#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:42:53 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701598.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_7701598
loop_
_publ_author_name
'Lv, Hai-Ting'
'Cui, Ying'
'Zou, Guo-Dong'
'Li, Na'
'Yang, Pei'
'Fan, Yang'
_publ_section_title
;
 Synthesis of titanium-oxo macrocyles and their catalytic properties for
 oxidative desulfurization.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14044
_journal_page_last               14048
_journal_paper_doi               10.1039/c9dt03057c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C204 H456 N0 O172 Ti32'
_chemical_formula_sum            'C204 H456 N0 O172 Ti32'
_chemical_formula_weight         7194.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-23 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.823(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   51.758(4)
_cell_length_b                   14.9948(11)
_cell_length_c                   47.346(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.39
_cell_volume                     31879(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            150653
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71112   51.829   15.014   47.377   90.059  119.736   90.052
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             15040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1886
_refine_ls_number_reflns         31311
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1474P)²+461.5608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2837
_refine_ls_wR_factor_ref         0.3229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19415
_reflns_number_total             31311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03057c2.cif
_cod_data_source_block           Ti32DMBTA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701598
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.45639(4) 0.42213(11) 0.52231(3) 0.0470(4) Uani 1 1 d . . . . .
Ti2 Ti 0.46250(4) 0.34889(11) 0.59863(4) 0.0473(4) Uani 1 1 d . . . . .
Ti3 Ti 0.50287(3) 0.50014(10) 0.59267(3) 0.0426(4) Uani 1 1 d . . . . .
Ti4 Ti 0.43460(3) 0.57442(10) 0.56848(3) 0.0424(4) Uani 1 1 d . . . . .
Ti5 Ti 0.38613(3) 0.69921(10) 0.57581(3) 0.0406(3) Uani 1 1 d . . . . .
Ti6 Ti 0.32130(3) 0.78494(10) 0.53590(3) 0.0444(4) Uani 1 1 d . . . . .
Ti7 Ti 0.37848(3) 0.85777(10) 0.61581(4) 0.0449(4) Uani 1 1 d . . . . .
Ti8 Ti 0.34276(3) 0.63988(10) 0.60599(3) 0.0395(3) Uani 1 1 d . . . . .
Ti9 Ti 0.32759(3) 0.52343(10) 0.65472(3) 0.0425(4) Uani 1 1 d . . . . .
Ti10 Ti 0.34908(4) 0.35677(11) 0.70270(4) 0.0527(4) Uani 1 1 d . . . . .
Ti11 Ti 0.27523(4) 0.45381(12) 0.66645(4) 0.0565(4) Uani 1 1 d . . . . .
Ti12 Ti 0.33946(3) 0.57874(11) 0.72804(3) 0.0442(4) Uani 1 1 d . . . . .
Ti13 Ti 0.37603(4) 0.68183(11) 0.79852(3) 0.0471(4) Uani 1 1 d . . . . .
Ti14 Ti 0.43489(3) 0.61363(10) 0.86661(3) 0.0427(4) Uani 1 1 d . . . . .
Ti15 Ti 0.42066(4) 0.84214(11) 0.83390(4) 0.0531(4) Uani 1 1 d . . . . .
Ti16 Ti 0.37291(4) 0.74420(12) 0.86136(4) 0.0546(4) Uani 1 1 d . . . . .
O1 O 0.47455(15) 0.3376(4) 0.51255(15) 0.0579(16) Uani 1 1 d . U . . .
O2 O 0.4957(4) 0.1191(12) 0.5421(4) 0.231(8) Uani 1 1 d D U . . .
H2 H 0.492347 0.078919 0.552237 0.278 Uiso 1 1 calc R U . . .
O3 O 0.43921(13) 0.4819(4) 0.48315(13) 0.0520(15) Uani 1 1 d . . . . .
O4 O 0.42682(13) 0.5207(4) 0.52793(12) 0.0481(14) Uani 1 1 d . . . . .
O5 O 0.42185(14) 0.3408(4) 0.51306(14) 0.0544(15) Uani 1 1 d . . . . .
O6 O 0.42563(14) 0.2944(4) 0.56004(14) 0.0530(15) Uani 1 1 d . . . . .
O7 O 0.48172(16) 0.2452(4) 0.60835(16) 0.0622(17) Uani 1 1 d . U . . .
O8 O 0.5080(3) 0.0810(9) 0.6091(4) 0.184(6) Uani 1 1 d D U . . .
H8 H 0.521888 0.071993 0.628229 0.221 Uiso 1 1 calc DR U . . .
O9 O 0.53534(13) 0.4104(4) 0.59891(13) 0.0479(14) Uani 1 1 d . . . . .
O10 O 0.57796(13) 0.4867(4) 0.62751(14) 0.0481(14) Uani 1 1 d . . . . .
O11 O 0.48926(13) 0.5078(4) 0.54433(12) 0.0432(13) Uani 1 1 d . . . . .
O12 O 0.52812(13) 0.5972(4) 0.58878(12) 0.0436(13) Uani 1 1 d . . . . .
O13 O 0.47219(13) 0.4070(4) 0.56878(13) 0.0484(14) Uani 1 1 d . . . . .
O14 O 0.47385(13) 0.5803(4) 0.58913(12) 0.0442(13) Uani 1 1 d . . . . .
O15 O 0.43346(13) 0.4628(4) 0.58900(13) 0.0460(13) Uani 1 1 d . . . . .
O16 O 0.45007(14) 0.3344(4) 0.62939(14) 0.0541(15) Uani 1 1 d . . . . .
O17 O 0.38982(12) 0.5942(4) 0.55142(12) 0.0421(13) Uani 1 1 d . . . . .
O18 O 0.43316(13) 0.6961(4) 0.54553(13) 0.0477(14) Uani 1 1 d . . . . .
O19 O 0.40172(13) 0.7810(4) 0.55260(13) 0.0471(14) Uani 1 1 d . . . . .
O20 O 0.42879(12) 0.6492(4) 0.59965(12) 0.0433(13) Uani 1 1 d . . . . .
O21 O 0.40877(13) 0.7751(4) 0.61718(13) 0.0460(13) Uani 1 1 d . . . . .
O22 O 0.34669(12) 0.6942(4) 0.53218(12) 0.0443(13) Uani 1 1 d . . . . .
O23 O 0.35956(12) 0.7965(4) 0.57451(12) 0.0419(13) Uani 1 1 d . . . . .
O24 O 0.32122(17) 0.8684(5) 0.50896(16) 0.0681(18) Uani 1 1 d . U . . .
O25 O 0.2990(2) 0.9397(10) 0.4460(3) 0.200(7) Uani 1 1 d . U . . .
H25 H 0.306081 0.889721 0.445084 0.240 Uiso 1 1 d DR U . . .
O26 O 0.31212(12) 0.6950(4) 0.56632(12) 0.0442(13) Uani 1 1 d . . . . .
O27 O 0.28624(13) 0.7287(4) 0.50513(13) 0.0502(15) Uani 1 1 d . . . . .
O28 O 0.30353(14) 0.8756(4) 0.55372(14) 0.0537(15) Uani 1 1 d . . . . .
O29 O 0.33906(14) 0.9182(4) 0.60347(14) 0.0518(15) Uani 1 1 d . . . . .
O30 O 0.39262(17) 0.9577(4) 0.60872(17) 0.0672(17) Uani 1 1 d D U . . .
O32 O 0.35902(12) 0.7506(4) 0.62970(12) 0.0437(13) Uani 1 1 d . . . . .
O33 O 0.39696(13) 0.8724(4) 0.66135(14) 0.0504(14) Uani 1 1 d . . . . .
O34 O 0.37189(12) 0.6262(4) 0.59662(11) 0.0409(12) Uani 1 1 d . . . . .
