# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_PTC-95
_database_code_depnum_ccdc_archive 'CCDC 1587454'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H127 F9 O52 Ti13'
_chemical_formula_weight         3014.76

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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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                   15.582(3)
_cell_length_b                   19.365(2)
_cell_length_c                   22.631(4)
_cell_angle_alpha                91.544(7)
_cell_angle_beta                 92.106(15)
_cell_angle_gamma                93.021(13)
_cell_volume                     6812(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18897
_cell_measurement_theta_min      2.9747
_cell_measurement_theta_max      27.5826

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             3080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  mecury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79276
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.873
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             30974
_reflns_number_gt                16104
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1194P)²] 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         30974
_refine_ls_number_parameters     1602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2754
_refine_ls_wR_factor_gt          0.2263
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Ti01 Ti 0.28897(7) 0.79420(5) 0.31456(4) 0.0438(2) Uani 1 1 d . . . . .
Ti02 Ti 0.29782(7) 0.69245(5) 0.17825(4) 0.0443(2) Uani 1 1 d . . . . .
Ti03 Ti 0.43540(6) 0.79929(6) 0.22248(5) 0.0461(3) Uani 1 1 d . . . . .
Ti04 Ti 0.11225(7) 0.73564(6) 0.32453(5) 0.0495(3) Uani 1 1 d . . . . .
Ti05 Ti 0.46023(7) 0.65760(6) 0.10363(5) 0.0497(3) Uani 1 1 d . . . . .
Ti06 Ti 0.14014(7) 0.60661(6) 0.20918(5) 0.0517(3) Uani 1 1 d . . . . .
Ti07 Ti 0.29201(8) 0.54487(6) 0.27895(5) 0.0536(3) Uani 1 1 d . . . . .
Ti08 Ti 0.38726(7) 0.93732(6) 0.33466(5) 0.0514(3) Uani 1 1 d . . . . .
Ti09 Ti 0.30686(8) 0.66468(6) 0.40602(5) 0.0522(3) Uani 1 1 d . . . . .
Ti0A Ti 0.13868(7) 0.75125(6) 0.10266(5) 0.0551(3) Uani 1 1 d . . . . .
Ti0B Ti 0.09168(7) 0.85738(6) 0.23110(5) 0.0534(3) Uani 1 1 d . . . . .
Ti0C Ti 0.20047(9) 0.90432(7) 0.53307(6) 0.0639(3) Uani 1 1 d . . . . .
Ti0D Ti 0.35446(10) 0.39636(7) 0.22833(6) 0.0727(4) Uani 1 1 d . . . . .
O00E O 0.3147(2) 0.7534(2) 0.24008(16) 0.0460(9) Uani 1 1 d . . . . .
O00F O 0.4194(2) 0.7192(2) 0.16751(17) 0.0467(9) Uani 1 1 d . . . . .
O00G O 0.3192(3) 0.8621(2) 0.37681(17) 0.0514(10) Uani 1 1 d . . . . .
O00H O 0.1809(2) 0.8120(2) 0.28775(17) 0.0461(9) Uani 1 1 d . . . . .
O00I O 0.2314(2) 0.7242(2) 0.35900(17) 0.0490(9) Uani 1 1 d . . . . .
O00J O 0.3759(2) 0.8568(2) 0.15777(18) 0.0490(9) Uani 1 1 d . . . . .
O00K O 0.2692(2) 0.7828(2) 0.12791(17) 0.0481(9) Uani 1 1 d . . . . .
O00L O 0.1770(2) 0.67981(19) 0.15637(17) 0.0467(9) Uani 1 1 d . . . . .
O00M O 0.3218(3) 0.6565(2) 0.09307(16) 0.0502(10) Uani 1 1 d . . . . .
O00N O 0.3888(3) 0.7259(2) 0.34872(17) 0.0520(10) Uani 1 1 d . . . . .
O00O O 0.2742(2) 0.61733(19) 0.22434(17) 0.0473(9) Uani 1 1 d . . . . .
O00P O 0.3949(3) 0.8547(2) 0.28490(17) 0.0504(10) Uani 1 1 d . . . . .
O00Q O 0.1048(2) 0.8052(2) 0.16682(18) 0.0539(10) Uani 1 1 d . . . . .
O00R O 0.4907(3) 0.7374(2) 0.28289(18) 0.0538(10) Uani 1 1 d . . . . .
O00S O 0.2986(3) 0.5918(2) 0.34478(17) 0.0578(11) Uani 1 1 d . . . . .
O00T O 0.5719(3) 0.6454(2) 0.13474(19) 0.0565(11) Uani 1 1 d . . . . .
O00U O 0.1899(3) 0.5343(2) 0.14391(18) 0.0566(11) Uani 1 1 d . . . . .
O00V O 0.1140(3) 0.6672(2) 0.27006(17) 0.0521(10) Uani 1 1 d . . . . .
O00W O 0.1649(3) 0.5338(2) 0.26814(19) 0.0553(10) Uani 1 1 d . . . . .
O00X O 0.4414(3) 0.5868(2) 0.04440(19) 0.0614(12) Uani 1 1 d . . . . .
O00Y O 0.0246(2) 0.7880(2) 0.27918(19) 0.0539(10) Uani 1 1 d . . . . .
O00Z O 0.0440(3) 0.6894(2) 0.37860(19) 0.0584(11) Uani 1 1 d . . . . .
O010 O 0.4238(3) 0.5841(2) 0.16536(18) 0.0562(11) Uani 1 1 d . . . . .
O011 O 0.1846(3) 0.9277(2) 0.2077(2) 0.0595(11) Uani 1 1 d . . . . .
O012 O 0.3314(3) 1.0046(2) 0.3926(2) 0.0623(12) Uani 1 1 d . . . . .
O013 O 0.2828(3) 0.4764(2) 0.19932(18) 0.0590(11) Uani 1 1 d . . . . .
O014 O 0.2692(3) 0.9407(2) 0.2889(2) 0.0577(11) Uani 1 1 d . . . . .
O015 O 0.1071(3) 0.8186(2) 0.39258(18) 0.0546(11) Uani 1 1 d . . . . .
O016 O 0.4212(3) 1.0034(2) 0.2794(2) 0.0577(11) Uani 1 1 d . . . . .
O017 O 0.2448(3) 0.8141(2) 0.49964(19) 0.0603(11) Uani 1 1 d . . . . .
O018 O 0.3387(3) 0.7423(2) 0.46532(19) 0.0626(12) Uani 1 1 d . . . . .
O019 O 0.5348(3) 0.8392(2) 0.2062(2) 0.0606(11) Uani 1 1 d . . . . .
O01A O 0.0990(3) 0.8721(2) 0.4799(2) 0.0646(12) Uani 1 1 d . . . . .
O01B O 0.4142(3) 0.6295(2) 0.43156(18) 0.0619(12) Uani 1 1 d . . . . .
O01C O 0.0842(3) 0.9238(2) 0.3124(2) 0.0631(12) Uani 1 1 d . . . . .
O01D O 0.1546(3) 0.8248(2) 0.0498(2) 0.0639(12) Uani 1 1 d . . . . .
F01E F 0.2150(3) 0.4386(3) -0.06151(19) 0.0957(15) Uani 1 1 d . . . . .
O01F O 0.2086(3) 0.6879(2) 0.03944(18) 0.0578(11) Uani 1 1 d . . . . .
O01G O 0.4855(3) 0.9363(2) 0.3751(2) 0.0619(12) Uani 1 1 d . . . . .
O01H O 0.4834(3) 0.7251(2) 0.05429(19) 0.0613(12) Uani 1 1 d . . . . .
O01I O 0.0381(3) 0.5798(2) 0.1792(2) 0.0630(12) Uani 1 1 d . . . . .
O01J O 0.2568(3) 0.9399(2) 0.4539(2) 0.0702(14) Uani 1 1 d . . . . .
O01K O 0.2382(3) 0.6243(2) 0.45558(19) 0.0684(13) Uani 1 1 d . . . . .
O01L O 0.3115(3) 0.9172(3) 0.5688(2) 0.0780(15) Uani 1 1 d . . . . .
F01M F 0.2542(3) 0.5978(3) -0.16518(19) 0.1066(17) Uani 1 1 d . . . . .
O01N O 0.1755(3) 0.9978(2) 0.5398(2) 0.0707(13) Uani 1 1 d . . . . .
O01O O 0.0056(3) 0.9072(2) 0.2027(2) 0.0677(13) Uani 1 1 d . . . . .
O01P O 0.4194(3) 0.5511(2) 0.2592(2) 0.0657(12) Uani 1 1 d . . . . .
O01Q O 0.0392(3) 0.7202(3) 0.0708(2) 0.0716(13) Uani 1 1 d . . . . .
O01R O 0.3174(3) 0.4502(2) 0.3019(2) 0.0692(13) Uani 1 1 d . . . . .
O01S O 0.1510(3) 0.8734(3) 0.5978(2) 0.0798(15) Uani 1 1 d . . . . .
F01T F 0.2837(4) 1.1229(3) 0.0825(2) 0.1179(19) Uani 1 1 d . . . . .
O01U O 0.3864(4) 0.3968(3) 0.1487(2) 0.0860(17) Uani 1 1 d . . . . .
F01V F 0.5817(3) 0.7543(3) 0.6146(3) 0.1161(19) Uani 1 1 d . . . . .
F01W F 0.3962(4) 1.0272(3) -0.0020(3) 0.124(2) Uani 1 1 d . . . . .
F01X F 0.7547(3) 0.6616(3) 0.3839(3) 0.121(2) Uani 1 1 d . . . . .
F01Y F -0.0652(4) 0.7121(3) 0.6053(2) 0.140(2) Uani 1 1 d . . . . .
C01Z C 0.3130(4) 0.8394(3) 0.1241(3) 0.0465(13) Uani 1 1 d . . . . .
F020 F 0.7228(4) 0.5153(3) 0.3194(3) 0.127(2) Uani 1 1 d . . . . .
C021 C 0.2771(4) 0.6592(3) 0.0432(2) 0.0488(14) Uani 1 1 d . . . . .
C022 C 0.4646(4) 0.7151(3) 0.3317(3) 0.0489(14) Uani 1 1 d . . . . .
C023 C 0.2810(4) 0.9985(4) 0.4361(3) 0.0586(17) Uani 1 1 d . . . . .
O024 O 0.4580(4) 0.3748(3) 0.2540(2) 0.0959(19) Uani 1 1 d . . . . .
C025 C 0.2506(4) 0.9576(3) 0.2369(3) 0.0511(15) Uani 1 1 d . . . . .
C026 C 0.2914(4) 0.8847(3) 0.0746(3) 0.0559(15) Uani 1 1 d . . . . .
C027 C 0.2491(4) 1.0607(4) 0.4646(3) 0.0642(18) Uani 1 1 d . . . . .
C028 C 0.0152(4) 0.6989(4) 0.4342(3) 0.0624(18) Uani 1 1 d . . . . .
O029 O 0.2836(4) 0.3241(3) 0.2307(3) 0.107(2) Uani 1 1 d . . . . .
C02A C 0.6060(4) 0.6122(4) 0.1797(3) 0.0595(17) Uani 1 1 d . . . . .
F02B F 0.2599(5) 1.2472(3) 0.4466(3) 0.154(3) Uani 1 1 d . . . . .
C02C C 0.2458(4) 0.4902(3) 0.1489(3) 0.0551(16) Uani 1 1 d . . . . .
C02D C 0.2153(5) 0.8739(4) 0.0390(3) 0.0676(19) Uani 1 1 d . . . . .
C02E C 0.3912(4) 0.5886(3) -0.0058(3) 0.0557(15) Uani 1 1 d . . . . .
C02F C 0.3849(5) 1.0314(3) 0.2322(3) 0.0592(17) Uani 1 1 d . . . . .
C02G C 0.3030(4) 1.0110(3) 0.2084(3) 0.0566(16) Uani 1 1 d . . . . .
C02H C 0.0845(4) 0.8194(4) 0.4450(3) 0.0563(16) Uani 1 1 d . . . . .
C02I C 0.5552(4) 0.5767(3) 0.2202(3) 0.0578(16) Uani 1 1 d . . . . .
C02J C 0.0359(4) 0.7587(3) 0.4691(3) 0.0585(16) Uani 1 1 d . . . . .
C02K C 0.2587(5) 0.4295(4) -0.0082(3) 0.0677(19) Uani 1 1 d . . . . .
C02L C 0.4609(4) 0.5715(3) 0.2136(3) 0.0555(15) Uani 1 1 d . . . . .
C02M C 0.2305(4) 0.4622(3) 0.0407(3) 0.0585(16) Uani 1 1 d . . . . .
H02A H 0.1839 0.4902 0.0380 0.070 Uiso 1 1 calc R U . . .
C02N C 0.3143(4) 0.6240(3) -0.0082(3) 0.0578(16) Uani 1 1 d . . . . .
C02O C 0.5225(4) 0.6789(3) 0.3692(3) 0.0569(16) Uani 1 1 d . . . . .
C02P C 0.1986(5) 1.0572(4) 0.5140(3) 0.0642(18) Uani 1 1 d . . . . .
C02Q C 0.2661(5) 0.6268(4) -0.0633(3) 0.072(2) Uani 1 1 d . . . . .
H02B H 0.2155 0.6501 -0.0661 0.087 Uiso 1 1 calc R U . . .
C02R C 0.3837(5) 0.8127(4) 0.5482(3) 0.0604(17) Uani 1 1 d . . . . .
C02S C 0.3178(5) 0.7888(3) 0.5017(3) 0.0597(17) Uani 1 1 d . . . . .
C02T C 0.3436(5) 0.4092(4) 0.0976(3) 0.0681(19) Uani 1 1 d . . . . .
C02U C 0.4958(5) 0.6393(4) 0.4178(3) 0.068(2) Uani 1 1 d . . . . .
C02V C 0.2730(4) 0.4528(3) 0.0952(3) 0.0544(15) Uani 1 1 d . . . . .
C02W C 0.4173(5) 0.5532(4) -0.0561(3) 0.0668(19) Uani 1 1 d . . . . .
H02C H 0.4658 0.5272 -0.0539 0.080 Uiso 1 1 calc R U . . .
C02X C 0.3706(5) 0.5566(4) -0.1097(3) 0.069(2) Uani 1 1 d . . . . .
H02D H 0.3886 0.5342 -0.1436 0.083 Uiso 1 1 calc R U . . .
C02Y C 0.2691(5) 1.0416(4) 0.1583(3) 0.0699(19) Uani 1 1 d . . . . .
H02E H 0.2142 1.0282 0.1434 0.084 Uiso 1 1 calc R U . . .
C02Z C 0.3750(5) 0.8751(4) 0.5803(3) 0.0678(19) Uani 1 1 d . . . . .
C030 C 0.2976(5) 0.5938(5) -0.1118(3) 0.077(2) Uani 1 1 d . . . . .
C031 C 0.4333(5) 1.0823(4) 0.2027(3) 0.074(2) Uani 1 1 d . . . . .
H03A H 0.4887 1.0957 0.2167 0.089 Uiso 1 1 calc R U . . .
C032 C 0.5967(5) 0.5437(4) 0.2674(3) 0.071(2) Uani 1 1 d . . . . .
H03B H 0.5645 0.5192 0.2945 0.085 Uiso 1 1 calc R U . . .
C033 C 0.3689(5) 0.3796(4) 0.0453(3) 0.071(2) Uani 1 1 d . . . . .
H03C H 0.4170 0.3531 0.0459 0.085 Uiso 1 1 calc R U . . .
C034 C 0.3261(5) 0.3880(4) -0.0069(4) 0.076(2) Uani 1 1 d . . . . .
H03D H 0.3427 0.3657 -0.0412 0.091 Uiso 1 1 calc R U . . .
C035 C 0.3534(5) 0.9372(4) 0.0607(3) 0.0689(19) Uani 1 1 d . . . . .
H03E H 0.4039 0.9448 0.0837 0.083 Uiso 1 1 calc R U . . .
C036 C 0.2685(5) 1.1260(4) 0.4409(4) 0.082(2) Uani 1 1 d . . . . .
H03F H 0.3007 1.1296 0.4072 0.098 Uiso 1 1 calc R U . . .
C037 C 0.4543(5) 0.7719(4) 0.5599(3) 0.0697(19) Uani 1 1 d . . . . .
H03G H 0.4602 0.7307 0.5387 0.084 Uiso 1 1 calc R U . . .
C038 C 0.3181(6) 1.0917(4) 0.1312(4) 0.083(2) Uani 1 1 d . . . . .
C039 C 0.4373(5) 0.8950(4) 0.6232(3) 0.072(2) Uani 1 1 d . . . . .
H03H H 0.4323 0.9363 0.6445 0.087 Uiso 1 1 calc R U . . .
C03A C 0.6107(5) 0.6842(4) 0.3579(3) 0.072(2) Uani 1 1 d . . . . .
H03I H 0.6303 0.7084 0.3257 0.087 Uiso 1 1 calc R U . . .
C03B C 0.0087(5) 0.7614(4) 0.5268(3) 0.083(2) Uani 1 1 d . . . . .
H03J H 0.0241 0.7996 0.5515 0.099 Uiso 1 1 calc R U . . .
C03C C 0.2044(6) 0.9199(5) -0.0079(4) 0.098(3) Uani 1 1 d . . . . .
H03K H 0.1539 0.9155 -0.0312 0.118 Uiso 1 1 calc R U . . .
C03D C -0.0355(5) 0.6442(4) 0.4571(4) 0.079(2) Uani 1 1 d . . . . .
H03L H -0.0503 0.6049 0.4336 0.094 Uiso 1 1 calc R U . . .
C03E C 0.6960(5) 0.6148(5) 0.1886(4) 0.081(2) Uani 1 1 d . . . . .
H03M H 0.7306 0.6387 0.1626 0.097 Uiso 1 1 calc R U . . .
C03F C 0.7330(6) 0.5824(5) 0.2354(4) 0.090(3) Uani 1 1 d . . . . .
H03N H 0.7925 0.5845 0.2410 0.108 Uiso 1 1 calc R U . . .
C03G C 0.3989(6) 1.1128(4) 0.1532(4) 0.092(3) Uani 1 1 d . . . . .
H03O H 0.4305 1.1475 0.1348 0.110 Uiso 1 1 calc R U . . .
C03H C 0.2393(7) 1.1845(4) 0.4679(5) 0.098(3) Uani 1 1 d . . . . .
C03I C 0.1699(5) 1.1167(4) 0.5396(4) 0.086(2) Uani 1 1 d . . . . .
H03P H 0.1362 1.1141 0.5726 0.103 Uiso 1 1 calc R U . . .
C03J C 0.5066(5) 0.8557(4) 0.6357(4) 0.080(2) Uani 1 1 d . . . . .
H03Q H 0.5476 0.8698 0.6650 0.096 Uiso 1 1 calc R U . . .
C03K C 0.5137(6) 0.7941(4) 0.6029(4) 0.080(2) Uani 1 1 d . . . . .
C03L C 0.6842(6) 0.5481(5) 0.2729(4) 0.088(3) Uani 1 1 d . . . . .
C03M C -0.0658(5) 0.7682(6) 0.2715(4) 0.099(3) Uani 1 1 d . . . . .
C03N C 0.5572(6) 0.6068(5) 0.4527(3) 0.086(3) Uani 1 1 d . . . . .
H03R H 0.5393 0.5800 0.4839 0.104 Uiso 1 1 calc R U . . .
C03O C 0.1913(6) 1.1809(5) 0.5160(5) 0.103(3) Uani 1 1 d . . . . .
H03S H 0.1725 1.2210 0.5336 0.124 Uiso 1 1 calc R U . . .
C03P C 0.6684(5) 0.6525(5) 0.3958(4) 0.088(3) Uani 1 1 d . . . . .
C03Q C -0.0391(6) 0.7093(5) 0.5465(4) 0.095(3) Uani 1 1 d . . . . .
C03R C -0.0283(6) 0.5523(5) 0.1389(4) 0.091(3) Uani 1 1 d . . . . .
H03T H -0.0679 0.5892 0.1322 0.109 Uiso 1 1 calc R U . . .
C03S C 0.2639(8) 0.9698(5) -0.0202(5) 0.111(3) Uani 1 1 d . . . . .
H03U H 0.2538 0.9991 -0.0514 0.133 Uiso 1 1 calc R U . . .
C03T C 0.3371(7) 0.9772(5) 0.0120(4) 0.092(3) Uani 1 1 d . . . . .
C03U C 0.4268(7) 0.4536(5) 0.3818(4) 0.108(3) Uani 1 1 d . . . . .
H03V H 0.4560 0.4732 0.3491 0.162 Uiso 1 1 calc R U . . .
H03W H 0.4201 0.4890 0.4115 0.162 Uiso 1 1 calc R U . . .
H03X H 0.4599 0.4178 0.3982 0.162 Uiso 1 1 calc R U . . .
C03V C 0.5016(7) 0.7917(4) 0.0311(4) 0.097(3) Uani 1 1 d . . . . .
H03Y H 0.4872 0.8271 0.0603 0.116 Uiso 1 1 calc R U . . .
C03W C 0.0892(6) 0.4222(4) 0.2750(5) 0.114(4) Uani 1 1 d . . . . .
H03Z H 0.1297 0.4147 0.2449 0.171 Uiso 1 1 calc R U . . .
H04A H 0.0962 0.3891 0.3054 0.171 Uiso 1 1 calc R U . . .
H04B H 0.0318 0.4169 0.2580 0.171 Uiso 1 1 calc R U . . .
C03X C 0.0452(6) 0.9888(5) 0.3237(4) 0.095(3) Uani 1 1 d . . . . .
H04C H -0.0121 0.9836 0.3041 0.114 Uiso 1 1 calc R U . . .
C03Y C -0.0635(6) 0.6489(5) 0.5144(4) 0.095(3) Uani 1 1 d . . . . .
H04D H -0.0968 0.6134 0.5305 0.114 Uiso 1 1 calc R U . . .
C03Z C 0.0285(7) 0.9984(5) 0.3908(4) 0.112(3) Uani 1 1 d . . . . .
H04E H 0.0026 1.0417 0.3976 0.169 Uiso 1 1 calc R U . . .
H04F H -0.0094 0.9612 0.4030 0.169 Uiso 1 1 calc R U . . .
