#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003440.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003440
loop_
_publ_author_name
'Ellis, David'
'McIntosh, Ruaraidh D.'
'Esquirolea, Susana'
'Viñas, Clara'
'Rosair, Georgina M.'
'Teixidor, Francesc'
'Welch, Alan J.'
_publ_section_title
;
 New 13-vertex metallacarborane sandwich compounds; synthetic and
 structural studies
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1009
_journal_page_last               1017
_journal_paper_doi               10.1039/b716169g
_journal_year                    2008
_chemical_formula_moiety         'C4 H24 B20 Ti, 2(C12 H24 K O6), 2(C H Cl3)'
_chemical_formula_sum            'C30 H74 B20 Cl6 K2 O12 Ti'
_chemical_formula_weight         1181.89
_chemical_name_systematic
;

?

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6324(11)
_cell_length_b                   15.6852(13)
_cell_length_c                   27.643(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.97
_cell_volume                     5910.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            104648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         15426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²+8.8928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                10892
_reflns_number_total             15426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716169g.txt
_cod_data_source_block           x80799
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7003440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti4 Ti 0.75844(5) 0.99889(5) 0.12421(3) 0.01918(14) Uani 1 1 d . . .
C1A C 0.8408(4) 1.0625(3) 0.18275(15) 0.0247(9) Uani 1 1 d . . .
H1A H 0.824(4) 1.046(3) 0.2138(19) 0.030 Uiso 1 1 d . . .
B2A B 0.7797(4) 1.1390(3) 0.15935(19) 0.0254(10) Uani 1 1 d . . .
H2A H 0.7168 1.1656 0.1806 0.031 Uiso 1 1 calc R . .
B3A B 0.9218(4) 1.0068(4) 0.15612(18) 0.0266(11) Uani 1 1 d . . .
H3A H 0.953(4) 0.948(3) 0.1775(18) 0.032 Uiso 1 1 d . . .
B5A B 0.9157(7) 1.1468(7) 0.1726(3) 0.080(4) Uani 1 1 d . . .
H5A H 0.9736 1.1475 0.2013 0.096 Uiso 1 1 calc R . .
B6A B 0.7738(4) 1.1423(4) 0.0951(2) 0.0290(12) Uani 1 1 d . . .
H6A H 0.713(4) 1.169(3) 0.0756(19) 0.035 Uiso 1 1 d . . .
B7A B 0.9217(4) 1.0086(4) 0.09154(19) 0.0256(11) Uani 1 1 d . . .
H7A H 0.9449 0.9489 0.0725 0.031 Uiso 1 1 calc R . .
B8A B 1.0077(3) 1.0706(3) 0.1230(2) 0.0270(10) Uani 1 1 d . . .
H8A H 1.087(4) 1.054(3) 0.1255(19) 0.032 Uiso 1 1 d . . .
B9A B 0.8563(4) 1.2106(3) 0.1263(2) 0.0262(10) Uani 1 1 d . . .
H9A H 0.838(4) 1.277(3) 0.1284(18) 0.031 Uiso 1 1 d . . .
C10A C 0.8395(3) 1.0708(3) 0.06654(15) 0.0303(11) Uani 1 1 d . . .
H10A H 0.8058 1.0404 0.0339 0.036 Uiso 1 1 calc R . .
B11A B 0.9753(4) 1.1776(4) 0.1192(4) 0.062(2) Uani 1 1 d . . .
H11A H 1.038(5) 1.220(4) 0.121(3) 0.074 Uiso 1 1 d . . .
B12A B 0.8788(5) 1.1858(5) 0.0685(3) 0.0476(16) Uani 1 1 d . . .
H12A H 0.875(5) 1.237(4) 0.034(2) 0.057 Uiso 1 1 d . . .
B13A B 0.9568(7) 1.1094(5) 0.0699(3) 0.078(4) Uani 1 1 d . . .
H13A H 1.0038 1.1170 0.0369 0.093 Uiso 1 1 calc R . .
C1B C 0.6005(3) 1.0159(3) 0.12173(16) 0.0216(8) Uani 1 1 d . . .
H1B H 0.567(4) 1.070(3) 0.1243(19) 0.026 Uiso 1 1 d . . .
B2B B 0.6128(3) 0.9745(3) 0.17327(17) 0.0204(9) Uani 1 1 d . . .
H2B H 0.5963 1.0166 0.2049 0.024 Uiso 1 1 calc R . .
B3B B 0.6197(4) 0.9694(4) 0.07283(17) 0.0263(11) Uani 1 1 d . . .
H3B H 0.599(4) 1.004(3) 0.0408(18) 0.032 Uiso 1 1 d . . .
B5B B 0.5264(3) 0.9244(3) 0.1229(2) 0.0237(9) Uani 1 1 d . . .
H5B H 0.446(4) 0.947(3) 0.1249(18) 0.028 Uiso 1 1 d . . .
B6B B 0.7014(3) 0.8928(3) 0.17911(18) 0.0216(10) Uani 1 1 d . . .
H6B H 0.752(4) 0.887(3) 0.2096(17) 0.026 Uiso 1 1 d . . .
B7B B 0.7075(4) 0.8856(4) 0.07204(19) 0.0295(12) Uani 1 1 d . . .
H7B H 0.7571 0.8829 0.0398 0.035 Uiso 1 1 calc R . .
B8B B 0.5810(4) 0.8605(4) 0.06963(19) 0.0275(11) Uani 1 1 d . . .
H8B H 0.541(4) 0.848(3) 0.0328(18) 0.033 Uiso 1 1 d . . .
B9B B 0.5749(4) 0.8648(4) 0.17849(18) 0.0234(10) Uani 1 1 d . . .
H9B H 0.5297 0.8497 0.2112 0.028 Uiso 1 1 calc R . .
C10B C 0.7453(3) 0.8537(3) 0.12657(18) 0.0271(9) Uani 1 1 d . . .
H10B H 0.811(4) 0.824(3) 0.1361(18) 0.033 Uiso 1 1 d . . .
B11B B 0.5512(3) 0.8096(3) 0.1244(2) 0.0253(10) Uani 1 1 d . . .
H11B H 0.489(4) 0.765(3) 0.1226(18) 0.030 Uiso 1 1 d . . .
B12B B 0.6611(4) 0.7912(4) 0.1576(2) 0.0299(12) Uani 1 1 d . . .
H12B H 0.686(4) 0.733(4) 0.1799(18) 0.036 Uiso 1 1 d . . .
B13B B 0.6639(4) 0.7875(4) 0.0943(2) 0.0277(11) Uani 1 1 d . . .
H13B H 0.692(4) 0.727(3) 0.0796(18) 0.033 Uiso 1 1 d . . .
K1 K 0.62231(7) 0.91590(7) 0.29442(3) 0.0253(2) Uani 1 1 d . . .
O1 O 0.5946(2) 1.0931(2) 0.31335(11) 0.0268(7) Uani 1 1 d . . .
C11 C 0.6721(4) 1.1437(3) 0.29422(17) 0.0303(10) Uani 1 1 d . . .
H11C H 0.6613 1.2045 0.3022 0.036 Uiso 1 1 calc R . .