O35 O 0.32359(13) 0.5209(4) 0.58109(12) 0.0441(13) Uani 1 1 d . . . . .
O36 O 0.31281(13) 0.4433(4) 0.61401(13) 0.0489(14) Uani 1 1 d . . . . .
O37 O 0.31426(12) 0.6286(4) 0.62446(12) 0.0419(13) Uani 1 1 d . . . . .
O38 O 0.28417(13) 0.5449(4) 0.64239(13) 0.0498(14) Uani 1 1 d . . . . .
O39 O 0.36064(12) 0.5640(4) 0.64543(12) 0.0432(13) Uani 1 1 d . . . . .
O40 O 0.36214(13) 0.4356(4) 0.67914(13) 0.0489(14) Uani 1 1 d . . . . .
O41 O 0.31464(13) 0.4276(4) 0.67508(13) 0.0503(14) Uani 1 1 d . . . . .
O42 O 0.25222(18) 0.3822(6) 0.63408(19) 0.083(2) Uani 1 1 d D U . . .
O44 O 0.34464(19) 0.2569(4) 0.68109(17) 0.075(2) Uani 1 1 d D U . . .
O46 O 0.35817(13) 0.4617(4) 0.73739(12) 0.0479(14) Uani 1 1 d . . . . .
O47 O 0.38766(16) 0.3279(4) 0.73613(15) 0.0623(18) Uani 1 1 d . . . . .
O48 O 0.32654(19) 0.3035(5) 0.72357(16) 0.0690(19) Uani 1 1 d . . . . .
O49 O 0.27986(18) 0.3585(5) 0.69951(18) 0.071(2) Uani 1 1 d . . . . .
O50 O 0.34166(12) 0.5935(4) 0.69183(12) 0.0438(13) Uani 1 1 d . . . . .
O51 O 0.29893(13) 0.5352(4) 0.71074(13) 0.0515(15) Uani 1 1 d . . . . .
O52 O 0.24429(14) 0.5192(5) 0.66568(16) 0.0640(18) Uani 1 1 d . . . . .
O53 O 0.31979(14) 0.7050(4) 0.72012(13) 0.0512(15) Uani 1 1 d . . . . .
O54 O 0.34335(15) 0.7719(4) 0.76892(14) 0.0532(15) Uani 1 1 d . . . . .
O55 O 0.37695(13) 0.6430(4) 0.75679(12) 0.0459(14) Uani 1 1 d . . . . .
O56 O 0.40513(14) 0.7665(4) 0.79471(13) 0.0512(15) Uani 1 1 d . . . . .
O57 O 0.34594(13) 0.5838(4) 0.77460(12) 0.0487(14) Uani 1 1 d . . . . .
O58 O 0.35450(14) 0.6599(4) 0.82460(14) 0.0518(15) Uani 1 1 d . . . . .
O59 O 0.40677(13) 0.6062(4) 0.82438(12) 0.0464(14) Uani 1 1 d . . . . .
O60 O 0.46607(13) 0.5496(4) 0.86183(11) 0.0433(13) Uani 1 1 d . . . . .
O61 O 0.50308(13) 0.4274(4) 0.87427(12) 0.0469(14) Uani 1 1 d . . . . .
O62 O 0.44833(13) 0.7317(4) 0.86264(13) 0.0474(14) Uani 1 1 d . . . . .
O63 O 0.45683(16) 0.8702(4) 0.83651(15) 0.0589(17) Uani 1 1 d . . . . .
O64 O 0.38987(15) 0.7718(4) 0.83422(13) 0.0508(15) Uani 1 1 d . . . . .
O65 O 0.40252(19) 0.9433(4) 0.81481(17) 0.0723(19) Uani 1 1 d D U . . .
O67 O 0.40147(18) 0.8299(5) 0.89493(16) 0.069(2) Uani 1 1 d . . . . .
O68 O 0.43089(16) 0.8935(4) 0.87822(15) 0.0602(17) Uani 1 1 d . . . . .
O69 O 0.34288(19) 0.8189(6) 0.84796(19) 0.081(2) Uani 1 1 d D U . . .
O71 O 0.36383(15) 0.6791(5) 0.88878(15) 0.0636(18) Uani 1 1 d . . . . .
O72 O 0.41123(14) 0.6539(4) 0.88549(12) 0.0494(14) Uani 1 1 d . . . . .
C1 C 0.4892(4) 0.2544(9) 0.5206(4) 0.110(4) Uani 1 1 d D U . . .
H1A H 0.510697 0.263869 0.535826 0.132 Uiso 1 1 calc R U . . .
H1B H 0.487081 0.226400 0.500610 0.132 Uiso 1 1 calc R U . . .
C2 C 0.4765(4) 0.1907(9) 0.5364(4) 0.127(5) Uani 1 1 d D U . . .
H2A H 0.478556 0.215269 0.556883 0.153 Uiso 1 1 calc R U . . .
H2B H 0.455423 0.174917 0.521362 0.153 Uiso 1 1 calc R U . . .
C3 C 0.5162(2) 0.6422(6) 0.55802(18) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.531913 0.675769 0.556467 0.064 Uiso 1 1 calc R U . . .
H3B H 0.500091 0.683864 0.554730 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5041(2) 0.5659(6) 0.53317(19) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.490033 0.588946 0.511160 0.060 Uiso 1 1 calc R U . . .
H4B H 0.520540 0.534462 0.532384 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5629(2) 0.4147(6) 0.6148(2) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.5810(2) 0.3286(6) 0.6196(2) 0.058(2) Uani 1 1 d D U . . .
C7 C 0.6132(3) 0.3372(9) 0.6446(3) 0.097(4) Uani 1 1 d D U . . .
H7A H 0.622820 0.379405 0.636868 0.145 Uiso 1 1 calc R U . . .
H7B H 0.622901 0.278847 0.648236 0.145 Uiso 1 1 calc R U . . .
H7C H 0.615113 0.359052 0.665043 0.145 Uiso 1 1 calc R U . . .
C8 C 0.5767(3) 0.3034(9) 0.5863(3) 0.092(4) Uani 1 1 d D U . . .
H8A H 0.555422 0.295169 0.570838 0.138 Uiso 1 1 calc R U . . .
H8B H 0.587346 0.247724 0.588082 0.138 Uiso 1 1 calc R U . . .
H8C H 0.584538 0.351008 0.578468 0.138 Uiso 1 1 calc R U . . .
C9 C 0.5668(3) 0.2525(8) 0.6281(3) 0.079(3) Uani 1 1 d D U . . .
H9A H 0.546499 0.242876 0.609419 0.095 Uiso 1 1 calc R U . . .
H9B H 0.578383 0.197649 0.630625 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5644(4) 0.2629(13) 0.6565(4) 0.134(6) Uani 1 1 d D U . . .
H10A H 0.554929 0.209976 0.659539 0.201 Uiso 1 1 calc R U . . .
H10B H 0.584326 0.270311 0.675487 0.201 Uiso 1 1 calc R U . . .
H10C H 0.552331 0.315696 0.654208 0.201 Uiso 1 1 calc R U . . .
C11 C 0.4885(4) 0.1738(9) 0.6299(4) 0.106(4) Uani 1 1 d D U . . .
H11A H 0.476408 0.176835 0.640797 0.127 Uiso 1 1 calc R U . . .
H11B H 0.509815 0.174520 0.646678 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4809(4) 0.0894(11) 0.6090(5) 0.151(6) Uani 1 1 d D U . . .
H12M H 0.476938 0.038719 0.619653 0.181 Uiso 1 1 d R U . . .
H12N H 0.463448 0.099049 0.587132 0.181 Uiso 1 1 d R U . . .
C13 C 0.4128(2) 0.2955(6) 0.5292(2) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.3851(2) 0.2385(7) 0.5102(2) 0.069(2) Uani 1 1 d D U . . .