H04G H 0.0821 0.9982 0.4131 0.169 Uiso 1 1 calc R U . . .
C040 C 0.6428(7) 0.6136(6) 0.4416(4) 0.115(4) Uani 1 1 d . . . . .
H04H H 0.6830 0.5920 0.4651 0.137 Uiso 1 1 calc R U . . .
C041 C 0.1042(7) 0.4923(5) 0.3006(4) 0.105(3) Uani 1 1 d . . . . .
C042 C 0.2522(8) 0.2549(5) 0.2150(7) 0.133(5) Uani 1 1 d . . . . .
H04I H 0.2994 0.2332 0.1956 0.160 Uiso 1 1 calc R U . . .
C043 C 0.2065(9) 0.6094(7) 0.5152(6) 0.160(6) Uani 1 1 d . . . . .
C044 C 0.5586(10) 0.9179(7) 0.4111(7) 0.167(7) Uani 1 1 d . . . . .
H04J H 0.6154 0.9351 0.3990 0.200 Uiso 1 1 calc R U . . .
C045 C 0.0056(6) 0.5333(7) 0.0805(5) 0.167(6) Uani 1 1 d . . . . .
H04K H -0.0408 0.5151 0.0546 0.250 Uiso 1 1 calc R U . . .
H04L H 0.0323 0.5736 0.0636 0.250 Uiso 1 1 calc R U . . .
H04M H 0.0473 0.4990 0.0856 0.250 Uiso 1 1 calc R U . . .
C046 C -0.0342(8) 0.9196(7) 0.1470(5) 0.130(4) Uani 1 1 d . . . . .
H04N H -0.0406 0.8750 0.1253 0.155 Uiso 1 1 calc R U . . .
C047 C -0.0854(6) 0.7281(8) 0.2234(8) 0.231(10) Uani 1 1 d . . . . .
H04O H -0.0334 0.7145 0.2060 0.347 Uiso 1 1 calc R U . . .
H04P H -0.1188 0.6877 0.2343 0.347 Uiso 1 1 calc R U . . .
H04Q H -0.1181 0.7534 0.1953 0.347 Uiso 1 1 calc R U . . .
C048 C 0.4469(9) 0.7983(6) -0.0235(5) 0.160(6) Uani 1 1 d . . . . .
H04R H 0.4583 0.8430 -0.0397 0.240 Uiso 1 1 calc R U . . .
H04S H 0.4596 0.7630 -0.0520 0.240 Uiso 1 1 calc R U . . .
H04T H 0.3873 0.7931 -0.0141 0.240 Uiso 1 1 calc R U . . .
C049 C 0.3410(8) 0.4239(7) 0.3611(4) 0.139(5) Uani 1 1 d . . . . .
C04A C 0.5932(8) 0.3416(7) 0.2956(6) 0.158(5) Uani 1 1 d . . . . .
H04U H 0.5897 0.3850 0.3167 0.237 Uiso 1 1 calc R U . . .
H04V H 0.5812 0.3044 0.3217 0.237 Uiso 1 1 calc R U . . .
H04W H 0.6500 0.3383 0.2811 0.237 Uiso 1 1 calc R U . . .
C04B C 0.0155(8) 0.9656(8) 0.1114(6) 0.187(7) Uani 1 1 d . . . . .
H04X H -0.0150 0.9718 0.0745 0.280 Uiso 1 1 calc R U . . .
H04Y H 0.0251 1.0096 0.1319 0.280 Uiso 1 1 calc R U . . .
H04Z H 0.0698 0.9464 0.1041 0.280 Uiso 1 1 calc R U . . .
C04C C 0.0869(9) 1.0494(5) 0.2978(6) 0.171(7) Uani 1 1 d . . . . .
H05A H 0.0564 1.0897 0.3077 0.256 Uiso 1 1 calc R U . . .
H05B H 0.1452 1.0554 0.3130 0.256 Uiso 1 1 calc R U . . .
H05C H 0.0865 1.0430 0.2555 0.256 Uiso 1 1 calc R U . . .
C04D C 0.5541(10) 0.8580(7) 0.4344(7) 0.190(7) Uani 1 1 d . . . . .
H05D H 0.6061 0.8516 0.4572 0.284 Uiso 1 1 calc R U . . .
H05E H 0.5060 0.8550 0.4597 0.284 Uiso 1 1 calc R U . . .
H05F H 0.5469 0.8228 0.4037 0.284 Uiso 1 1 calc R U . . .
C04E C 0.1652(9) 0.8538(7) 0.6587(5) 0.140(5) Uani 1 1 d . . . . .
H05G H 0.1054 0.8514 0.6709 0.168 Uiso 1 1 calc R U . . .
C04F C -0.1170(6) 0.8008(8) 0.3120(5) 0.166(6) Uani 1 1 d . . . . .
H05H H -0.0809 0.8258 0.3415 0.249 Uiso 1 1 calc R U . . .
H05I H -0.1523 0.8325 0.2916 0.249 Uiso 1 1 calc R U . . .
H05J H -0.1530 0.7667 0.3306 0.249 Uiso 1 1 calc R U . . .
C04G C 0.2415(13) 0.2193(7) 0.2700(8) 0.230(10) Uani 1 1 d . . . . .
H05K H 0.2937 0.2250 0.2938 0.345 Uiso 1 1 calc R U . . .
H05L H 0.1954 0.2385 0.2909 0.345 Uiso 1 1 calc R U . . .
H05M H 0.2283 0.1710 0.2616 0.345 Uiso 1 1 calc R U . . .
C04H C -0.0779(8) 0.4951(7) 0.1649(7) 0.195(7) Uani 1 1 d . . . . .
H05N H -0.1221 0.4774 0.1370 0.292 Uiso 1 1 calc R U . . .
H05O H -0.0403 0.4589 0.1745 0.292 Uiso 1 1 calc R U . . .
H05P H -0.1037 0.5114 0.2001 0.292 Uiso 1 1 calc R U . . .
C04I C 0.5961(8) 0.7982(5) 0.0213(7) 0.186(8) Uani 1 1 d . . . . .
H05Q H 0.6106 0.8427 0.0056 0.279 Uiso 1 1 calc R U . . .
H05R H 0.6274 0.7935 0.0582 0.279 Uiso 1 1 calc R U . . .
H05S H 0.6110 0.7626 -0.0063 0.279 Uiso 1 1 calc R U . . .
C04J C 0.5311(9) 0.3375(8) 0.2464(7) 0.177(7) Uani 1 1 d . . . . .
C04K C -0.0201(9) 0.7251(10) 0.0225(7) 0.188(7) Uani 1 1 d . . . . .
C04L C 0.5270(9) 0.2778(7) 0.2105(8) 0.209(8) Uani 1 1 d . . . . .
H05T H 0.5827 0.2587 0.2102 0.313 Uiso 1 1 calc R U . . .
H05U H 0.4862 0.2445 0.2257 0.313 Uiso 1 1 calc R U . . .
H05V H 0.5094 0.2889 0.1710 0.313 Uiso 1 1 calc R U . . .
C04M C 0.1621(12) 0.5415(9) 0.5121(7) 0.236(9) Uani 1 1 d . . . . .
H05W H 0.1137 0.5418 0.4847 0.354 Uiso 1 1 calc R U . . .
H05X H 0.2008 0.5077 0.4990 0.354 Uiso 1 1 calc R U . . .
H05Y H 0.1426 0.5300 0.5506 0.354 Uiso 1 1 calc R U . . .
C04N C 0.2727(13) 0.6068(11) 0.5533(10) 0.254(10) Uiso 1 1 d . . . . .
H05Z H 0.3034 0.6512 0.5562 0.382 Uiso 1 1 calc R U . . .
H06A H 0.2523 0.5949 0.5914 0.382 Uiso 1 1 calc R U . . .
H06B H 0.3104 0.5726 0.5399 0.382 Uiso 1 1 calc R U . . .
C04O C 0.6070(9) 0.8803(11) 0.1990(14) 0.35(2) Uani 1 1 d . . . . .
C04P C 0.6102(9) 0.9421(8) 0.1807(10) 0.257(11) Uani 1 1 d . . . . .
H06C H 0.5529 0.9575 0.1755 0.386 Uiso 1 1 calc R U . . .
H06D H 0.6420 0.9720 0.2093 0.386 Uiso 1 1 calc R U . . .
H06E H 0.6382 0.9435 0.1436 0.386 Uiso 1 1 calc R U . . .
C04Q C 0.1975(10) 0.9216(10) 0.6923(6) 0.228(9) Uani 1 1 d . . . . .
H06F H 0.1696 0.9599 0.6756 0.342 Uiso 1 1 calc R U . . .
H06G H 0.1843 0.9184 0.7333 0.342 Uiso 1 1 calc R U . . .
H06H H 0.2585 0.9283 0.6889 0.342 Uiso 1 1 calc R U . . .
C04R C 0.2831(11) 0.3933(10) 0.3914(6) 0.254(11) Uani 1 1 d . . . . .
H06I H 0.2342 0.3796 0.3659 0.380 Uiso 1 1 calc R U . . .
H06J H 0.3059 0.3531 0.4088 0.380 Uiso 1 1 calc R U . . .
H06K H 0.2661 0.4243 0.4220 0.380 Uiso 1 1 calc R U . . .
C04S C -0.0053(11) 0.6806(11) -0.0259(7) 0.252(10) Uani 1 1 d . . . . .
H06L H 0.0552 0.6740 -0.0276 0.379 Uiso 1 1 calc R U . . .
H06M H -0.0357 0.6368 -0.0212 0.379 Uiso 1 1 calc R U . . .
H06N H -0.0252 0.7008 -0.0618 0.379 Uiso 1 1 calc R U . . .
C04T C 0.1864(13) 0.2543(8) 0.1737(10) 0.285(13) Uani 1 1 d . . . . .
H06O H 0.1668 0.2074 0.1642 0.427 Uiso 1 1 calc R U . . .
H06P H 0.1400 0.2790 0.1892 0.427 Uiso 1 1 calc R U . . .
H06Q H 0.2061 0.2761 0.1387 0.427 Uiso 1 1 calc R U . . .
C04U C -0.0988(10) 0.7433(10) 0.0355(8) 0.249(10) Uani 1 1 d . . . . .
H06R H -0.0953 0.7737 0.0699 0.374 Uiso 1 1 calc R U . . .
H06S H -0.1237 0.7667 0.0027 0.374 Uiso 1 1 calc R U . . .
H06T H -0.1342 0.7027 0.0433 0.374 Uiso 1 1 calc R U . . .
C15 C -0.1236(8) 0.9432(11) 0.1559(8) 0.290(13) Uani 1 1 d . . . . .
H15A H -0.1508 0.9516 0.1182 0.435 Uiso 1 1 calc R U . . .
H15B H -0.1567 0.9080 0.1754 0.435 Uiso 1 1 calc R U . . .
H15C H -0.1203 0.9850 0.1798 0.435 Uiso 1 1 calc R U . . .
C16 C 0.0636(14) 0.5190(7) 0.3405(9) 0.333(17) Uani 1 1 d . . . . .
H16A H 0.0263 0.4843 0.3573 0.499 Uiso 1 1 calc R U . . .
H16B H 0.1031 0.5388 0.3706 0.499 Uiso 1 1 calc R U . . .
H16C H 0.0297 0.5546 0.3244 0.499 Uiso 1 1 calc R U . . .
C3 C 0.1832(14) 0.7829(9) 0.6636(8) 0.267(11) Uani 1 1 d . . . . .
H3A H 0.1920 0.7725 0.7045 0.401 Uiso 1 1 calc R U . . .
H3B H 0.1356 0.7544 0.6469 0.401 Uiso 1 1 calc R U . . .
H3C H 0.2341 0.7738 0.6427 0.401 Uiso 1 1 calc R U . . .
C2 C 0.6728(17) 0.8414(13) 0.2113(12) 0.338(14) Uiso 1 1 d . . . . .
H2A H 0.6515 0.7971 0.2242 0.508 Uiso 1 1 calc R U . . .
H2B H 0.7053 0.8352 0.1765 0.508 Uiso 1 1 calc R U . . .
H2C H 0.7091 0.8637 0.2421 0.508 Uiso 1 1 calc R U . . .
C100 C 0.5174(14) 0.9580(10) 0.4800(10) 0.282(12) Uani 1 1 d . . . . .
H10B H 0.4615 0.9374 0.4872 0.422 Uiso 1 1 d R U . . .
H10C H 0.5562 0.9496 0.5126 0.422 Uiso 1 1 d 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
Ti01 O00H 1.822(4) . ?
Ti01 O00E 1.907(4) . ?
Ti01 O00I 1.915(4) . ?
Ti01 O00G 1.929(4) . ?
Ti01 O00P 2.114(4) . ?
Ti01 O00N 2.226(4) . ?
Ti01 Ti04 2.9412(16) . ?
Ti01 Ti08 3.1092(15) . ?
Ti01 Ti03 3.1457(15) . ?
Ti01 Ti09 3.3112(16) . ?
Ti02 O00E 1.808(4) . ?
Ti02 O00O 1.842(4) . ?
Ti02 O00L 1.931(4) . ?
Ti02 O00F 1.963(4) . ?
Ti02 O00M 2.085(4) . ?
Ti02 O00K 2.170(4) . ?
Ti02 Ti06 3.0081(16) . ?
Ti02 Ti03 3.0235(15) . ?
Ti02 Ti05 3.1851(16) . ?
Ti02 Ti0A 3.2344(17) . ?
Ti03 O019 1.749(4) . ?
Ti03 O00P 1.898(4) . ?
Ti03 O00F 1.962(4) . ?
Ti03 O00R 2.040(4) . ?
Ti03 O00J 2.083(4) . ?
Ti03 O00E 2.094(4) . ?
Ti04 O00V 1.788(4) . ?
Ti04 O00Z 1.867(4) . ?
Ti04 O00H 1.997(4) . ?
Ti04 O00Y 2.011(4) . ?
Ti04 O00I 2.013(4) . ?
Ti04 O015 2.202(4) . ?
Ti04 Ti0B 3.2295(18) . ?
Ti05 O01H 1.773(5) . ?
Ti05 O00T 1.882(4) . ?
Ti05 O00X 1.896(4) . ?
Ti05 O00F 1.993(4) . ?
Ti05 O010 2.092(4) . ?
Ti05 O00M 2.161(4) . ?
Ti06 O01I 1.753(4) . ?
Ti06 O00V 1.856(4) . ?
Ti06 O00L 1.955(4) . ?
Ti06 O00W 2.009(4) . ?
Ti06 O00O 2.103(4) . ?
Ti06 O00U 2.198(4) . ?
Ti06 Ti07 3.1062(18) . ?
Ti07 O00S 1.721(4) . ?
Ti07 O00O 1.919(4) . ?
Ti07 O01R 1.974(5) . ?
Ti07 O00W 1.987(4) . ?
Ti07 O01P 2.048(5) . ?
Ti07 O013 2.204(4) . ?
Ti07 Ti0D 3.2755(18) . ?
Ti08 O01G 1.755(4) . ?
Ti08 O016 1.883(5) . ?
Ti08 O00P 1.942(4) . ?
Ti08 O00G 2.035(4) . ?
Ti08 O012 2.070(4) . ?
Ti08 O014 2.083(5) . ?
Ti09 O01K 1.749(5) . ?
Ti09 O01B 1.915(5) . ?
Ti09 O00S 1.948(4) . ?
Ti09 O00I 1.990(4) . ?
Ti09 O018 2.017(4) . ?
Ti09 O00N 2.183(4) . ?
Ti0A O01Q 1.755(5) . ?
Ti0A O00Q 1.874(4) . ?
Ti0A O01D 1.896(5) . ?
Ti0A O00L 1.967(4) . ?
Ti0A O00K 2.145(4) . ?
Ti0A O01F 2.214(4) . ?
Ti0B O00Q 1.773(4) . ?
Ti0B O01O 1.802(4) . ?
Ti0B O00Y 2.024(4) . ?
Ti0B O011 2.030(5) . ?
Ti0B O00H 2.100(4) . ?
Ti0B O01C 2.227(4) . ?
Ti0C O01S 1.783(5) . ?
Ti0C O01N 1.874(5) . ?
Ti0C O01L 1.885(5) . ?
Ti0C O01A 2.013(5) . ?
Ti0C O017 2.048(4) . ?
Ti0C O01J 2.138(5) . ?
Ti0D O029 1.739(6) . ?
Ti0D O024 1.769(6) . ?
Ti0D O01U 1.886(5) . ?
Ti0D O01R 2.059(5) . ?
Ti0D O013 2.064(4) . ?
O00J C01Z 1.246(7) . ?
O00K C01Z 1.268(7) . ?
O00M C021 1.309(7) . ?
O00N C022 1.282(7) . ?
O00R C022 1.269(7) . ?
O00T C02A 1.327(8) . ?
O00U C02C 1.256(7) . ?
O00W C041 1.443(8) . ?
O00X C02E 1.356(7) . ?
O00Y C03M 1.444(8) . ?
O00Z C028 1.362(7) . ?
O010 C02L 1.253(7) . ?
O011 C025 1.303(7) . ?
O012 C023 1.287(7) . ?
O013 C02C 1.300(8) . ?
O014 C025 1.257(7) . ?
O015 C02H 1.251(7) . ?
O016 C02F 1.332(8) . ?
O017 C02S 1.262(8) . ?
O018 C02S 1.267(7) . ?
O019 C04O 1.362(14) . ?
O01A C02H 1.279(7) . ?
O01B C02U 1.324(9) . ?
O01C C03X 1.447(8) . ?
O01D C02D 1.339(8) . ?
F01E C02K 1.384(8) . ?
O01F C021 1.229(7) . ?
O01G C044 1.443(11) . ?
O01H C03V 1.424(9) . ?
O01I C03R 1.426(8) . ?
O01J C023 1.258(8) . ?
O01K C043 1.483(12) . ?
O01L C02Z 1.337(9) . ?
F01M C030 1.370(8) . ?
O01N C02P 1.343(8) . ?
O01O C046 1.417(10) . ?
O01P C02L 1.298(8) . ?
O01Q C04K 1.413(12) . ?
O01R C049 1.486(9) . ?
O01S C04E 1.451(11) . ?
F01T C038 1.377(10) . ?
O01U C02T 1.348(9) . ?
F01V C03K 1.363(9) . ?
F01W C03T 1.352(10) . ?
F01X C03P 1.384(9) . ?
F01Y C03Q 1.406(8) . ?
C01Z C026 1.480(8) . ?
F020 C03L 1.380(9) . ?
C021 C02N 1.485(8) . ?
C022 C02O 1.438(8) . ?
C023 C027 1.467(9) . ?
O024 C04J 1.394(12) . ?
C025 C02G 1.462(9) . ?
C026 C02D 1.412(10) . ?
C026 C035 1.416(9) . ?
C027 C02P 1.392(9) . ?
C027 C036 1.410(10) . ?
C028 C02J 1.401(9) . ?
C028 C03D 1.409(9) . ?
O029 C042 1.433(10) . ?
C02A C02I 1.405(9) . ?
C02A C03E 1.406(9) . ?
F02B C03H 1.346(10) . ?
C02C C02V 1.486(8) . ?
C02D C03C 1.416(10) . ?
C02E C02W 1.399(8) . ?
C02E C02N 1.411(9) . ?
C02F C02G 1.400(9) . ?
C02F C031 1.408(9) . ?
C02G C02Y 1.392(10) . ?
C02H C02J 1.489(9) . ?
C02I C032 1.412(9) . ?
C02I C02L 1.469(9) . ?
C02J C03B 1.390(9) . ?
C02K C034 1.357(10) . ?
C02K C02M 1.359(9) . ?
C02M C02V 1.399(9) . ?
C02M H02A 0.9300 . ?
C02N C02Q 1.438(9) . ?
C02O C03A 1.407(9) . ?
C02O C02U 1.419(10) . ?
C02P C03I 1.379(9) . ?
C02Q C030 1.373(9) . ?
C02Q H02B 0.9300 . ?
C02R C037 1.409(10) . ?
C02R C02Z 1.411(9) . ?
C02R C02S 1.488(9) . ?
C02T C033 1.381(9) . ?
C02T C02V 1.422(9) . ?
C02U C03N 1.405(9) . ?
C02W C02X 1.396(10) . ?
C02W H02C 0.9300 . ?
C02X C030 1.378(10) . ?
C02X H02D 0.9300 . ?
C02Y C038 1.376(10) . ?
C02Y H02E 0.9300 . ?
C02Z C039 1.379(9) . ?
C031 C03G 1.384(12) . ?
C031 H03A 0.9300 . ?
C032 C03L 1.364(11) . ?
C032 H03B 0.9300 . ?
C033 C034 1.351(10) . ?
C033 H03C 0.9300 . ?
C034 H03D 0.9300 . ?
C035 C03T 1.386(11) . ?
C035 H03E 0.9300 . ?
C036 C03H 1.379(10) . ?
C036 H03F 0.9300 . ?
C037 C03K 1.365(10) . ?
C037 H03G 0.9300 . ?
C038 C03G 1.374(12) . ?
C039 C03J 1.379(11) . ?
C039 H03H 0.9300 . ?
C03A C03P 1.397(11) . ?
C03A H03I 0.9300 . ?
C03B C03Q 1.320(11) . ?
C03B H03J 0.9300 . ?
C03C C03S 1.345(12) . ?
C03C H03K 0.9300 . ?
C03D C03Y 1.385(10) . ?
C03D H03L 0.9300 . ?
C03E C03F 1.370(11) . ?
C03E H03M 0.9300 . ?
C03F C03L 1.327(12) . ?
C03F H03N 0.9300 . ?
C03G H03O 0.9300 . ?
C03H C03O 1.344(11) . ?
C03I C03O 1.394(12) . ?
C03I H03P 0.9300 . ?
C03J C03K 1.400(10) . ?
C03J H03Q 0.9300 . ?
C03M C047 1.337(13) . ?
C03M C04F 1.396(11) . ?
C03N C040 1.367(12) . ?
C03N H03R 0.9300 . ?
C03O H03S 0.9300 . ?
C03P C040 1.356(13) . ?
C03Q C03Y 1.388(12) . ?
C03R C04H 1.466(13) . ?
C03R C045 1.485(12) . ?
C03R H03T 0.9800 . ?
C03S C03T 1.332(13) . ?
