9) 0.131(3) Uani 0.650(9) 1 d D U P D 1
H24A H 0.697947 0.922196 0.798161 0.157 Uiso 0.650(9) 1 calc R U P D 1
C25A C 0.7310(5) 0.8378(7) 0.8392(9) 0.166(5) Uani 0.650(9) 1 d D U P D 1
H25A H 0.728125 0.802858 0.875193 0.248 Uiso 0.650(9) 1 calc R U P D 1
H25B H 0.772152 0.854967 0.855018 0.248 Uiso 0.650(9) 1 calc R U P D 1
H25C H 0.719953 0.817902 0.788285 0.248 Uiso 0.650(9) 1 calc R U P D 1
C26A C 0.7030(6) 0.9430(8) 0.8985(9) 0.177(5) Uani 0.650(9) 1 d D U P D 1
H26A H 0.667275 0.971043 0.890422 0.266 Uiso 0.650(9) 1 calc R U P D 1
H26B H 0.736367 0.972206 0.898267 0.266 Uiso 0.650(9) 1 calc R U P D 1
H26C H 0.713542 0.919565 0.947502 0.266 Uiso 0.650(9) 1 calc R U P D 1
C24B C 0.6820(7) 0.9191(11) 0.8294(17) 0.131(4) Uani 0.350(9) 1 d D U P D 2
H24B H 0.705230 0.918808 0.793948 0.157 Uiso 0.350(9) 1 calc R U P D 2
C25B C 0.7142(12) 0.8726(13) 0.9056(17) 0.174(6) Uani 0.350(9) 1 d D U P D 2
H25D H 0.689504 0.873149 0.937945 0.261 Uiso 0.350(9) 1 calc R U P D 2
H25E H 0.753834 0.891466 0.933927 0.261 Uiso 0.350(9) 1 calc R U P D 2
H25F H 0.718517 0.825638 0.890539 0.261 Uiso 0.350(9) 1 calc R U P D 2
C26B C 0.6717(12) 0.9874(11) 0.8509(16) 0.169(7) Uani 0.350(9) 1 d D U P D 2
H26D H 0.676719 0.988270 0.904994 0.254 Uiso 0.350(9) 1 calc R U P D 2
H26E H 0.630929 1.001649 0.820715 0.254 Uiso 0.350(9) 1 calc R U P D 2
H26F H 0.700510 1.018699 0.841520 0.254 Uiso 0.350(9) 1 calc R U P D 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 O13 1.755(3) . ?
Ti1 O2 1.8131(12) . ?
Ti1 O1 1.859(2) . ?
Ti1 O3 1.986(3) . ?
Ti1 O7 2.014(3) 2_656 ?
Ti1 Ti3 3.0992(10) . ?
Ti2 O10 1.791(3) . ?
Ti2 O9 1.797(3) . ?
Ti2 O1 1.971(3) . ?
Ti2 O11 1.994(3) . ?
Ti2 O8 2.073(3) 2_656 ?
Ti2 O6 2.145(3) . ?
Ti2 Ti3 3.1237(10) . ?
Ti3 O4 1.784(3) . ?
Ti3 O12 1.787(3) . ?
Ti3 O1 1.997(2) . ?
Ti3 O11 2.008(3) . ?
Ti3 O3 2.022(3) . ?
Ti3 O5 2.162(3) . ?
O3 C1 1.443(5) . ?
O4 C4A 1.407(11) . ?
O4 C4B 1.410(9) . ?
O5 C7 1.253(4) . ?
O6 C7 1.260(4) . ?
O7 C9 1.252(4) . ?
O8 C9 1.237(4) . ?
O9 C12B 1.355(10) . ?
O9 C12A 1.410(9) . ?
O10 C15A 1.396(12) . ?
O10 C15B 1.398(7) . ?
O11 C18 1.443(6) . ?
O12 C21 1.369(8) . ?
O13 C24B 1.406(10) . ?
O13 C24A 1.407(8) . ?
C1 C2 1.442(9) . ?
C1 C3 1.480(8) . ?
C4A C5A 1.432(10) . ?
C4A C6A 1.439(10) . ?
C4B C5B 1.427(9) . ?
C4B C6B 1.444(9) . ?
C7 C8 1.528(5) . ?
C8 C9 1.527(5) . ?
C8 C10 1.531(6) . ?
C8 C11 1.536(6) . ?
C12A C13A 1.425(10) . ?
C12A C14A 1.430(10) . ?
C12B C13B 1.362(10) . ?
C12B C14B 1.372(10) . ?
C15A C16A 1.416(11) . ?
C15A C17A 1.418(11) . ?
C15B C16B 1.418(9) . ?
C15B C17B 1.420(9) . ?
C18 C19 1.481(9) . ?
C18 C20 1.531(10) . ?
C21 C23 1.443(12) . ?
C21 C22 1.447(12) . ?
C24A C25A 1.409(10) . ?
C24A C26A 1.418(10) . ?
C24B C26B 1.415(12) . ?
C24B C25B 1.61(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Ti1 O2 107.71(14) . . ?
O13 Ti1 O1 114.47(13) . . ?
O2 Ti1 O1 137.72(13) . . ?
O13 Ti1 O3 102.54(13) . . ?
O2 Ti1 O3 96.13(9) . . ?
O1 Ti1 O3 77.83(11) . . ?
O13 Ti1 O7 97.12(15) . 2_656 ?
O2 Ti1 O7 87.23(12) . 2_656 ?
O1 Ti1 O7 85.03(11) . 2_656 ?
O3 Ti1 O7 157.94(12) . 2_656 ?
O13 Ti1 Ti3 113.26(11) . . ?
O2 Ti1 Ti3 124.15(4) . . ?
O1 Ti1 Ti3 38.05(7) . . ?
O3 Ti1 Ti3 39.79(7) . . ?
O7 Ti1 Ti3 122.07(9) 2_656 . ?
O10 Ti2 O9 97.03(15) . . ?
O10 Ti2 O1 96.49(13) . . ?
O9 Ti2 O1 166.33(13) . . ?
O10 Ti2 O11 98.92(14) . . ?
O9 Ti2 O11 102.90(13) . . ?
O1 Ti2 O11 76.89(11) . . ?
O10 Ti2 O8 91.76(13) . 2_656 ?