C15A C 0.3980(5) 0.1433(9) 0.5175(5) 0.082(5) Uani 0.572(10) 1 d D U P A 1
H15A H 0.414827 0.139890 0.513496 0.124 Uiso 0.572(10) 1 calc R U P A 1
H15B H 0.382570 0.100870 0.503297 0.124 Uiso 0.572(10) 1 calc R U P A 1
H15C H 0.404804 0.128687 0.540289 0.124 Uiso 0.572(10) 1 calc R U P A 1
C16A C 0.3702(5) 0.2572(13) 0.4736(3) 0.082(5) Uani 0.572(10) 1 d D U P A 1
H16A H 0.357507 0.310171 0.468401 0.123 Uiso 0.572(10) 1 calc R U P A 1
H16B H 0.357992 0.205861 0.461528 0.123 Uiso 0.572(10) 1 calc R U P A 1
H16C H 0.385496 0.267665 0.467597 0.123 Uiso 0.572(10) 1 calc R U P A 1
C17A C 0.3654(4) 0.2519(13) 0.5255(5) 0.076(4) Uani 0.572(10) 1 d D U P A 1
H17A H 0.377040 0.242345 0.549291 0.091 Uiso 0.572(10) 1 calc R U P A 1
H17B H 0.357194 0.313171 0.521314 0.091 Uiso 0.572(10) 1 calc R U P A 1
C18A C 0.3402(5) 0.1839(17) 0.5098(7) 0.124(8) Uani 0.572(10) 1 d D U P A 1
H18A H 0.327172 0.199117 0.486852 0.186 Uiso 0.572(10) 1 calc R U P A 1
H18B H 0.328657 0.184570 0.521115 0.186 Uiso 0.572(10) 1 calc R U P A 1
H18C H 0.348595 0.124274 0.511455 0.186 Uiso 0.572(10) 1 calc R U P A 1
C15B C 0.3789(7) 0.1755(19) 0.5331(7) 0.091(6) Uani 0.428(10) 1 d D U P A 2
H15D H 0.397786 0.156342 0.551770 0.136 Uiso 0.428(10) 1 d R U P A 2
H15E H 0.367716 0.123072 0.520649 0.136 Uiso 0.428(10) 1 d R U P A 2
H15F H 0.367176 0.207932 0.540840 0.136 Uiso 0.428(10) 1 d R U P A 2
C16B C 0.3856(7) 0.1867(18) 0.4834(7) 0.085(6) Uani 0.428(10) 1 d D U P A 2
H16D H 0.402749 0.146328 0.492733 0.127 Uiso 0.428(10) 1 calc R U P A 2
H16E H 0.387092 0.227901 0.468266 0.127 Uiso 0.428(10) 1 calc R U P A 2
H16F H 0.367197 0.151785 0.471781 0.127 Uiso 0.428(10) 1 calc R U P A 2
C17B C 0.3588(5) 0.3054(15) 0.4963(6) 0.082(5) Uani 0.428(10) 1 d D U P A 2
H17C H 0.359318 0.334753 0.515341 0.099 Uiso 0.428(10) 1 calc R U P A 2
H17D H 0.363567 0.352008 0.484838 0.099 Uiso 0.428(10) 1 calc R U P A 2
C18B C 0.3263(6) 0.278(3) 0.4734(9) 0.131(12) Uani 0.428(10) 1 d D U P A 2
H18D H 0.325352 0.236363 0.457079 0.196 Uiso 0.428(10) 1 calc R U P A 2
H18E H 0.314489 0.331425 0.462571 0.196 Uiso 0.428(10) 1 calc R U P A 2
H18F H 0.318252 0.249726 0.486070 0.196 Uiso 0.428(10) 1 calc R U P A 2
C19 C 0.4051(2) 0.5499(7) 0.49581(18) 0.053(2) Uani 1 1 d . . . . .
H19A H 0.396198 0.607598 0.496708 0.063 Uiso 1 1 calc R U . . .
H19B H 0.388978 0.505283 0.484976 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4223(2) 0.5596(7) 0.4781(2) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.408474 0.568316 0.454544 0.073 Uiso 1 1 calc R U . . .
H20B H 0.435636 0.612135 0.486452 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4130(2) 0.4441(7) 0.6009(2) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.396751 0.404421 0.585600 0.067 Uiso 1 1 calc R U . . .
H21B H 0.404250 0.499942 0.603483 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4317(2) 0.3987(7) 0.6334(2) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.444190 0.443057 0.650133 0.072 Uiso 1 1 calc R U . . .
H22B H 0.418691 0.368954 0.640323 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4200(2) 0.7679(6) 0.54256(19) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4257(3) 0.8469(8) 0.5261(3) 0.081(3) Uani 1 1 d . U . . .
C25 C 0.4434(4) 0.9188(10) 0.5558(4) 0.123(5) Uani 1 1 d . U . . .
H25A H 0.447479 0.973130 0.547122 0.184 Uiso 1 1 calc R U . . .
H25B H 0.462291 0.892647 0.572363 0.184 Uiso 1 1 calc R U . . .
H25C H 0.431159 0.933593 0.565565 0.184 Uiso 1 1 calc R U . . .
C26 C 0.4475(4) 0.8229(10) 0.5150(4) 0.115(5) Uani 1 1 d . U . . .
H26A H 0.441249 0.767119 0.502588 0.173 Uiso 1 1 calc R U . . .
H26B H 0.467356 0.815217 0.534027 0.173 Uiso 1 1 calc R U . . .
H26C H 0.448032 0.870661 0.501199 0.173 Uiso 1 1 calc R U . . .
C27 C 0.3993(4) 0.8886(11) 0.5030(4) 0.113(4) Uani 1 1 d . U . . .
H27A H 0.404190 0.942341 0.494421 0.136 Uiso 1 1 calc R U . . .
H27B H 0.387686 0.907602 0.513395 0.136 Uiso 1 1 calc R U . . .
C28 C 0.3807(5) 0.8239(12) 0.4749(4) 0.154(7) Uani 1 1 d . U . . .
H28A H 0.380660 0.843968 0.455204 0.231 Uiso 1 1 calc R U . . .
H28B H 0.360216 0.822471 0.470925 0.231 Uiso 1 1 calc R U . . .
H28C H 0.389340 0.763978 0.480730 0.231 Uiso 1 1 calc R U . . .
C29 C 0.4516(2) 0.7031(7) 0.6253(2) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.458883 0.749413 0.616124 0.067 Uiso 1 1 calc R U . . .
H29B H 0.468574 0.665607 0.640541 0.067 Uiso 1 1 calc R U . . .
C30 C 0.43674(19) 0.7453(7) 0.64254(19) 0.053(2) Uani 1 1 d . . . . .
H30A H 0.434146 0.701257 0.656508 0.064 Uiso 1 1 calc R U . . .
H30B H 0.448693 0.795966 0.656215 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3421(2) 0.6259(6) 0.50903(18) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.347076 0.647671 0.492599 0.058 Uiso 1 1 calc R U . . .
H31B H 0.321096 0.605427 0.497746 0.058 Uiso 1 1 calc R U . . .
C32 C 0.36280(19) 0.5515(6) 0.52909(19) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.354465 0.518135 0.540786 0.056 Uiso 1 1 calc R U . . .
H32B H 0.366077 0.509421 0.515048 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3146(4) 0.9608(11) 0.5004(4) 0.122(4) Uani 1 1 d . U . . .
H33A H 0.327950 0.998032 0.519432 0.147 Uiso 1 1 calc R U . . .
H33B H 0.293866 0.973067 0.494964 0.147 Uiso 1 1 calc R U . . .