C03S H03U 0.9300 . ?
C03U C049 1.482(13) . ?
C03U H03V 0.9600 . ?
C03U H03W 0.9600 . ?
C03U H03X 0.9600 . ?
C03V C048 1.489(15) . ?
C03V C04I 1.497(13) . ?
C03V H03Y 0.9800 . ?
C03W C041 1.466(11) . ?
C03W H03Z 0.9600 . ?
C03W H04A 0.9600 . ?
C03W H04B 0.9600 . ?
C03X C04C 1.459(12) . ?
C03X C03Z 1.557(12) . ?
C03X H04C 0.9800 . ?
C03Y H04D 0.9300 . ?
C03Z H04E 0.9600 . ?
C03Z H04F 0.9600 . ?
C03Z H04G 0.9600 . ?
C040 H04H 0.9300 . ?
C041 C16 1.238(13) . ?
C042 C04T 1.360(17) . ?
C042 C04G 1.449(17) . ?
C042 H04I 0.9800 . ?
C043 C04N 1.32(2) . ?
C043 C04M 1.452(16) . ?
C044 C04D 1.285(15) . ?
C044 C100 1.87(2) . ?
C044 H04J 0.9800 . ?
C045 H04K 0.9600 . ?
C045 H04L 0.9600 . ?
C045 H04M 0.9600 . ?
C046 C04B 1.434(15) . ?
C046 C15 1.508(15) . ?
C046 H04N 0.9800 . ?
C047 H04O 0.9600 . ?
C047 H04P 0.9600 . ?
C047 H04Q 0.9600 . ?
C048 H04R 0.9600 . ?
C048 H04S 0.9600 . ?
C048 H04T 0.9600 . ?
C049 C04R 1.282(15) . ?
C04A C04J 1.446(16) . ?
C04A H04U 0.9600 . ?
C04A H04V 0.9600 . ?
C04A H04W 0.9600 . ?
C04B H04X 0.9600 . ?
C04B H04Y 0.9600 . ?
C04B H04Z 0.9600 . ?
C04C H05A 0.9600 . ?
C04C H05B 0.9600 . ?
C04C H05C 0.9600 . ?
C04D H05D 0.9600 . ?
C04D H05E 0.9600 . ?
C04D H05F 0.9600 . ?
C04E C3 1.423(17) . ?
C04E C04Q 1.550(18) . ?
C04E H05G 0.9800 . ?
C04F H05H 0.9600 . ?
C04F H05I 0.9600 . ?
C04F H05J 0.9600 . ?
C04G H05K 0.9600 . ?
C04G H05L 0.9600 . ?
C04G H05M 0.9600 . ?
C04H H05N 0.9600 . ?
C04H H05O 0.9600 . ?
C04H H05P 0.9600 . ?
C04I H05Q 0.9600 . ?
C04I H05R 0.9600 . ?
C04I H05S 0.9600 . ?
C04J C04L 1.392(15) . ?
C04K C04U 1.335(17) . ?
C04K C04S 1.407(18) . ?
C04L H05T 0.9600 . ?
C04L H05U 0.9600 . ?
C04L H05V 0.9600 . ?
C04M H05W 0.9600 . ?
C04M H05X 0.9600 . ?
C04M H05Y 0.9600 . ?
C04N H05Z 0.9600 . ?
C04N H06A 0.9600 . ?
C04N H06B 0.9600 . ?
C04O C04P 1.276(19) . ?
C04O C2 1.33(3) . ?
C04P H06C 0.9600 . ?
C04P H06D 0.9600 . ?
C04P H06E 0.9600 . ?
C04Q H06F 0.9600 . ?
C04Q H06G 0.9600 . ?
C04Q H06H 0.9600 . ?
C04R H06I 0.9600 . ?
C04R H06J 0.9600 . ?
C04R H06K 0.9600 . ?
C04S H06L 0.9600 . ?
C04S H06M 0.9600 . ?
C04S H06N 0.9600 . ?
C04T H06O 0.9600 . ?
C04T H06P 0.9600 . ?
C04T H06Q 0.9600 . ?
C04U H06R 0.9600 . ?
C04U H06S 0.9600 . ?
C04U H06T 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C100 C100 1.95(4) 2_676 ?
C100 H10B 0.9600 . ?
C100 H10C 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
O00H Ti01 O00E 91.56(17) . . ?
O00H Ti01 O00I 84.41(18) . . ?
O00E Ti01 O00I 107.56(17) . . ?
O00H Ti01 O00G 106.21(17) . . ?
O00E Ti01 O00G 148.45(17) . . ?
O00I Ti01 O00G 100.09(17) . . ?
O00H Ti01 O00P 119.12(18) . . ?
O00E Ti01 O00P 74.74(15) . . ?
O00I Ti01 O00P 156.46(18) . . ?
O00G Ti01 O00P 73.84(16) . . ?
O00H Ti01 O00N 153.76(17) . . ?
O00E Ti01 O00N 83.22(16) . . ?
O00I Ti01 O00N 72.86(16) . . ?
O00G Ti01 O00N 90.84(17) . . ?
O00P Ti01 O00N 84.36(16) . . ?
O00H Ti01 Ti04 41.86(13) . . ?
O00E Ti01 Ti04 99.22(12) . . ?
O00I Ti01 Ti04 42.80(12) . . ?
O00G Ti01 Ti04 111.48(13) . . ?
O00P Ti01 Ti04 160.66(13) . . ?
O00N Ti01 Ti04 113.53(12) . . ?
O00H Ti01 Ti08 106.19(13) . . ?
O00E Ti01 Ti08 110.90(12) . . ?
O00I Ti01 Ti08 139.60(12) . . ?
O00G Ti01 Ti08 39.58(12) . . ?
O00P Ti01 Ti08 37.97(10) . . ?
O00N Ti01 Ti08 99.67(11) . . ?
Ti04 Ti01 Ti08 137.42(5) . . ?
O00H Ti01 Ti03 117.36(13) . . ?
O00E Ti01 Ti03 40.33(11) . . ?
O00I Ti01 Ti03 136.10(12) . . ?
O00G Ti01 Ti03 108.29(12) . . ?
O00P Ti01 Ti03 35.98(10) . . ?
O00N Ti01 Ti03 73.92(11) . . ?
Ti04 Ti01 Ti03 139.25(5) . . ?
Ti08 Ti01 Ti03 73.90(4) . . ?
O00H Ti01 Ti09 117.04(13) . . ?
O00E Ti01 Ti09 102.92(13) . . ?
O00I Ti01 Ti09 32.70(12) . . ?
O00G Ti01 Ti09 92.11(13) . . ?
O00P Ti01 Ti09 123.83(12) . . ?
O00N Ti01 Ti09 40.82(11) . . ?
Ti04 Ti01 Ti09 75.23(4) . . ?
Ti08 Ti01 Ti09 123.39(4) . . ?
Ti03 Ti01 Ti09 112.12(4) . . ?
O00E Ti02 O00O 94.82(18) . . ?
O00E Ti02 O00L 110.63(17) . . ?
O00O Ti02 O00L 82.95(17) . . ?
O00E Ti02 O00F 81.31(16) . . ?
O00O Ti02 O00F 117.11(18) . . ?
O00L Ti02 O00F 156.49(17) . . ?
O00E Ti02 O00M 152.57(18) . . ?
O00O Ti02 O00M 108.48(17) . . ?
O00L Ti02 O00M 87.02(16) . . ?
O00F Ti02 O00M 75.35(16) . . ?
O00E Ti02 O00K 84.74(16) . . ?
O00O Ti02 O00K 156.34(17) . . ?
O00L Ti02 O00K 75.18(16) . . ?
O00F Ti02 O00K 86.27(16) . . ?
O00M Ti02 O00K 79.61(16) . . ?
O00E Ti02 Ti06 103.74(13) . . ?
O00O Ti02 Ti06 43.64(13) . . ?
O00L Ti02 Ti06 39.57(12) . . ?
O00F Ti02 Ti06 159.84(13) . . ?
O00M Ti02 Ti06 103.13(12) . . ?
O00K Ti02 Ti06 113.46(11) . . ?
O00E Ti02 Ti03 42.78(12) . . ?
O00O Ti02 Ti03 118.28(13) . . ?
O00L Ti02 Ti03 143.03(12) . . ?
O00F Ti02 Ti03 39.61(11) . . ?
O00M Ti02 Ti03 111.06(12) . . ?
O00K Ti02 Ti03 76.81(11) . . ?
Ti06 Ti02 Ti03 145.66(5) . . ?
O00E Ti02 Ti05 117.69(13) . . ?
O00O Ti02 Ti05 106.81(13) . . ?
O00L Ti02 Ti05 129.23(12) . . ?
O00F Ti02 Ti05 36.69(11) . . ?
O00M Ti02 Ti05 42.31(11) . . ?
O00K Ti02 Ti05 94.12(11) . . ?
Ti06 Ti02 Ti05 132.11(5) . . ?
Ti03 Ti02 Ti05 76.23(4) . . ?
O00E Ti02 Ti0A 103.94(13) . . ?
O00O Ti02 Ti0A 117.19(13) . . ?
O00L Ti02 Ti0A 34.29(12) . . ?
O00F Ti02 Ti0A 124.67(13) . . ?
O00M Ti02 Ti0A 78.52(12) . . ?
O00K Ti02 Ti0A 41.16(11) . . ?
Ti06 Ti02 Ti0A 73.62(4) . . ?
Ti03 Ti02 Ti0A 115.70(5) . . ?
Ti05 Ti02 Ti0A 115.09(4) . . ?
O019 Ti03 O00P 104.57(19) . . ?
O019 Ti03 O00F 105.44(19) . . ?
O00P Ti03 O00F 149.99(17) . . ?
O019 Ti03 O00R 92.2(2) . . ?
O00P Ti03 O00R 89.93(18) . . ?
O00F Ti03 O00R 89.02(17) . . ?
O019 Ti03 O00J 89.7(2) . . ?
O00P Ti03 O00J 92.69(17) . . ?
O00F Ti03 O00J 87.41(16) . . ?
O00R Ti03 O00J 176.30(17) . . ?
O019 Ti03 O00E 178.3(2) . . ?
O00P Ti03 O00E 75.42(16) . . ?
O00F Ti03 O00E 74.58(15) . . ?
O00R Ti03 O00E 89.48(17) . . ?
O00J Ti03 O00E 88.65(16) . . ?
O019 Ti03 Ti02 143.76(15) . . ?
O00P Ti03 Ti02 110.77(12) . . ?
O00F Ti03 Ti02 39.62(11) . . ?
O00R Ti03 Ti02 95.53(13) . . ?
O00J Ti03 Ti02 81.10(11) . . ?
O00E Ti03 Ti02 35.91(10) . . ?
O019 Ti03 Ti01 144.27(15) . . ?
O00P Ti03 Ti01 40.89(12) . . ?
O00F Ti03 Ti01 109.49(12) . . ?
O00R Ti03 Ti01 81.21(12) . . ?
O00J Ti03 Ti01 99.09(11) . . ?
O00E Ti03 Ti01 36.12(10) . . ?
Ti02 Ti03 Ti01 71.97(4) . . ?
O00V Ti04 O00Z 97.89(19) . . ?
O00V Ti04 O00H 102.34(17) . . ?
O00Z Ti04 O00H 159.72(18) . . ?
O00V Ti04 O00Y 94.43(19) . . ?
O00Z Ti04 O00Y 101.62(19) . . ?
O00H Ti04 O00Y 75.54(16) . . ?
O00V Ti04 O00I 96.10(18) . . ?
O00Z Ti04 O00I 101.87(19) . . ?
O00H Ti04 O00I 77.53(16) . . ?
O00Y Ti04 O00I 152.61(18) . . ?
O00V Ti04 O015 178.49(17) . . ?
O00Z Ti04 O015 80.68(17) . . ?
O00H Ti04 O015 79.07(15) . . ?
O00Y Ti04 O015 85.41(17) . . ?
O00I Ti04 O015 84.69(16) . . ?
O00V Ti04 Ti01 98.79(14) . . ?
O00Z Ti04 Ti01 139.94(15) . . ?
O00H Ti04 Ti01 37.50(11) . . ?
O00Y Ti04 Ti01 113.04(13) . . ?
O00I Ti04 Ti01 40.25(12) . . ?
O015 Ti04 Ti01 82.64(11) . . ?
O00V Ti04 Ti0B 95.60(14) . . ?
O00Z Ti04 Ti0B 137.42(15) . . ?
O00H Ti04 Ti0B 39.11(11) . . ?
O00Y Ti04 Ti0B 36.98(12) . . ?
O00I Ti04 Ti0B 116.59(12) . . ?
O015 Ti04 Ti0B 85.17(12) . . ?
Ti01 Ti04 Ti0B 76.39(4) . . ?
O01H Ti05 O00T 99.5(2) . . ?
O01H Ti05 O00X 95.9(2) . . ?
O00T Ti05 O00X 104.58(19) . . ?
O01H Ti05 O00F 95.30(18) . . ?
O00T Ti05 O00F 98.87(17) . . ?
O00X Ti05 O00F 151.91(19) . . ?
O01H Ti05 O010 174.36(19) . . ?
O00T Ti05 O010 83.91(18) . . ?
O00X Ti05 O010 87.54(19) . . ?
O00F Ti05 O010 79.70(17) . . ?
O01H Ti05 O00M 97.02(19) . . ?
O00T Ti05 O00M 162.23(18) . . ?
O00X Ti05 O00M 80.05(17) . . ?
O00F Ti05 O00M 73.05(15) . . ?
O010 Ti05 O00M 79.11(16) . . ?
O01H Ti05 Ti02 109.90(15) . . ?
O00T Ti05 Ti02 125.87(13) . . ?
O00X Ti05 Ti02 115.90(15) . . ?
O00F Ti05 Ti02 36.05(11) . . ?
O010 Ti05 Ti02 64.50(12) . . ?
O00M Ti05 Ti02 40.50(10) . . ?
O01I Ti06 O00V 102.4(2) . . ?
O01I Ti06 O00L 102.7(2) . . ?
O00V Ti06 O00L 94.50(17) . . ?
O01I Ti06 O00W 103.3(2) . . ?
O00V Ti06 O00W 90.23(18) . . ?
O00L Ti06 O00W 151.90(18) . . ?
O01I Ti06 O00O 162.05(18) . . ?
O00V Ti06 O00O 95.56(17) . . ?
O00L Ti06 O00O 75.95(16) . . ?
O00W Ti06 O00O 76.03(17) . . ?
O01I Ti06 O00U 85.75(18) . . ?
O00V Ti06 O00U 171.45(18) . . ?
O00L Ti06 O00U 86.17(17) . . ?
O00W Ti06 O00U 85.27(17) . . ?
O00O Ti06 O00U 76.32(16) . . ?
O01I Ti06 Ti02 140.17(17) . . ?
O00V Ti06 Ti02 93.14(13) . . ?
O00L Ti06 Ti02 38.99(11) . . ?
O00W Ti06 Ti02 113.16(13) . . ?
O00O Ti06 Ti02 37.20(11) . . ?
O00U Ti06 Ti02 82.01(12) . . ?
O01I Ti06 Ti07 138.79(17) . . ?
O00V Ti06 Ti07 94.61(14) . . ?
O00L Ti06 Ti07 113.21(12) . . ?
O00W Ti06 Ti07 38.71(12) . . ?
O00O Ti06 Ti07 37.33(11) . . ?
O00U Ti06 Ti07 77.35(12) . . ?
Ti02 Ti06 Ti07 74.52(4) . . ?
O00S Ti07 O00O 100.40(19) . . ?
O00S Ti07 O01R 104.0(2) . . ?
O00O Ti07 O01R 155.13(18) . . ?
O00S Ti07 O00W 99.1(2) . . ?
O00O Ti07 O00W 80.86(18) . . ?
O01R Ti07 O00W 99.9(2) . . ?
O00S Ti07 O01P 99.0(2) . . ?
O00O Ti07 O01P 88.08(18) . . ?
O01R Ti07 O01P 83.4(2) . . ?
O00W Ti07 O01P 160.23(18) . . ?
O00S Ti07 O013 174.86(19) . . ?
O00O Ti07 O013 84.63(16) . . ?
O01R Ti07 O013 71.11(17) . . ?
O00W Ti07 O013 80.57(17) . . ?
O01P Ti07 O013 82.12(18) . . ?
O00S Ti07 Ti06 103.81(16) . . ?
O00O Ti07 Ti06 41.64(12) . . ?
O01R Ti07 Ti06 133.58(15) . . ?
O00W Ti07 Ti06 39.24(13) . . ?
O01P Ti07 Ti06 127.36(14) . . ?
O013 Ti07 Ti06 79.23(12) . . ?
O00S Ti07 Ti0D 137.50(16) . . ?
O00O Ti07 Ti0D 118.75(12) . . ?
O01R Ti07 Ti0D 36.56(14) . . ?
O00W Ti07 Ti0D 102.63(12) . . ?
O01P Ti07 Ti0D 68.49(14) . . ?
O013 Ti07 Ti0D 38.34(11) . . ?
Ti06 Ti07 Ti0D 116.13(5) . . ?
O01G Ti08 O016 97.7(2) . . ?
O01G Ti08 O00P 99.94(19) . . ?
O016 Ti08 O00P 98.30(18) . . ?
O01G Ti08 O00G 99.4(2) . . ?
O016 Ti08 O00G 162.54(19) . . ?
O00P Ti08 O00G 75.39(16) . . ?
O01G Ti08 O012 95.4(2) . . ?
O016 Ti08 O012 97.00(19) . . ?
O00P Ti08 O012 156.63(18) . . ?
O00G Ti08 O012 84.81(17) . . ?
O01G Ti08 O014 178.0(2) . . ?
O016 Ti08 O014 82.69(19) . . ?
O00P Ti08 O014 81.90(18) . . ?
O00G Ti08 O014 80.32(17) . . ?
O012 Ti08 O014 82.65(18) . . ?
O01G Ti08 Ti01 115.37(16) . . ?
O016 Ti08 Ti01 129.83(14) . . ?
O00P Ti08 Ti01 42.05(12) . . ?
O00G Ti08 Ti01 37.15(11) . . ?
O012 Ti08 Ti01 115.02(13) . . ?
O014 Ti08 Ti01 65.58(12) . . ?
O01K Ti09 O01B 100.1(2) . . ?
O01K Ti09 O00S 97.3(2) . . ?
O01B Ti09 O00S 87.70(19) . . ?
O01K Ti09 O00I 104.5(2) . . ?
O01B Ti09 O00I 155.16(19) . . ?
O00S Ti09 O00I 92.11(18) . . ?
O01K Ti09 O018 91.3(2) . . ?
O01B Ti09 O018 84.43(19) . . ?
O00S Ti09 O018 169.3(2) . . ?
O00I Ti09 O018 91.97(18) . . ?
O01K Ti09 O00N 173.7(2) . . ?
O01B Ti09 O00N 82.69(18) . . ?
O00S Ti09 O00N 88.45(17) . . ?
O00I Ti09 O00N 72.47(16) . . ?
O018 Ti09 O00N 83.31(17) . . ?
O01K Ti09 Ti01 134.29(18) . . ?
O01B Ti09 Ti01 124.01(15) . . ?
O00S Ti09 Ti01 95.79(13) . . ?
O00I Ti09 Ti01 31.31(11) . . ?
O018 Ti09 Ti01 82.65(14) . . ?
O00N Ti09 Ti01 41.80(11) . . ?
O01Q Ti0A O00Q 101.9(2) . . ?
O01Q Ti0A O01D 95.3(2) . . ?
O00Q Ti0A O01D 96.6(2) . . ?
O01Q Ti0A O00L 106.6(2) . . ?
O00Q Ti0A O00L 90.87(18) . . ?
O01D Ti0A O00L 154.87(19) . . ?
O01Q Ti0A O00K 170.2(2) . . ?
O00Q Ti0A O00K 87.68(16) . . ?
O01D Ti0A O00K 81.32(18) . . ?
O00L Ti0A O00K 75.04(16) . . ?
O01Q Ti0A O01F 91.21(19) . . ?
O00Q Ti0A O01F 166.08(17) . . ?
O01D Ti0A O01F 86.67(19) . . ?
O00L Ti0A O01F 80.81(16) . . ?
O00K Ti0A O01F 79.43(15) . . ?
O01Q Ti0A Ti02 138.31(18) . . ?
O00Q Ti0A Ti02 92.70(13) . . ?
O01D Ti0A Ti02 121.78(14) . . ?
O00L Ti0A Ti02 33.57(11) . . ?
O00K Ti0A Ti02 41.74(11) . . ?
O01F Ti0A Ti02 74.20(12) . . ?
O00Q Ti0B O01O 98.0(2) . . ?
O00Q Ti0B O00Y 99.11(19) . . ?
O01O Ti0B O00Y 100.4(2) . . ?
O00Q Ti0B O011 91.98(19) . . ?
O01O Ti0B O011 93.5(2) . . ?
O00Y Ti0B O011 160.81(19) . . ?
O00Q Ti0B O00H 98.39(17) . . ?
O01O Ti0B O00H 163.2(2) . . ?
O00Y Ti0B O00H 73.05(16) . . ?
O011 Ti0B O00H 89.95(17) . . ?
O00Q Ti0B O01C 176.35(18) . . ?
O01O Ti0B O01C 84.7(2) . . ?
O00Y Ti0B O01C 82.84(17) . . ?
O011 Ti0B O01C 85.32(18) . . ?
O00H Ti0B O01C 79.18(16) . . ?
O00Q Ti0B Ti04 96.22(15) . . ?
O01O Ti0B Ti04 136.61(17) . . ?
O00Y Ti0B Ti04 36.70(12) . . ?
O011 Ti0B Ti04 126.80(14) . . ?
O00H Ti0B Ti04 36.87(11) . . ?
O01C Ti0B Ti04 83.48(13) . . ?
O01S Ti0C O01N 99.4(2) . . ?
O01S Ti0C O01L 95.1(3) . . ?
O01N Ti0C O01L 94.8(2) . . ?
O01S Ti0C O01A 93.0(2) . . ?
O01N Ti0C O01A 97.7(2) . . ?
O01L Ti0C O01A 163.74(19) . . ?
O01S Ti0C O017 100.2(2) . . ?
O01N Ti0C O017 160.4(2) . . ?