O9 Ti2 O8 91.68(12) . 2_656 ?
O1 Ti2 O8 85.92(10) . 2_656 ?
O11 Ti2 O8 160.63(11) . 2_656 ?
O10 Ti2 O6 173.81(13) . . ?
O9 Ti2 O6 84.76(12) . . ?
O1 Ti2 O6 81.58(10) . . ?
O11 Ti2 O6 86.41(11) . . ?
O8 Ti2 O6 82.25(10) 2_656 . ?
O10 Ti2 Ti3 103.69(11) . . ?
O9 Ti2 Ti3 138.40(10) . . ?
O1 Ti2 Ti3 38.37(7) . . ?
O11 Ti2 Ti3 38.85(8) . . ?
O8 Ti2 Ti3 122.79(8) 2_656 . ?
O6 Ti2 Ti3 78.47(7) . . ?
O4 Ti3 O12 96.39(17) . . ?
O4 Ti3 O1 167.07(14) . . ?
O12 Ti3 O1 96.53(14) . . ?
O4 Ti3 O11 103.21(14) . . ?
O12 Ti3 O11 95.68(15) . . ?
O1 Ti3 O11 76.00(10) . . ?
O4 Ti3 O3 104.22(14) . . ?
O12 Ti3 O3 95.65(15) . . ?
O1 Ti3 O3 73.95(10) . . ?
O11 Ti3 O3 148.86(11) . . ?
O4 Ti3 O5 84.39(14) . . ?
O12 Ti3 O5 179.12(15) . . ?
O1 Ti3 O5 82.70(10) . . ?
O11 Ti3 O5 83.73(11) . . ?
O3 Ti3 O5 84.55(11) . . ?
O4 Ti3 Ti1 141.91(12) . . ?
O12 Ti3 Ti1 96.88(12) . . ?
O1 Ti3 Ti1 35.01(7) . . ?
O11 Ti3 Ti1 110.76(8) . . ?
O3 Ti3 Ti1 38.95(7) . . ?
O5 Ti3 Ti1 82.74(7) . . ?
O4 Ti3 Ti2 138.67(13) . . ?
O12 Ti3 Ti2 101.55(12) . . ?
O1 Ti3 Ti2 37.79(7) . . ?
O11 Ti3 Ti2 38.53(8) . . ?
O3 Ti3 Ti2 110.59(8) . . ?
O5 Ti3 Ti2 77.58(7) . . ?
Ti1 Ti3 Ti2 72.25(2) . . ?
Ti1 O1 Ti2 146.60(14) . . ?
Ti1 O1 Ti3 106.94(12) . . ?
Ti2 O1 Ti3 103.85(11) . . ?
Ti1 O2 Ti1 148.6(2) . 2_656 ?
C1 O3 Ti1 132.8(3) . . ?
C1 O3 Ti3 125.9(3) . . ?
Ti1 O3 Ti3 101.26(11) . . ?
C4A O4 Ti3 151.7(10) . . ?
C4B O4 Ti3 165.7(6) . . ?
C7 O5 Ti3 129.1(2) . . ?
C7 O6 Ti2 128.9(2) . . ?
C9 O7 Ti1 140.8(3) . 2_656 ?
C9 O8 Ti2 135.5(2) . 2_656 ?
C12B O9 Ti2 137.4(7) . . ?
C12A O9 Ti2 152.5(6) . . ?
C15A O10 Ti2 153.4(19) . . ?
C15B O10 Ti2 142.5(5) . . ?
C18 O11 Ti2 133.1(3) . . ?
C18 O11 Ti3 124.3(3) . . ?
Ti2 O11 Ti3 102.61(12) . . ?
C21 O12 Ti3 148.3(7) . . ?
C24B O13 Ti1 161.1(12) . . ?
C24A O13 Ti1 146.7(5) . . ?
C2 C1 O3 110.6(5) . . ?
C2 C1 C3 118.2(6) . . ?
O3 C1 C3 109.9(5) . . ?
O4 C4A C5A 115.0(16) . . ?
O4 C4A C6A 110.3(14) . . ?
C5A C4A C6A 120.5(12) . . ?
O4 C4B C5B 111.9(9) . . ?
O4 C4B C6B 108.8(9) . . ?
C5B C4B C6B 121.0(10) . . ?
O5 C7 O6 125.4(4) . . ?
O5 C7 C8 118.8(3) . . ?
O6 C7 C8 115.8(3) . . ?
C9 C8 C7 103.6(3) . . ?
C9 C8 C10 111.6(3) . . ?
C7 C8 C10 110.2(3) . . ?
C9 C8 C11 107.9(3) . . ?
C7 C8 C11 111.8(3) . . ?
C10 C8 C11 111.4(3) . . ?
O8 C9 O7 125.3(3) . . ?
O8 C9 C8 120.1(3) . . ?
O7 C9 C8 114.6(3) . . ?
O9 C12A C13A 111.7(9) . . ?
O9 C12A C14A 109.2(10) . . ?
C13A C12A C14A 97.5(9) . . ?
O9 C12B C13B 127.5(13) . . ?
O9 C12B C14B 126.7(12) . . ?
C13B C12B C14B 104.1(10) . . ?
O10 C15A C16A 125(3) . . ?
O10 C15A C17A 120(3) . . ?
C16A C15A C17A 113.8(13) . . ?
O10 C15B C16B 112.2(7) . . ?
O10 C15B C17B 113.6(7) . . ?
C16B C15B C17B 113.8(8) . . ?
O11 C18 C19 109.8(6) . . ?
O11 C18 C20 108.1(5) . . ?
C19 C18 C20 114.5(7) . . ?
O12 C21 C23 112.1(8) . . ?
O12 C21 C22 114.2(9) . . ?
C23 C21 C22 117.5(9) . . ?
O13 C24A C25A 115.7(8) . . ?
O13 C24A C26A 113.5(9) . . ?
C25A C24A C26A 123.2(12) . . ?
O13 C24B C26B 113.3(15) . . ?
O13 C24B C25B 96.1(17) . . ?