H11D H 0.6746 1.1378 0.2586 0.036 Uiso 1 1 calc R . .
C12 C 0.7664(4) 1.1135(3) 0.31615(17) 0.0326(11) Uani 1 1 d . . .
H12C H 0.8211 1.1507 0.3057 0.039 Uiso 1 1 calc R . .
H12D H 0.7621 1.1157 0.3519 0.039 Uiso 1 1 calc R . .
O2 O 0.7838(2) 1.0279(2) 0.30072(11) 0.0277(7) Uani 1 1 d . . .
C13 C 0.8756(3) 0.9961(4) 0.31728(16) 0.0330(11) Uani 1 1 d . . .
H13C H 0.8759 0.9929 0.3530 0.040 Uiso 1 1 calc R . .
H13D H 0.9292 1.0347 0.3070 0.040 Uiso 1 1 calc R . .
C14 C 0.8912(3) 0.9084(4) 0.29603(17) 0.0328(11) Uani 1 1 d . . .
H14A H 0.8900 0.9113 0.2603 0.039 Uiso 1 1 calc R . .
H14B H 0.9557 0.8856 0.3062 0.039 Uiso 1 1 calc R . .
O3 O 0.8143(2) 0.8546(2) 0.31304(12) 0.0314(7) Uani 1 1 d . . .
C15 C 0.8231(4) 0.7688(3) 0.2952(2) 0.0409(13) Uani 1 1 d . . .
H15A H 0.8917 0.7487 0.2980 0.049 Uiso 1 1 calc R . .
H15B H 0.8035 0.7661 0.2607 0.049 Uiso 1 1 calc R . .
C16 C 0.7566(4) 0.7146(4) 0.3252(2) 0.0449(14) Uani 1 1 d . . .
H16A H 0.7638 0.6539 0.3160 0.054 Uiso 1 1 calc R . .
H16B H 0.7733 0.7207 0.3599 0.054 Uiso 1 1 calc R . .
O4 O 0.6581(2) 0.7426(2) 0.31666(14) 0.0393(9) Uani 1 1 d . . .
C17 C 0.5904(4) 0.6998(4) 0.3461(3) 0.0544(18) Uani 1 1 d . . .
H17A H 0.6047 0.7116 0.3806 0.065 Uiso 1 1 calc R . .
H17B H 0.5956 0.6375 0.3408 0.065 Uiso 1 1 calc R . .
C18 C 0.4889(4) 0.7295(3) 0.3339(3) 0.0563(18) Uani 1 1 d . . .
H18A H 0.4762 0.7211 0.2990 0.068 Uiso 1 1 calc R . .
H18B H 0.4401 0.6960 0.3523 0.068 Uiso 1 1 calc R . .
O5 O 0.4803(2) 0.8173(2) 0.34583(13) 0.0300(7) Uani 1 1 d . . .
C19 C 0.3825(4) 0.8439(3) 0.3378(2) 0.0380(12) Uani 1 1 d . . .
H19A H 0.3372 0.8101 0.3582 0.046 Uiso 1 1 calc R . .
H19B H 0.3645 0.8349 0.3035 0.046 Uiso 1 1 calc R . .
C20 C 0.3746(4) 0.9371(3) 0.3505(2) 0.0402(13) Uani 1 1 d . . .
H20A H 0.3060 0.9566 0.3466 0.048 Uiso 1 1 calc R . .
H20B H 0.3944 0.9463 0.3845 0.048 Uiso 1 1 calc R . .
O6 O 0.4370(2) 0.9832(2) 0.31907(13) 0.0312(7) Uani 1 1 d . . .
C21 C 0.4247(4) 1.0730(3) 0.3245(2) 0.0345(11) Uani 1 1 d . . .
H21A H 0.4314 1.0892 0.3589 0.041 Uiso 1 1 calc R . .
H21B H 0.3586 1.0901 0.3132 0.041 Uiso 1 1 calc R . .
C22 C 0.5015(4) 1.1164(3) 0.29497(18) 0.0301(10) Uani 1 1 d . . .
H22A H 0.4959 1.0989 0.2607 0.036 Uiso 1 1 calc R . .
H22B H 0.4930 1.1790 0.2968 0.036 Uiso 1 1 calc R . .
K2 K 0.64263(7) 0.91569(7) -0.04592(4) 0.0297(2) Uani 1 1 d . . .
O7 O 0.6786(2) 0.7423(2) -0.06868(14) 0.0362(8) Uani 1 1 d . . .
C23 C 0.6130(4) 0.6991(4) -0.1000(3) 0.0485(15) Uani 1 1 d . . .
H23A H 0.6196 0.6367 -0.0956 0.058 Uiso 1 1 calc R . .
H23B H 0.6285 0.7129 -0.1341 0.058 Uiso 1 1 calc R . .
C24 C 0.5112(4) 0.7260(4) -0.0885(3) 0.062(2) Uani 1 1 d . . .
H24A H 0.4641 0.6936 -0.1086 0.075 Uiso 1 1 calc R . .
H24B H 0.4966 0.7142 -0.0541 0.075 Uiso 1 1 calc R . .
O8 O 0.5014(3) 0.8151(2) -0.09794(17) 0.0452(10) Uani 1 1 d . . .
C25 C 0.4038(4) 0.8434(4) -0.0892(3) 0.060(2) Uani 1 1 d . . .
H25A H 0.3868 0.8343 -0.0548 0.072 Uiso 1 1 calc R . .
H25B H 0.3575 0.8101 -0.1093 0.072 Uiso 1 1 calc R . .
C26 C 0.3952(4) 0.9354(4) -0.1013(2) 0.0485(15) Uani 1 1 d . . .
H26A H 0.4144 0.9450 -0.1354 0.058 Uiso 1 1 calc R . .
H26B H 0.3265 0.9543 -0.0972 0.058 Uiso 1 1 calc R . .
O9 O 0.4578(3) 0.9832(2) -0.07009(13) 0.0384(9) Uani 1 1 d . . .
C27 C 0.4461(4) 1.0730(4) -0.0771(2) 0.0450(15) Uani 1 1 d . . .
H27A H 0.3793 1.0908 -0.0674 0.054 Uiso 1 1 calc R . .
H27B H 0.4554 1.0874 -0.1117 0.054 Uiso 1 1 calc R . .
C28 C 0.5203(5) 1.1177(4) -0.0473(2) 0.0530(17) Uani 1 1 d . . .
H28A H 0.5121 1.1801 -0.0504 0.064 Uiso 1 1 calc R . .
H28B H 0.5121 1.1020 -0.0128 0.064 Uiso 1 1 calc R . .
O10 O 0.6163(3) 1.0927(2) -0.06401(12) 0.0381(8) Uani 1 1 d . . .
C29 C 0.6937(5) 1.1441(4) -0.0453(2) 0.0511(17) Uani 1 1 d . . .
H29A H 0.6960 1.1392 -0.0096 0.061 Uiso 1 1 calc R . .
H29B H 0.6824 1.2046 -0.0538 0.061 Uiso 1 1 calc R . .