O01L Ti0C O017 84.5(2) . . ?
O01A Ti0C O017 80.19(19) . . ?
O01S Ti0C O01J 178.3(2) . . ?
O01N Ti0C O01J 81.1(2) . . ?
O01L Ti0C O01J 86.4(2) . . ?
O01A Ti0C O01J 85.3(2) . . ?
O017 Ti0C O01J 79.32(18) . . ?
O029 Ti0D O024 109.5(3) . . ?
O029 Ti0D O01U 103.5(3) . . ?
O024 Ti0D O01U 92.8(3) . . ?
O029 Ti0D O01R 99.4(3) . . ?
O024 Ti0D O01R 99.3(2) . . ?
O01U Ti0D O01R 148.9(2) . . ?
O029 Ti0D O013 106.4(3) . . ?
O024 Ti0D O013 144.0(3) . . ?
O01U Ti0D O013 81.0(2) . . ?
O01R Ti0D O013 72.47(18) . . ?
O029 Ti0D Ti07 118.3(2) . . ?
O024 Ti0D Ti07 115.0(2) . . ?
O01U Ti0D Ti07 114.32(17) . . ?
O01R Ti0D Ti07 34.83(13) . . ?
O013 Ti0D Ti07 41.49(12) . . ?
Ti02 O00E Ti01 154.8(2) . . ?
Ti02 O00E Ti03 101.32(17) . . ?
Ti01 O00E Ti03 103.55(17) . . ?
Ti03 O00F Ti02 100.77(17) . . ?
Ti03 O00F Ti05 151.7(2) . . ?
Ti02 O00F Ti05 107.26(17) . . ?
Ti01 O00G Ti08 103.27(18) . . ?
Ti01 O00H Ti04 100.64(19) . . ?
Ti01 O00H Ti0B 154.1(2) . . ?
Ti04 O00H Ti0B 104.02(17) . . ?
Ti01 O00I Ti09 116.0(2) . . ?
Ti01 O00I Ti04 96.95(18) . . ?
Ti09 O00I Ti04 146.0(2) . . ?
C01Z O00J Ti03 128.8(4) . . ?
C01Z O00K Ti0A 132.7(4) . . ?
C01Z O00K Ti02 129.3(4) . . ?
Ti0A O00K Ti02 97.10(16) . . ?
Ti02 O00L Ti06 101.44(18) . . ?
Ti02 O00L Ti0A 112.14(19) . . ?
Ti06 O00L Ti0A 145.3(2) . . ?
C021 O00M Ti02 131.3(4) . . ?
C021 O00M Ti05 126.5(4) . . ?
Ti02 O00M Ti05 97.19(16) . . ?
C022 O00N Ti09 129.5(4) . . ?
C022 O00N Ti01 131.6(4) . . ?
Ti09 O00N Ti01 97.37(17) . . ?
Ti02 O00O Ti07 159.7(2) . . ?
Ti02 O00O Ti06 99.16(18) . . ?
Ti07 O00O Ti06 101.03(18) . . ?
Ti03 O00P Ti08 156.6(2) . . ?
Ti03 O00P Ti01 103.13(17) . . ?
Ti08 O00P Ti01 99.98(16) . . ?
Ti0B O00Q Ti0A 170.2(2) . . ?
C022 O00R Ti03 131.3(4) . . ?
Ti07 O00S Ti09 165.4(3) . . ?
C02A O00T Ti05 136.1(4) . . ?
C02C O00U Ti06 131.2(4) . . ?
Ti04 O00V Ti06 166.5(3) . . ?
C041 O00W Ti07 129.3(6) . . ?
C041 O00W Ti06 128.0(6) . . ?
Ti07 O00W Ti06 102.05(19) . . ?
C02E O00X Ti05 127.2(4) . . ?
C03M O00Y Ti04 125.7(5) . . ?
C03M O00Y Ti0B 126.4(5) . . ?
Ti04 O00Y Ti0B 106.32(18) . . ?
C028 O00Z Ti04 139.5(4) . . ?
C02L O010 Ti05 128.4(4) . . ?
C025 O011 Ti0B 132.2(4) . . ?
C023 O012 Ti08 135.8(4) . . ?
C02C O013 Ti0D 134.0(4) . . ?
C02C O013 Ti07 125.7(4) . . ?
Ti0D O013 Ti07 100.17(18) . . ?
C025 O014 Ti08 131.2(4) . . ?
C02H O015 Ti04 133.1(4) . . ?
C02F O016 Ti08 135.9(4) . . ?
C02S O017 Ti0C 132.6(4) . . ?
C02S O018 Ti09 151.0(5) . . ?
C04O O019 Ti03 169.7(12) . . ?
C02H O01A Ti0C 132.8(4) . . ?
C02U O01B Ti09 136.1(4) . . ?
C03X O01C Ti0B 132.5(5) . . ?
C02D O01D Ti0A 137.8(4) . . ?
C021 O01F Ti0A 133.0(4) . . ?
C044 O01G Ti08 165.6(6) . . ?
C03V O01H Ti05 162.3(5) . . ?
C03R O01I Ti06 161.1(5) . . ?
C023 O01J Ti0C 134.0(4) . . ?
C043 O01K Ti09 154.4(7) . . ?
C02Z O01L Ti0C 134.0(5) . . ?
C02P O01N Ti0C 137.5(4) . . ?
C046 O01O Ti0B 137.5(6) . . ?
C02L O01P Ti07 133.9(4) . . ?
C04K O01Q Ti0A 145.4(9) . . ?
C049 O01R Ti07 129.6(6) . . ?
C049 O01R Ti0D 118.1(7) . . ?
Ti07 O01R Ti0D 108.6(2) . . ?
C04E O01S Ti0C 145.4(7) . . ?
C02T O01U Ti0D 133.1(5) . . ?
O00J C01Z O00K 123.2(5) . . ?
O00J C01Z C026 118.8(5) . . ?
O00K C01Z C026 117.9(6) . . ?
O01F C021 O00M 122.4(5) . . ?
O01F C021 C02N 122.6(5) . . ?
O00M C021 C02N 115.0(5) . . ?
O00R C022 O00N 121.3(6) . . ?
O00R C022 C02O 119.1(6) . . ?
O00N C022 C02O 119.6(6) . . ?
O01J C023 O012 121.0(6) . . ?
O01J C023 C027 119.3(6) . . ?
O012 C023 C027 119.7(7) . . ?
C04J O024 Ti0D 149.3(8) . . ?
O014 C025 O011 120.5(6) . . ?
O014 C025 C02G 120.4(6) . . ?
O011 C025 C02G 119.1(6) . . ?
C02D C026 C035 119.8(6) . . ?
C02D C026 C01Z 122.5(6) . . ?
C035 C026 C01Z 117.5(6) . . ?
C02P C027 C036 118.5(7) . . ?
C02P C027 C023 122.0(7) . . ?
C036 C027 C023 119.5(7) . . ?
O00Z C028 C02J 123.1(6) . . ?
O00Z C028 C03D 117.0(6) . . ?
C02J C028 C03D 119.9(6) . . ?
C042 O029 Ti0D 154.9(8) . . ?
O00T C02A C02I 122.2(6) . . ?
O00T C02A C03E 119.2(7) . . ?
C02I C02A C03E 118.6(7) . . ?
O00U C02C O013 122.9(6) . . ?
O00U C02C C02V 119.3(6) . . ?
O013 C02C C02V 117.7(6) . . ?
O01D C02D C026 122.5(6) . . ?
O01D C02D C03C 121.1(7) . . ?
C026 C02D C03C 116.3(7) . . ?
O00X C02E C02W 117.9(6) . . ?
O00X C02E C02N 122.2(6) . . ?
C02W C02E C02N 119.8(6) . . ?
O016 C02F C02G 124.1(6) . . ?
O016 C02F C031 118.0(7) . . ?
C02G C02F C031 117.8(7) . . ?
C02Y C02G C02F 121.3(7) . . ?
C02Y C02G C025 118.8(6) . . ?
C02F C02G C025 119.9(6) . . ?
O015 C02H O01A 122.5(6) . . ?
O015 C02H C02J 120.7(6) . . ?
O01A C02H C02J 116.8(6) . . ?
C02A C02I C032 118.5(7) . . ?
C02A C02I C02L 121.6(6) . . ?
C032 C02I C02L 119.8(7) . . ?
C03B C02J C028 118.7(7) . . ?
C03B C02J C02H 119.9(7) . . ?
C028 C02J C02H 121.3(6) . . ?
C034 C02K C02M 123.3(7) . . ?
C034 C02K F01E 119.0(7) . . ?
C02M C02K F01E 117.7(7) . . ?
O010 C02L O01P 122.6(6) . . ?
O010 C02L C02I 120.7(6) . . ?
O01P C02L C02I 116.7(6) . . ?
C02K C02M C02V 118.6(6) . . ?
C02K C02M H02A 120.7 . . ?
C02V C02M H02A 120.7 . . ?
C02E C02N C02Q 119.7(6) . . ?
C02E C02N C021 124.8(6) . . ?
C02Q C02N C021 115.6(6) . . ?
C03A C02O C02U 118.2(6) . . ?
C03A C02O C022 118.1(7) . . ?
C02U C02O C022 123.7(6) . . ?
O01N C02P C03I 116.1(7) . . ?
O01N C02P C027 123.5(6) . . ?
C03I C02P C027 120.4(8) . . ?
C030 C02Q C02N 117.4(7) . . ?
C030 C02Q H02B 121.3 . . ?
C02N C02Q H02B 121.3 . . ?
C037 C02R C02Z 120.5(7) . . ?
C037 C02R C02S 119.2(6) . . ?
C02Z C02R C02S 120.3(7) . . ?
O017 C02S O018 122.5(6) . . ?
O017 C02S C02R 120.6(6) . . ?
O018 C02S C02R 116.9(7) . . ?
O01U C02T C033 119.7(7) . . ?
O01U C02T C02V 122.2(6) . . ?
C033 C02T C02V 118.1(7) . . ?
O01B C02U C03N 117.1(7) . . ?
O01B C02U C02O 123.2(6) . . ?
C03N C02U C02O 119.6(8) . . ?
C02M C02V C02T 119.1(6) . . ?
C02M C02V C02C 119.7(6) . . ?
C02T C02V C02C 121.2(6) . . ?
C02X C02W C02E 120.1(7) . . ?
C02X C02W H02C 119.9 . . ?
C02E C02W H02C 119.9 . . ?
C030 C02X C02W 119.1(6) . . ?
C030 C02X H02D 120.5 . . ?
C02W C02X H02D 120.5 . . ?
C038 C02Y C02G 119.0(8) . . ?
C038 C02Y H02E 120.5 . . ?
C02G C02Y H02E 120.5 . . ?
O01L C02Z C039 119.0(7) . . ?
O01L C02Z C02R 122.6(7) . . ?
C039 C02Z C02R 118.3(7) . . ?
F01M C030 C02Q 118.4(7) . . ?
F01M C030 C02X 117.9(7) . . ?
C02Q C030 C02X 123.7(7) . . ?
C03G C031 C02F 120.5(8) . . ?
C03G C031 H03A 119.8 . . ?
C02F C031 H03A 119.8 . . ?
C03L C032 C02I 119.5(8) . . ?
C03L C032 H03B 120.3 . . ?
C02I C032 H03B 120.3 . . ?
C034 C033 C02T 122.2(7) . . ?
C034 C033 H03C 118.9 . . ?
C02T C033 H03C 118.9 . . ?
C033 C034 C02K 118.7(7) . . ?
C033 C034 H03D 120.6 . . ?
C02K C034 H03D 120.6 . . ?
C03T C035 C026 118.5(8) . . ?
C03T C035 H03E 120.7 . . ?
C026 C035 H03E 120.7 . . ?
C03H C036 C027 119.6(8) . . ?
C03H C036 H03F 120.2 . . ?
C027 C036 H03F 120.2 . . ?
C03K C037 C02R 118.6(7) . . ?
C03K C037 H03G 120.7 . . ?
C02R C037 H03G 120.7 . . ?
C03G C038 C02Y 121.2(9) . . ?
C03G C038 F01T 119.9(8) . . ?
C02Y C038 F01T 118.9(8) . . ?
C03J C039 C02Z 122.2(7) . . ?
C03J C039 H03H 118.9 . . ?
C02Z C039 H03H 118.9 . . ?
C03P C03A C02O 118.9(8) . . ?
C03P C03A H03I 120.5 . . ?
C02O C03A H03I 120.5 . . ?
C03Q C03B C02J 119.5(8) . . ?
C03Q C03B H03J 120.3 . . ?
C02J C03B H03J 120.3 . . ?
C03S C03C C02D 122.9(9) . . ?
C03S C03C H03K 118.5 . . ?
C02D C03C H03K 118.5 . . ?
C03Y C03D C028 120.2(8) . . ?
C03Y C03D H03L 119.9 . . ?
C028 C03D H03L 119.9 . . ?
C03F C03E C02A 120.6(8) . . ?
C03F C03E H03M 119.7 . . ?
C02A C03E H03M 119.7 . . ?
C03L C03F C03E 120.3(9) . . ?
C03L C03F H03N 119.9 . . ?
C03E C03F H03N 119.9 . . ?
C038 C03G C031 120.1(8) . . ?
C038 C03G H03O 119.9 . . ?
C031 C03G H03O 119.9 . . ?
C03O C03H F02B 118.6(8) . . ?
C03O C03H C036 121.7(9) . . ?
F02B C03H C036 119.8(8) . . ?
C02P C03I C03O 120.1(8) . . ?
C02P C03I H03P 120.0 . . ?
C03O C03I H03P 120.0 . . ?
C039 C03J C03K 118.3(7) . . ?
C039 C03J H03Q 120.9 . . ?
C03K C03J H03Q 120.9 . . ?
F01V C03K C037 118.7(7) . . ?
F01V C03K C03J 119.3(7) . . ?
C037 C03K C03J 122.1(8) . . ?
C03F C03L C032 122.6(9) . . ?
C03F C03L F020 119.3(9) . . ?
C032 C03L F020 118.1(9) . . ?
C047 C03M C04F 132.1(9) . . ?
C047 C03M O00Y 113.8(7) . . ?
C04F C03M O00Y 113.6(7) . . ?
C040 C03N C02U 121.2(9) . . ?
C040 C03N H03R 119.4 . . ?
C02U C03N H03R 119.4 . . ?
C03H C03O C03I 119.8(8) . . ?
C03H C03O H03S 120.1 . . ?
C03I C03O H03S 120.1 . . ?
C040 C03P F01X 120.6(9) . . ?
C040 C03P C03A 122.9(9) . . ?
F01X C03P C03A 116.5(9) . . ?
C03B C03Q C03Y 125.1(8) . . ?
C03B C03Q F01Y 118.9(8) . . ?
C03Y C03Q F01Y 115.9(8) . . ?
O01I C03R C04H 110.9(8) . . ?
O01I C03R C045 111.9(7) . . ?
C04H C03R C045 112.8(10) . . ?
O01I C03R H03T 106.9 . . ?
C04H C03R H03T 106.9 . . ?
C045 C03R H03T 106.9 . . ?
C03T C03S C03C 120.0(9) . . ?
C03T C03S H03U 120.0 . . ?
C03C C03S H03U 120.0 . . ?
C03S C03T F01W 118.7(8) . . ?
C03S C03T C035 122.2(9) . . ?
F01W C03T C035 119.1(9) . . ?
C049 C03U H03V 109.5 . . ?
C049 C03U H03W 109.5 . . ?
H03V C03U H03W 109.5 . . ?
C049 C03U H03X 109.5 . . ?
H03V C03U H03X 109.5 . . ?
H03W C03U H03X 109.5 . . ?
O01H C03V C048 108.4(8) . . ?
O01H C03V C04I 107.3(8) . . ?
C048 C03V C04I 113.9(10) . . ?
O01H C03V H03Y 109.0 . . ?
C048 C03V H03Y 109.0 . . ?
C04I C03V H03Y 109.0 . . ?
C041 C03W H03Z 109.5 . . ?
C041 C03W H04A 109.5 . . ?
H03Z C03W H04A 109.5 . . ?
C041 C03W H04B 109.5 . . ?
H03Z C03W H04B 109.5 . . ?
H04A C03W H04B 109.5 . . ?
O01C C03X C04C 115.8(7) . . ?
O01C C03X C03Z 110.4(7) . . ?
C04C C03X C03Z 113.9(9) . . ?
O01C C03X H04C 105.2 . . ?
C04C C03X H04C 105.2 . . ?
C03Z C03X H04C 105.2 . . ?
C03D C03Y C03Q 116.5(8) . . ?
C03D C03Y H04D 121.7 . . ?
C03Q C03Y H04D 121.7 . . ?
C03X C03Z H04E 109.5 . . ?
C03X C03Z H04F 109.5 . . ?
H04E C03Z H04F 109.5 . . ?
C03X C03Z H04G 109.5 . . ?
H04E C03Z H04G 109.5 . . ?
H04F C03Z H04G 109.5 . . ?
C03P C040 C03N 119.0(8) . . ?
C03P C040 H04H 120.5 . . ?
C03N C040 H04H 120.5 . . ?
C16 C041 O00W 120.4(9) . . ?
C16 C041 C03W 126.5(10) . . ?
O00W C041 C03W 112.5(7) . . ?
C04T C042 O029 111.4(13) . . ?
C04T C042 C04G 120.4(16) . . ?
O029 C042 C04G 106.6(11) . . ?
C04T C042 H04I 105.8 . . ?
O029 C042 H04I 105.8 . . ?
C04G C042 H04I 105.8 . . ?
C04N C043 C04M 107.6(15) . . ?
C04N C043 O01K 109.5(14) . . ?
C04M C043 O01K 107.9(12) . . ?
C04D C044 O01G 117.0(11) . . ?
C04D C044 C100 90.4(15) . . ?
O01G C044 C100 93.3(12) . . ?
C04D C044 H04J 116.8 . . ?
O01G C044 H04J 116.8 . . ?
C100 C044 H04J 116.8 . . ?
C03R C045 H04K 109.5 . . ?
C03R C045 H04L 109.5 . . ?
H04K C045 H04L 109.5 . . ?
C03R C045 H04M 109.5 . . ?
H04K C045 H04M 109.5 . . ?
H04L C045 H04M 109.5 . . ?
O01O C046 C04B 113.8(10) . . ?
O01O C046 C15 109.3(11) . . ?
C04B C046 C15 112.5(11) . . ?
O01O C046 H04N 106.9 . . ?
C04B C046 H04N 106.9 . . ?
C15 C046 H04N 106.9 . . ?
C03M C047 H04O 109.5 . . ?
C03M C047 H04P 109.5 . . ?
H04O C047 H04P 109.5 . . ?
C03M C047 H04Q 109.5 . . ?
H04O C047 H04Q 109.5 . . ?
H04P C047 H04Q 109.5 . . ?
C03V C048 H04R 109.5 . . ?
C03V C048 H04S 109.5 . . ?
H04R C048 H04S 109.5 . . ?
C03V C048 H04T 109.5 . . ?
H04R C048 H04T 109.5 . . ?
H04S C048 H04T 109.5 . . ?
C04R C049 C03U 128.2(10) . . ?
C04R C049 O01R 119.6(11) . . ?
C03U C049 O01R 110.3(8) . . ?
C04J C04A H04U 109.5 . . ?
C04J C04A H04V 109.5 . . ?
H04U C04A H04V 109.5 . . ?
C04J C04A H04W 109.5 . . ?
H04U C04A H04W 109.5 . . ?
H04V C04A H04W 109.5 . . ?
C046 C04B H04X 109.5 . . ?
C046 C04B H04Y 109.5 . . ?
H04X C04B H04Y 109.5 . . ?
C046 C04B H04Z 109.5 . . ?
H04X C04B H04Z 109.5 . . ?
H04Y C04B H04Z 109.5 . . ?
C03X C04C H05A 109.5 . . ?
C03X C04C H05B 109.5 . . ?
H05A C04C H05B 109.5 . . ?
C03X C04C H05C 109.5 . . ?
H05A C04C H05C 109.5 . . ?
H05B C04C H05C 109.5 . . ?
C044 C04D H05D 109.5 . . ?
C044 C04D H05E 109.5 . . ?
H05D C04D H05E 109.5 . . ?
C044 C04D H05F 109.5 . . ?
H05D C04D H05F 109.5 . . ?
H05E C04D H05F 109.5 . . ?
C3 C04E O01S 112.6(11) . . ?
C3 C04E C04Q 134.5(15) . . ?
O01S C04E C04Q 105.1(11) . . ?
C3 C04E H05G 99.1 . . ?
O01S C04E H05G 99.1 . . ?
C04Q C04E H05G 99.1 . . ?
C03M C04F H05H 109.5 . . ?
C03M C04F H05I 109.5 . . ?
H05H C04F H05I 109.5 . . ?
C03M C04F H05J 109.5 . . ?
H05H C04F H05J 109.5 . . ?
H05I C04F H05J 109.5 . . ?
C042 C04G H05K 109.5 . . ?
C042 C04G H05L 109.5 . . ?
H05K C04G H05L 109.5 . . ?
C042 C04G H05M 109.5 . . ?
H05K C04G H05M 109.5 . . ?
H05L C04G H05M 109.5 . . ?
C03R C04H H05N 109.5 . . ?
C03R C04H H05O 109.5 . . ?
H05N C04H H05O 109.5 . . ?
C03R C04H H05P 109.5 . . ?
H05N C04H H05P 109.5 . . ?
H05O C04H H05P 109.5 . . ?
C03V C04I H05Q 109.5 . . ?
C03V C04I H05R 109.5 . . ?
H05Q C04I H05R 109.5 . . ?
C03V C04I H05S 109.5 . . ?
H05Q C04I H05S 109.5 . . ?
H05R C04I H05S 109.5 . . ?
C04L C04J O024 120.4(13) . . ?
C04L C04J C04A 117.5(12) . . ?
O024 C04J C04A 115.5(12) . . ?
C04U C04K C04S 122.3(13) . . ?
C04U C04K O01Q 116.4(14) . . ?
C04S C04K O01Q 113.9(13) . . ?
C04J C04L H05T 109.5 . . ?
C04J C04L H05U 109.5 . . ?
H05T C04L H05U 109.5 . . ?
C04J C04L H05V 109.5 . . ?
H05T C04L H05V 109.5 . . ?