C26B C24B C25B 110(2) . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 1563189'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H132 O24 Ti6'
_chemical_formula_sum            'C84 H132 O24 Ti6'
_chemical_formula_weight         1813.29

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'
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                   15.6777(6)
_cell_length_b                   16.4880(6)
_cell_length_c                   18.4096(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.720(4)
_cell_angle_gamma                90
_cell_volume                     4623.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4788
_cell_measurement_theta_min      3.1540
_cell_measurement_theta_max      27.4900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_reflns_number            20893
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.810
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9058
_reflns_number_gt                6243
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_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)+(0.1252P)²+8.1717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_number_reflns         9058
_refine_ls_number_parameters     602
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.066
_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 0.45531(5) 0.63386(5) 0.50749(5) 0.0336(2) Uani 1 1 d . U . . .
Ti2 Ti 0.60931(5) 0.55933(5) 0.45041(5) 0.0336(2) Uani 1 1 d . U . . .
Ti3 Ti 0.56956(5) 0.51995(5) 0.62554(5) 0.0341(2) Uani 1 1 d . . . . .
O1 O 0.46812(19) 0.58219(19) 0.42037(16) 0.0337(7) Uani 1 1 d . . . . .
O2 O 0.4346(2) 0.54633(18) 0.56919(17) 0.0348(7) Uani 1 1 d . U . . .
O3 O 0.58471(18) 0.58397(17) 0.54578(18) 0.0319(6) Uani 1 1 d . U . . .
O4 O 0.5617(2) 0.6243(2) 0.68455(19) 0.0450(8) Uani 1 1 d . . . . .
O5 O 0.4744(2) 0.7036(2) 0.60197(19) 0.0455(8) Uani 1 1 d . . . . .
O6 O 0.5155(2) 0.73405(19) 0.4750(2) 0.0405(8) Uani 1 1 d . . . . .
O7 O 0.6305(2) 0.68123(19) 0.4417(2) 0.0441(8) Uani 1 1 d . . . . .
O8 O 0.5281(2) 0.4766(2) 0.71604(19) 0.0475(9) Uani 1 1 d . . . . .
O9 O 0.3969(2) 0.4296(2) 0.66238(18) 0.0414(8) Uani 1 1 d . . . . .
O10 O 0.3492(2) 0.6718(2) 0.4698(2) 0.0430(8) Uani 1 1 d . . . . .
O11 O 0.7208(2) 0.5325(2) 0.4748(2) 0.0482(9) Uani 1 1 d . U . . .
O12 O 0.6812(2) 0.5025(2) 0.6671(2) 0.0465(9) Uani 1 1 d . . . . .
C1 C 0.5098(3) 0.6828(3) 0.6685(3) 0.0385(11) Uani 1 1 d . . . . .
C2 C 0.4881(3) 0.7317(3) 0.7312(3) 0.0382(11) Uani 1 1 d . . . . .
C3A C 0.5476(6) 0.7082(5) 0.8086(4) 0.055(2) Uani 0.549(5) 1 d D U P A 1
H3A1 H 0.542701 0.650548 0.817076 0.066 Uiso 0.549(5) 1 calc R U P A 1
H3A2 H 0.608387 0.720298 0.809531 0.066 Uiso 0.549(5) 1 calc R U P A 1
C4A C 0.3945(6) 0.7096(6) 0.7309(5) 0.066(2) Uani 0.549(5) 1 d D U P A 1
H4A1 H 0.390647 0.651937 0.739855 0.079 Uiso 0.549(5) 1 calc R U P A 1
H4A2 H 0.356639 0.721798 0.682261 0.079 Uiso 0.549(5) 1 calc R U P A 1
C5A C 0.4971(6) 0.8206(5) 0.7189(4) 0.059(2) Uani 0.549(5) 1 d D U P A 1
H5A1 H 0.461152 0.835554 0.670304 0.070 Uiso 0.549(5) 1 calc R U P A 1
H5A2 H 0.557705 0.833127 0.719650 0.070 Uiso 0.549(5) 1 calc R U P A 1
C6A C 0.5196(8) 0.7554(6) 0.8694(6) 0.064(2) Uani 0.549(5) 1 d D U P A 1
H6A H 0.556457 0.741404 0.918664 0.076 Uiso 0.549(5) 1 calc R U P A 1
C7A C 0.4239(6) 0.7382(10) 0.8661(5) 0.071(2) Uani 0.549(5) 1 d D U P A 1
H7A1 H 0.417605 0.681478 0.877900 0.085 Uiso 0.549(5) 1 calc R U P A 1
H7A2 H 0.405778 0.770417 0.903908 0.085 Uiso 0.549(5) 1 calc R U P A 1
C8A C 0.3641(8) 0.7566(6) 0.7906(5) 0.073(2) Uani 0.549(5) 1 d D U P A 1
H8A H 0.302885 0.743910 0.790021 0.088 Uiso 0.549(5) 1 calc R U P A 1
C9A C 0.3758(8) 0.8464(6) 0.7791(8) 0.074(2) Uani 0.549(5) 1 d D U P A 1
H9A1 H 0.337449 0.862660 0.731834 0.089 Uiso 0.549(5) 1 calc R U P A 1
H9A2 H 0.358182 0.876274 0.818519 0.089 Uiso 0.549(5) 1 calc R U P A 1
C10A C 0.4688(7) 0.8688(8) 0.7789(5) 0.068(2) Uani 0.549(5) 1 d D U P A 1
H10A H 0.473602 0.927065 0.770268 0.082 Uiso 0.549(5) 1 calc R U P A 1
C11A C 0.5254(9) 0.8452(5) 0.8543(5) 0.064(2) Uani 0.549(5) 1 d D U P A 1
H11A H 0.506805 0.875538 0.893006 0.077 Uiso 0.549(5) 1 calc R U P A 1
H11B H 0.585924 0.859360 0.856395 0.077 Uiso 0.549(5) 1 calc R U P A 1
C3B C 0.5653(6) 0.7819(6) 0.7688(5) 0.051(2) Uani 0.451(5) 1 d D U P A 2