C34 C 0.3184(5) 0.9858(13) 0.4726(4) 0.147(6) Uani 1 1 d . U . . .
H34A H 0.314822 1.050521 0.468394 0.176 Uiso 1 1 calc R U . . .
H34B H 0.338996 0.972709 0.477721 0.176 Uiso 1 1 calc R U . . .
O31 O 0.4109(4) 1.1140(12) 0.6444(4) 0.204(6) Uani 1 1 d D U . B 1
H31C H 0.407978 1.063765 0.650239 0.245 Uiso 1 1 calc R U . B 1
C35 C 0.3871(3) 1.0426(7) 0.5940(3) 0.110(3) Uani 1 1 d D U . B 1
H35A H 0.368168 1.066650 0.591407 0.132 Uiso 1 1 calc R U . B 1
H35B H 0.385090 1.037730 0.572207 0.132 Uiso 1 1 calc R U . B 1
C36 C 0.4124(4) 1.1047(12) 0.6151(4) 0.145(4) Uani 1 1 d D U . B 1
H36A H 0.431761 1.078782 0.619806 0.174 Uiso 1 1 calc R U . B 1
H36B H 0.409877 1.163151 0.604291 0.174 Uiso 1 1 calc R U . B 1
C37 C 0.3920(2) 0.8095(7) 0.6810(2) 0.053(2) Uani 1 1 d . . . C 1
H37A H 0.393741 0.839529 0.700486 0.063 Uiso 1 1 calc R U . C 1
H37B H 0.407012 0.761274 0.688260 0.063 Uiso 1 1 calc R U . C 1
C38 C 0.3615(2) 0.7717(6) 0.66091(19) 0.050(2) Uani 1 1 d . . . C 1
H38A H 0.359008 0.717416 0.671220 0.059 Uiso 1 1 calc R U . C 1
H38B H 0.346180 0.815856 0.658202 0.059 Uiso 1 1 calc R U . C 1
C39 C 0.3127(2) 0.9197(6) 0.5798(2) 0.051(2) Uani 1 1 d . . . D 1
C40 C 0.2895(2) 0.9807(8) 0.5804(3) 0.112(5) Uani 1 1 d D U . D 1
C41 C 0.2634(3) 0.9248(10) 0.5768(4) 0.142(6) Uani 1 1 d D U . D 1
H41A H 0.254957 0.890936 0.556391 0.213 Uiso 1 1 calc R U . D 1
H41B H 0.270454 0.883343 0.595159 0.213 Uiso 1 1 calc R U . D 1
H41C H 0.248168 0.964008 0.576480 0.213 Uiso 1 1 calc DR U . D 1
C42 C 0.3026(4) 1.0327(14) 0.6116(4) 0.202(10) Uani 1 1 d D U . D 1
H42A H 0.310049 0.991352 0.630033 0.303 Uiso 1 1 calc R U . D 1
H42B H 0.319012 1.069638 0.613563 0.303 Uiso 1 1 calc R U . D 1
H42C H 0.287217 1.071018 0.611540 0.303 Uiso 1 1 calc R U . D 1
C43 C 0.2777(4) 1.0425(13) 0.5513(4) 0.163(7) Uani 1 1 d D U . D 1
H43C H 0.294176 1.082097 0.554357 0.196 Uiso 1 1 calc R U . D 1
H43D H 0.272286 1.005595 0.531787 0.196 Uiso 1 1 calc R U . D 1
C44 C 0.2528(5) 1.0971(16) 0.5444(6) 0.296(14) Uani 1 1 d D U . D 1
H44A H 0.247619 1.133380 0.525039 0.444 Uiso 1 1 calc R U . D 1
H44B H 0.235858 1.059360 0.540291 0.444 Uiso 1 1 calc DR U . D 1
H44C H 0.257851 1.136220 0.562967 0.444 Uiso 1 1 calc R U . D 1
C45 C 0.27447(19) 0.6550(6) 0.51387(19) 0.047(2) Uani 1 1 d . . . E 1
H45A H 0.283701 0.598760 0.512289 0.056 Uiso 1 1 calc R U . E 1
H45B H 0.252665 0.650891 0.499180 0.056 Uiso 1 1 calc R U . E 1
C46 C 0.28154(18) 0.6705(6) 0.54863(18) 0.0449(19) Uani 1 1 d . . . E 1
H46A H 0.268926 0.718794 0.549524 0.054 Uiso 1 1 calc R U . E 1
H46B H 0.278012 0.615544 0.557798 0.054 Uiso 1 1 calc R U . E 1
C47 C 0.3145(2) 0.4517(6) 0.58828(19) 0.054(2) Uani 1 1 d D . . F 1
C48 C 0.3014(3) 0.3760(7) 0.5639(3) 0.087(3) Uani 1 1 d D U . F 1
C49 C 0.2671(3) 0.3824(12) 0.5481(4) 0.148(6) Uani 1 1 d D U . F 1
H49A H 0.257722 0.341478 0.529501 0.223 Uiso 1 1 calc R U . F 1
H49B H 0.260698 0.443547 0.540583 0.223 Uiso 1 1 calc R U . F 1
H49C H 0.261220 0.366115 0.564123 0.223 Uiso 1 1 calc R U . F 1
C50 C 0.3084(4) 0.3883(8) 0.5369(3) 0.110(5) Uani 1 1 d D U . F 1
H50A H 0.301176 0.446780 0.526764 0.165 Uiso 1 1 calc R U . F 1
H50B H 0.329965 0.384782 0.545801 0.165 Uiso 1 1 calc R U . F 1
H50C H 0.298554 0.341410 0.520578 0.165 Uiso 1 1 calc R U . F 1
C51 C 0.3111(4) 0.2904(9) 0.5813(4) 0.129(5) Uani 1 1 d D U . F 1
H51A H 0.303906 0.285754 0.597062 0.155 Uiso 1 1 calc R U . F 1
H51B H 0.302185 0.240854 0.565475 0.155 Uiso 1 1 calc R U . F 1
C52 C 0.3436(4) 0.2819(10) 0.5985(5) 0.137(6) Uani 1 1 d D U . F 1
H52A H 0.352350 0.336479 0.595494 0.206 Uiso 1 1 calc R U . F 1
H52B H 0.349236 0.230901 0.589836 0.206 Uiso 1 1 calc R U . F 1
H52C H 0.350874 0.272785 0.621777 0.206 Uiso 1 1 calc R U . F 1
C55 C 0.38594(19) 0.5076(7) 0.6548(2) 0.051(2) Uani 1 1 d . . . G 1
H55A H 0.403636 0.543201 0.659149 0.062 Uiso 1 1 calc R U . G 1
H55B H 0.381930 0.463491 0.637565 0.062 Uiso 1 1 calc R U . G 1
C56 C 0.3907(2) 0.4619(7) 0.6852(2) 0.055(2) Uani 1 1 d . . . G 1
H56A H 0.403784 0.409182 0.689988 0.066 Uiso 1 1 calc R U . G 1
H56B H 0.400079 0.503088 0.704038 0.066 Uiso 1 1 calc R U . G 1
C57 C 0.28959(18) 0.6783(6) 0.62237(19) 0.047(2) Uani 1 1 d . . . H 1
H57A H 0.281119 0.718306 0.603185 0.057 Uiso 1 1 calc R U . H 1
H57B H 0.296102 0.714969 0.642173 0.057 Uiso 1 1 calc R U . H 1
C58 C 0.26735(18) 0.6120(6) 0.6193(2) 0.048(2) Uani 1 1 d . . . H 1
H58A H 0.252637 0.639104 0.624273 0.058 Uiso 1 1 calc R U . H 1
H58B H 0.256700 0.586987 0.596983 0.058 Uiso 1 1 calc R U . H 1
O45A O 0.3877(5) 0.1446(11) 0.7295(4) 0.153(7) Uani 0.661(18) 1 d D U P I 1
H45C H 0.386227 0.200019 0.730955 0.184 Uiso 0.661(18) 1 d R U P I 1
C61A C 0.3409(5) 0.1630(7) 0.6802(6) 0.105(5) Uani 0.661(18) 1 d D U P I 1
H61A H 0.336445 0.152867 0.657574 0.126 Uiso 0.661(18) 1 d R U P I 1
H61B H 0.324774 0.134748 0.682633 0.126 Uiso 0.661(18) 1 d R U P I 1
C62A C 0.3729(5) 0.1312(15) 0.6948(4) 0.118(5) Uani 0.661(18) 1 d D U P I 1
H62A H 0.370236 0.065660 0.692721 0.142 Uiso 0.661(18) 1 d R U P I 1
H62B H 0.387790 0.147322 0.688353 0.142 Uiso 0.661(18) 1 d R U P I 1
O45B O 0.4082(8) 0.175(2) 0.7236(8) 0.138(9) Uani 0.339(18) 1 d D U P I 2
H45D H 0.413304 0.228677 0.726264 0.165 Uiso 0.339(18) 1 d R U P I 2
C61B C 0.3556(9) 0.1689(15) 0.6820(10) 0.103(5) Uani 0.339(18) 1 d D U P I 2
H61C H 0.361295 0.167187 0.664832 0.123 Uiso 0.339(18) 1 calc R U P I 2
H61D H 0.338337 0.128542 0.674623 0.123 Uiso 0.339(18) 1 calc R U P I 2
C62B C 0.3812(8) 0.125(3) 0.7119(11) 0.118(6) Uani 0.339(18) 1 d D U P I 2
H62C H 0.375936 0.120560 0.729284 0.142 Uiso 0.339(18) 1 calc R U P I 2
H62D H 0.384252 0.063761 0.706256 0.142 Uiso 0.339(18) 1 calc R U P I 2
C63 C 0.2502(2) 0.5930(10) 0.6861(3) 0.077(3) Uani 1 1 d . . . . .