H05U C04L H05V 109.5 . . ?
C043 C04M H05W 109.5 . . ?
C043 C04M H05X 109.5 . . ?
H05W C04M H05X 109.5 . . ?
C043 C04M H05Y 109.5 . . ?
H05W C04M H05Y 109.5 . . ?
H05X C04M H05Y 109.5 . . ?
C043 C04N H05Z 109.5 . . ?
C043 C04N H06A 109.5 . . ?
H05Z C04N H06A 109.5 . . ?
C043 C04N H06B 109.5 . . ?
H05Z C04N H06B 109.5 . . ?
H06A C04N H06B 109.5 . . ?
C04P C04O C2 127.4(17) . . ?
C04P C04O O019 126.6(16) . . ?
C2 C04O O019 105.9(18) . . ?
C04O C04P H06C 109.5 . . ?
C04O C04P H06D 109.5 . . ?
H06C C04P H06D 109.5 . . ?
C04O C04P H06E 109.5 . . ?
H06C C04P H06E 109.5 . . ?
H06D C04P H06E 109.5 . . ?
C04E C04Q H06F 109.5 . . ?
C04E C04Q H06G 109.5 . . ?
H06F C04Q H06G 109.5 . . ?
C04E C04Q H06H 109.5 . . ?
H06F C04Q H06H 109.5 . . ?
H06G C04Q H06H 109.5 . . ?
C049 C04R H06I 109.5 . . ?
C049 C04R H06J 109.5 . . ?
H06I C04R H06J 109.5 . . ?
C049 C04R H06K 109.5 . . ?
H06I C04R H06K 109.5 . . ?
H06J C04R H06K 109.5 . . ?
C04K C04S H06L 109.5 . . ?
C04K C04S H06M 109.5 . . ?
H06L C04S H06M 109.5 . . ?
C04K C04S H06N 109.5 . . ?
H06L C04S H06N 109.5 . . ?
H06M C04S H06N 109.5 . . ?
C042 C04T H06O 109.5 . . ?
C042 C04T H06P 109.5 . . ?
H06O C04T H06P 109.5 . . ?
C042 C04T H06Q 109.5 . . ?
H06O C04T H06Q 109.5 . . ?
H06P C04T H06Q 109.5 . . ?
C04K C04U H06R 109.5 . . ?
C04K C04U H06S 109.5 . . ?
H06R C04U H06S 109.5 . . ?
C04K C04U H06T 109.5 . . ?
H06R C04U H06T 109.5 . . ?
H06S C04U H06T 109.5 . . ?
C046 C15 H15A 109.5 . . ?
C046 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C046 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C041 C16 H16A 109.5 . . ?
C041 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C041 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C04E C3 H3A 109.5 . . ?
C04E C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C04E C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C04O C2 H2A 109.5 . . ?
C04O C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C04O C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C044 C100 C100 147(2) . 2_676 ?
C044 C100 H10B 109.2 . . ?
C100 C100 H10B 87.9 2_676 . ?
C044 C100 H10C 108.7 . . ?
C100 C100 H10C 90.5 2_676 . ?
H10B C100 H10C 109.5 . . ?

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
C034 H03D O00T 0.93 2.55 3.414(9) 154.5 2_665
C03B H03J O01S 0.93 2.55 3.352(10) 144.3 .
C03U H03V O01P 0.96 2.63 3.399(10) 137.6 .
C045 H04M O00U 0.96 2.59 3.161(11) 118.1 .
C04H H05N F01M 0.96 2.57 3.204(12) 123.8 2_565
C04I H05Q F01W 0.96 2.53 3.418(12) 153.7 2_675
C04R H06J F02B 0.96 2.33 3.133(17) 140.5 1_545

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.088


# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.094 0.211 0.159 428.9 -5.3
2 0.094 0.789 0.841 428.8 -5.1
3 0.096 0.402 0.689 19.4 0.8
4 0.288 0.087 0.669 41.4 1.1
5 0.250 0.250 0.046 6.8 0.1
6 0.711 0.913 0.331 41.1 0.9
7 0.750 0.750 0.954 6.7 0.1
8 0.904 0.598 0.311 20.5 0.5
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_PTC-96
_database_code_depnum_ccdc_archive 'CCDC 1587455'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C113 H260 O55 Ti14'
_chemical_formula_weight         3169.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.9695(5)
_cell_length_b                   17.8839(3)
_cell_length_c                   26.0900(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.239(2)
_cell_angle_gamma                90
_cell_volume                     13724.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26767
_cell_measurement_theta_min      4.2620
_cell_measurement_theta_max      74.5070

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             6744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    7.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.26507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55814
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.567
_diffrn_reflns_theta_max         74.826
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             27215
_reflns_number_gt                21150
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1778P)²+1.2252P] 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         27215
_refine_ls_number_parameters     1680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2498
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.24910(3) 0.17807(5) 0.09286(3) 0.01654(18) Uani 1 1 d . . . . .
Ti2 Ti 0.15985(3) 0.11826(5) -0.01618(3) 0.01584(18) Uani 1 1 d . . . . .
Ti3 Ti 0.14663(3) -0.01073(5) -0.21086(3) 0.01698(18) Uani 1 1 d . . . . .
Ti4 Ti 0.19092(3) -0.08321(5) 0.01285(3) 0.01624(18) Uani 1 1 d . . . . .
Ti5 Ti 0.43040(3) 0.15775(5) 0.08417(3) 0.01701(18) Uani 1 1 d . . . . .
Ti6 Ti 0.13236(3) -0.02768(5) -0.09350(3) 0.01572(18) Uani 1 1 d . . . . .
Ti7 Ti 0.29074(3) -0.01758(5) 0.10292(3) 0.01660(18) Uani 1 1 d . . . . .
Ti8 Ti 0.20524(3) -0.12913(5) -0.10472(3) 0.01691(18) Uani 1 1 d . . . . .
Ti9 Ti 0.33024(3) 0.26477(5) 0.05465(3) 0.01764(18) Uani 1 1 d . . . . .
Ti10 Ti 0.34699(3) 0.13774(5) 0.13316(3) 0.01634(18) Uani 1 1 d . . . . .
Ti11 Ti 0.51676(3) 0.23248(5) 0.15969(4) 0.02072(19) Uani 1 1 d . . . . .
Ti12 Ti 0.43263(3) 0.34386(5) 0.13926(4) 0.02058(19) Uani 1 1 d . . . . .
Ti13 Ti 0.07684(3) -0.08912(5) -0.30689(3) 0.01987(19) Uani 1 1 d . . . . .
Ti14 Ti 0.12324(3) -0.20992(5) -0.21572(4) 0.02160(19) Uani 1 1 d . . . . .
O4AA O 0.28935(10) 0.09119(19) 0.10678(13) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.15883(10) -0.11724(19) -0.06643(14) 0.0189(7) Uani 1 1 d . . . . .
O3 O 0.13263(10) 0.09063(19) -0.10368(13) 0.0179(7) Uani 1 1 d . . . . .
O4 O 0.41846(10) 0.0453(2) 0.08146(13) 0.0192(7) Uani 1 1 d . . . . .
O5 O 0.14989(11) 0.2170(2) -0.04471(14) 0.0212(7) Uani 1 1 d . . . . .
O6 O 0.10642(11) 0.1135(2) -0.00376(14) 0.0200(7) Uani 1 1 d . . . . .
O7 O 0.26993(10) 0.1932(2) 0.01873(13) 0.0189(7) Uani 1 1 d . . . . .
O8 O 0.17506(11) -0.03503(19) -0.13522(14) 0.0193(7) Uani 1 1 d . . . . .
O9 O 0.12971(11) -0.10635(19) -0.23722(13) 0.0193(7) Uani 1 1 d . . . . .
O10 O 0.09130(11) -0.0275(2) -0.17518(13) 0.0181(7) Uani 1 1 d . . . . .
O11 O 0.09916(11) 0.0149(2) -0.28080(14) 0.0216(7) Uani 1 1 d . . . . .
O12 O 0.41812(11) 0.1451(2) 0.16382(13) 0.0201(7) Uani 1 1 d . . . . .
O13 O 0.25865(11) -0.1138(2) -0.12192(14) 0.0208(7) Uani 1 1 d . . . . .
O14 O 0.37426(11) 0.3255(2) 0.08575(14) 0.0218(7) Uani 1 1 d . . . . .
O15 O 0.21860(11) 0.1238(2) -0.04163(14) 0.0203(7) Uani 1 1 d . . . . .
O16 O 0.07143(11) -0.1951(2) -0.28600(14) 0.0220(7) Uani 1 1 d . . . . .
O17 O 0.32861(11) 0.2723(2) -0.01811(14) 0.0215(7) Uani 1 1 d . . . . .
O18 O 0.23154(10) -0.04295(19) 0.07098(13) 0.0173(6) Uani 1 1 d . . . . .
O19 O 0.07501(11) -0.0363(2) -0.08375(13) 0.0195(7) Uani 1 1 d . . . . .
O20 O 0.19529(11) 0.0070(2) -0.22939(14) 0.0218(7) Uani 1 1 d . . . . .
O21 O 0.36598(10) 0.17143(19) 0.07174(13) 0.0176(6) Uani 1 1 d . . . . .
O22 O 0.45083(10) 0.2501(2) 0.11410(14) 0.0201(7) Uani 1 1 d . . . . .
O23 O 0.23702(11) 0.1830(2) 0.15479(14) 0.0209(7) Uani 1 1 d . . . . .
O24 O 0.13963(11) 0.0973(2) -0.18596(14) 0.0198(7) Uani 1 1 d . . . . .
O25 O 0.27961(11) 0.3428(2) 0.04472(15) 0.0224(7) Uani 1 1 d . . . . .
O26 O 0.03812(11) -0.0675(2) -0.24827(14) 0.0227(7) Uani 1 1 d . . . . .
O27 O 0.31378(10) 0.22517(19) 0.11757(14) 0.0187(7) Uani 1 1 d . . . . .
O28 O 0.19716(10) 0.13564(19) 0.05227(13) 0.0177(6) Uani 1 1 d . . . . .
O29 O 0.29414(11) 0.0036(2) 0.02397(14) 0.0200(7) Uani 1 1 d . . . . .
O30 O 0.16472(10) 0.00985(19) -0.02382(14) 0.0189(7) Uani 1 1 d . . . . .
O31 O 0.49623(11) 0.1346(2) 0.12164(14) 0.0204(7) Uani 1 1 d . . . . .
O32 O 0.11099(13) -0.1055(2) -0.34967(15) 0.0261(8) Uani 1 1 d . . . . .
O33 O 0.24150(10) -0.06844(19) -0.03176(13) 0.0176(6) Uani 1 1 d . . . . .
O34 O 0.43370(11) 0.1724(2) 0.01845(14) 0.0216(7) Uani 1 1 d . . . . .
O35 O 0.48472(11) 0.1848(2) 0.21788(14) 0.0222(7) Uani 1 1 d . . . . .
O36 O 0.54332(12) 0.2672(2) 0.11219(16) 0.0296(8) Uani 1 1 d . . . . .
O37 O 0.21735(11) -0.1885(2) 0.02329(14) 0.0214(7) Uani 1 1 d . . . . .
O38 O 0.23155(11) -0.2176(2) -0.05338(14) 0.0223(7) Uani 1 1 d . . . . .
O39 O 0.35330(11) 0.1277(2) 0.20593(15) 0.0237(7) Uani 1 1 d . . . . .
O40 O 0.49980(11) 0.3295(2) 0.18434(15) 0.0254(8) Uani 1 1 d . . . . .
O41 O 0.02206(12) -0.0784(2) -0.35609(15) 0.0274(8) Uani 1 1 d . . . . .
O42 O 0.17642(11) -0.18771(19) -0.15659(14) 0.0200(7) Uani 1 1 d . . . . .
O43 O 0.36160(11) 0.0259(2) 0.11564(14) 0.0194(7) Uani 1 1 d . . . . .
O44 O 0.22743(11) 0.2852(2) 0.07361(14) 0.0213(7) Uani 1 1 d . . . . .
O45 O 0.14531(11) -0.1047(2) 0.03756(14) 0.0204(7) Uani 1 1 d . . . . .
O46 O 0.56772(11) 0.2066(2) 0.21231(15) 0.0261(8) Uani 1 1 d . . . . .
O47 O 0.29365(12) -0.0328(2) 0.17132(15) 0.0242(7) Uani 1 1 d . . . . .
O48 O 0.32090(11) -0.1086(2) 0.09770(15) 0.0219(7) Uani 1 1 d . . . . .
O49 O 0.08697(14) -0.2305(3) -0.17635(17) 0.0401(11) Uani 1 1 d . . . . .
O50 O 0.15613(15) 0.3574(2) 0.07736(19) 0.0364(10) Uani 1 1 d . . . . .
H50 H 0.1702 0.3185 0.0776 0.055 Uiso 1 1 calc R U . . .
C51 C 0.03208(15) -0.0447(3) -0.1125(2) 0.0193(9) Uani 1 1 d . . . . .
C52 C 0.33830(16) 0.0319(3) -0.0488(2) 0.0221(10) Uani 1 1 d . . . . .
H52 H 0.3449 0.0601 -0.0173 0.027 Uiso 1 1 calc R U . . .
C53 C 0.05022(15) -0.0497(3) -0.20028(19) 0.0195(9) Uani 1 1 d . . . . .
C54 C 0.52092(17) 0.0546(3) 0.0610(2) 0.0278(11) Uani 1 1 d . . . . .
H54A H 0.4904 0.0370 0.0450 0.042 Uiso 1 1 calc R U . . .
H54B H 0.5419 0.0156 0.0599 0.042 Uiso 1 1 calc R U . . .
H54C H 0.5261 0.0973 0.0414 0.042 Uiso 1 1 calc R U . . .
C55 C 0.01725(16) -0.0523(3) -0.1693(2) 0.0203(9) Uani 1 1 d . . . . .
C56 C 0.38907(15) 0.0020(3) 0.09116(19) 0.0185(9) Uani 1 1 d . . . . .
C57 C 0.43098(16) 0.1453(3) 0.25875(19) 0.0175(9) Uani 1 1 d . . . . .
C58 C 0.14424(15) 0.2501(3) -0.0915(2) 0.0207(10) Uani 1 1 d . . . . .
C59 C 0.40612(18) 0.1138(3) 0.3504(2) 0.0284(11) Uani 1 1 d . . . . .
H59 H 0.3978 0.1027 0.3808 0.034 Uiso 1 1 calc R U . . .
C60 C 0.25279(15) 0.1655(3) -0.02889(18) 0.0163(9) Uani 1 1 d . . . . .
O61 O 0.44032(15) 0.4301(2) 0.1113(2) 0.0467(12) Uani 1 1 d . . . . .
C62 C 0.31983(16) -0.0550(3) -0.1415(2) 0.0249(11) Uani 1 1 d . . . . .
H62 H 0.3145 -0.0847 -0.1721 0.030 Uiso 1 1 calc R U . . .
O63 O 0.14751(18) -0.2899(3) -0.2357(2) 0.0521(14) Uani 1 1 d . . . . .
C64 C 0.21017(16) 0.4049(3) 0.03541(19) 0.0211(10) Uani 1 1 d . . . . .
C65 C 0.44603(15) 0.1603(3) 0.2118(2) 0.0197(9) Uani 1 1 d . . . . .
C66 C 0.13941(19) 0.3667(3) -0.1405(2) 0.0277(11) Uani 1 1 d . . . . .
H66 H 0.1389 0.4187 -0.1407 0.033 Uiso 1 1 calc R U . . .
C67 C 0.27342(15) 0.1837(3) -0.0717(2) 0.0203(10) Uani 1 1 d . . . . .
C68 C 0.46304(16) 0.1485(3) 0.3105(2) 0.0224(10) Uani 1 1 d . . . . .
H68 H 0.4928 0.1622 0.3141 0.027 Uiso 1 1 calc R U . . .
C69 C 0.38790(14) -0.0758(3) 0.0741(2) 0.0190(9) Uani 1 1 d . . . . .
C70 C 0.35507(15) -0.1266(3) 0.0796(2) 0.0209(10) Uani 1 1 d . . . . .
C71 C 0.27805(15) -0.0281(3) -0.02000(18) 0.0176(9) Uani 1 1 d . . . . .
C72 C 0.30940(15) 0.2357(3) -0.06411(19) 0.0177(9) Uani 1 1 d . . . . .
C73 C 0.35754(18) -0.2013(3) 0.0640(2) 0.0294(11) Uani 1 1 d . . . . .
H73 H 0.3366 -0.2358 0.0687 0.035 Uiso 1 1 calc R U . . .
C74 C 0.06413(16) 0.1477(3) -0.0078(2) 0.0246(11) Uani 1 1 d . . . . .
H74 H 0.0450 0.1107 0.0025 0.030 Uiso 1 1 calc R U . . .
C75 C 0.14371(17) 0.3285(3) -0.0929(2) 0.0245(10) Uani 1 1 d . . . . .
H75 H 0.1463 0.3552 -0.0615 0.029 Uiso 1 1 calc R U . . .
C76 C 0.38549(16) 0.1286(3) 0.25371(19) 0.0195(9) Uani 1 1 d . . . . .
C77 C 0.29264(15) -0.0633(3) -0.1078(2) 0.0211(10) Uani 1 1 d . . . . .
C78 C 0.25500(15) 0.1493(3) -0.1225(2) 0.0221(10) Uani 1 1 d . . . . .
H78 H 0.2317 0.1146 -0.1273 0.026 Uiso 1 1 calc R U . . .
O79 O 0.28621(19) -0.3284(3) -0.0521(2) 0.0520(13) Uani 1 1 d . . . . .
H79 H 0.2718 -0.2904 -0.0643 0.078 Uiso 1 1 calc R U . . .
C80 C 0.30249(15) -0.0200(3) -0.0606(2) 0.0188(9) Uani 1 1 d . . . . .
O81 O 0.41214(15) 0.3492(4) 0.19504(18) 0.0541(15) Uani 1 1 d . . . . .
C82 C 0.27040(19) 0.1656(3) -0.1648(2) 0.0293(11) Uani 1 1 d . . . . .
H82 H 0.2577 0.1424 -0.1980 0.035 Uiso 1 1 calc R U . . .
C83 C 0.14245(19) 0.4727(3) 0.0331(2) 0.0288(11) Uani 1 1 d . . . . .
H83 H 0.1166 0.4775 0.0436 0.035 Uiso 1 1 calc R U . . .
C84 C 0.1358(2) 0.3281(3) -0.1879(2) 0.0301(12) Uani 1 1 d . . . . .
H84 H 0.1332 0.3540 -0.2196 0.036 Uiso 1 1 calc R U . . .
C85 C 0.23366(15) -0.2312(3) -0.0047(2) 0.0200(9) Uani 1 1 d . . . . .
C86 C 0.11615(16) -0.0697(3) 0.0633(2) 0.0235(10) Uani 1 1 d . . . . .
H86 H 0.1073 -0.0203 0.0470 0.028 Uiso 1 1 calc R U . . .
C87 C -0.00103(16) -0.0482(3) -0.0863(2) 0.0217(10) Uani 1 1 d . . . . .
H87 H 0.0078 -0.0429 -0.0490 0.026 Uiso 1 1 calc R U . . .
C88 C 0.24157(16) 0.3406(3) 0.0521(2) 0.0207(10) Uani 1 1 d . . . . .
C89 C 0.52362(18) 0.0124(3) 0.1539(2) 0.0305(12) Uani 1 1 d . . . . .
H89A H 0.5284 0.0300 0.1900 0.046 Uiso 1 1 calc R U . . .
H89B H 0.5460 -0.0249 0.1541 0.046 Uiso 1 1 calc R U . . .
H89C H 0.4938 -0.0090 0.1401 0.046 Uiso 1 1 calc R U . . .
C90 C 0.22971(18) -0.0913(4) -0.2651(3) 0.0352(13) Uani 1 1 d . . . . .
H90A H 0.2374 -0.1159 -0.2307 0.053 Uiso 1 1 calc R U . . .
H90B H 0.2524 -0.1023 -0.2820 0.053 Uiso 1 1 calc R U . . .
H90C H 0.2006 -0.1087 -0.2875 0.053 Uiso 1 1 calc R U . . .
C91 C 0.15276(19) 0.5271(3) 0.0018(2) 0.0316(12) Uani 1 1 d . . . . .
H91 H 0.1334 0.5678 -0.0092 0.038 Uiso 1 1 calc R U . . .
C92 C 0.30557(19) 0.2176(3) -0.1578(2) 0.0287(11) Uani 1 1 d . . . . .
H92 H 0.3160 0.2296 -0.1866 0.034 Uiso 1 1 calc R U . . .
C93 C 0.13745(14) 0.1286(3) -0.14357(19) 0.0178(9) Uani 1 1 d . . . . .
C94 C 0.32473(17) 0.2513(3) -0.1080(2) 0.0235(10) Uani 1 1 d . . . . .
H94 H 0.3484 0.2852 -0.1037 0.028 Uiso 1 1 calc R U . . .
C95 C 0.17034(18) 0.4102(3) 0.0492(2) 0.0256(11) Uani 1 1 d . . . . .
C96 C -0.06056(16) -0.0682(4) -0.1700(2) 0.0299(12) Uani 1 1 d . . . . .
H96 H -0.0911 -0.0765 -0.1889 0.036 Uiso 1 1 calc R U . . .
C97 C 0.13601(17) 0.2511(3) -0.1876(2) 0.0250(10) Uani 1 1 d . . . . .
H97 H 0.1337 0.2254 -0.2193 0.030 Uiso 1 1 calc R U . . .
C98 C 0.13963(15) 0.2110(3) -0.1406(2) 0.0189(9) Uani 1 1 d . . . . .
C99 C 0.25642(16) -0.3014(3) 0.0204(2) 0.0236(10) Uani 1 1 d . . . . .
C100 C 0.2766(2) -0.3865(4) 0.0959(3) 0.0420(15) Uani 1 1 d . . . . .
H100 H 0.2745 -0.4016 0.1292 0.050 Uiso 1 1 calc R U . . .
C101 C 0.1248(2) -0.1438(4) -0.3890(2) 0.0326(12) Uani 1 1 d . . . . .
H101 H 0.1480 -0.1137 -0.3978 0.039 Uiso 1 1 calc R U . . .