H3B1 H 0.581199 0.817677 0.732246 0.061 Uiso 0.451(5) 1 calc R U P A 2
H3B2 H 0.614934 0.746554 0.788253 0.061 Uiso 0.451(5) 1 calc R U P A 2
C4B C 0.4596(7) 0.6768(6) 0.7886(6) 0.067(2) Uani 0.451(5) 1 d D U P A 2
H4B1 H 0.407974 0.646124 0.764065 0.080 Uiso 0.451(5) 1 calc R U P A 2
H4B2 H 0.506184 0.638547 0.808951 0.080 Uiso 0.451(5) 1 calc R U P A 2
C5B C 0.4091(7) 0.7912(7) 0.7009(5) 0.065(2) Uani 0.451(5) 1 d D U P A 2
H5B1 H 0.423547 0.826794 0.663683 0.078 Uiso 0.451(5) 1 calc R U P A 2
H5B2 H 0.357611 0.759997 0.677011 0.078 Uiso 0.451(5) 1 calc R U P A 2
C6B C 0.5469(10) 0.8322(7) 0.8320(6) 0.061(2) Uani 0.451(5) 1 d D U P A 2
H6B H 0.598536 0.864039 0.856400 0.073 Uiso 0.451(5) 1 calc R U P A 2
C7B C 0.5183(11) 0.7772(8) 0.8872(6) 0.065(2) Uani 0.451(5) 1 d D U P A 2
H7B1 H 0.504322 0.809833 0.926690 0.078 Uiso 0.451(5) 1 calc R U P A 2
H7B2 H 0.566561 0.741562 0.909839 0.078 Uiso 0.451(5) 1 calc R U P A 2
C8B C 0.4393(7) 0.7265(11) 0.8512(8) 0.072(3) Uani 0.451(5) 1 d D U P A 2
H8B H 0.423225 0.690845 0.888388 0.086 Uiso 0.451(5) 1 calc R U P A 2
C9B C 0.3649(10) 0.7846(8) 0.8198(7) 0.072(3) Uani 0.451(5) 1 d D U P A 2
H9B1 H 0.351479 0.815928 0.860261 0.087 Uiso 0.451(5) 1 calc R U P A 2
H9B2 H 0.312813 0.753921 0.796234 0.087 Uiso 0.451(5) 1 calc R U P A 2
C10B C 0.3884(11) 0.8415(8) 0.7630(9) 0.071(2) Uani 0.451(5) 1 d D U P A 2
H10B H 0.340218 0.879356 0.743411 0.086 Uiso 0.451(5) 1 calc R U P A 2
C11B C 0.4689(8) 0.8861(9) 0.8035(7) 0.069(3) Uani 0.451(5) 1 d D U P A 2
H11C H 0.455693 0.914988 0.845394 0.082 Uiso 0.451(5) 1 calc R U P A 2
H11D H 0.484112 0.926075 0.769975 0.082 Uiso 0.451(5) 1 calc R U P A 2
C12 C 0.5861(3) 0.7403(3) 0.4558(3) 0.0404(11) Uani 1 1 d . . . . .
C13 C 0.6177(3) 0.8252(3) 0.4449(3) 0.0388(11) Uani 1 1 d . . . . .
C14 C 0.6126(5) 0.8792(3) 0.5111(4) 0.0614(16) Uani 1 1 d . . . . .
H14A H 0.650694 0.857973 0.556560 0.074 Uiso 1 1 calc R U . . .
H14B H 0.552952 0.879966 0.517586 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5577(5) 0.8607(4) 0.3747(4) 0.0641(17) Uani 1 1 d . . . . .
H15A H 0.497686 0.861418 0.380118 0.077 Uiso 1 1 calc R U . . .
H15B H 0.559861 0.827013 0.331946 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7123(4) 0.8256(4) 0.4364(5) 0.0672(18) Uani 1 1 d . . . . .
H16A H 0.716855 0.791558 0.394455 0.081 Uiso 1 1 calc R U . . .
H16B H 0.750931 0.803642 0.481155 0.081 Uiso 1 1 calc R U . . .
C17 C 0.6416(5) 0.9665(4) 0.4961(5) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.638497 1.000932 0.538772 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5829(5) 0.9998(4) 0.4284(5) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.600342 1.054883 0.420354 0.101 Uiso 1 1 calc R U . . .
H18B H 0.523145 1.001111 0.434569 0.101 Uiso 1 1 calc R U . . .
C19 C 0.5871(5) 0.9478(4) 0.3616(5) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.548129 0.970369 0.316518 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6796(7) 0.9443(5) 0.3515(5) 0.102(3) Uani 1 1 d . . . . .
H20A H 0.698353 0.997963 0.340340 0.122 Uiso 1 1 calc R U . . .
H20B H 0.681971 0.908797 0.309958 0.122 Uiso 1 1 calc R U . . .
C21 C 0.7405(5) 0.9122(4) 0.4233(5) 0.083(2) Uani 1 1 d . . . . .
H21 H 0.801022 0.911635 0.417525 0.099 Uiso 1 1 calc R U . . .
C22 C 0.7353(5) 0.9642(4) 0.4886(5) 0.084(2) Uani 1 1 d . . . . .
H22A H 0.755003 1.018723 0.481276 0.101 Uiso 1 1 calc R U . . .
H22B H 0.773061 0.942398 0.533895 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4594(4) 0.4363(3) 0.7171(3) 0.0426(12) Uani 1 1 d . . . . .
C24 C 0.4543(4) 0.3958(4) 0.7895(3) 0.0494(12) Uani 1 1 d . U . . .
C25 C 0.4733(7) 0.3095(5) 0.7829(5) 0.102(2) Uani 1 1 d . U . . .
H25A H 0.532448 0.303423 0.776157 0.122 Uiso 1 1 calc R U . . .
H25B H 0.432979 0.287301 0.739160 0.122 Uiso 1 1 calc R U . . .
C26 C 0.3645(5) 0.4082(6) 0.8050(4) 0.092(2) Uani 1 1 d . U . . .
H26A H 0.319738 0.387905 0.763185 0.111 Uiso 1 1 calc R U . . .
H26B H 0.354250 0.465698 0.810187 0.111 Uiso 1 1 calc R U . . .
C27 C 0.5197(6) 0.4314(6) 0.8571(4) 0.100(2) Uani 1 1 d . U . . .
H27A H 0.506841 0.488348 0.862095 0.120 Uiso 1 1 calc R U . . .
H27B H 0.578715 0.427095 0.849601 0.120 Uiso 1 1 calc R U . . .
C28 C 0.4639(8) 0.2585(6) 0.8578(5) 0.111(2) Uani 1 1 d . U . . .