H63A H 0.232886 0.606318 0.688991 0.093 Uiso 1 1 d R U . . .
H63B H 0.254565 0.646215 0.676850 0.093 Uiso 1 1 d R U . . .
C64 C 0.2771(2) 0.5683(8) 0.7183(3) 0.066(3) Uani 1 1 d . . . . .
H64A H 0.284832 0.621244 0.732684 0.079 Uiso 1 1 calc R U . . .
H64B H 0.271878 0.521968 0.729517 0.079 Uiso 1 1 calc R U . . .
C65 C 0.4039(2) 0.3861(7) 0.7627(2) 0.063(3) Uani 1 1 d . . . . .
H65A H 0.414894 0.430499 0.757285 0.075 Uiso 1 1 calc R U . . .
H65B H 0.418312 0.352119 0.782098 0.075 Uiso 1 1 calc R U . . .
C66 C 0.3818(2) 0.4311(7) 0.7690(2) 0.060(3) Uani 1 1 d . . . . .
H66A H 0.373758 0.389037 0.778909 0.072 Uiso 1 1 calc R U . . .
H66B H 0.390984 0.482187 0.784016 0.072 Uiso 1 1 calc R U . . .
C67 C 0.3008(3) 0.3082(7) 0.7200(3) 0.074(3) Uani 1 1 d . . . . .
C68 C 0.2939(4) 0.2500(9) 0.7421(4) 0.122(5) Uani 1 1 d D U . . .
C69 C 0.2870(5) 0.3100(11) 0.7631(5) 0.147(6) Uani 1 1 d D U . . .
H69D H 0.303255 0.306683 0.785722 0.220 Uiso 1 1 calc R U . . .
H69E H 0.268394 0.290582 0.761937 0.220 Uiso 1 1 calc R U . . .
H69F H 0.284836 0.371568 0.755336 0.220 Uiso 1 1 calc R U . . .
C70 C 0.3196(4) 0.1887(11) 0.7627(4) 0.139(6) Uani 1 1 d D U . . .
H70D H 0.333800 0.189466 0.754793 0.208 Uiso 1 1 calc R U . . .
H70E H 0.312092 0.127920 0.761395 0.208 Uiso 1 1 calc R U . . .
H70F H 0.329468 0.208947 0.785415 0.208 Uiso 1 1 calc R U . . .
C71 C 0.2667(4) 0.1963(13) 0.7216(5) 0.166(6) Uani 1 1 d D U . . .
H71C H 0.263097 0.157060 0.736126 0.199 Uiso 1 1 calc R U . . .
H71D H 0.249568 0.237386 0.710756 0.199 Uiso 1 1 calc R U . . .
C72 C 0.2677(6) 0.1419(15) 0.6972(6) 0.202(10) Uani 1 1 d D U . . .
H72D H 0.279629 0.171690 0.689211 0.303 Uiso 1 1 calc R U . . .
H72E H 0.247369 0.132867 0.679102 0.303 Uiso 1 1 calc R U . . .
H72F H 0.276588 0.084045 0.706628 0.303 Uiso 1 1 calc R U . . .
C73 C 0.3928(2) 0.6978(7) 0.74624(19) 0.051(2) Uani 1 1 d . . . . .
H73A H 0.379598 0.744835 0.731426 0.061 Uiso 1 1 calc R U . . .
H73B H 0.400386 0.661733 0.734370 0.061 Uiso 1 1 calc R U . . .
C74 C 0.4182(2) 0.7390(7) 0.7756(2) 0.058(2) Uani 1 1 d . . . . .
H74A H 0.434279 0.695069 0.787600 0.070 Uiso 1 1 calc R U . . .
H74B H 0.426335 0.790643 0.769635 0.070 Uiso 1 1 calc R U . . .
C75 C 0.3355(3) 0.5340(7) 0.7930(2) 0.064(3) Uani 1 1 d . . . . .
H75A H 0.350480 0.489084 0.806897 0.077 Uiso 1 1 calc R U . . .
H75B H 0.316661 0.502891 0.778185 0.077 Uiso 1 1 calc R U . . .
C76 C 0.3308(2) 0.5997(7) 0.8132(2) 0.060(2) Uani 1 1 d . . . . .
H76A H 0.311598 0.631169 0.800044 0.072 Uiso 1 1 calc R U . . .
H76B H 0.330460 0.569717 0.831626 0.072 Uiso 1 1 calc R U . . .
C77 C 0.3251(2) 0.7707(6) 0.7386(2) 0.049(2) Uani 1 1 d . . . . .
C78 C 0.3080(3) 0.8570(8) 0.7233(3) 0.094(4) Uani 1 1 d . U . . .
C79 C 0.2897(4) 0.8520(9) 0.6884(4) 0.145(7) Uani 1 1 d . U . . .
H79A H 0.287990 0.911452 0.678979 0.218 Uiso 1 1 d R U . . .
H79B H 0.269823 0.830138 0.682608 0.218 Uiso 1 1 d R U . . .
H79C H 0.298874 0.811122 0.679772 0.218 Uiso 1 1 d R U . . .
C80 C 0.2850(5) 0.8643(13) 0.7363(6) 0.164(7) Uani 1 1 d . U . . .
H80A H 0.291690 0.915455 0.751124 0.246 Uiso 1 1 d R U . . .
H80B H 0.285290 0.810475 0.748186 0.246 Uiso 1 1 d R U . . .
H80C H 0.264631 0.875095 0.718514 0.246 Uiso 1 1 d R U . . .
C81 C 0.3246(4) 0.9359(11) 0.7363(5) 0.136(5) Uani 1 1 d . U . . .
H81A H 0.333305 0.938032 0.760265 0.163 Uiso 1 1 calc R U . . .