C102 C 0.52786(16) 0.0765(3) 0.1188(2) 0.0233(10) Uani 1 1 d . . . . .
H102 H 0.5587 0.0968 0.1335 0.028 Uiso 1 1 calc R U . . .
C103 C 0.58848(19) 0.1660(4) 0.2609(2) 0.0317(12) Uani 1 1 d . . . . .
H103 H 0.5659 0.1315 0.2668 0.038 Uiso 1 1 calc R U . . .
C105 C 0.44683(18) 0.2993(3) -0.0065(2) 0.0259(10) Uani 1 1 d . . . . .
H10A H 0.4147 0.3047 -0.0237 0.039 Uiso 1 1 calc R U . . .
H10B H 0.4629 0.3285 -0.0255 0.039 Uiso 1 1 calc R U . . .
H10C H 0.4546 0.3165 0.0302 0.039 Uiso 1 1 calc R U . . .
C106 C 0.22769(16) -0.0069(3) -0.2570(2) 0.0259(11) Uani 1 1 d . . . . .
H106 H 0.2576 0.0111 -0.2350 0.031 Uiso 1 1 calc R U . . .
C107 C 0.42089(18) -0.1011(3) 0.0510(3) 0.0299(12) Uani 1 1 d . . . . .
H107 H 0.4424 -0.0675 0.0465 0.036 Uiso 1 1 calc R U . . .
C108 C 0.45137(17) 0.1319(3) 0.3562(2) 0.0266(11) Uani 1 1 d . . . . .
H108 H 0.4732 0.1328 0.3901 0.032 Uiso 1 1 calc R U . . .
C109 C 0.25472(18) -0.3223(3) 0.0716(2) 0.0273(11) Uani 1 1 d . . . . .
H109 H 0.2389 -0.2930 0.0892 0.033 Uiso 1 1 calc R U . . .
C110 C 0.37368(16) 0.1121(3) 0.3000(2) 0.0217(10) Uani 1 1 d . . . . .
H110 H 0.3438 0.0999 0.2968 0.026 Uiso 1 1 calc R U . . .
C111 C 0.1456(2) -0.2179(4) -0.3671(3) 0.0449(16) Uani 1 1 d . . . . .
H11A H 0.1713 -0.2098 -0.3355 0.067 Uiso 1 1 calc R U . . .
H11B H 0.1553 -0.2433 -0.3940 0.067 Uiso 1 1 calc R U . . .
H11C H 0.1234 -0.2479 -0.3578 0.067 Uiso 1 1 calc R U . . .
C112 C 0.45992(17) 0.2181(3) -0.0071(2) 0.0260(11) Uani 1 1 d . . . . .
H112 H 0.4921 0.2132 0.0140 0.031 Uiso 1 1 calc R U . . .
C113 C 0.0492(2) 0.1210(4) -0.2886(3) 0.0395(14) Uani 1 1 d . . . . .
H11D H 0.0219 0.0933 -0.3057 0.059 Uiso 1 1 calc R U . . .
H11E H 0.0449 0.1723 -0.2998 0.059 Uiso 1 1 calc R U . . .
H11F H 0.0561 0.1181 -0.2501 0.059 Uiso 1 1 calc R U . . .
C114 C 0.22062(18) 0.4613(3) 0.0036(2) 0.0285(11) Uani 1 1 d . . . . .
H114 H 0.2471 0.4578 -0.0059 0.034 Uiso 1 1 calc R U . . .
C115 C 0.07404(17) -0.1171(3) 0.0538(2) 0.0305(12) Uani 1 1 d . . . . .
H11G H 0.0599 -0.1240 0.0157 0.046 Uiso 1 1 calc R U . . .
H11H H 0.0532 -0.0926 0.0688 0.046 Uiso 1 1 calc R U . . .
H11I H 0.0823 -0.1649 0.0708 0.046 Uiso 1 1 calc R U . . .
C116 C 0.4203(2) 0.5586(4) 0.1116(3) 0.0460(16) Uani 1 1 d . . . . .
H11J H 0.4048 0.5480 0.1373 0.069 Uiso 1 1 calc R U . . .
H11K H 0.4056 0.5995 0.0890 0.069 Uiso 1 1 calc R U . . .
H11L H 0.4513 0.5717 0.1303 0.069 Uiso 1 1 calc R U . . .
C117 C 0.3901(2) -0.2245(3) 0.0419(3) 0.0385(14) Uani 1 1 d . . . . .
H117 H 0.3910 -0.2740 0.0314 0.046 Uiso 1 1 calc R U . . .
C118 C 0.1919(2) 0.5223(3) -0.0138(3) 0.0328(12) Uani 1 1 d . . . . .
H118 H 0.1986 0.5591 -0.0353 0.039 Uiso 1 1 calc R U . . .
C119 C 0.45371(19) 0.1882(3) -0.0631(2) 0.0290(11) Uani 1 1 d . . . . .
H11M H 0.4636 0.1371 -0.0607 0.043 Uiso 1 1 calc R U . . .
H11N H 0.4714 0.2176 -0.0800 0.043 Uiso 1 1 calc R U . . .
H11O H 0.4222 0.1910 -0.0841 0.043 Uiso 1 1 calc R U . . .
C120 C 0.2131(2) 0.0346(4) -0.3101(3) 0.0411(15) Uani 1 1 d . . . . .
H12A H 0.1837 0.0172 -0.3316 0.062 Uiso 1 1 calc R U . . .
H12B H 0.2347 0.0257 -0.3290 0.062 Uiso 1 1 calc R U . . .
H12C H 0.2117 0.0872 -0.3034 0.062 Uiso 1 1 calc R U . . .
C121 C 0.28178(18) -0.3436(3) -0.0047(2) 0.0270(11) Uani 1 1 d . . . . .
C122 C -0.04616(16) -0.0593(3) -0.1142(2) 0.0247(11) Uani 1 1 d . . . . .
H122 H -0.0673 -0.0609 -0.0956 0.030 Uiso 1 1 calc R U . . .
C123 C 0.4220(2) -0.1732(4) 0.0352(3) 0.0425(16) Uani 1 1 d . . . . .
H123 H 0.4439 -0.1885 0.0199 0.051 Uiso 1 1 calc R U . . .
C124 C 0.4192(2) 0.4906(4) 0.0773(3) 0.0435(15) Uani 1 1 d . . . . .
H124 H 0.3874 0.4775 0.0588 0.052 Uiso 1 1 calc R U . . .
C125 C 0.08824(18) 0.0882(3) -0.3048(2) 0.0254(10) Uani 1 1 d . . . . .
H125 H 0.1149 0.1205 -0.2903 0.031 Uiso 1 1 calc R U . . .
C126 C -0.02485(18) -0.0797(4) -0.3848(3) 0.0353(13) Uani 1 1 d . . . . .
H126 H -0.0385 -0.1215 -0.3711 0.042 Uiso 1 1 calc R U . . .
C127 C -0.02818(17) -0.0645(3) -0.1970(2) 0.0268(11) Uani 1 1 d . . . . .
H127 H -0.0373 -0.0704 -0.2343 0.032 Uiso 1 1 calc R U . . .
C128 C 0.35449(17) -0.0029(3) -0.1295(2) 0.0272(11) Uani 1 1 d . . . . .
H128 H 0.3719 0.0026 -0.1525 0.033 Uiso 1 1 calc R U . . .
C129 C 0.03291(18) -0.2441(3) -0.3109(2) 0.0289(11) Uani 1 1 d . . . . .
H129 H 0.0213 -0.2318 -0.3494 0.035 Uiso 1 1 calc R U . . .
C130 C -0.0050(2) -0.2307(4) -0.2866(2) 0.0372(14) Uani 1 1 d . . . . .
H13A H 0.0039 -0.2497 -0.2504 0.056 Uiso 1 1 calc R U . . .
H13B H -0.0321 -0.2559 -0.3079 0.056 Uiso 1 1 calc R U . . .
H13C H -0.0109 -0.1780 -0.2862 0.056 Uiso 1 1 calc R U . . .
C131 C 0.6276(3) 0.1201(6) 0.2541(3) 0.059(2) Uani 1 1 d . . . . .
H13D H 0.6162 0.0856 0.2248 0.089 Uiso 1 1 calc R U . . .
H13E H 0.6419 0.0930 0.2868 0.089 Uiso 1 1 calc R U . . .
H13F H 0.6494 0.1529 0.2465 0.089 Uiso 1 1 calc R U . . .
C132 C 0.1427(2) -0.0596(4) 0.1229(2) 0.0358(13) Uani 1 1 d . . . . .
H13G H 0.1529 -0.1075 0.1387 0.054 Uiso 1 1 calc R U . . .
H13H H 0.1235 -0.0370 0.1411 0.054 Uiso 1 1 calc R U . . .
H13I H 0.1685 -0.0279 0.1263 0.054 Uiso 1 1 calc R U . . .
C133 C 0.2235(3) 0.1035(5) 0.2210(3) 0.056(2) Uani 1 1 d . . . . .
H13J H 0.2362 0.0613 0.2081 0.083 Uiso 1 1 calc R U . . .
H13K H 0.2009 0.0866 0.2366 0.083 Uiso 1 1 calc R U . . .
H13L H 0.2471 0.1294 0.2479 0.083 Uiso 1 1 calc R U . . .
C134 C 0.0775(2) 0.0846(4) -0.3650(2) 0.0340(13) Uani 1 1 d . . . . .
H13M H 0.1015 0.0587 -0.3737 0.051 Uiso 1 1 calc R U . . .
H13N H 0.0749 0.1344 -0.3795 0.051 Uiso 1 1 calc R U . . .
H13O H 0.0494 0.0583 -0.3805 0.051 Uiso 1 1 calc R U . . .
C135 C 0.3912(4) 0.3391(5) 0.2744(4) 0.069(3) Uani 1 1 d . . . . .
H13P H 0.3761 0.2921 0.2637 0.104 Uiso 1 1 calc R U . . .
H13Q H 0.3774 0.3652 0.2974 0.104 Uiso 1 1 calc R U . . .
H13R H 0.4227 0.3303 0.2936 0.104 Uiso 1 1 calc R U . . .
C136 C 0.3874(3) 0.3853(5) 0.2253(3) 0.0523(19) Uani 1 1 d . . . . .
H136 H 0.4018 0.4337 0.2374 0.063 Uiso 1 1 calc R U . . .
C137 C 0.0762(2) -0.2793(4) -0.1394(3) 0.0441(16) Uani 1 1 d . . . . .
H137 H 0.0598 -0.3221 -0.1600 0.053 Uiso 1 1 calc R U . . .
C138 C 0.1822(3) -0.3439(5) -0.2331(3) 0.066(3) Uani 1 1 d . . . . .
H138 H 0.1866 -0.3473 -0.2686 0.079 Uiso 1 1 calc R U . . .
C139 C 0.1199(3) -0.3098(5) -0.0983(3) 0.063(2) Uani 1 1 d . . . . .
H13S H 0.1382 -0.3337 -0.1171 0.095 Uiso 1 1 calc R U . . .
H13T H 0.1121 -0.3453 -0.0750 0.095 Uiso 1 1 calc R U . . .
H13U H 0.1367 -0.2692 -0.0771 0.095 Uiso 1 1 calc R U . . .
C140 C 0.36387(16) 0.0416(3) -0.0834(2) 0.0244(10) Uani 1 1 d . . . . .
H140 H 0.3869 0.0773 -0.0760 0.029 Uiso 1 1 calc R U . . .
C141 C 0.2019(2) 0.1553(4) 0.1751(2) 0.0334(13) Uani 1 1 d . . . . .
H141 H 0.1798 0.1270 0.1464 0.040 Uiso 1 1 calc R U . . .
C142 C 0.0448(3) -0.2414(5) -0.1143(3) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.0608 -0.2021 -0.0909 0.083 Uiso 1 1 calc R U . . .
H14B H 0.0338 -0.2770 -0.0939 0.083 Uiso 1 1 calc R U . . .
H14C H 0.0195 -0.2205 -0.1422 0.083 Uiso 1 1 calc R U . . .
C143 C -0.0468(2) -0.0081(4) -0.3744(3) 0.0396(14) Uani 1 1 d . . . . .
H14D H -0.0414 -0.0023 -0.3364 0.059 Uiso 1 1 calc R U . . .
H14E H -0.0789 -0.0102 -0.3926 0.059 Uiso 1 1 calc R U . . .
H14F H -0.0340 0.0336 -0.3878 0.059 Uiso 1 1 calc R U . . .
C145 C 0.2936(2) -0.0868(4) 0.2113(2) 0.0375(14) Uani 1 1 d . . . . .
H145 H 0.2761 -0.0663 0.2334 0.045 Uiso 1 1 calc R U . . .
C146 C 0.2706(3) -0.1583(4) 0.1855(3) 0.0466(16) Uani 1 1 d . . . . .
H14G H 0.2397 -0.1476 0.1644 0.070 Uiso 1 1 calc R U . . .
H14H H 0.2708 -0.1938 0.2132 0.070 Uiso 1 1 calc R U . . .
H14I H 0.2866 -0.1787 0.1626 0.070 Uiso 1 1 calc R U . . .
C148 C 0.30427(19) -0.4086(3) 0.0205(3) 0.0346(13) Uani 1 1 d . . . . .
H148 H 0.3207 -0.4377 0.0036 0.042 Uiso 1 1 calc R U . . .
C149 C 0.5298(2) 0.3725(4) 0.2278(4) 0.056(2) Uani 1 1 d . . . . .
H149 H 0.5606 0.3528 0.2349 0.067 Uiso 1 1 calc R U . . .
C150 C 0.04054(18) 0.1703(4) -0.0657(3) 0.0391(15) Uani 1 1 d . . . . .
H15A H 0.0576 0.2093 -0.0758 0.059 Uiso 1 1 calc R U . . .
H15B H 0.0105 0.1881 -0.0692 0.059 Uiso 1 1 calc R U . . .
H15C H 0.0386 0.1279 -0.0889 0.059 Uiso 1 1 calc R U . . .
C151 C 0.3019(2) -0.4288(4) 0.0706(3) 0.0416(15) Uani 1 1 d . . . . .
H151 H 0.3173 -0.4711 0.0877 0.050 Uiso 1 1 calc R U . . .
C152 C 0.2260(3) -0.3208(6) -0.1926(4) 0.077(3) Uani 1 1 d . . . . .
H15D H 0.2337 -0.2712 -0.2007 0.115 Uiso 1 1 calc R U . . .
H15E H 0.2496 -0.3549 -0.1939 0.115 Uiso 1 1 calc R U . . .
H15F H 0.2229 -0.3216 -0.1571 0.115 Uiso 1 1 calc R U . . .
C153 C 0.0716(2) 0.2120(4) 0.0311(3) 0.0409(15) Uani 1 1 d . . . . .
H15G H 0.0873 0.1946 0.0669 0.061 Uiso 1 1 calc R U . . .
H15H H 0.0428 0.2327 0.0302 0.061 Uiso 1 1 calc R U . . .
H15I H 0.0895 0.2497 0.0211 0.061 Uiso 1 1 calc R U . . .
C156 C 0.6035(3) 0.2174(5) 0.3081(3) 0.061(2) Uani 1 1 d . . . . .
H15J H 0.6246 0.2531 0.3023 0.091 Uiso 1 1 calc R U . . .
H15K H 0.6179 0.1891 0.3401 0.091 Uiso 1 1 calc R U . . .
H15L H 0.5776 0.2431 0.3122 0.091 Uiso 1 1 calc R U . . .
C157 C 0.0479(2) -0.3258(3) -0.3057(3) 0.0387(14) Uani 1 1 d . . . . .
H15M H 0.0731 -0.3317 -0.3194 0.058 Uiso 1 1 calc R U . . .
H15N H 0.0231 -0.3567 -0.3261 0.058 Uiso 1 1 calc R U . . .
H15O H 0.0569 -0.3404 -0.2685 0.058 Uiso 1 1 calc R U . . .
C160 C 0.3419(3) -0.0971(5) 0.2470(4) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.3610 -0.1080 0.2252 0.107 Uiso 1 1 calc R U . . .
H16B H 0.3433 -0.1377 0.2715 0.107 Uiso 1 1 calc R U . . .
H16C H 0.3523 -0.0520 0.2671 0.107 Uiso 1 1 calc R U . . .
C166 C 0.0844(2) -0.1533(4) -0.4401(2) 0.0406(15) Uani 1 1 d . . . . .
H16D H 0.0619 -0.1845 -0.4325 0.061 Uiso 1 1 calc R U . . .
H16E H 0.0944 -0.1762 -0.4677 0.061 Uiso 1 1 calc R U . . .
H16F H 0.0714 -0.1053 -0.4523 0.061 Uiso 1 1 calc R U . . .
C168 C 0.1780(3) 0.2208(4) 0.1906(3) 0.0467(17) Uani 1 1 d . . . . .
H16G H 0.1992 0.2487 0.2189 0.070 Uiso 1 1 calc R U . . .
H16H H 0.1537 0.2030 0.2030 0.070 Uiso 1 1 calc R U . . .
H16I H 0.1658 0.2526 0.1598 0.070 Uiso 1 1 calc R U . . .
C175 C -0.0315(3) -0.0934(6) -0.4429(3) 0.071(3) Uani 1 1 d . . . . .
H17A H -0.0181 -0.0533 -0.4572 0.106 Uiso 1 1 calc R U . . .
H17B H -0.0635 -0.0961 -0.4621 0.106 Uiso 1 1 calc R U . . .
H17C H -0.0173 -0.1397 -0.4470 0.106 Uiso 1 1 calc R U . . .
C177 C 0.1632(5) -0.4199(5) -0.2205(5) 0.097(4) Uani 1 1 d . . . . .
H17D H 0.1597 -0.4180 -0.1852 0.145 Uiso 1 1 calc R U . . .
H17E H 0.1839 -0.4593 -0.2217 0.145 Uiso 1 1 calc R U . . .
H17F H 0.1342 -0.4293 -0.2469 0.145 Uiso 1 1 calc R U . . .
C178 C 0.3402(3) 0.3997(7) 0.1903(4) 0.074(3) Uani 1 1 d . . . . .
H17G H 0.3409 0.4250 0.1581 0.111 Uiso 1 1 calc R U . . .
H17H H 0.3248 0.4303 0.2093 0.111 Uiso 1 1 calc R U . . .
H17I H 0.3243 0.3530 0.1808 0.111 Uiso 1 1 calc R U . . .
C189 C 0.5302(5) 0.4506(6) 0.2131(8) 0.188(12) Uani 1 1 d . . . . .
H18A H 0.5347 0.4544 0.1784 0.283 Uiso 1 1 calc R U . . .
H18B H 0.5545 0.4759 0.2396 0.283 Uiso 1 1 calc R U . . .
H18C H 0.5017 0.4733 0.2117 0.283 Uiso 1 1 calc R U . . .
O104 O 0.32980(19) 0.4361(3) -0.0525(2) 0.0518(12) Uani 1 1 d . . . . .
H104 H 0.3268 0.3948 -0.0404 0.078 Uiso 1 1 calc R U . . .
C144 C 0.2533(3) 0.4256(6) -0.1153(3) 0.067(3) Uani 1 1 d . . . . .
H14J H 0.2500 0.3782 -0.0996 0.100 Uiso 1 1 calc R U . . .
H14K H 0.2366 0.4249 -0.1532 0.100 Uiso 1 1 calc R U . . .
H14L H 0.2416 0.4645 -0.0980 0.100 Uiso 1 1 calc R U . . .
C147 C 0.3029(2) 0.4400(4) -0.1079(3) 0.0405(14) Uani 1 1 d . . . . .
H147 H 0.3137 0.4015 -0.1277 0.049 Uiso 1 1 calc R U . . .
C155 C 0.6206(3) 0.2452(8) 0.1152(4) 0.102(5) Uani 1 1 d . . . . .
H15P H 0.6278 0.2198 0.1493 0.153 Uiso 1 1 calc R U . . .
H15Q H 0.6472 0.2701 0.1125 0.153 Uiso 1 1 calc R U . . .
H15R H 0.6103 0.2095 0.0865 0.153 Uiso 1 1 calc R U . . .
C1 C 0.3119(4) 0.5159(5) -0.1284(4) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.3038 0.5545 -0.1075 0.100 Uiso 1 1 calc R U . . .
H1B H 0.2941 0.5211 -0.1656 0.100 Uiso 1 1 calc R U . . .
H1C H 0.3436 0.5201 -0.1250 0.100 Uiso 1 1 calc R U . . .
C0AA C 0.5843(3) 0.3008(5) 0.1113(4) 0.064(2) Uani 1 1 d . . . . .
H0AA H 0.5948 0.3324 0.1435 0.076 Uiso 1 1 calc R U . . .
C3AA C 0.5153(3) 0.3587(8) 0.2799(4) 0.096(4) Uani 1 1 d . . . . .
H3AA H 0.4863 0.3815 0.2753 0.143 Uiso 1 1 calc R U . . .
H3AB H 0.5376 0.3803 0.3107 0.143 Uiso 1 1 calc R U . . .
H3AC H 0.5133 0.3059 0.2855 0.143 Uiso 1 1 calc R U . . .
C2AA C 0.4427(5) 0.5026(5) 0.0363(4) 0.081(3) Uani 1 1 d . . . . .
H2AA H 0.4747 0.5084 0.0541 0.121 Uiso 1 1 calc R U . . .
H2AB H 0.4309 0.5469 0.0159 0.121 Uiso 1 1 calc R U . . .
H2AC H 0.4375 0.4604 0.0125 0.121 Uiso 1 1 calc R U . . .
C1AA C 0.5772(4) 0.3489(7) 0.0660(5) 0.091(4) Uani 1 1 d . . . . .
H1AA H 0.5548 0.3273 0.0353 0.136 Uiso 1 1 calc R U . . .
H1AB H 0.6052 0.3552 0.0581 0.136 Uiso 1 1 calc R U . . .
H1AC H 0.5666 0.3967 0.0740 0.136 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 O23 1.771(3) . ?
Ti1 O28 1.794(3) . ?
Ti1 O4AA 1.954(3) . ?
Ti1 O44 2.040(4) . ?
Ti1 O27 2.081(3) . ?
Ti1 O7 2.238(3) . ?
Ti1 Ti10 2.9701(11) . ?
Ti1 Ti9 3.3589(11) . ?