H28 H 0.473747 0.200062 0.854493 0.133 Uiso 1 1 calc R U . . .
C29 C 0.3738(7) 0.2797(6) 0.8632(5) 0.104(2) Uani 1 1 d . U . . .
H29A H 0.333967 0.266007 0.815880 0.124 Uiso 1 1 calc R U . . .
H29B H 0.358877 0.245279 0.901047 0.124 Uiso 1 1 calc R U . . .
C30 C 0.3570(6) 0.3617(6) 0.8804(5) 0.095(2) Uani 1 1 d . U . . .
H30 H 0.299052 0.368344 0.890971 0.114 Uiso 1 1 calc R U . . .
C31 C 0.4253(7) 0.3974(6) 0.9369(5) 0.106(2) Uani 1 1 d . U . . .
H31A H 0.420556 0.376223 0.984955 0.128 Uiso 1 1 calc R U . . .
H31B H 0.414588 0.455330 0.937320 0.128 Uiso 1 1 calc R U . . .
C32 C 0.5146(6) 0.3853(6) 0.9305(5) 0.099(2) Uani 1 1 d . U . . .
H32 H 0.556634 0.407641 0.973970 0.119 Uiso 1 1 calc R U . . .
C33 C 0.5364(7) 0.3025(6) 0.9165(5) 0.110(3) Uani 1 1 d . U . . .
H33A H 0.547093 0.272469 0.963151 0.132 Uiso 1 1 calc R U . . .
H33B H 0.590337 0.302252 0.899437 0.132 Uiso 1 1 calc R U . . .
C34 C 0.2892(4) 0.7220(3) 0.4202(4) 0.0574(16) Uani 1 1 d . . . . .
H34 H 0.230172 0.698948 0.413400 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3130(5) 0.7229(6) 0.3460(4) 0.094(3) Uani 1 1 d . . . . .
H35A H 0.375562 0.727582 0.353702 0.142 Uiso 1 1 calc R U . . .
H35B H 0.285207 0.768283 0.317155 0.142 Uiso 1 1 calc R U . . .
H35C H 0.293557 0.673522 0.319689 0.142 Uiso 1 1 calc R U . . .
C36 C 0.2897(7) 0.8037(5) 0.4536(6) 0.119(4) Uani 1 1 d . . . . .
H36A H 0.280696 0.798992 0.503255 0.178 Uiso 1 1 calc R U . . .
H36B H 0.243479 0.835868 0.423539 0.178 Uiso 1 1 calc R U . . .
H36C H 0.345196 0.829381 0.455758 0.178 Uiso 1 1 calc R U . . .
C37 C 0.7950(6) 0.4871(7) 0.4723(7) 0.122(3) Uani 1 1 d . U . . .
H37 H 0.797557 0.448036 0.512875 0.147 Uiso 1 1 calc R U . . .
C38 C 0.7871(8) 0.4376(8) 0.4115(9) 0.178(5) Uani 1 1 d . U . . .
H38A H 0.730687 0.411513 0.400919 0.267 Uiso 1 1 calc R U . . .
H38B H 0.832439 0.397165 0.421805 0.267 Uiso 1 1 calc R U . . .
H38C H 0.792495 0.469195 0.369042 0.267 Uiso 1 1 calc R U . . .
C39 C 0.8739(6) 0.5333(9) 0.4989(8) 0.164(5) Uani 1 1 d . U . . .
H39A H 0.885920 0.537720 0.552344 0.246 Uiso 1 1 calc R U . . .
H39B H 0.866553 0.586486 0.477108 0.246 Uiso 1 1 calc R U . . .
H39C H 0.922062 0.506505 0.484972 0.246 Uiso 1 1 calc R U . . .
C40 C 0.7665(6) 0.5231(8) 0.7028(7) 0.136(4) Uani 1 1 d . . . . .
H40 H 0.800691 0.485098 0.680104 0.164 Uiso 1 1 calc R U . . .
C41 C 0.7938(8) 0.5980(9) 0.6807(8) 0.177(6) Uani 1 1 d . . . . .
H41A H 0.759988 0.611023 0.631435 0.265 Uiso 1 1 calc R U . . .
H41B H 0.854898 0.595108 0.680320 0.265 Uiso 1 1 calc R U . . .
H41C H 0.785406 0.639212 0.715129 0.265 Uiso 1 1 calc R U . . .
C42 C 0.7869(10) 0.4971(11) 0.7784(7) 0.215(8) Uani 1 1 d . . . . .
H42A H 0.755735 0.529968 0.806542 0.323 Uiso 1 1 calc R U . . .
H42B H 0.848934 0.502285 0.799067 0.323 Uiso 1 1 calc R U . . .
H42C H 0.769931 0.441396 0.780761 0.323 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 O10 1.759(3) . ?
Ti1 O1 1.868(3) . ?
Ti1 O2 1.912(3) . ?
Ti1 O5 2.047(4) . ?
Ti1 O6 2.060(3) . ?
Ti1 O3 2.147(3) . ?
Ti1 Ti3 3.1004(11) . ?
Ti1 Ti2 3.1060(11) . ?
Ti2 O11 1.755(3) . ?
Ti2 O2 1.876(3) 3_666 ?
Ti2 O3 1.928(3) . ?
Ti2 O7 2.050(3) . ?
Ti2 O9 2.064(3) 3_666 ?
Ti2 O1 2.183(3) . ?
Ti2 Ti3 3.1093(12) 3_666 ?
Ti3 O12 1.760(3) . ?
Ti3 O3 1.869(3) . ?
Ti3 O1 1.914(3) 3_666 ?
Ti3 O4 2.053(3) . ?
Ti3 O8 2.055(3) . ?
Ti3 O2 2.169(3) . ?
O4 C1 1.251(6) . ?
O5 C1 1.266(6) . ?
O6 C12 1.245(6) . ?
O7 C12 1.260(6) . ?
O8 C23 1.269(6) . ?
O9 C23 1.232(6) . ?
O10 C34 1.413(6) . ?
O11 C37 1.393(9) . ?
O12 C40 1.385(8) . ?
C1 C2 1.511(7) . ?
C2 C5A 1.494(10) . ?
C2 C3B 1.495(11) . ?
C2 C4A 1.511(10) . ?