H81B H 0.311999 0.989299 0.726629 0.163 Uiso 1 1 calc R U . . .
C82 C 0.3485(4) 0.9310(10) 0.7274(4) 0.118(5) Uani 1 1 d . U . . .
H82A H 0.363806 0.888591 0.741822 0.178 Uiso 1 1 calc R U . . .
H82B H 0.357419 0.990044 0.729782 0.178 Uiso 1 1 calc R U . . .
H82C H 0.339848 0.910997 0.704800 0.178 Uiso 1 1 calc R U . . .
C83 C 0.4617(2) 0.5009(7) 0.83386(19) 0.057(2) Uani 1 1 d . . . . .
H83A H 0.454505 0.540871 0.814766 0.069 Uiso 1 1 calc R U . . .
H83B H 0.446947 0.452698 0.828649 0.069 Uiso 1 1 calc R U . . .
C84 C 0.4919(2) 0.4622(7) 0.84266(19) 0.057(2) Uani 1 1 d . . . . .
H84A H 0.489828 0.414575 0.827189 0.068 Uiso 1 1 calc R U . . .
H84B H 0.505258 0.509096 0.842418 0.068 Uiso 1 1 calc R U . . .
C85 C 0.3821(3) 0.6003(9) 0.9058(3) 0.089(4) Uani 1 1 d . . . . .
H85A H 0.381041 0.588199 0.925726 0.106 Uiso 1 1 calc R U . . .
H85B H 0.374511 0.547261 0.891460 0.106 Uiso 1 1 calc R U . . .
C86 C 0.4118(2) 0.6175(8) 0.9139(2) 0.071(3) Uani 1 1 d . . . . .
H86A H 0.423542 0.561735 0.920689 0.085 Uiso 1 1 calc R U . . .
H86B H 0.420972 0.660612 0.932142 0.085 Uiso 1 1 calc R U . . .
O43A O 0.1985(4) 0.3202(15) 0.5826(5) 0.152(7) Uani 0.614(9) 1 d D U P J 1
H43E H 0.193846 0.286508 0.593520 0.182 Uiso 0.614(9) 1 calc R U P J 1
C59A C 0.2528(5) 0.2998(12) 0.6194(5) 0.110(5) Uani 0.614(9) 1 d D U P J 1
H59A H 0.253047 0.249749 0.633110 0.132 Uiso 0.614(9) 1 calc R U P J 1
H59B H 0.271293 0.296526 0.618016 0.132 Uiso 0.614(9) 1 calc R U P J 1
C60A C 0.2258(4) 0.291(2) 0.5852(5) 0.126(5) Uani 0.614(9) 1 d D U P J 1
H60A H 0.229533 0.325322 0.569799 0.152 Uiso 0.614(9) 1 calc R U P J 1
H60B H 0.223651 0.227262 0.578582 0.152 Uiso 0.614(9) 1 calc R U P J 1
O70A O 0.3105(4) 0.7299(13) 0.8750(5) 0.127(5) Uani 0.614(9) 1 d D U P J 1
H70G H 0.325617 0.702475 0.877466 0.152 Uiso 0.614(9) 1 calc R U P J 1
C87A C 0.3179(4) 0.8673(14) 0.8440(7) 0.111(4) Uani 0.614(9) 1 d D U P J 1
H87A H 0.306619 0.894840 0.822185 0.134 Uiso 0.614(9) 1 calc R U P J 1
H87B H 0.323443 0.913748 0.860970 0.134 Uiso 0.614(9) 1 calc R U P J 1
C88A C 0.3006(6) 0.7907(16) 0.8484(6) 0.114(5) Uani 0.614(9) 1 d D U P J 1
H88A H 0.282352 0.818288 0.846184 0.137 Uiso 0.614(9) 1 calc R U P J 1
H88B H 0.294030 0.752639 0.828879 0.137 Uiso 0.614(9) 1 calc R U P J 1
O2W O 0.3058(5) 0.9840(14) 0.8997(7) 0.203(14) Uani 0.614(9) 1 d . . P J 1
H2WA H 0.309111 0.957686 0.917232 0.244 Uiso 0.614(9) 1 d R U P J 1
H2WB H 0.288433 1.006971 0.890725 0.244 Uiso 0.614(9) 1 d R U P J 1
O43B O 0.2257(8) 0.170(2) 0.5941(9) 0.194(11) Uani 0.386(9) 1 d D U P J 2
H43F H 0.212592 0.162091 0.574574 0.233 Uiso 0.386(9) 1 d R U P J 2
C59B C 0.2296(6) 0.3149(19) 0.6218(10) 0.120(5) Uani 0.386(9) 1 d D U P J 2
H59C H 0.210578 0.337616 0.603763 0.144 Uiso 0.386(9) 1 calc R U P J 2
H59D H 0.226247 0.290555 0.639162 0.144 Uiso 0.386(9) 1 calc R U P J 2
C60B C 0.2438(7) 0.246(3) 0.6100(11) 0.131(6) Uani 0.386(9) 1 d D U P J 2
H60C H 0.248915 0.275369 0.594689 0.157 Uiso 0.386(9) 1 calc R U P J 2
H60D H 0.262629 0.225119 0.628881 0.157 Uiso 0.386(9) 1 calc R U P J 2
O70B O 0.3188(7) 0.785(2) 0.8942(8) 0.124(7) Uani 0.386(9) 1 d D U P J 2
H70H H 0.314883 0.785856 0.909440 0.149 Uiso 0.386(9) 1 calc R U P J 2
C87B C 0.3226(8) 0.861(3) 0.8557(8) 0.108(5) Uani 0.386(9) 1 d D U P J 2
H87C H 0.303521 0.828725 0.843220 0.129 Uiso 0.386(9) 1 calc R U P J 2
H87D H 0.319304 0.921553 0.846241 0.129 Uiso 0.386(9) 1 calc R U P J 2
C88B C 0.3273(10) 0.873(2) 0.8900(8) 0.118(6) Uani 0.386(9) 1 d D U P J 2
H88C H 0.348262 0.886468 0.906107 0.142 Uiso 0.386(9) 1 calc R U P J 2
H88D H 0.314083 0.919333 0.890789 0.142 Uiso 0.386(9) 1 calc R U P J 2
C89 C 0.3999(4) 1.0368(6) 0.8135(4) 0.109(3) Uani 1 1 d D U . . .
H89C H 0.405167 1.062009 0.834985 0.130 Uiso 1 1 calc R U . . .
H89D H 0.379485 1.055748 0.797258 0.130 Uiso 1 1 calc R U . . .
C90 C 0.4228(3) 1.0649(12) 0.8029(4) 0.144(4) Uani 1 1 d D U . . .
H90C H 0.418585 1.032321 0.782896 0.172 Uiso 1 1 calc R U . . .
H90D H 0.420825 1.129524 0.798053 0.172 Uiso 1 1 calc R U . . .
O66 O 0.4528(3) 1.0453(9) 0.8286(3) 0.200(6) Uani 1 1 d D U . . .
H66D H 0.455175 0.989839 0.830747 0.240 Uiso 1 1 calc R U . . .
C91 C 0.4818(2) 0.8118(6) 0.8519(2) 0.057(2) Uani 1 1 d . . . . .
H91A H 0.500454 0.846826 0.862120 0.068 Uiso 1 1 calc R U . . .
H91B H 0.482105 0.771338 0.835561 0.068 Uiso 1 1 calc R U . . .
C92 C 0.4793(2) 0.7581(6) 0.8775(2) 0.053(2) Uani 1 1 d . . . . .
H92A H 0.492396 0.704943 0.883796 0.063 Uiso 1 1 calc R U . . .
H92B H 0.485129 0.794644 0.897195 0.063 Uiso 1 1 calc R U . . .