Ti2 O6 1.785(3) . ?
Ti2 O28 1.825(3) . ?
Ti2 O5 1.904(4) . ?
Ti2 O30 1.960(4) . ?
Ti2 O15 2.125(3) . ?
Ti2 O3 2.228(3) . ?
Ti2 Ti6 3.2452(12) . ?
Ti3 O20 1.749(3) . ?
Ti3 O9 1.856(4) . ?
Ti3 O8 1.942(4) . ?
Ti3 O11 2.005(4) . ?
Ti3 O24 2.071(4) . ?
Ti3 O10 2.212(3) . ?
Ti3 Ti13 3.0860(12) . ?
Ti3 Ti6 3.2418(11) . ?
Ti4 O45 1.769(3) . ?
Ti4 O18 1.791(3) . ?
Ti4 O30 1.964(4) . ?
Ti4 O37 2.036(4) . ?
Ti4 O2 2.086(3) . ?
Ti4 O33 2.240(3) . ?
Ti4 Ti6 2.9706(12) . ?
Ti4 Ti8 3.3362(11) . ?
Ti5 O34 1.769(3) . ?
Ti5 O22 1.852(4) . ?
Ti5 O21 1.934(3) . ?
Ti5 O31 2.009(3) . ?
Ti5 O4 2.043(4) . ?
Ti5 O12 2.238(3) . ?
Ti5 Ti11 3.0861(12) . ?
Ti5 Ti10 3.2405(10) . ?
Ti6 O2 1.837(3) . ?
Ti6 O19 1.878(3) . ?
Ti6 O30 1.902(3) . ?
Ti6 O8 1.962(3) . ?
Ti6 O10 2.112(3) . ?
Ti6 O3 2.133(4) . ?
Ti6 Ti8 2.9808(11) . ?
Ti7 O47 1.779(4) . ?
Ti7 O18 1.818(3) . ?
Ti7 O48 1.902(4) . ?
Ti7 O4AA 1.949(3) . ?
Ti7 O29 2.129(3) . ?
Ti7 O43 2.253(3) . ?
Ti7 Ti10 3.2423(12) . ?
Ti8 O42 1.723(3) . ?
Ti8 O13 1.865(3) . ?
Ti8 O8 1.968(3) . ?
Ti8 O2 2.002(3) . ?
Ti8 O38 2.069(4) . ?
Ti8 O33 2.173(3) . ?
Ti9 O14 1.733(3) . ?
Ti9 O17 1.888(4) . ?
Ti9 O21 1.975(3) . ?
Ti9 O27 1.995(3) . ?
Ti9 O25 2.054(4) . ?
Ti9 O7 2.216(3) . ?
Ti9 Ti10 2.9936(12) . ?
Ti10 O27 1.846(3) . ?
Ti10 O39 1.855(4) . ?
Ti10 O4AA 1.893(3) . ?
Ti10 O21 1.966(3) . ?
Ti10 O12 2.099(3) . ?
Ti10 O43 2.132(4) . ?
Ti11 O46 1.798(4) . ?
Ti11 O36 1.799(4) . ?
Ti11 O40 1.978(4) . ?
Ti11 O31 2.015(4) . ?
Ti11 O22 2.040(3) . ?
Ti11 O35 2.227(3) . ?
Ti11 Ti12 3.1891(12) . ?
Ti12 O61 1.754(4) . ?
Ti12 O81 1.763(4) . ?
Ti12 O14 1.935(3) . ?
Ti12 O22 1.947(4) . ?
Ti12 O40 2.060(4) . ?
Ti13 O32 1.786(3) . ?
Ti13 O41 1.789(4) . ?
Ti13 O16 1.994(4) . ?
Ti13 O11 2.026(4) . ?
Ti13 O9 2.053(3) . ?
Ti13 O26 2.253(3) . ?
Ti13 Ti14 3.2016(13) . ?
Ti14 O63 1.769(5) . ?
Ti14 O49 1.782(4) . ?
Ti14 O42 1.913(3) . ?
Ti14 O9 1.963(4) . ?
Ti14 O16 2.041(4) . ?
O3 C93 1.290(6) . ?
O4 C56 1.279(6) . ?
O5 C58 1.318(6) . ?
O6 C74 1.419(5) . ?
O7 C60 1.288(6) . ?
O10 C53 1.298(6) . ?
O11 C125 1.446(6) . ?
O12 C65 1.308(6) . ?
O13 C77 1.347(6) . ?
O15 C60 1.253(6) . ?
O16 C129 1.458(6) . ?
O17 C72 1.333(6) . ?
O19 C51 1.315(6) . ?
O20 C106 1.429(5) . ?
O23 C141 1.439(6) . ?
O24 C93 1.260(6) . ?
O25 C88 1.253(6) . ?
O26 C53 1.231(6) . ?
O29 C71 1.236(6) . ?
O31 C102 1.446(6) . ?
O32 C101 1.407(7) . ?
O33 C71 1.296(6) . ?
O34 C112 1.452(6) . ?
O35 C65 1.238(6) . ?
O36 C0AA 1.412(8) . ?
O37 C85 1.266(6) . ?
O38 C85 1.274(6) . ?
O39 C76 1.330(6) . ?
O40 C149 1.443(8) . ?
O41 C126 1.411(6) . ?
O43 C56 1.286(6) . ?
O44 C88 1.281(6) . ?
O45 C86 1.429(6) . ?
O46 C103 1.428(7) . ?
O47 C145 1.421(7) . ?
O48 C70 1.327(6) . ?
O49 C137 1.417(8) . ?
O50 C95 1.351(7) . ?
C51 C87 1.400(6) . ?
C51 C55 1.415(7) . ?
C52 C140 1.386(7) . ?
C52 C80 1.405(7) . ?
C53 C55 1.488(6) . ?
C54 C102 1.506(8) . ?
C55 C127 1.383(7) . ?
C56 C69 1.458(7) . ?
C57 C68 1.404(7) . ?
C57 C76 1.405(7) . ?
C57 C65 1.466(7) . ?
C58 C75 1.403(7) . ?
C58 C98 1.427(7) . ?
C59 C110 1.384(7) . ?
C59 C108 1.400(8) . ?
C60 C67 1.485(6) . ?
O61 C124 1.422(8) . ?
C62 C128 1.381(8) . ?
C62 C77 1.403(6) . ?
O63 C138 1.429(9) . ?
C64 C95 1.393(7) . ?
C64 C114 1.406(8) . ?
C64 C88 1.482(7) . ?
C66 C75 1.388(8) . ?
C66 C84 1.391(8) . ?
C67 C78 1.409(7) . ?
C67 C72 1.417(7) . ?
C68 C108 1.381(7) . ?
C69 C70 1.404(7) . ?
C69 C107 1.414(6) . ?
C70 C73 1.406(8) . ?
C71 C80 1.488(6) . ?
C72 C94 1.399(7) . ?
C73 C117 1.373(8) . ?
C74 C153 1.504(9) . ?
C74 C150 1.513(8) . ?
C76 C110 1.398(7) . ?
C77 C80 1.406(7) . ?
C78 C82 1.364(7) . ?
O79 C121 1.314(8) . ?
O81 C136 1.417(8) . ?
C82 C92 1.400(8) . ?
C83 C91 1.370(8) . ?
C83 C95 1.395(7) . ?
C84 C97 1.376(8) . ?
C85 C99 1.488(7) . ?
C86 C115 1.510(7) . ?
C86 C132 1.524(8) . ?
C87 C122 1.373(7) . ?
C89 C102 1.498(7) . ?
C90 C106 1.527(8) . ?
C91 C118 1.396(8) . ?
C92 C94 1.385(8) . ?
C93 C98 1.476(7) . ?
C96 C122 1.393(8) . ?
C96 C127 1.395(7) . ?
C97 C98 1.394(7) . ?
C99 C121 1.392(8) . ?
C99 C109 1.405(8) . ?
C100 C109 1.383(9) . ?
C100 C151 1.392(10) . ?
C101 C111 1.505(9) . ?
C101 C166 1.527(8) . ?
C103 C156 1.489(10) . ?
C103 C131 1.517(9) . ?
C105 C112 1.510(8) . ?
C106 C120 1.510(8) . ?
C107 C123 1.358(9) . ?
C112 C119 1.510(8) . ?
C113 C125 1.517(7) . ?
C114 C118 1.391(8) . ?
C116 C124 1.502(10) . ?
C117 C123 1.398(8) . ?
C121 C148 1.407(8) . ?
C124 C2AA 1.485(12) . ?
C125 C134 1.504(8) . ?
C126 C175 1.484(10) . ?
C126 C143 1.514(9) . ?
C128 C140 1.395(8) . ?
C129 C130 1.518(8) . ?
C129 C157 1.527(8) . ?
C133 C141 1.497(10) . ?
C135 C136 1.497(11) . ?
C136 C178 1.485(12) . ?
C137 C142 1.493(11) . ?
C137 C139 1.541(10) . ?
C138 C152 1.494(13) . ?
C138 C177 1.555(15) . ?
C141 C168 1.508(9) . ?
C145 C160 1.505(10) . ?
C145 C146 1.515(10) . ?
C148 C151 1.381(10) . ?
C149 C189 1.451(14) . ?
C149 C3AA 1.578(15) . ?
O104 C147 1.427(8) . ?
C144 C147 1.511(11) . ?
C147 C1 1.516(10) . ?
C155 C0AA 1.480(15) . ?
C0AA C1AA 1.421(13) . ?

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
O23 Ti1 O28 98.80(15) . . ?
O23 Ti1 O4AA 100.05(15) . . ?
O28 Ti1 O4AA 100.11(15) . . ?
O23 Ti1 O44 91.79(16) . . ?
O28 Ti1 O44 94.98(15) . . ?
O4AA Ti1 O44 159.09(13) . . ?
O23 Ti1 O27 98.93(14) . . ?
O28 Ti1 O27 162.27(14) . . ?
O4AA Ti1 O27 76.58(13) . . ?
O44 Ti1 O27 84.64(14) . . ?
O23 Ti1 O7 169.27(15) . . ?
O28 Ti1 O7 89.36(14) . . ?
O4AA Ti1 O7 85.25(13) . . ?
O44 Ti1 O7 80.51(13) . . ?
O27 Ti1 O7 73.07(13) . . ?
O23 Ti1 Ti10 99.94(11) . . ?
O28 Ti1 Ti10 137.19(11) . . ?
O4AA Ti1 Ti10 38.72(9) . . ?
O44 Ti1 Ti10 122.40(10) . . ?
O27 Ti1 Ti10 37.96(10) . . ?
O7 Ti1 Ti10 78.29(9) . . ?
O23 Ti1 Ti9 129.74(12) . . ?
O28 Ti1 Ti9 129.49(11) . . ?
O4AA Ti1 Ti9 85.93(9) . . ?
O44 Ti1 Ti9 73.28(9) . . ?
O27 Ti1 Ti9 33.68(9) . . ?
O7 Ti1 Ti9 40.80(9) . . ?
Ti10 Ti1 Ti9 56.05(2) . . ?
O6 Ti2 O28 99.76(15) . . ?
O6 Ti2 O5 94.00(15) . . ?
O28 Ti2 O5 101.54(16) . . ?
O6 Ti2 O30 94.36(15) . . ?
O28 Ti2 O30 102.87(15) . . ?
O5 Ti2 O30 152.40(15) . . ?
O6 Ti2 O15 172.67(15) . . ?
O28 Ti2 O15 87.48(14) . . ?
O5 Ti2 O15 83.38(14) . . ?
O30 Ti2 O15 85.02(13) . . ?
O6 Ti2 O3 95.77(14) . . ?
O28 Ti2 O3 164.04(13) . . ?
O5 Ti2 O3 80.92(14) . . ?
O30 Ti2 O3 72.10(13) . . ?
O15 Ti2 O3 77.08(12) . . ?
O6 Ti2 Ti6 89.80(12) . . ?
O28 Ti2 Ti6 135.07(11) . . ?
O5 Ti2 Ti6 121.61(11) . . ?
O30 Ti2 Ti6 32.29(10) . . ?
O15 Ti2 Ti6 85.79(10) . . ?
O3 Ti2 Ti6 40.80(9) . . ?
O20 Ti3 O9 103.40(16) . . ?
O20 Ti3 O8 99.52(15) . . ?
O9 Ti3 O8 98.97(15) . . ?
O20 Ti3 O11 99.03(16) . . ?
O9 Ti3 O11 80.32(15) . . ?
O8 Ti3 O11 161.06(14) . . ?
O20 Ti3 O24 95.85(15) . . ?
O9 Ti3 O24 158.49(14) . . ?
O8 Ti3 O24 87.05(14) . . ?
O11 Ti3 O24 87.33(14) . . ?
O20 Ti3 O10 171.37(15) . . ?
O9 Ti3 O10 82.26(14) . . ?
O8 Ti3 O10 72.93(12) . . ?
O11 Ti3 O10 88.28(13) . . ?
O24 Ti3 O10 79.82(13) . . ?
O20 Ti3 Ti13 107.62(12) . . ?
O9 Ti3 Ti13 40.19(10) . . ?
O8 Ti3 Ti13 134.66(11) . . ?
O11 Ti3 Ti13 40.31(11) . . ?
O24 Ti3 Ti13 124.26(10) . . ?
O10 Ti3 Ti13 80.92(9) . . ?
O20 Ti3 Ti6 131.43(12) . . ?
O9 Ti3 Ti6 99.07(11) . . ?
O8 Ti3 Ti6 34.07(9) . . ?
O11 Ti3 Ti6 127.08(10) . . ?
O24 Ti3 Ti6 74.47(9) . . ?
O10 Ti3 Ti6 40.29(9) . . ?
Ti13 Ti3 Ti6 117.16(3) . . ?
O45 Ti4 O18 102.02(15) . . ?
O45 Ti4 O30 96.12(15) . . ?
O18 Ti4 O30 98.37(15) . . ?
O45 Ti4 O37 94.77(15) . . ?
O18 Ti4 O37 96.43(15) . . ?
O30 Ti4 O37 159.36(14) . . ?
O45 Ti4 O2 96.36(14) . . ?
O18 Ti4 O2 161.39(14) . . ?
O30 Ti4 O2 76.60(14) . . ?
O37 Ti4 O2 84.82(14) . . ?
O45 Ti4 O33 169.38(15) . . ?
O18 Ti4 O33 88.43(13) . . ?
O30 Ti4 O33 84.06(13) . . ?
O37 Ti4 O33 82.04(13) . . ?
O2 Ti4 O33 73.31(12) . . ?
O45 Ti4 Ti6 95.14(11) . . ?
O18 Ti4 Ti6 135.92(12) . . ?
O30 Ti4 Ti6 39.04(10) . . ?
O37 Ti4 Ti6 122.43(11) . . ?
O2 Ti4 Ti6 37.73(10) . . ?
O33 Ti4 Ti6 78.29(9) . . ?
O45 Ti4 Ti8 129.24(12) . . ?
O18 Ti4 Ti8 128.12(10) . . ?
O30 Ti4 Ti8 85.08(10) . . ?
O37 Ti4 Ti8 74.46(10) . . ?
O2 Ti4 Ti8 34.47(8) . . ?
O33 Ti4 Ti8 40.15(9) . . ?
Ti6 Ti4 Ti8 56.05(3) . . ?
O34 Ti5 O22 99.24(16) . . ?
O34 Ti5 O21 100.86(15) . . ?
O22 Ti5 O21 98.98(15) . . ?
O34 Ti5 O31 98.30(15) . . ?
O22 Ti5 O31 79.51(14) . . ?
O21 Ti5 O31 160.76(14) . . ?
O34 Ti5 O4 100.21(15) . . ?
O22 Ti5 O4 158.02(15) . . ?
O21 Ti5 O4 87.29(14) . . ?
O31 Ti5 O4 87.65(14) . . ?
O34 Ti5 O12 173.33(14) . . ?
O22 Ti5 O12 80.44(14) . . ?
O21 Ti5 O12 72.68(13) . . ?
O31 Ti5 O12 88.21(13) . . ?
O4 Ti5 O12 81.41(13) . . ?
O34 Ti5 Ti11 104.66(11) . . ?
O22 Ti5 Ti11 39.74(10) . . ?
O21 Ti5 Ti11 134.00(11) . . ?
O31 Ti5 Ti11 39.98(11) . . ?
O4 Ti5 Ti11 124.05(10) . . ?
O12 Ti5 Ti11 79.41(9) . . ?
O34 Ti5 Ti10 133.94(11) . . ?
O22 Ti5 Ti10 98.13(10) . . ?
O21 Ti5 Ti10 34.14(10) . . ?
O31 Ti5 Ti10 126.73(10) . . ?
O4 Ti5 Ti10 75.34(9) . . ?
O12 Ti5 Ti10 40.05(8) . . ?
Ti11 Ti5 Ti10 115.75(3) . . ?
O2 Ti6 O19 101.76(15) . . ?
O2 Ti6 O30 84.38(15) . . ?
O19 Ti6 O30 97.87(14) . . ?
O2 Ti6 O8 81.82(14) . . ?
O19 Ti6 O8 154.13(15) . . ?
O30 Ti6 O8 107.99(14) . . ?
O2 Ti6 O10 116.41(15) . . ?
O19 Ti6 O10 80.83(14) . . ?
O30 Ti6 O10 159.08(15) . . ?
O8 Ti6 O10 74.81(13) . . ?
O2 Ti6 O3 153.42(14) . . ?
O19 Ti6 O3 97.97(14) . . ?
O30 Ti6 O3 75.38(14) . . ?
O8 Ti6 O3 88.16(13) . . ?
O10 Ti6 O3 84.10(13) . . ?
O2 Ti6 Ti4 44.01(11) . . ?
O19 Ti6 Ti4 99.96(11) . . ?
O30 Ti6 Ti4 40.57(11) . . ?
O8 Ti6 Ti4 100.09(10) . . ?
O10 Ti6 Ti4 160.34(11) . . ?
O3 Ti6 Ti4 115.02(10) . . ?
O2 Ti6 Ti8 41.11(10) . . ?
O19 Ti6 Ti8 137.81(12) . . ?
O30 Ti6 Ti8 96.89(10) . . ?
O8 Ti6 Ti8 40.75(10) . . ?
O10 Ti6 Ti8 97.90(9) . . ?
O3 Ti6 Ti8 123.99(9) . . ?
Ti4 Ti6 Ti8 68.19(3) . . ?
O2 Ti6 Ti3 105.57(11) . . ?
O19 Ti6 Ti3 123.37(11) . . ?
O30 Ti6 Ti3 133.07(10) . . ?
O8 Ti6 Ti3 33.67(10) . . ?
O10 Ti6 Ti3 42.61(8) . . ?
O3 Ti6 Ti3 77.44(9) . . ?
Ti4 Ti6 Ti3 133.60(3) . . ?
Ti8 Ti6 Ti3 68.47(3) . . ?
O2 Ti6 Ti2 117.62(11) . . ?
O19 Ti6 Ti2 93.25(11) . . ?
O30 Ti6 Ti2 33.38(11) . . ?
O8 Ti6 Ti2 107.91(11) . . ?
O10 Ti6 Ti2 125.70(10) . . ?
O3 Ti6 Ti2 43.04(9) . . ?
Ti4 Ti6 Ti2 73.95(3) . . ?
Ti8 Ti6 Ti2 119.42(3) . . ?
Ti3 Ti6 Ti2 115.16(3) . . ?
O47 Ti7 O18 98.57(15) . . ?
O47 Ti7 O48 93.96(17) . . ?
O18 Ti7 O48 101.60(15) . . ?
O47 Ti7 O4AA 95.51(16) . . ?
O18 Ti7 O4AA 103.73(14) . . ?
O48 Ti7 O4AA 151.24(14) . . ?
O47 Ti7 O29 174.36(15) . . ?
O18 Ti7 O29 87.08(14) . . ?
O48 Ti7 O29 84.77(15) . . ?
O4AA Ti7 O29 83.15(14) . . ?
O47 Ti7 O43 99.43(14) . . ?
O18 Ti7 O43 161.76(14) . . ?
O48 Ti7 O43 80.09(14) . . ?
O4AA Ti7 O43 71.60(13) . . ?
O29 Ti7 O43 74.94(12) . . ?
O47 Ti7 Ti10 91.85(12) . . ?
O18 Ti7 Ti10 135.50(11) . . ?
O48 Ti7 Ti10 120.78(10) . . ?
O4AA Ti7 Ti10 31.92(9) . . ?
O29 Ti7 Ti10 84.11(10) . . ?
O43 Ti7 Ti10 40.90(9) . . ?
O42 Ti8 O13 100.42(16) . . ?
O42 Ti8 O8 97.96(16) . . ?
O13 Ti8 O8 96.99(15) . . ?
O42 Ti8 O2 100.37(15) . . ?
O13 Ti8 O2 159.06(15) . . ?
O8 Ti8 O2 77.68(14) . . ?
O42 Ti8 O38 92.61(16) . . ?
O13 Ti8 O38 93.97(15) . . ?
O8 Ti8 O38 163.12(14) . . ?
O2 Ti8 O38 87.53(14) . . ?
O42 Ti8 O33 171.88(16) . . ?
O13 Ti8 O33 83.31(14) . . ?
O8 Ti8 O33 88.68(14) . . ?
O2 Ti8 O33 76.39(12) . . ?
O38 Ti8 O33 79.88(14) . . ?
O42 Ti8 Ti6 103.01(11) . . ?
O13 Ti8 Ti6 133.63(12) . . ?
O8 Ti8 Ti6 40.60(9) . . ?
O2 Ti8 Ti6 37.10(10) . . ?
O38 Ti8 Ti6 123.99(10) . . ?
O33 Ti8 Ti6 79.02(8) . . ?
O42 Ti8 Ti4 133.34(12) . . ?
O13 Ti8 Ti4 124.63(11) . . ?
O8 Ti8 Ti4 88.75(10) . . ?
O2 Ti8 Ti4 36.13(10) . . ?
O38 Ti8 Ti4 74.44(10) . . ?
O33 Ti8 Ti4 41.65(8) . . ?
Ti6 Ti8 Ti4 55.76(3) . . ?
O14 Ti9 O17 101.28(16) . . ?
O14 Ti9 O21 96.94(16) . . ?
O17 Ti9 O21 97.14(15) . . ?