C2 C4B 1.537(11) . ?
C2 C3A 1.556(9) . ?
C2 C5B 1.575(11) . ?
C3A C6A 1.511(9) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C8A 1.512(10) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C10A 1.509(10) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C11A 1.512(9) . ?
C6A C7A 1.514(9) . ?
C6A H6A 0.9800 . ?
C7A C8A 1.513(9) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.513(9) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.505(9) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.510(9) . ?
C10A H10A 0.9800 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C3B C6B 1.512(10) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C8B 1.509(10) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C10B 1.509(10) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B C11B 1.502(10) . ?
C6B C7B 1.507(10) . ?
C6B H6B 0.9800 . ?
C7B C8B 1.512(10) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.514(10) . ?
C8B H8B 0.9800 . ?
C9B C10B 1.514(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.497(10) . ?
C10B H10B 0.9800 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12 C13 1.514(7) . ?
C13 C15 1.523(8) . ?
C13 C14 1.526(8) . ?
C13 C16 1.528(7) . ?
C14 C17 1.554(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.546(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.531(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.469(11) . ?
C17 C22 1.508(10) . ?
C17 H17 0.9800 . ?
C18 C19 1.513(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.506(11) . ?
C19 H19 0.9800 . ?
C20 C21 1.530(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.495(11) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.510(7) . ?
C24 C25 1.464(10) . ?
C24 C26 1.516(9) . ?
C24 C27 1.530(10) . ?
C25 C28 1.651(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.613(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.568(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.481(13) . ?
C28 C33 1.550(14) . ?
C28 H28 0.9800 . ?
C29 C30 1.427(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.431(13) . ?
C30 H30 0.9800 . ?
C31 C32 1.446(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.445(13) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C36 1.480(10) . ?
C34 C35 1.500(10) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.367(15) . ?
C37 C39 1.437(14) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.398(15) . ?
C40 C42 1.419(16) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
O10 Ti1 O1 96.19(15) . . ?
O10 Ti1 O2 102.98(15) . . ?
O1 Ti1 O2 103.52(13) . . ?
O10 Ti1 O5 94.01(16) . . ?
O1 Ti1 O5 164.07(14) . . ?
O2 Ti1 O5 86.01(13) . . ?
O10 Ti1 O6 93.19(15) . . ?
O1 Ti1 O6 88.08(13) . . ?
O2 Ti1 O6 158.77(15) . . ?
O5 Ti1 O6 79.14(14) . . ?
O10 Ti1 O3 175.90(15) . . ?
O1 Ti1 O3 79.72(13) . . ?
O2 Ti1 O3 78.24(12) . . ?
O5 Ti1 O3 89.97(14) . . ?
O6 Ti1 O3 86.60(12) . . ?
O10 Ti1 Ti3 145.80(12) . . ?
O1 Ti1 Ti3 99.42(10) . . ?
O2 Ti1 Ti3 43.74(10) . . ?
O5 Ti1 Ti3 78.50(10) . . ?
O6 Ti1 Ti3 117.47(10) . . ?
O3 Ti1 Ti3 36.30(8) . . ?
O10 Ti1 Ti2 138.23(12) . . ?
O1 Ti1 Ti2 43.84(9) . . ?
O2 Ti1 Ti2 99.07(9) . . ?
O5 Ti1 Ti2 122.73(11) . . ?
O6 Ti1 Ti2 76.87(9) . . ?
O3 Ti1 Ti2 37.80(8) . . ?
Ti3 Ti1 Ti2 68.36(3) . . ?
O11 Ti2 O2 96.47(16) . 3_666 ?
O11 Ti2 O3 102.84(16) . . ?
O2 Ti2 O3 103.14(13) 3_666 . ?
O11 Ti2 O7 95.56(16) . . ?
O2 Ti2 O7 162.60(15) 3_666 . ?
O3 Ti2 O7 86.34(13) . . ?
O11 Ti2 O9 94.97(16) . 3_666 ?
O2 Ti2 O9 87.77(14) 3_666 3_666 ?
O3 Ti2 O9 157.76(14) . 3_666 ?
O7 Ti2 O9 78.69(14) . 3_666 ?
O11 Ti2 O1 175.32(15) . . ?
O2 Ti2 O1 78.94(13) 3_666 . ?
O3 Ti2 O1 77.56(12) . . ?
O7 Ti2 O1 89.12(13) . . ?
O9 Ti2 O1 85.79(12) 3_666 . ?
O11 Ti2 Ti1 145.09(13) . . ?
O2 Ti2 Ti1 98.82(10) 3_666 . ?
O3 Ti2 Ti1 43.04(9) . . ?
O7 Ti2 Ti1 78.02(10) . . ?
O9 Ti2 Ti1 116.76(10) 3_666 . ?
O1 Ti2 Ti1 36.36(8) . . ?
O11 Ti2 Ti3 138.28(13) . 3_666 ?
O2 Ti2 Ti3 43.34(10) 3_666 3_666 ?
O3 Ti2 Ti3 98.29(9) . 3_666 ?
O7 Ti2 Ti3 121.52(11) . 3_666 ?
O9 Ti2 Ti3 76.25(10) 3_666 3_666 ?
O1 Ti2 Ti3 37.50(9) . 3_666 ?
Ti1 Ti2 Ti3 68.16(3) . 3_666 ?
O12 Ti3 O3 97.75(15) . . ?
O12 Ti3 O1 102.67(16) . 3_666 ?
O3 Ti3 O1 103.50(13) . 3_666 ?
O12 Ti3 O4 94.91(16) . . ?
O3 Ti3 O4 88.72(14) . . ?
O1 Ti3 O4 156.86(14) 3_666 . ?
O12 Ti3 O8 93.70(16) . . ?
O3 Ti3 O8 163.17(14) . . ?
O1 Ti3 O8 85.86(14) 3_666 . ?
O4 Ti3 O8 78.01(15) . . ?
O12 Ti3 O2 176.35(15) . . ?
O3 Ti3 O2 78.60(12) . . ?
O1 Ti3 O2 78.53(12) 3_666 . ?
O4 Ti3 O2 84.87(13) . . ?
O8 Ti3 O2 89.82(14) . . ?
O12 Ti3 Ti1 138.87(12) . . ?