C30 C 0.7874(5) 1.1145(4) -0.0665(2) 0.0456(14) Uani 1 1 d . . .
H30A H 0.7842 1.1174 -0.1022 0.055 Uiso 1 1 calc R . .
H30B H 0.8418 1.1515 -0.0554 0.055 Uiso 1 1 calc R . .
O11 O 0.8038(3) 1.0291(2) -0.05137(11) 0.0360(8) Uani 1 1 d . . .
C31 C 0.8963(4) 0.9952(4) -0.06723(18) 0.0406(13) Uani 1 1 d . . .
H31A H 0.9502 1.0334 -0.0569 0.049 Uiso 1 1 calc R . .
H31B H 0.8973 0.9913 -0.1030 0.049 Uiso 1 1 calc R . .
C32 C 0.9101(3) 0.9092(4) -0.04576(18) 0.0388(13) Uani 1 1 d . . .
H32A H 0.9752 0.8862 -0.0548 0.047 Uiso 1 1 calc R . .
H32B H 0.9065 0.9126 -0.0100 0.047 Uiso 1 1 calc R . .
O12 O 0.8349(2) 0.8553(2) -0.06364(11) 0.0296(7) Uani 1 1 d . . .
C33 C 0.8411(4) 0.7710(4) -0.04505(18) 0.0361(12) Uani 1 1 d . . .
H33A H 0.8189 0.7698 -0.0110 0.043 Uiso 1 1 calc R . .
H33B H 0.9099 0.7507 -0.0463 0.043 Uiso 1 1 calc R . .
C34 C 0.7779(4) 0.7152(4) -0.07500(19) 0.0368(12) Uani 1 1 d . . .
H34A H 0.7968 0.7197 -0.1095 0.044 Uiso 1 1 calc R . .
H34B H 0.7852 0.6551 -0.0648 0.044 Uiso 1 1 calc R . .
C1S C 0.6689(4) 0.5522(5) 0.7803(2) 0.0590(19) Uani 1 1 d . . .
H1S H 0.6175 0.5426 0.8055 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.64682(14) 0.65222(17) 0.75272(7) 0.0847(7) Uani 1 1 d . . .
Cl2 Cl 0.78409(12) 0.55353(15) 0.80877(6) 0.0693(5) Uani 1 1 d . . .
Cl3 Cl 0.6611(2) 0.4699(2) 0.73776(9) 0.1258(12) Uani 1 1 d . . .
C2S C 0.2012(6) 0.0521(4) 1.0209(2) 0.0592(18) Uani 1 1 d . . .
H2S H 0.1503 0.0609 1.0464 0.071 Uiso 1 1 calc R . .
Cl4 Cl 0.19964(17) 0.14044(11) 0.98167(7) 0.0759(6) Uani 1 1 d . . .
Cl5 Cl 0.31675(18) 0.04026(15) 1.04949(7) 0.0842(7) Uani 1 1 d . . .
Cl6 Cl 0.17242(11) -0.04152(10) 0.98877(6) 0.0487(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B Ti4 C1A 118.19(17) . . ?
C1B Ti4 C10A 113.84(17) . . ?
C1A Ti4 C10A 92.47(16) . . ?
C1B Ti4 C10B 92.61(15) . . ?
C1A Ti4 C10B 117.96(18) . . ?
C10A Ti4 C10B 124.06(18) . . ?
C1B Ti4 B6B 77.42(16) . . ?
C1A Ti4 B6B 90.82(17) . . ?
C10A Ti4 B6B 164.67(17) . . ?
C10B Ti4 B6B 42.30(17) . . ?
C1B Ti4 B7B 77.54(18) . . ?
C1A Ti4 B7B 157.7(2) . . ?
C10A Ti4 B7B 95.07(18) . . ?
C10B Ti4 B7B 41.76(19) . . ?
B6B Ti4 B7B 76.73(16) . . ?
C1B Ti4 B3A 157.84(18) . . ?
C1A Ti4 B3A 40.05(19) . . ?
C10A Ti4 B3A 77.18(17) . . ?
C10B Ti4 B3A 96.54(18) . . ?
B6B Ti4 B3A 96.02(17) . . ?
B7B Ti4 B3A 122.0(2) . . ?
C1B Ti4 B6A 87.77(17) . . ?
C1A Ti4 B6A 77.18(17) . . ?
C10A Ti4 B6A 41.12(19) . . ?
C10B Ti4 B6A 162.00(19) . . ?
B6B Ti4 B6A 153.82(19) . . ?
B7B Ti4 B6A 121.3(2) . . ?
B3A Ti4 B6A 89.63(18) . . ?
C1B Ti4 B7A 153.86(18) . . ?
C1A Ti4 B7A 77.06(18) . . ?
C10A Ti4 B7A 41.09(17) . . ?
C10B Ti4 B7A 98.40(18) . . ?
B6B Ti4 B7A 125.80(18) . . ?
B7B Ti4 B7A 95.12(19) . . ?
B3A Ti4 B7A 43.63(16) . . ?
B6A Ti4 B7A 74.55(19) . . ?
C1B Ti4 B3B 39.32(18) . . ?
C1A Ti4 B3B 156.61(18) . . ?
C10A Ti4 B3B 93.70(17) . . ?
C10B Ti4 B3B 76.35(18) . . ?
B6B Ti4 B3B 89.15(17) . . ?
B7B Ti4 B3B 43.5(2) . . ?
B3A Ti4 B3B 162.83(19) . . ?
B6A Ti4 B3B 92.93(18) . . ?
B7A Ti4 B3B 121.13(18) . . ?
C1B Ti4 B2A 91.16(17) . . ?
C1A Ti4 B2A 40.07(17) . . ?
C10A Ti4 B2A 76.67(18) . . ?
C10B Ti4 B2A 154.52(19) . . ?
B6B Ti4 B2A 114.68(17) . . ?
B7B Ti4 B2A 162.10(19) . . ?
B3A Ti4 B2A 72.16(19) . . ?
B6A Ti4 B2A 43.34(17) . . ?
B7A Ti4 B2A 88.98(18) . . ?
B3B Ti4 B2A 120.34(19) . . ?
C1B Ti4 B2B 39.46(16) . . ?
C1A Ti4 B2B 94.46(17) . . ?
C10A Ti4 B2B 151.20(17) . . ?
C10B Ti4 B2B 76.32(16) . . ?
B6B Ti4 B2B 43.05(16) . . ?
B7B Ti4 B2B 88.98(17) . . ?
B3A Ti4 B2B 124.08(16) . . ?
B6A Ti4 B2B 113.95(18) . . ?
B7A Ti4 B2B 166.68(16) . . ?
B3B Ti4 B2B 69.99(15) . . ?
B2A Ti4 B2B 90.98(17) . . ?
B3A C1A B2A 126.0(4) . . ?
B3A C1A B5A 86.2(5) . . ?
B2A C1A B5A 70.1(4) . . ?
B3A C1A Ti4 76.4(2) . . ?
B2A C1A Ti4 77.1(3) . . ?
B5A C1A Ti4 122.5(3) . . ?
B3A C1A H1A 116(3) . . ?
B2A C1A H1A 118(3) . . ?