O14 Ti9 O27 101.73(16) . . ?
O17 Ti9 O27 156.84(15) . . ?
O21 Ti9 O27 77.50(13) . . ?
O14 Ti9 O25 95.21(16) . . ?
O17 Ti9 O25 92.60(15) . . ?
O21 Ti9 O25 162.62(14) . . ?
O27 Ti9 O25 87.90(14) . . ?
O14 Ti9 O7 174.48(15) . . ?
O17 Ti9 O7 82.09(13) . . ?
O21 Ti9 O7 86.91(13) . . ?
O27 Ti9 O7 75.18(13) . . ?
O25 Ti9 O7 80.20(13) . . ?
O14 Ti9 Ti10 102.28(13) . . ?
O17 Ti9 Ti10 133.37(12) . . ?
O21 Ti9 Ti10 40.47(9) . . ?
O27 Ti9 Ti10 37.03(10) . . ?
O25 Ti9 Ti10 124.32(10) . . ?
O7 Ti9 Ti10 78.09(9) . . ?
O14 Ti9 Ti1 134.60(12) . . ?
O17 Ti9 Ti1 122.98(11) . . ?
O21 Ti9 Ti1 87.78(9) . . ?
O27 Ti9 Ti1 35.34(9) . . ?
O25 Ti9 Ti1 74.85(10) . . ?
O7 Ti9 Ti1 41.31(8) . . ?
Ti10 Ti9 Ti1 55.39(2) . . ?
O27 Ti10 O39 100.39(16) . . ?
O27 Ti10 O4AA 84.00(14) . . ?
O39 Ti10 O4AA 96.61(15) . . ?
O27 Ti10 O21 81.30(14) . . ?
O39 Ti10 O21 154.27(15) . . ?
O4AA Ti10 O21 109.08(14) . . ?
O27 Ti10 O12 118.49(15) . . ?
O39 Ti10 O12 81.61(14) . . ?
O4AA Ti10 O12 157.45(15) . . ?
O21 Ti10 O12 75.27(13) . . ?
O27 Ti10 O43 152.72(14) . . ?
O39 Ti10 O43 99.64(15) . . ?
O4AA Ti10 O43 75.44(13) . . ?
O21 Ti10 O43 88.58(14) . . ?
O12 Ti10 O43 82.67(13) . . ?
O27 Ti10 Ti1 43.91(10) . . ?
O39 Ti10 Ti1 98.90(11) . . ?
O4AA Ti10 Ti1 40.20(10) . . ?
O21 Ti10 Ti1 99.76(10) . . ?
O12 Ti10 Ti1 162.35(11) . . ?
O43 Ti10 Ti1 114.43(9) . . ?
O27 Ti10 Ti9 40.62(10) . . ?
O39 Ti10 Ti9 135.53(13) . . ?
O4AA Ti10 Ti9 98.23(11) . . ?
O21 Ti10 Ti9 40.69(10) . . ?
O12 Ti10 Ti9 98.62(10) . . ?
O43 Ti10 Ti9 124.64(10) . . ?
Ti1 Ti10 Ti9 68.56(3) . . ?
O27 Ti10 Ti5 106.11(10) . . ?
O39 Ti10 Ti5 124.93(11) . . ?
O4AA Ti10 Ti5 133.03(10) . . ?
O21 Ti10 Ti5 33.50(9) . . ?
O12 Ti10 Ti5 43.32(9) . . ?
O43 Ti10 Ti5 76.71(9) . . ?
Ti1 Ti10 Ti5 133.22(4) . . ?
Ti9 Ti10 Ti5 68.59(3) . . ?
O27 Ti10 Ti7 116.89(10) . . ?
O39 Ti10 Ti7 92.46(12) . . ?
O4AA Ti10 Ti7 32.98(10) . . ?
O21 Ti10 Ti7 109.83(11) . . ?
O12 Ti10 Ti7 124.47(11) . . ?
O43 Ti10 Ti7 43.77(8) . . ?
Ti1 Ti10 Ti7 73.19(3) . . ?
Ti9 Ti10 Ti7 121.25(3) . . ?
Ti5 Ti10 Ti7 115.63(3) . . ?
O46 Ti11 O36 97.66(17) . . ?
O46 Ti11 O40 103.67(17) . . ?
O36 Ti11 O40 98.43(18) . . ?
O46 Ti11 O31 102.65(17) . . ?
O36 Ti11 O31 95.86(17) . . ?
O40 Ti11 O31 147.95(14) . . ?
O46 Ti11 O22 164.57(15) . . ?
O36 Ti11 O22 97.76(16) . . ?
O40 Ti11 O22 74.61(14) . . ?
O31 Ti11 O22 75.13(14) . . ?
O46 Ti11 O35 81.54(14) . . ?
O36 Ti11 O35 177.66(18) . . ?
O40 Ti11 O35 83.91(15) . . ?
O31 Ti11 O35 82.19(14) . . ?
O22 Ti11 O35 83.02(13) . . ?
O46 Ti11 Ti5 138.97(14) . . ?
O36 Ti11 Ti5 101.62(13) . . ?
O40 Ti11 Ti5 108.80(10) . . ?
O31 Ti11 Ti5 39.86(9) . . ?
O22 Ti11 Ti5 35.47(10) . . ?
O35 Ti11 Ti5 77.73(9) . . ?
O46 Ti11 Ti12 139.83(13) . . ?
O36 Ti11 Ti12 101.25(14) . . ?
O40 Ti11 Ti12 38.75(10) . . ?
O31 Ti11 Ti12 110.19(10) . . ?
O22 Ti11 Ti12 35.89(10) . . ?
O35 Ti11 Ti12 80.68(10) . . ?
Ti5 Ti11 Ti12 70.39(3) . . ?
O61 Ti12 O81 115.2(3) . . ?
O61 Ti12 O14 93.86(18) . . ?
O81 Ti12 O14 96.22(19) . . ?
O61 Ti12 O22 121.8(2) . . ?
O81 Ti12 O22 122.8(2) . . ?
O14 Ti12 O22 85.08(15) . . ?
O61 Ti12 O40 95.90(18) . . ?
O81 Ti12 O40 95.48(19) . . ?
O14 Ti12 O40 159.87(16) . . ?
O22 Ti12 O40 74.81(15) . . ?
O61 Ti12 Ti11 114.15(17) . . ?
O81 Ti12 Ti11 112.47(19) . . ?
O14 Ti12 Ti11 122.98(11) . . ?
O22 Ti12 Ti11 37.91(10) . . ?
O40 Ti12 Ti11 36.93(11) . . ?
O32 Ti13 O41 100.57(18) . . ?
O32 Ti13 O16 97.56(16) . . ?
O41 Ti13 O16 99.00(17) . . ?
O32 Ti13 O11 98.88(16) . . ?
O41 Ti13 O11 106.82(17) . . ?
O16 Ti13 O11 146.08(15) . . ?
O32 Ti13 O9 93.70(16) . . ?
O41 Ti13 O9 164.94(15) . . ?
O16 Ti13 O9 74.18(14) . . ?
O11 Ti13 O9 75.34(14) . . ?
O32 Ti13 O26 176.15(16) . . ?
O41 Ti13 O26 83.21(15) . . ?
O16 Ti13 O26 82.49(14) . . ?
O11 Ti13 O26 79.19(13) . . ?
O9 Ti13 O26 82.60(13) . . ?
O32 Ti13 Ti3 100.42(13) . . ?
O41 Ti13 Ti3 143.09(14) . . ?
O16 Ti13 Ti3 107.91(10) . . ?
O11 Ti13 Ti3 39.80(10) . . ?
O9 Ti13 Ti3 35.69(10) . . ?
O26 Ti13 Ti3 75.95(9) . . ?
O32 Ti13 Ti14 97.91(13) . . ?
O41 Ti13 Ti14 135.24(13) . . ?
O16 Ti13 Ti14 38.00(10) . . ?
O11 Ti13 Ti14 110.07(10) . . ?
O9 Ti13 Ti14 36.19(10) . . ?
O26 Ti13 Ti14 79.74(10) . . ?
Ti3 Ti13 Ti14 70.49(3) . . ?
O63 Ti14 O49 113.9(3) . . ?
O63 Ti14 O42 93.90(18) . . ?
O49 Ti14 O42 96.72(17) . . ?
O63 Ti14 O9 126.0(2) . . ?
O49 Ti14 O9 119.9(2) . . ?
O42 Ti14 O9 84.00(15) . . ?
O63 Ti14 O16 97.29(18) . . ?
O49 Ti14 O16 94.84(17) . . ?
O42 Ti14 O16 159.06(15) . . ?
O9 Ti14 O16 75.10(14) . . ?
O63 Ti14 Ti13 117.38(18) . . ?
O49 Ti14 Ti13 110.52(16) . . ?
O42 Ti14 Ti13 122.14(11) . . ?
O9 Ti14 Ti13 38.14(10) . . ?
O16 Ti14 Ti13 36.98(10) . . ?
Ti10 O4AA Ti7 115.10(16) . . ?
Ti10 O4AA Ti1 101.08(16) . . ?
Ti7 O4AA Ti1 143.82(17) . . ?
Ti6 O2 Ti8 101.79(16) . . ?
Ti6 O2 Ti4 98.26(16) . . ?
Ti8 O2 Ti4 109.40(14) . . ?
C93 O3 Ti6 129.0(3) . . ?
C93 O3 Ti2 127.4(3) . . ?
Ti6 O3 Ti2 96.17(13) . . ?
C56 O4 Ti5 136.1(3) . . ?
C58 O5 Ti2 137.5(3) . . ?
C74 O6 Ti2 148.4(3) . . ?
C60 O7 Ti9 131.9(3) . . ?
C60 O7 Ti1 130.1(3) . . ?
Ti9 O7 Ti1 97.89(14) . . ?
Ti3 O8 Ti6 112.26(16) . . ?
Ti3 O8 Ti8 127.53(18) . . ?
Ti6 O8 Ti8 98.65(15) . . ?
Ti3 O9 Ti14 143.64(19) . . ?
Ti3 O9 Ti13 104.12(16) . . ?
Ti14 O9 Ti13 105.67(15) . . ?
C53 O10 Ti6 134.0(3) . . ?
C53 O10 Ti3 126.5(3) . . ?
Ti6 O10 Ti3 97.11(13) . . ?
C125 O11 Ti3 127.3(3) . . ?
C125 O11 Ti13 132.7(3) . . ?
Ti3 O11 Ti13 99.89(16) . . ?
C65 O12 Ti10 132.7(3) . . ?
C65 O12 Ti5 127.8(3) . . ?
Ti10 O12 Ti5 96.63(14) . . ?
C77 O13 Ti8 135.1(3) . . ?
Ti9 O14 Ti12 149.8(2) . . ?
C60 O15 Ti2 132.8(3) . . ?
C129 O16 Ti13 125.2(3) . . ?
C129 O16 Ti14 128.8(3) . . ?
Ti13 O16 Ti14 105.02(16) . . ?
C72 O17 Ti9 137.2(3) . . ?
Ti4 O18 Ti7 145.99(19) . . ?
C51 O19 Ti6 139.7(3) . . ?
C106 O20 Ti3 155.5(4) . . ?
Ti5 O21 Ti10 112.36(16) . . ?
Ti5 O21 Ti9 128.35(18) . . ?
Ti10 O21 Ti9 98.84(14) . . ?
Ti5 O22 Ti12 144.44(18) . . ?
Ti5 O22 Ti11 104.79(16) . . ?
Ti12 O22 Ti11 106.21(17) . . ?
C141 O23 Ti1 135.9(3) . . ?
C93 O24 Ti3 136.8(3) . . ?
C88 O25 Ti9 132.6(3) . . ?
C53 O26 Ti13 132.6(3) . . ?
Ti10 O27 Ti9 102.35(15) . . ?
Ti10 O27 Ti1 98.12(15) . . ?
Ti9 O27 Ti1 110.98(16) . . ?
Ti1 O28 Ti2 145.68(19) . . ?
C71 O29 Ti7 133.5(3) . . ?
Ti6 O30 Ti2 114.33(17) . . ?
Ti6 O30 Ti4 100.39(16) . . ?
Ti2 O30 Ti4 145.28(19) . . ?
C102 O31 Ti5 136.4(3) . . ?
C102 O31 Ti11 122.4(3) . . ?
Ti5 O31 Ti11 100.16(15) . . ?
C101 O32 Ti13 155.6(4) . . ?
C71 O33 Ti8 131.2(3) . . ?
C71 O33 Ti4 130.1(3) . . ?
Ti8 O33 Ti4 98.20(13) . . ?
C112 O34 Ti5 137.6(3) . . ?
C65 O35 Ti11 131.9(3) . . ?
C0AA O36 Ti11 140.0(5) . . ?
C85 O37 Ti4 134.2(3) . . ?
C85 O38 Ti8 132.7(3) . . ?
C76 O39 Ti10 140.0(3) . . ?
C149 O40 Ti11 123.5(4) . . ?
C149 O40 Ti12 132.0(4) . . ?
Ti11 O40 Ti12 104.32(17) . . ?
C126 O41 Ti13 165.2(4) . . ?
Ti8 O42 Ti14 149.7(2) . . ?
C56 O43 Ti10 129.4(3) . . ?
C56 O43 Ti7 125.3(3) . . ?
Ti10 O43 Ti7 95.33(12) . . ?
C88 O44 Ti1 134.7(3) . . ?
C86 O45 Ti4 140.4(3) . . ?
C103 O46 Ti11 148.5(3) . . ?
C145 O47 Ti7 145.9(4) . . ?
C70 O48 Ti7 134.2(3) . . ?
C137 O49 Ti14 147.8(5) . . ?
O19 C51 C87 119.5(4) . . ?
O19 C51 C55 123.2(4) . . ?
C87 C51 C55 117.4(4) . . ?
C140 C52 C80 120.9(5) . . ?
O26 C53 O10 122.1(4) . . ?
O26 C53 C55 120.1(4) . . ?
O10 C53 C55 117.8(4) . . ?
C127 C55 C51 120.4(4) . . ?
C127 C55 C53 118.7(4) . . ?
C51 C55 C53 120.9(4) . . ?
O4 C56 O43 121.4(5) . . ?
O4 C56 C69 117.9(4) . . ?
O43 C56 C69 120.7(4) . . ?
C68 C57 C76 119.0(4) . . ?
C68 C57 C65 118.8(4) . . ?
C76 C57 C65 122.2(4) . . ?
O5 C58 C75 118.0(5) . . ?
O5 C58 C98 123.9(5) . . ?
C75 C58 C98 118.0(5) . . ?
C110 C59 C108 120.8(5) . . ?
O15 C60 O7 123.0(4) . . ?
O15 C60 C67 117.2(4) . . ?
O7 C60 C67 119.8(4) . . ?
C124 O61 Ti12 146.4(4) . . ?
C128 C62 C77 120.4(5) . . ?
C138 O63 Ti14 156.1(5) . . ?
C95 C64 C114 119.4(5) . . ?
C95 C64 C88 121.9(5) . . ?
C114 C64 C88 118.7(5) . . ?
O35 C65 O12 121.4(4) . . ?
O35 C65 C57 120.3(4) . . ?
O12 C65 C57 118.3(4) . . ?
C75 C66 C84 120.6(5) . . ?
C78 C67 C72 119.1(4) . . ?
C78 C67 C60 118.0(4) . . ?
C72 C67 C60 122.9(4) . . ?
C108 C68 C57 121.6(5) . . ?
C70 C69 C107 118.6(5) . . ?
C70 C69 C56 122.5(4) . . ?
C107 C69 C56 118.9(4) . . ?
O48 C70 C69 124.2(5) . . ?
O48 C70 C73 117.1(4) . . ?
C69 C70 C73 118.7(4) . . ?
O29 C71 O33 122.9(4) . . ?
O29 C71 C80 117.9(4) . . ?
O33 C71 C80 119.1(4) . . ?
O17 C72 C94 118.0(4) . . ?
O17 C72 C67 123.9(4) . . ?
C94 C72 C67 118.0(5) . . ?
C117 C73 C70 121.4(5) . . ?
O6 C74 C153 109.7(4) . . ?
O6 C74 C150 109.6(4) . . ?
C153 C74 C150 113.2(5) . . ?
C66 C75 C58 120.9(5) . . ?
O39 C76 C110 119.0(4) . . ?
O39 C76 C57 121.7(4) . . ?
C110 C76 C57 119.3(4) . . ?
O13 C77 C62 118.1(5) . . ?
O13 C77 C80 123.0(4) . . ?
C62 C77 C80 118.9(5) . . ?
C82 C78 C67 121.8(5) . . ?
C52 C80 C77 119.7(4) . . ?
C52 C80 C71 116.8(4) . . ?
C77 C80 C71 123.4(4) . . ?
C136 O81 Ti12 152.0(6) . . ?
C78 C82 C92 119.4(5) . . ?
C91 C83 C95 120.8(5) . . ?
C97 C84 C66 119.5(5) . . ?
O37 C85 O38 123.7(5) . . ?
O37 C85 C99 118.4(4) . . ?
O38 C85 C99 117.9(5) . . ?
O45 C86 C115 108.4(4) . . ?
O45 C86 C132 108.2(4) . . ?
C115 C86 C132 113.4(5) . . ?
C122 C87 C51 121.9(5) . . ?
O25 C88 O44 124.0(4) . . ?
O25 C88 C64 119.5(5) . . ?
O44 C88 C64 116.5(4) . . ?
C83 C91 C118 121.0(5) . . ?
C94 C92 C82 119.9(5) . . ?
O24 C93 O3 121.7(5) . . ?
O24 C93 C98 118.4(4) . . ?
O3 C93 C98 119.9(4) . . ?
C92 C94 C72 121.7(5) . . ?
O50 C95 C64 124.0(5) . . ?
O50 C95 C83 116.6(5) . . ?
C64 C95 C83 119.4(5) . . ?
C122 C96 C127 118.4(5) . . ?
C84 C97 C98 121.3(5) . . ?
C97 C98 C58 119.6(5) . . ?
C97 C98 C93 118.6(4) . . ?
C58 C98 C93 121.8(4) . . ?
C121 C99 C109 119.9(5) . . ?
C121 C99 C85 120.7(5) . . ?
C109 C99 C85 119.3(5) . . ?
C109 C100 C151 120.0(6) . . ?
O32 C101 C111 110.1(5) . . ?
O32 C101 C166 109.7(5) . . ?
C111 C101 C166 111.7(6) . . ?
O31 C102 C89 109.2(4) . . ?
O31 C102 C54 110.5(4) . . ?
C89 C102 C54 113.6(5) . . ?
O46 C103 C156 110.9(6) . . ?
O46 C103 C131 109.0(5) . . ?
C156 C103 C131 112.1(6) . . ?
O20 C106 C120 108.8(4) . . ?
O20 C106 C90 107.8(4) . . ?
C120 C106 C90 111.9(5) . . ?
C123 C107 C69 121.7(5) . . ?
C68 C108 C59 118.7(5) . . ?
C100 C109 C99 119.9(5) . . ?
C59 C110 C76 120.6(5) . . ?
O34 C112 C105 110.3(4) . . ?
O34 C112 C119 109.0(4) . . ?
C105 C112 C119 113.4(5) . . ?
C118 C114 C64 120.9(5) . . ?
C73 C117 C123 119.8(6) . . ?
C114 C118 C91 118.5(5) . . ?
O79 C121 C99 124.8(5) . . ?
O79 C121 C148 115.4(5) . . ?
C99 C121 C148 119.8(5) . . ?
C87 C122 C96 120.7(4) . . ?
C107 C123 C117 119.8(5) . . ?
O61 C124 C2AA 109.0(7) . . ?
O61 C124 C116 108.9(6) . . ?
C2AA C124 C116 112.7(6) . . ?
O11 C125 C134 111.0(5) . . ?
O11 C125 C113 109.2(4) . . ?
C134 C125 C113 111.9(5) . . ?
O41 C126 C175 109.7(5) . . ?
O41 C126 C143 109.6(5) . . ?
C175 C126 C143 113.3(6) . . ?
C55 C127 C96 121.3(5) . . ?
C62 C128 C140 121.2(5) . . ?
O16 C129 C130 110.6(5) . . ?
O16 C129 C157 110.6(5) . . ?
C130 C129 C157 111.6(5) . . ?
O81 C136 C178 109.6(6) . . ?
O81 C136 C135 108.3(7) . . ?
C178 C136 C135 115.0(8) . . ?
O49 C137 C142 110.0(6) . . ?
O49 C137 C139 110.3(5) . . ?
C142 C137 C139 114.1(7) . . ?
O63 C138 C152 110.5(6) . . ?
O63 C138 C177 105.8(9) . . ?
C152 C138 C177 114.4(9) . . ?
C52 C140 C128 118.9(5) . . ?
O23 C141 C133 107.9(5) . . ?
O23 C141 C168 108.8(5) . . ?
C133 C141 C168 113.6(6) . . ?
O47 C145 C160 108.0(6) . . ?
O47 C145 C146 110.9(5) . . ?
C160 C145 C146 114.3(6) . . ?
C151 C148 C121 119.6(6) . . ?
O40 C149 C189 111.2(8) . . ?
O40 C149 C3AA 108.0(7) . . ?
C189 C149 C3AA 114.0(12) . . ?
C148 C151 C100 120.8(6) . . ?
O104 C147 C144 111.7(6) . . ?
O104 C147 C1 106.8(7) . . ?
C144 C147 C1 113.6(7) . . ?
O36 C0AA C1AA 111.4(8) . . ?
O36 C0AA C155 112.3(8) . . ?
C1AA C0AA C155 112.5(9) . . ?

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
O50 H50 O44 0.82 1.90 2.587(5) 140.1 .
O79 H79 O38 0.82 1.88 2.599(6) 144.9 .
C89 H89C O4 0.96 2.55 3.267(6) 131.8 .
C105 H10C O22 0.96 2.53 3.232(6) 130.4 .
C113 H11F O24 0.96 2.63 3.240(7) 121.8 .
C130 H13C O26 0.96 2.50 3.235(7) 133.3 .
C146 H14I O48 0.96 2.59 3.271(8) 128.4 .
O104 H104 O17 0.82 2.26 3.066(6) 167.0 .
C3AA H3AA O81 0.96 2.64 3.274(10) 123.6 .

_refine_diff_density_max         2.126
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.167