O3 Ti3 Ti1 42.86(9) . . ?
O1 Ti3 Ti1 99.03(10) 3_666 . ?
O4 Ti3 Ti1 76.48(10) . . ?
O8 Ti3 Ti1 122.53(11) . . ?
O2 Ti3 Ti1 37.55(8) . . ?
O12 Ti3 Ti2 145.58(13) . 3_666 ?
O3 Ti3 Ti2 98.82(10) . 3_666 ?
O1 Ti3 Ti2 43.99(9) 3_666 3_666 ?
O4 Ti3 Ti2 115.39(10) . 3_666 ?
O8 Ti3 Ti2 78.06(11) . 3_666 ?
O2 Ti3 Ti2 36.43(8) . 3_666 ?
Ti1 Ti3 Ti2 68.28(3) . 3_666 ?
Ti1 O1 Ti3 134.07(15) . 3_666 ?
Ti1 O1 Ti2 99.80(13) . . ?
Ti3 O1 Ti2 98.52(14) 3_666 . ?
Ti2 O2 Ti1 133.87(17) 3_666 . ?
Ti2 O2 Ti3 100.23(13) 3_666 . ?
Ti1 O2 Ti3 98.71(14) . . ?
Ti3 O3 Ti2 133.37(16) . . ?
Ti3 O3 Ti1 100.84(12) . . ?
Ti2 O3 Ti1 99.16(14) . . ?
C1 O4 Ti3 129.7(3) . . ?
C1 O5 Ti1 127.8(3) . . ?
C12 O6 Ti1 130.5(3) . . ?
C12 O7 Ti2 129.4(3) . . ?
C23 O8 Ti3 128.9(3) . . ?
C23 O9 Ti2 130.8(3) . 3_666 ?
C34 O10 Ti1 152.4(4) . . ?
C37 O11 Ti2 156.3(5) . . ?
C40 O12 Ti3 156.2(6) . . ?
O4 C1 O5 123.2(4) . . ?
O4 C1 C2 118.8(4) . . ?
O5 C1 C2 117.9(4) . . ?
C5A C2 C1 111.2(5) . . ?
C3B C2 C1 110.2(5) . . ?
C5A C2 C4A 111.2(6) . . ?
C1 C2 C4A 105.2(5) . . ?
C3B C2 C4B 110.1(6) . . ?
C1 C2 C4B 111.4(5) . . ?
C5A C2 C3A 108.9(5) . . ?
C1 C2 C3A 111.9(5) . . ?
C4A C2 C3A 108.3(5) . . ?
C3B C2 C5B 107.5(6) . . ?
C1 C2 C5B 111.3(5) . . ?
C4B C2 C5B 106.1(6) . . ?
C6A C3A C2 109.6(7) . . ?
C6A C3A H3A1 109.8 . . ?
C2 C3A H3A1 109.8 . . ?
C6A C3A H3A2 109.8 . . ?
C2 C3A H3A2 109.8 . . ?
H3A1 C3A H3A2 108.2 . . ?
C2 C4A C8A 110.3(8) . . ?
C2 C4A H4A1 109.6 . . ?
C8A C4A H4A1 109.6 . . ?
C2 C4A H4A2 109.6 . . ?
C8A C4A H4A2 109.6 . . ?
H4A1 C4A H4A2 108.1 . . ?
C2 C5A C10A 110.6(8) . . ?
C2 C5A H5A1 109.5 . . ?
C10A C5A H5A1 109.5 . . ?
C2 C5A H5A2 109.5 . . ?
C10A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 108.1 . . ?
C3A C6A C11A 109.1(7) . . ?
C3A C6A C7A 109.4(7) . . ?
C11A C6A C7A 106.1(11) . . ?
C3A C6A H6A 110.7 . . ?
C11A C6A H6A 110.7 . . ?
C7A C6A H6A 110.7 . . ?
C8A C7A C6A 113.0(11) . . ?
C8A C7A H7A1 109.0 . . ?
C6A C7A H7A1 109.0 . . ?
C8A C7A H7A2 109.0 . . ?
C6A C7A H7A2 109.0 . . ?
H7A1 C7A H7A2 107.8 . . ?
C4A C8A C7A 109.4(7) . . ?
C4A C8A C9A 109.3(7) . . ?
C7A C8A C9A 104.9(12) . . ?
C4A C8A H8A 111.0 . . ?
C7A C8A H8A 111.0 . . ?
C9A C8A H8A 111.0 . . ?
C10A C9A C8A 112.9(11) . . ?
C10A C9A H9A1 109.0 . . ?
C8A C9A H9A1 109.0 . . ?
C10A C9A H9A2 109.0 . . ?
C8A C9A H9A2 109.0 . . ?
H9A1 C9A H9A2 107.8 . . ?
C9A C10A C5A 109.0(7) . . ?
C9A C10A C11A 107.0(11) . . ?
C5A C10A C11A 109.1(7) . . ?
C9A C10A H10A 110.6 . . ?
C5A C10A H10A 110.6 . . ?
C11A C10A H10A 110.6 . . ?
C10A C11A C6A 111.9(10) . . ?
C10A C11A H11A 109.2 . . ?
C6A C11A H11A 109.2 . . ?
C10A C11A H11B 109.2 . . ?
C6A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
C2 C3B C6B 112.3(8) . . ?
C2 C3B H3B1 109.2 . . ?
C6B C3B H3B1 109.2 . . ?
C2 C3B H3B2 109.2 . . ?
C6B C3B H3B2 109.2 . . ?
H3B1 C3B H3B2 107.9 . . ?
C8B C4B C2 110.7(9) . . ?
C8B C4B H4B1 109.5 . . ?
C2 C4B H4B1 109.5 . . ?
C8B C4B H4B2 109.5 . . ?
C2 C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 108.1 . . ?
C10B C5B C2 111.6(9) . . ?
C10B C5B H5B1 109.3 . . ?
C2 C5B H5B1 109.3 . . ?
C10B C5B H5B2 109.3 . . ?
C2 C5B H5B2 109.3 . . ?
H5B1 C5B H5B2 108.0 . . ?
C11B C6B C7B 104.2(13) . . ?
C11B C6B C3B 110.1(8) . . ?
C7B C6B C3B 109.4(8) . . ?