C93 C 0.4219(3) 0.8856(6) 0.8983(2) 0.062(3) Uani 1 1 d . . . . .
C94 C 0.4369(3) 0.9422(7) 0.9291(3) 0.080(3) Uani 1 1 d D U . . .
C95 C 0.4228(4) 0.9263(11) 0.9506(3) 0.118(5) Uani 1 1 d D U . . .
H95A H 0.433318 0.877694 0.965921 0.177 Uiso 1 1 calc R U . . .
H95B H 0.401785 0.910180 0.936851 0.177 Uiso 1 1 calc DR U . . .
H95C H 0.424297 0.980800 0.962744 0.177 Uiso 1 1 calc R U . . .
C96 C 0.4691(3) 0.9213(10) 0.9455(3) 0.106(5) Uani 1 1 d . U . . .
H96A H 0.472146 0.858055 0.951522 0.160 Uiso 1 1 calc R U . . .
H96B H 0.479738 0.957919 0.965154 0.160 Uiso 1 1 calc R U . . .
H96C H 0.476755 0.934068 0.930708 0.160 Uiso 1 1 calc R U . . .
C97 C 0.4295(3) 1.0394(9) 0.9178(4) 0.116(4) Uani 1 1 d D U . . .
H97C H 0.437027 1.054181 0.902825 0.139 Uiso 1 1 calc R U . . .
H97D H 0.439033 1.080043 0.936776 0.139 Uiso 1 1 calc R U . . .
C98 C 0.3954(4) 1.0507(12) 0.9002(6) 0.215(11) Uani 1 1 d D U . . .
H98A H 0.390157 1.112473 0.892822 0.323 Uiso 1 1 calc R U . . .
H98B H 0.386113 1.010467 0.881453 0.323 Uiso 1 1 calc R U . . .
H98C H 0.388112 1.036239 0.915285 0.323 Uiso 1 1 calc DR U . . .
O73 O 0.3010(4) 0.6518(14) 0.4225(4) 0.216(7) Uani 1 1 d D U . . .
H73 H 0.290572 0.683879 0.427500 0.259 Uiso 1 1 calc R U . . .
O74 O 0.2748(5) 0.7169(19) 0.3765(5) 0.286(9) Uani 1 1 d . U . . .
C99B C 0.2940(6) 0.666(2) 0.3937(4) 0.236(8) Uani 1 1 d D U . . .
C10B C 0.3120(5) 0.6074(17) 0.3846(5) 0.239(7) Uani 1 1 d D U . . .
C11B C 0.3025(5) 0.619(2) 0.3487(5) 0.225(10) Uani 1 1 d D U . . .
H11C H 0.314443 0.580190 0.343088 0.337 Uiso 1 1 calc R U . . .
H11D H 0.281360 0.603704 0.335226 0.337 Uiso 1 1 calc R U . . .
H11E H 0.305454 0.681464 0.344609 0.337 Uiso 1 1 calc R U . . .
C12B C 0.3439(5) 0.629(2) 0.4084(6) 0.251(11) Uani 1 1 d D U . . .
H12D H 0.347979 0.691004 0.405578 0.376 Uiso 1 1 calc R U . . .
H12E H 0.356910 0.589328 0.404620 0.376 Uiso 1 1 calc R U . . .
H12F H 0.347545 0.620229 0.430638 0.376 Uiso 1 1 calc R U . . .
C13B C 0.3071(6) 0.5112(17) 0.3905(6) 0.258(9) Uani 1 1 d D U . . .
H13C H 0.321039 0.472673 0.387463 0.309 Uiso 1 1 calc R U . . .
H13D H 0.311654 0.504578 0.413360 0.309 Uiso 1 1 calc R U . . .
C14B C 0.2763(6) 0.4810(18) 0.3685(8) 0.298(14) Uani 1 1 d D U . . .
H14A H 0.274267 0.418595 0.373303 0.447 Uiso 1 1 calc R U . . .
H14B H 0.262432 0.518051 0.371805 0.447 Uiso 1 1 calc R U . . .
H14C H 0.271818 0.486144 0.345906 0.447 Uiso 1 1 calc DR U . . .
O1W O 0.27934(17) 0.7700(7) 0.44430(18) 0.101(3) Uani 1 1 d . . . . .
H1WA H 0.283829 0.753815 0.463417 0.122 Uiso 1 1 d R U . . .
H1WB H 0.269209 0.817765 0.440038 0.122 Uiso 1 1 d DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ti1 O3 98.0(3) . .
O1 Ti1 O13 103.5(3) . .
O3 Ti1 O13 156.6(3) . .
O1 Ti1 O11 100.0(3) . .
O3 Ti1 O11 94.2(3) . .
O13 Ti1 O11 73.1(2) . .
O1 Ti1 O5 92.2(3) . .
O3 Ti1 O5 98.2(3) . .
O13 Ti1 O5 90.2(3) . .
O11 Ti1 O5 161.2(2) . .
O1 Ti1 O4 170.9(3) . .
O3 Ti1 O4 77.4(2) . .
O13 Ti1 O4 82.5(2) . .
O11 Ti1 O4 88.2(2) . .
O5 Ti1 O4 80.9(2) . .
O1 Ti1 Ti3 108.1(2) . .
O3 Ti1 Ti3 127.3(2) . .
O13 Ti1 Ti3 35.91(19) . .
O11 Ti1 Ti3 37.50(15) . .
O5 Ti1 Ti3 124.77(17) . .
O4 Ti1 Ti3 80.77(15) . .
O7 Ti2 O16 93.5(3) . .
O7 Ti2 O13 105.6(3) . .
O16 Ti2 O13 159.6(3) . .
O7 Ti2 O61 98.3(3) . 2_656
O16 Ti2 O61 96.4(3) . 2_656
O13 Ti2 O61 74.2(2) . 2_656
O7 Ti2 O6 92.0(3) . .
O16 Ti2 O6 96.9(3) . .
O13 Ti2 O6 89.6(3) . .
O61 Ti2 O6 162.6(3) 2_656 .
O7 Ti2 O15 169.4(3) . .
O16 Ti2 O15 77.6(2) . .
O13 Ti2 O15 84.0(2) . .
O61 Ti2 O15 88.5(2) 2_656 .
O6 Ti2 O15 83.4(2) . .
O7 Ti2 Ti3 109.7(2) . .
O16 Ti2 Ti3 130.1(2) . .
O13 Ti2 Ti3 36.18(17) . .
O61 Ti2 Ti3 38.54(16) 2_656 .
O6 Ti2 Ti3 124.51(19) . .
O15 Ti2 Ti3 80.64(17) . .
O14 Ti3 O13 91.3(3) . .
O14 Ti3 O12 93.2(2) . .
O13 Ti3 O12 145.2(2) . .
O14 Ti3 O11 92.9(2) . .
O13 Ti3 O11 70.6(2) . .
O12 Ti3 O11 74.7(2) . .
O14 Ti3 O61 89.5(2) . 2_656
O13 Ti3 O61 71.4(2) . 2_656
O12 Ti3 O61 143.1(2) . 2_656
O11 Ti3 O61 142.0(2) . 2_656
O14 Ti3 O9 177.1(2) . .
O13 Ti3 O9 89.2(2) . .
O12 Ti3 O9 88.0(2) . .
O11 Ti3 O9 90.0(2) . .
O61 Ti3 O9 88.0(2) 2_656 .
O14 Ti3 O60 92.1(2) . 2_656
O13 Ti3 O60 145.6(2) . 2_656
O12 Ti3 O60 68.7(2) . 2_656
O11 Ti3 O60 143.2(2) . 2_656
O61 Ti3 O60 74.4(2) 2_656 2_656
O9 Ti3 O60 85.9(2) . 2_656
O14 Ti3 Ti2 86.13(19) . .