B5A C1A H1A 122(3) . . ?
Ti4 C1A H1A 115(3) . . ?
C1A B2A B6A 116.7(4) . . ?
C1A B2A B9A 112.1(4) . . ?
B6A B2A B9A 59.8(3) . . ?
C1A B2A B5A 57.3(4) . . ?
B6A B2A B5A 103.6(4) . . ?
B9A B2A B5A 59.0(3) . . ?
C1A B2A Ti4 62.8(2) . . ?
B6A B2A Ti4 67.7(3) . . ?
B9A B2A Ti4 115.9(3) . . ?
B5A B2A Ti4 104.7(4) . . ?
C1A B2A H2A 117.9 . . ?
B6A B2A H2A 118.5 . . ?
B9A B2A H2A 118.7 . . ?
B5A B2A H2A 128.6 . . ?
Ti4 B2A H2A 117.2 . . ?
C1A B3A B7A 117.1(4) . . ?
C1A B3A B8A 112.6(4) . . ?
B7A B3A B8A 58.8(3) . . ?
C1A B3A Ti4 63.5(2) . . ?
B7A B3A Ti4 68.4(2) . . ?
B8A B3A Ti4 116.7(3) . . ?
C1A B3A H3A 117(2) . . ?
B7A B3A H3A 121(3) . . ?
B8A B3A H3A 117(3) . . ?
Ti4 B3A H3A 119(3) . . ?
C1A B5A B11A 129.3(6) . . ?
C1A B5A B9A 106.2(4) . . ?
B11A B5A B9A 57.4(4) . . ?
C1A B5A B2A 52.5(3) . . ?
B11A B5A B2A 108.0(5) . . ?
B9A B5A B2A 57.5(3) . . ?
C1A B5A H5A 108.3 . . ?
B11A B5A H5A 105.6 . . ?
B9A B5A H5A 144.1 . . ?
B2A B5A H5A 145.9 . . ?
C10A B6A B12A 67.5(4) . . ?
C10A B6A B9A 107.5(4) . . ?
B12A B6A B9A 56.7(3) . . ?
C10A B6A B2A 115.9(4) . . ?
B12A B6A B2A 113.2(4) . . ?
B9A B6A B2A 60.3(3) . . ?
C10A B6A Ti4 64.4(3) . . ?
B12A B6A Ti4 125.4(4) . . ?
B9A B6A Ti4 117.3(3) . . ?
B2A B6A Ti4 69.0(3) . . ?
C10A B6A H6A 117(3) . . ?
B12A B6A H6A 105(3) . . ?
B9A B6A H6A 120(3) . . ?
B2A B6A H6A 123(3) . . ?
Ti4 B6A H6A 118(3) . . ?
C10A B7A B8A 109.7(4) . . ?
C10A B7A B13A 60.4(4) . . ?
B8A B7A B13A 59.2(3) . . ?
C10A B7A B3A 115.5(4) . . ?
B8A B7A B3A 60.8(3) . . ?
B13A B7A B3A 110.7(5) . . ?
C10A B7A Ti4 64.1(2) . . ?
B8A B7A Ti4 117.8(3) . . ?
B13A B7A Ti4 115.9(5) . . ?
B3A B7A Ti4 67.9(2) . . ?
C10A B7A H7A 119.5 . . ?
B8A B7A H7A 120.5 . . ?
B13A B7A H7A 121.0 . . ?
B3A B7A H7A 117.2 . . ?
Ti4 B7A H7A 112.7 . . ?
B13A B8A B11A 60.5(5) . . ?
B13A B8A B7A 60.5(3) . . ?
B11A B8A B7A 109.5(4) . . ?
B13A B8A B3A 111.5(4) . . ?
B11A B8A B3A 113.8(4) . . ?
B7A B8A B3A 60.5(3) . . ?
B13A B8A H8A 121(3) . . ?
B11A B8A H8A 119(3) . . ?
B7A B8A H8A 123(3) . . ?
B3A B8A H8A 118(3) . . ?
B12A B9A B11A 69.3(5) . . ?
B12A B9A B6A 60.7(4) . . ?
B11A B9A B6A 111.1(4) . . ?
B12A B9A B2A 116.7(4) . . ?
B11A B9A B2A 114.9(4) . . ?
B6A B9A B2A 59.9(3) . . ?
B12A B9A B5A 117.6(6) . . ?
B11A B9A B5A 59.5(5) . . ?
B6A B9A B5A 107.0(4) . . ?
B2A B9A B5A 63.5(3) . . ?
B12A B9A H9A 109(3) . . ?
B11A B9A H9A 121(3) . . ?
B6A B9A H9A 118(3) . . ?
B2A B9A H9A 117(3) . . ?
B5A B9A H9A 127(3) . . ?
B6A C10A B7A 125.3(4) . . ?
B6A C10A B13A 104.0(5) . . ?
B7A C10A B13A 63.2(4) . . ?
B6A C10A B12A 59.1(3) . . ?
B7A C10A B12A 111.3(4) . . ?
B13A C10A B12A 52.7(4) . . ?
B6A C10A Ti4 74.5(2) . . ?
B7A C10A Ti4 74.8(2) . . ?
B13A C10A Ti4 126.8(3) . . ?
B12A C10A Ti4 127.0(3) . . ?
B6A C10A H10A 117.1 . . ?
B7A C10A H10A 111.5 . . ?
B13A C10A H10A 125.3 . . ?
B12A C10A H10A 123.3 . . ?
Ti4 C10A H10A 99.0 . . ?
B9A B11A B8A 121.7(4) . . ?
B9A B11A B13A 97.9(6) . . ?
B8A B11A B13A 59.7(4) . . ?
B9A B11A B5A 63.1(5) . . ?
B8A B11A B5A 78.5(6) . . ?
B13A B11A B5A 114.9(5) . . ?
B9A B11A B12A 54.4(4) . . ?
B8A B11A B12A 106.4(5) . . ?
B13A B11A B12A 51.4(5) . . ?
B5A B11A B12A 108.3(4) . . ?
B9A B11A H11A 124(4) . . ?
B8A B11A H11A 113(4) . . ?
B13A B11A H11A 121(4) . . ?
B5A B11A H11A 120(4) . . ?
B12A B11A H11A 122(4) . . ?
B13A B12A B9A 105.8(5) . . ?
B13A B12A B6A 104.0(5) . . ?
B9A B12A B6A 62.6(3) . . ?
B13A B12A C10A 58.2(4) . . ?
B9A B12A C10A 101.5(4) . . ?
B6A B12A C10A 53.5(3) . . ?
B13A B12A B11A 58.6(4) . . ?
B9A B12A B11A 56.3(4) . . ?
B6A B12A B11A 103.1(5) . . ?
C10A B12A B11A 98.7(4) . . ?
B13A B12A H12A 122(3) . . ?
B9A B12A H12A 125(3) . . ?
B6A B12A H12A 123(3) . . ?
C10A B12A H12A 126(3) . . ?
B11A B12A H12A 129(3) . . ?
B12A B13A C10A 69.1(5) . . ?
B12A B13A B8A 123.3(7) . . ?