C11B C6B H6B 111.0 . . ?
C7B C6B H6B 111.0 . . ?
C3B C6B H6B 111.0 . . ?
C6B C7B C8B 112.3(13) . . ?
C6B C7B H7B1 109.1 . . ?
C8B C7B H7B1 109.1 . . ?
C6B C7B H7B2 109.1 . . ?
C8B C7B H7B2 109.1 . . ?
H7B1 C7B H7B2 107.9 . . ?
C4B C8B C7B 109.6(8) . . ?
C4B C8B C9B 109.6(8) . . ?
C7B C8B C9B 107.2(14) . . ?
C4B C8B H8B 110.1 . . ?
C7B C8B H8B 110.1 . . ?
C9B C8B H8B 110.1 . . ?
C8B C9B C10B 111.3(13) . . ?
C8B C9B H9B1 109.4 . . ?
C10B C9B H9B1 109.4 . . ?
C8B C9B H9B2 109.4 . . ?
C10B C9B H9B2 109.4 . . ?
H9B1 C9B H9B2 108.0 . . ?
C11B C10B C5B 109.8(8) . . ?
C11B C10B C9B 106.0(14) . . ?
C5B C10B C9B 108.2(8) . . ?
C11B C10B H10B 110.9 . . ?
C5B C10B H10B 110.9 . . ?
C9B C10B H10B 110.9 . . ?
C10B C11B C6B 113.8(13) . . ?
C10B C11B H11C 108.8 . . ?
C6B C11B H11C 108.8 . . ?
C10B C11B H11D 108.8 . . ?
C6B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
O6 C12 O7 124.5(4) . . ?
O6 C12 C13 117.1(4) . . ?
O7 C12 C13 118.3(4) . . ?
C12 C13 C15 108.1(4) . . ?
C12 C13 C14 110.7(4) . . ?
C15 C13 C14 108.4(5) . . ?
C12 C13 C16 111.9(4) . . ?
C15 C13 C16 109.2(5) . . ?
C14 C13 C16 108.4(5) . . ?
C13 C14 C17 108.9(5) . . ?
C13 C14 H14A 109.9 . . ?
C17 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C17 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C13 C15 C19 110.0(5) . . ?
C13 C15 H15A 109.7 . . ?
C19 C15 H15A 109.7 . . ?
C13 C15 H15B 109.7 . . ?
C19 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C13 C16 C21 110.1(5) . . ?
C13 C16 H16A 109.6 . . ?
C21 C16 H16A 109.6 . . ?
C13 C16 H16B 109.6 . . ?
C21 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C22 111.1(7) . . ?
C18 C17 C14 110.3(6) . . ?
C22 C17 C14 109.1(6) . . ?
C18 C17 H17 108.8 . . ?
C22 C17 H17 108.8 . . ?
C14 C17 H17 108.8 . . ?
C17 C18 C19 109.8(6) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 110.6(7) . . ?
C20 C19 C15 108.3(6) . . ?
C18 C19 C15 109.1(6) . . ?
C20 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C15 C19 H19 109.6 . . ?
C19 C20 C21 109.1(6) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 110.8(6) . . ?
C22 C21 C16 109.7(6) . . ?
C20 C21 C16 108.3(7) . . ?
C22 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C16 C21 H21 109.4 . . ?
C21 C22 C17 109.1(6) . . ?
C21 C22 H22A 109.9 . . ?
C17 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C17 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O9 C23 O8 123.2(5) . . ?
O9 C23 C24 118.9(5) . . ?
O8 C23 C24 117.9(5) . . ?
C25 C24 C23 107.6(5) . . ?
C25 C24 C26 111.3(7) . . ?
C23 C24 C26 110.6(5) . . ?
C25 C24 C27 109.3(7) . . ?
C23 C24 C27 112.5(5) . . ?
C26 C24 C27 105.6(6) . . ?
C24 C25 C28 111.4(6) . . ?
C24 C25 H25A 109.3 . . ?
C28 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C28 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C24 C26 C30 111.0(6) . . ?
C24 C26 H26A 109.4 . . ?
C30 C26 H26A 109.4 . . ?
C24 C26 H26B 109.4 . . ?
C30 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C24 C27 C32 110.7(6) . . ?
C24 C27 H27A 109.5 . . ?
C32 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C32 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C33 113.3(8) . . ?
C29 C28 C25 102.2(8) . . ?
C33 C28 C25 98.5(8) . . ?
C29 C28 H28 113.8 . . ?
C33 C28 H28 113.8 . . ?
C25 C28 H28 113.8 . . ?
C30 C29 C28 117.9(8) . . ?
C30 C29 H29A 107.8 . . ?
C28 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C28 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 113.9(9) . . ?
C29 C30 C26 101.8(7) . . ?
C31 C30 C26 103.7(7) . . ?
C29 C30 H30 112.2 . . ?
C31 C30 H30 112.2 . . ?
C26 C30 H30 112.2 . . ?
C30 C31 C32 117.1(8) . . ?
C30 C31 H31A 108.0 . . ?
C32 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 114.8(9) . . ?
C33 C32 C27 104.0(8) . . ?
C31 C32 C27 104.6(8) . . ?
C33 C32 H32 111.0 . . ?
C31 C32 H32 111.0 . . ?
C27 C32 H32 111.0 . . ?
C32 C33 C28 113.6(8) . . ?
C32 C33 H33A 108.8 . . ?
C28 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C28 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O10 C34 C36 109.1(6) . . ?
O10 C34 C35 108.8(5) . . ?
C36 C34 C35 113.0(7) . . ?
O10 C34 H34 108.6 . . ?
C36 C34 H34 108.6 . . ?
C35 C34 H34 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O11 115.8(9) . . ?
C38 C37 C39 119.9(10) . . ?
O11 C37 C39 111.2(9) . . ?
C38 C37 H37 102.2 . . ?
O11 C37 H37 102.2 . . ?
C39 C37 H37 102.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O12 C40 C41 114.0(10) . . ?
O12 C40 C42 111.0(10) . . ?
C41 C40 C42 122.6(12) . . ?
O12 C40 H40 101.8 . . ?
C41 C40 H40 101.8 . . ?
C42 C40 H40 101.8 . . ?
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 . . ?

_refine_diff_density_max         1.414
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.095