C10A B13A B8A 107.2(4) . . ?
B12A B13A B11A 70.0(6) . . ?
C10A B13A B11A 113.1(7) . . ?
B8A B13A B11A 59.8(4) . . ?
B12A B13A B7A 120.0(7) . . ?
C10A B13A B7A 56.4(3) . . ?
B8A B13A B7A 60.3(3) . . ?
B11A B13A B7A 108.9(5) . . ?
B12A B13A H13A 106.3 . . ?
C10A B13A H13A 121.8 . . ?
B8A B13A H13A 119.8 . . ?
B11A B13A H13A 119.1 . . ?
B7A B13A H13A 121.9 . . ?
B3B C1B B2B 125.0(4) . . ?
B3B C1B B5B 74.4(3) . . ?
B2B C1B B5B 73.0(3) . . ?
B3B C1B Ti4 78.7(3) . . ?
B2B C1B Ti4 79.4(2) . . ?
B5B C1B Ti4 118.0(3) . . ?
B3B C1B H1B 124(3) . . ?
B2B C1B H1B 110(3) . . ?
B5B C1B H1B 117(3) . . ?
Ti4 C1B H1B 125(3) . . ?
C1B B2B B6B 117.0(4) . . ?
C1B B2B B9B 115.8(3) . . ?
B6B B2B B9B 59.8(3) . . ?
C1B B2B B5B 57.7(3) . . ?
B6B B2B B5B 100.6(3) . . ?
B9B B2B B5B 60.6(3) . . ?
C1B B2B Ti4 61.2(2) . . ?
B6B B2B Ti4 66.9(2) . . ?
B9B B2B Ti4 115.4(3) . . ?
B5B B2B Ti4 99.0(2) . . ?
C1B B2B K1 170.0(3) . . ?
B6B B2B K1 72.2(2) . . ?
B9B B2B K1 71.4(2) . . ?
B5B B2B K1 126.4(2) . . ?
Ti4 B2B K1 123.22(17) . . ?
C1B B2B H2B 116.2 . . ?
B6B B2B H2B 119.6 . . ?
B9B B2B H2B 116.3 . . ?
B5B B2B H2B 131.5 . . ?
Ti4 B2B H2B 120.4 . . ?
K1 B2B H2B 53.9 . . ?
C1B B3B B7B 118.0(4) . . ?
C1B B3B B8B 116.1(4) . . ?
B7B B3B B8B 59.5(3) . . ?
C1B B3B B5B 57.3(3) . . ?
B7B B3B B5B 100.1(3) . . ?
B8B B3B B5B 60.8(3) . . ?
C1B B3B Ti4 62.0(2) . . ?
B7B B3B Ti4 67.7(2) . . ?
B8B B3B Ti4 116.3(3) . . ?
B5B B3B Ti4 99.1(2) . . ?
C1B B3B K2 165.5(3) . . ?
B7B B3B K2 75.1(2) . . ?
B8B B3B K2 75.1(2) . . ?
B5B B3B K2 129.6(3) . . ?
Ti4 B3B K2 122.9(2) . . ?
C1B B3B H3B 116(3) . . ?
B7B B3B H3B 122(3) . . ?
B8B B3B H3B 111(3) . . ?
B5B B3B H3B 126(3) . . ?
Ti4 B3B H3B 126(3) . . ?
K2 B3B H3B 50(3) . . ?
C1B B5B B11B 134.2(3) . . ?
C1B B5B B9B 102.4(3) . . ?
B11B B5B B9B 55.9(3) . . ?
C1B B5B B8B 100.9(3) . . ?
B11B B5B B8B 55.6(3) . . ?
B9B B5B B8B 103.0(3) . . ?
C1B B5B B2B 49.3(2) . . ?
B11B B5B B2B 105.3(3) . . ?
B9B B5B B2B 55.0(3) . . ?
B8B B5B B2B 120.8(3) . . ?
C1B B5B B3B 48.3(2) . . ?
B11B B5B B3B 104.1(3) . . ?
B9B B5B B3B 120.4(3) . . ?
B8B B5B B3B 54.0(3) . . ?
B2B B5B B3B 88.2(3) . . ?
C1B B5B H5B 107(2) . . ?
B11B B5B H5B 118(2) . . ?
B9B B5B H5B 116(3) . . ?
B8B B5B H5B 124(3) . . ?
B2B B5B H5B 114(2) . . ?
B3B B5B H5B 122(3) . . ?
C10B B6B B2B 115.3(4) . . ?
C10B B6B B9B 104.2(3) . . ?
B2B B6B B9B 61.0(3) . . ?
C10B B6B B12B 59.9(3) . . ?
B2B B6B B12B 113.9(3) . . ?
B9B B6B B12B 58.6(3) . . ?
C10B B6B Ti4 65.8(2) . . ?
B2B B6B Ti4 70.1(2) . . ?
B9B B6B Ti4 118.8(3) . . ?
B12B B6B Ti4 120.7(3) . . ?
C10B B6B K1 164.4(3) . . ?
B2B B6B K1 77.9(2) . . ?
B9B B6B K1 74.1(2) . . ?
B12B B6B K1 108.1(3) . . ?
Ti4 B6B K1 129.00(19) . . ?
C10B B6B H6B 114(3) . . ?
B2B B6B H6B 124(3) . . ?
B9B B6B H6B 127(3) . . ?
B12B B6B H6B 112(3) . . ?
Ti4 B6B H6B 110(3) . . ?
K1 B6B H6B 59(2) . . ?
C10B B7B B13B 61.7(3) . . ?
C10B B7B B8B 105.6(4) . . ?
B13B B7B B8B 59.3(3) . . ?
C10B B7B B3B 114.7(4) . . ?
B13B B7B B3B 114.4(4) . . ?
B8B B7B B3B 60.6(3) . . ?
C10B B7B Ti4 65.7(2) . . ?
B13B B7B Ti4 122.4(3) . . ?
B8B B7B Ti4 118.1(3) . . ?
B3B B7B Ti4 68.8(2) . . ?
C10B B7B K2 169.9(3) . . ?
B13B B7B K2 111.6(3) . . ?
B8B B7B K2 75.1(3) . . ?
B3B B7B K2 74.6(2) . . ?
Ti4 B7B K2 123.3(2) . . ?
C10B B7B H7B 121.4 . . ?
B13B B7B H7B 116.7 . . ?
B8B B7B H7B 123.3 . . ?
B3B B7B H7B 116.4 . . ?
Ti4 B7B H7B 109.5 . . ?
K2 B7B H7B 53.2 . . ?
B13B B8B B11B 61.0(3) . . ?
B13B B8B B7B 60.1(3) . . ?
B11B B8B B7B 107.1(4) . . ?
B13B B8B B3B 114.5(4) . . ?
B11B B8B B3B 117.3(4) . . ?
B7B B8B B3B 59.9(3) . . ?
B13B B8B B5B 106.9(4) . . ?
B11B B8B B5B 59.3(3) . . ?
B7B B8B B5B 103.4(3) . . ?
B3B B8B B5B 65.2(3) . . ?
B13B B8B K2 111.9(3) . . ?
B11B B8B K2 167.7(3) . . ?
B7B B8B K2 74.9(2) . . ?
B3B B8B K2 74.4(2) . . ?
B5B B8B K2 132.6(3) . . ?
B13B B8B H8B 122(3) . . ?
B11B B8B H8B 125(3) . . ?
B7B B8B H8B 121(3) . . ?
B3B B8B H8B 110(3) . . ?
B5B B8B H8B 125(3) . . ?
K2 B8B H8B 49(3) . . ?
B12B B9B B11B 61.1(3) . . ?
B12B B9B B6B 60.9(3) . . ?
B11B B9B B6B 108.0(4) . . ?
B12B B9B B2B 114.3(4) . . ?
B11B B9B B2B 117.1(4) . . ?
B6B B9B B2B 59.2(3) . . ?
B12B B9B B5B 106.9(4) . . ?
B11B B9B B5B 59.7(3) . . ?
B6B B9B B5B 102.8(3) . . ?
B2B B9B B5B 64.4(3) . . ?
B12B B9B K1 110.1(3) . . ?
B11B B9B K1 164.3(3) . . ?
B6B B9B K1 75.3(2) . . ?
B2B B9B K1 78.1(2) . . ?
B5B B9B K1 135.5(3) . . ?
B12B B9B H9B 119.9 . . ?
B11B B9B H9B 118.8 . . ?
B6B B9B H9B 125.3 . . ?
B2B B9B H9B 115.1 . . ?
B5B B9B H9B 124.1 . . ?
K1 B9B H9B 52.2 . . ?
B7B C10B B6B 124.0(4) . . ?
B7B C10B B12B 114.3(4) . . ?
B6B C10B B12B 63.0(3) . . ?
B7B C10B B13B 61.7(3) . . ?
B6B C10B B13B 115.2(3) . . ?
B12B C10B B13B 60.0(3) . . ?
B7B C10B Ti4 72.5(3) . . ?
B6B C10B Ti4 71.9(2) . . ?
B12B C10B Ti4 128.9(3) . . ?
B13B C10B Ti4 128.5(3) . . ?
B7B C10B H10B 129(3) . . ?
B6B C10B H10B 104(3) . . ?
B12B C10B H10B 101(3) . . ?
B13B C10B H10B 114(3) . . ?
Ti4 C10B H10B 112(3) . . ?
B9B B11B B8B 117.8(3) . . ?
B9B B11B B12B 59.1(3) . . ?
B8B B11B B12B 108.8(4) . . ?
B9B B11B B13B 109.5(3) . . ?
B8B B11B B13B 59.2(3) . . ?
B12B B11B B13B 58.9(3) . . ?
B9B B11B B5B 64.5(3) . . ?
B8B B11B B5B 65.0(3) . . ?
B12B B11B B5B 109.0(3) . . ?
B13B B11B B5B 109.9(3) . . ?
B9B B11B H11B 120(3) . . ?
B8B B11B H11B 115(3) . . ?
B12B B11B H11B 125(3) . . ?
B13B B11B H11B 121(3) . . ?
B5B B11B H11B 119(3) . . ?
C10B B12B B9B 103.6(4) . . ?
C10B B12B B13B 60.7(3) . . ?
B9B B12B B13B 111.5(4) . . ?
C10B B12B B11B 102.1(4) . . ?
B9B B12B B11B 59.8(3) . . ?
B13B B12B B11B 60.6(3) . . ?
C10B B12B B6B 57.1(3) . . ?
B9B B12B B6B 60.5(3) . . ?
B13B B12B B6B 110.8(4) . . ?
B11B B12B B6B 106.6(4) . . ?
C10B B12B H12B 121(3) . . ?
B9B B12B H12B 123(3) . . ?
B13B B12B H12B 120(3) . . ?
B11B B12B H12B 131(3) . . ?
B6B B12B H12B 116(3) . . ?
B8B B13B B12B 110.8(4) . . ?
B8B B13B B7B 60.6(3) . . ?
B12B B13B B7B 109.2(4) . . ?
B8B B13B C10B 102.6(4) . . ?
B12B B13B C10B 59.3(3) . . ?
B7B B13B C10B 56.6(3) . . ?
B8B B13B B11B 59.8(3) . . ?
B12B B13B B11B 60.6(3) . . ?
B7B B13B B11B 106.5(4) . . ?
C10B B13B B11B 101.1(3) . . ?
B8B B13B H13B 130(3) . . ?
B12B B13B H13B 114(3) . . ?
B7B B13B H13B 121(3) . . ?
C10B B13B H13B 119(3) . . ?
B11B B13B H13B 129(3) . . ?
O6 K1 O2 116.78(10) . . ?
O6 K1 O4 117.47(10) . . ?
O2 K1 O4 116.77(10) . . ?
O6 K1 O3 155.44(11) . . ?
O2 K1 O3 58.67(10) . . ?
O4 K1 O3 58.37(10) . . ?
O6 K1 O1 58.17(9) . . ?
O2 K1 O1 59.04(9) . . ?
O4 K1 O1 156.75(11) . . ?
O3 K1 O1 114.80(10) . . ?
O6 K1 O5 58.36(9) . . ?
O2 K1 O5 146.62(10) . . ?
O4 K1 O5 59.25(10) . . ?
O3 K1 O5 110.60(10) . . ?
O1 K1 O5 110.25(10) . . ?
O6 K1 B9B 98.47(12) . . ?
O2 K1 B9B 110.90(11) . . ?
O4 K1 B9B 90.64(13) . . ?
O3 K1 B9B 105.61(11) . . ?
O1 K1 B9B 112.41(12) . . ?
O5 K1 B9B 102.40(12) . . ?
O6 K1 B6B 123.57(11) . . ?
O2 K1 B6B 82.89(10) . . ?
O4 K1 B6B 92.70(12) . . ?
O3 K1 B6B 80.82(11) . . ?
O1 K1 B6B 108.61(11) . . ?
O5 K1 B6B 128.81(11) . . ?
B9B K1 B6B 30.57(12) . . ?
O6 K1 B2B 95.77(11) . . ?
O2 K1 B2B 85.65(10) . . ?
O4 K1 B2B 118.03(12) . . ?
O3 K1 B2B 107.40(11) . . ?
O1 K1 B2B 85.09(10) . . ?
O5 K1 B2B 126.67(11) . . ?
B9B K1 B2B 30.48(12) . . ?
B6B K1 B2B 29.84(12) . . ?
O6 K1 H6B 141.3(10) . . ?
O2 K1 H6B 71.4(10) . . ?
O4 K1 H6B 85.5(10) . . ?
O3 K1 H6B 62.8(10) . . ?
O1 K1 H6B 111.9(10) . . ?
O5 K1 H6B 135.4(10) . . ?
B9B K1 H6B 47.6(9) . . ?
B6B K1 H6B 18.3(9) . . ?
B2B K1 H6B 45.7(9) . . ?
C22 O1 C11 112.9(4) . . ?
C22 O1 K1 107.7(3) . . ?
C11 O1 K1 112.1(3) . . ?
O1 C11 C12 108.1(4) . . ?
O1 C11 H11C 110.1 . . ?
C12 C11 H11C 110.1 . . ?
O1 C11 H11D 110.1 . . ?
C12 C11 H11D 110.1 . . ?
H11C C11 H11D 108.4 . . ?
O2 C12 C11 108.6(4) . . ?
O2 C12 H12C 110.0 . . ?
C11 C12 H12C 110.0 . . ?
O2 C12 H12D 110.0 . . ?
C11 C12 H12D 110.0 . . ?
H12C C12 H12D 108.3 . . ?
C13 O2 C12 112.3(4) . . ?
C13 O2 K1 119.2(3) . . ?
C12 O2 K1 118.3(3) . . ?
O2 C13 C14 108.6(4) . . ?
O2 C13 H13C 110.0 . . ?
C14 C13 H13C 110.0 . . ?
O2 C13 H13D 110.0 . . ?
C14 C13 H13D 110.0 . . ?
H13C C13 H13D 108.4 . . ?
O3 C14 C13 107.9(4) . . ?
O3 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C14 O3 C15 112.3(4) . . ?
C14 O3 K1 114.7(3) . . ?
C15 O3 K1 109.4(3) . . ?
O3 C15 C16 106.9(4) . . ?
O3 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O3 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O4 C16 C15 107.6(4) . . ?
O4 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O4 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C17 O4 C16 112.0(4) . . ?
C17 O4 K1 118.3(3) . . ?
C16 O4 K1 119.5(3) . . ?
O4 C17 C18 109.1(5) . . ?
O4 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O4 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O5 C18 C17 109.0(5) . . ?
O5 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O5 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C19 O5 C18 109.1(4) . . ?
C19 O5 K1 113.7(3) . . ?
C18 O5 K1 110.7(3) . . ?
O5 C19 C20 108.5(4) . . ?
O5 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O5 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O6 C20 C19 108.1(4) . . ?
O6 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O6 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 O6 C21 111.7(4) . . ?
C20 O6 K1 119.7(3) . . ?
C21 O6 K1 120.0(3) . . ?
O6 C21 C22 108.1(4) . . ?
O6 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O6 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O1 C22 C21 108.4(4) . . ?
O1 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O1 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O9 K2 O12 156.12(10) . . ?
O9 K2 O11 116.50(12) . . ?
O12 K2 O11 58.79(11) . . ?
O9 K2 O7 117.58(12) . . ?
O12 K2 O7 58.70(10) . . ?
O11 K2 O7 117.18(11) . . ?
O9 K2 O10 58.54(12) . . ?
O12 K2 O10 114.39(11) . . ?
O11 K2 O10 58.35(12) . . ?
O7 K2 O10 156.87(11) . . ?
O9 K2 O8 59.21(11) . . ?
O12 K2 O8 110.49(11) . . ?
O11 K2 O8 146.93(11) . . ?
O7 K2 O8 58.52(11) . . ?
O10 K2 O8 111.33(11) . . ?
O9 K2 B3B 93.07(12) . . ?
O12 K2 B3B 109.57(12) . . ?
O11 K2 B3B 88.13(11) . . ?
O7 K2 B3B 117.87(13) . . ?
O10 K2 B3B 85.21(12) . . ?
O8 K2 B3B 123.83(12) . . ?
O9 K2 B7B 120.75(12) . . ?
O12 K2 B7B 83.04(12) . . ?
O11 K2 B7B 86.36(11) . . ?
O7 K2 B7B 91.98(13) . . ?
O10 K2 B7B 109.63(12) . . ?
O8 K2 B7B 125.15(13) . . ?
B3B K2 B7B 30.26(14) . . ?
O9 K2 B8B 95.57(13) . . ?
O12 K2 B8B 107.76(12) . . ?
O11 K2 B8B 113.59(11) . . ?
O7 K2 B8B 90.39(13) . . ?
O10 K2 B8B 112.40(13) . . ?
O8 K2 B8B 99.43(12) . . ?
B3B K2 B8B 30.44(13) . . ?
B7B K2 B8B 30.07(12) . . ?
O9 K2 C33 158.36(13) . . ?
O12 K2 C33 22.55(11) . . ?
O11 K2 C33 79.01(12) . . ?
O7 K2 C33 41.62(11) . . ?
O10 K2 C33 136.48(13) . . ?
O8 K2 C33 99.41(12) . . ?
B3B K2 C33 102.88(13) . . ?
B7B K2 C33 72.89(13) . . ?
B8B K2 C33 91.10(13) . . ?
O9 K2 H3B 80.3(11) . . ?
O12 K2 H3B 120.2(11) . . ?
O11 K2 H3B 84.3(11) . . ?
O7 K2 H3B 133.8(11) . . ?
O10 K2 H3B 69.3(11) . . ?
O8 K2 H3B 123.5(11) . . ?
B3B K2 H3B 16.8(11) . . ?
B7B K2 H3B 46.5(11) . . ?
B8B K2 H3B 43.9(11) . . ?
C33 K2 H3B 117.8(11) . . ?
O9 K2 H8B 83.3(11) . . ?
O12 K2 H8B 117.9(11) . . ?
O11 K2 H8B 131.7(11) . . ?
O7 K2 H8B 84.0(11) . . ?
O10 K2 H8B 116.5(11) . . ?
O8 K2 H8B 81.4(11) . . ?
B3B K2 H8B 45.2(11) . . ?
B7B K2 H8B 47.9(11) . . ?
B8B K2 H8B 18.4(11) . . ?
C33 K2 H8B 97.5(11) . . ?
H3B K2 H8B 54.6(15) . . ?
C23 O7 C34 112.4(4) . . ?
C23 O7 K2 119.1(3) . . ?
C34 O7 K2 118.4(3) . . ?
O7 C23 C24 108.9(5) . . ?
O7 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O7 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O8 C24 C23 109.1(5) . . ?
O8 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O8 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C25 O8 C24 111.2(4) . . ?
C25 O8 K2 111.7(4) . . ?
C24 O8 K2 112.6(4) . . ?
O8 C25 C26 109.8(5) . . ?
O8 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
O8 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O9 C26 C25 109.1(5) . . ?
O9 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O9 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 O9 C27 111.6(4) . . ?
C26 O9 K2 118.8(3) . . ?
C27 O9 K2 120.1(3) . . ?
O9 C27 C28 108.3(4) . . ?
O9 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O9 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O10 C28 C27 108.2(4) . . ?
O10 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O10 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C29 O10 C28 113.7(5) . . ?
C29 O10 K2 113.3(3) . . ?
C28 O10 K2 108.8(3) . . ?
O10 C29 C30 108.6(4) . . ?
O10 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O10 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O11 C30 C29 108.4(5) . . ?
O11 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O11 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C30 O11 C31 113.4(4) . . ?
C30 O11 K2 119.0(3) . . ?
C31 O11 K2 117.7(3) . . ?
O11 C31 C32 109.0(4) . . ?
O11 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O11 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O12 C32 C31 108.0(4) . . ?
O12 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O12 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 O12 C33 112.7(4) . . ?
C32 O12 K2 114.2(3) . . ?
C33 O12 K2 107.7(3) . . ?
O12 C33 C34 108.2(4) . . ?
O12 C33 K2 49.7(2) . . ?
C34 C33 K2 86.0(3) . . ?
O12 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
K2 C33 H33A 77.5 . . ?
O12 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
K2 C33 H33B 158.6 . . ?
H33A C33 H33B 108.4 . . ?
O7 C34 C33 107.9(4) . . ?
O7 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
Cl3 C1S Cl2 111.3(4) . . ?
Cl3 C1S Cl1 110.8(3) . . ?
Cl2 C1S Cl1 109.6(4) . . ?
Cl3 C1S H1S 108.3 . . ?
Cl2 C1S H1S 108.3 . . ?
Cl1 C1S H1S 108.3 . . ?
Cl4 C2S Cl6 110.1(4) . . ?
Cl4 C2S Cl5 111.6(4) . . ?
Cl6 C2S Cl5 109.6(4) . . ?
Cl4 C2S H2S 108.5 . . ?
Cl6 C2S H2S 108.5 . . ?
Cl5 C2S H2S 108.5 . . ?
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
Ti4 C1B 2.171(4) . ?
Ti4 C1A 2.208(4) . ?
Ti4 C10A 2.244(5) . ?
Ti4 C10B 2.285(4) . ?
Ti4 B6B 2.382(5) . ?
Ti4 B7B 2.392(5) . ?
Ti4 B3A 2.398(5) . ?
Ti4 B6A 2.398(6) . ?
Ti4 B7A 2.406(5) . ?
Ti4 B3B 2.411(5) . ?
Ti4 B2A 2.420(5) . ?
Ti4 B2B 2.435(5) . ?
C1A B3A 1.587(7) . ?
C1A B2A 1.598(7) . ?
C1A B5A 1.695(8) . ?
C1A H1A 0.92(5) . ?
B2A B6A 1.779(7) . ?
B2A B9A 1.785(7) . ?
B2A B5A 1.893(10) . ?
B2A H2A 1.1200 . ?
B3A B7A 1.786(7) . ?
B3A B8A 1.791(7) . ?
B3A H3A 1.17(5) . ?
B5A B11A 1.753(13) . ?
B5A B9A 1.815(9) . ?
B5A H5A 1.1200 . ?
B6A C10A 1.637(8) . ?
B6A B12A 1.747(9) . ?
B6A B9A 1.777(7) . ?
B6A H6A 1.07(6) . ?
B7A C10A 1.639(7) . ?
B7A B8A 1.755(7) . ?
B7A B13A 1.757(8) . ?
B7A H7A 1.1200 . ?
B8A B13A 1.735(8) . ?
B8A B11A 1.738(9) . ?
B8A H8A 1.11(5) . ?
B9A B12A 1.674(10) . ?
B9A B11A 1.715(8) . ?
B9A H9A 1.08(5) . ?
C10A B13A 1.712(9) . ?
C10A B12A 1.881(9) . ?
C10A H10A 1.1200 . ?
B11A B13A 1.750(13) . ?
B11A B12A 1.927(12) . ?
B11A H11A 1.08(7) . ?
B12A B13A 1.602(13) . ?
B12A H12A 1.24(6) . ?
B13A H13A 1.1200 . ?
C1B B3B 1.558(7) . ?
C1B B2B 1.575(6) . ?
C1B B5B 1.755(6) . ?
C1B H1B 0.97(5) . ?
B2B B6B 1.768(7) . ?
B2B B9B 1.802(7) . ?
B2B B5B 1.985(7) . ?
B2B K1 3.475(5) . ?
B2B H2B 1.1200 . ?
B3B B7B 1.778(9) . ?
B3B B8B 1.790(8) . ?
B3B B5B 2.008(7) . ?
B3B K2 3.403(5) . ?
B3B H3B 1.07(5) . ?
B5B B11B 1.833(7) . ?
B5B B9B 1.916(7) . ?
B5B B8B 1.932(8) . ?
B5B H5B 1.15(5) . ?
B6B C10B 1.686(7) . ?
B6B B9B 1.780(7) . ?
B6B B12B 1.788(7) . ?
B6B K1 3.384(5) . ?
B6B H6B 1.09(5) . ?
B7B C10B 1.670(8) . ?
B7B B13B 1.761(8) . ?
B7B B8B 1.771(7) . ?
B7B K2 3.411(6) . ?
B7B H7B 1.1200 . ?
B8B B13B 1.748(8) . ?
B8B B11B 1.759(8) . ?
B8B K2 3.415(5) . ?
B8B H8B 1.17(5) . ?
B9B B12B 1.746(8) . ?
B9B B11B 1.757(8) . ?
B9B K1 3.366(5) . ?
B9B H9B 1.1200 . ?
C10B B12B 1.737(7) . ?
C10B B13B 1.762(7) . ?
C10B H10B 1.04(5) . ?
B11B B12B 1.781(7) . ?
B11B B13B 1.781(7) . ?
B11B H11B 1.10(5) . ?
B12B B13B 1.750(8) . ?
B12B H12B 1.15(5) . ?
B13B H13B 1.10(5) . ?
K1 O6 2.822(3) . ?
K1 O2 2.822(3) . ?
K1 O4 2.829(4) . ?
K1 O3 2.836(3) . ?
K1 O1 2.854(4) . ?
K1 O5 2.857(3) . ?
K1 H6B 2.97(5) . ?
O1 C22 1.414(6) . ?
O1 C11 1.423(6) . ?
C11 C12 1.498(7) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 O2 1.428(6) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
O2 C13 1.423(6) . ?
C13 C14 1.510(8) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 O3 1.426(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O3 C15 1.439(6) . ?
C15 C16 1.493(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.433(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O4 C17 1.402(7) . ?
C17 C18 1.498(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.421(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O5 C19 1.413(6) . ?
C19 C20 1.507(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.414(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 C21 1.425(6) . ?
C21 C22 1.492(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
K2 O9 2.814(4) . ?
K2 O12 2.829(3) . ?
K2 O11 2.831(4) . ?
K2 O7 2.835(4) . ?
K2 O10 2.844(4) . ?
K2 O8 2.875(4) . ?
K2 C33 3.532(5) . ?
K2 H3B 2.83(5) . ?
K2 H8B 2.79(5) . ?
O7 C23 1.417(7) . ?
O7 C34 1.430(6) . ?
C23 C24 1.485(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O8 1.427(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O8 C25 1.423(7) . ?
C25 C26 1.486(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O9 1.425(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O9 C27 1.431(7) . ?
C27 C28 1.481(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O10 1.443(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O10 C29 1.424(7) . ?
C29 C30 1.479(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O11 1.422(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O11 C31 1.436(6) . ?
C31 C32 1.486(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O12 1.418(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O12 C33 1.422(6) . ?
C33 C34 1.481(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C1S Cl3 1.749(7) . ?
C1S Cl2 1.757(6) . ?
C1S Cl1 1.769(8) . ?
C1S H1S 1.0000 . ?
C2S Cl4 1.759(7) . ?
C2S Cl6 1.760(7) . ?
C2S Cl5 1.772(8) . ?
C2S H2S 1.0000 . ?