O13 Ti3 Ti2 34.84(16) . .
O12 Ti3 Ti2 179.33(17) . .
O11 Ti3 Ti2 105.30(17) . .
O61 Ti3 Ti2 37.02(16) 2_656 .
O9 Ti3 Ti2 92.67(19) . .
O60 Ti3 Ti2 111.39(17) 2_656 .
O14 Ti3 Ti1 89.26(17) . .
O13 Ti3 Ti1 34.88(16) . .
O12 Ti3 Ti1 110.64(15) . .
O11 Ti3 Ti1 36.03(17) . .
O61 Ti3 Ti1 106.19(17) 2_656 .
O9 Ti3 Ti1 92.75(16) . .
O60 Ti3 Ti1 178.53(18) 2_656 .
Ti2 Ti3 Ti1 69.30(5) . .
O14 Ti3 Ti14 103.28(19) . 2_656
O13 Ti3 Ti14 165.45(19) . 2_656
O12 Ti3 Ti14 36.18(15) . 2_656
O11 Ti3 Ti14 108.67(17) . 2_656
O61 Ti3 Ti14 107.62(17) 2_656 2_656
O9 Ti3 Ti14 76.22(18) . 2_656
O60 Ti3 Ti14 35.06(16) 2_656 2_656
Ti2 Ti3 Ti14 144.09(6) . 2_656
Ti1 Ti3 Ti14 143.89(6) . 2_656
O14 Ti3 Ti4 23.22(18) . .
O13 Ti3 Ti4 68.17(18) . .
O12 Ti3 Ti4 110.61(17) . .
O11 Ti3 Ti4 83.08(17) . .
O61 Ti3 Ti4 84.49(18) 2_656 .
O9 Ti3 Ti4 157.39(18) . .
O60 Ti3 Ti4 112.30(16) 2_656 .
Ti2 Ti3 Ti4 68.74(5) . .
Ti1 Ti3 Ti4 69.14(5) . .
Ti14 Ti3 Ti4 126.39(6) 2_656 .
O14 Ti4 O4 100.7(2) . .
O14 Ti4 O15 94.5(3) . .
O4 Ti4 O15 95.4(3) . .
O14 Ti4 O20 96.8(2) . .
O4 Ti4 O20 159.7(2) . .
O15 Ti4 O20 93.5(2) . .
O14 Ti4 O17 165.9(3) . .
O4 Ti4 O17 91.9(2) . .
O15 Ti4 O17 90.7(2) . .
O20 Ti4 O17 69.8(2) . .
O14 Ti4 O18 88.8(3) . .
O4 Ti4 O18 85.0(2) . .
O15 Ti4 O18 176.6(3) . .
O20 Ti4 O18 85.1(2) . .
O17 Ti4 O18 85.9(2) . .
O14 Ti4 Ti5 129.98(19) . .
O4 Ti4 Ti5 123.39(18) . .
O15 Ti4 Ti5 102.85(18) . .
O20 Ti4 Ti5 36.48(16) . .
O17 Ti4 Ti5 35.92(16) . .
O18 Ti4 Ti5 74.21(17) . .
O14 Ti4 Ti3 24.60(19) . .
O4 Ti4 Ti3 82.13(18) . .
O15 Ti4 Ti3 80.26(18) . .
O20 Ti4 Ti3 117.41(17) . .
O17 Ti4 Ti3 168.58(18) . .
O18 Ti4 Ti3 103.14(18) . .
Ti5 Ti4 Ti3 153.26(6) . .
O34 Ti5 O23 89.9(2) . .
O34 Ti5 O17 91.1(2) . .
O23 Ti5 O17 144.8(2) . .
O34 Ti5 O21 90.5(2) . .
O23 Ti5 O21 71.4(2) . .
O17 Ti5 O21 143.8(2) . .
O34 Ti5 O20 95.5(2) . .
O23 Ti5 O20 145.4(2) . .
O17 Ti5 O20 69.4(2) . .
O21 Ti5 O20 74.4(2) . .
O34 Ti5 O19 179.6(2) . .
O23 Ti5 O19 89.7(2) . .
O17 Ti5 O19 89.1(2) . .
O21 Ti5 O19 89.4(2) . .
O20 Ti5 O19 84.9(2) . .
O34 Ti5 O22 93.1(2) . .
O23 Ti5 O22 70.7(2) . .
O17 Ti5 O22 74.1(2) . .
O21 Ti5 O22 141.9(2) . .
O20 Ti5 O22 142.6(2) . .
O19 Ti5 O22 86.7(2) . .
O34 Ti5 Ti7 85.70(17) . .
O23 Ti5 Ti7 34.97(15) . .
O17 Ti5 Ti7 176.78(18) . .
O21 Ti5 Ti7 36.90(16) . .
O20 Ti5 Ti7 111.28(16) . .
O19 Ti5 Ti7 94.05(18) . .
O22 Ti5 Ti7 105.61(17) . .
O34 Ti5 Ti6 88.49(17) . .
O23 Ti5 Ti6 34.60(15) . .
O17 Ti5 Ti6 110.27(16) . .
O21 Ti5 Ti6 105.95(17) . .
O20 Ti5 Ti6 176.03(17) . .
O19 Ti5 Ti6 91.14(17) . .
O22 Ti5 Ti6 36.38(16) . .
Ti7 Ti5 Ti6 69.28(5) . .
O34 Ti5 Ti4 104.26(18) . .
O23 Ti5 Ti4 165.86(17) . .
O17 Ti5 Ti4 36.84(16) . .
O21 Ti5 Ti4 108.24(17) . .
O20 Ti5 Ti4 35.15(14) . .
O19 Ti5 Ti4 76.12(17) . .
O22 Ti5 Ti4 107.54(17) . .
Ti7 Ti5 Ti4 144.68(6) . .
Ti6 Ti5 Ti4 143.21(6) . .
O34 Ti5 Ti8 23.34(17) . .
O23 Ti5 Ti8 66.70(17) . .
O17 Ti5 Ti8 108.28(17) . .
O21 Ti5 Ti8 85.72(17) . .
O20 Ti5 Ti8 115.88(16) . .
O19 Ti5 Ti8 156.27(18) . .
O22 Ti5 Ti8 82.94(17) . .
Ti7 Ti5 Ti8 68.54(5) . .
Ti6 Ti5 Ti8 68.06(5) . .
Ti4 Ti5 Ti8 127.40(6) . .
O24 Ti6 O27 95.9(3) . .
O24 Ti6 O23 104.6(3) . .
O27 Ti6 O23 157.4(3) . .
O24 Ti6 O22 100.7(3) . .
O27 Ti6 O22 92.9(3) . .
O23 Ti6 O22 74.2(2) . .
O24 Ti6 O28 89.3(3) . .
O27 Ti6 O28 99.2(3) . .
O23 Ti6 O28 90.6(2) . .
O22 Ti6 O28 163.4(2) . .
O24 Ti6 O26 167.7(3) . .
O27 Ti6 O26 77.9(2) . .
O23 Ti6 O26 83.6(2) . .
O22 Ti6 O26 90.3(2) . .
O28 Ti6 O26 81.3(2) . .
O24 Ti6 Ti5 109.5(3) . .
O27 Ti6 Ti5 127.4(2) . .
O23 Ti6 Ti5 35.90(17) . .
O22 Ti6 Ti5 38.61(15) . .
O28 Ti6 Ti5 125.46(17) . .
O26 Ti6 Ti5 82.56(15) . .
O30 Ti7 O33 95.5(3) . .
O30 Ti7 O23 105.1(3) . .
O33 Ti7 O23 157.9(3) . .
O30 Ti7 O21 98.1(3) . .
O33 Ti7 O21 95.3(3) . .
O23 Ti7 O21 74.3(2) . .
O30 Ti7 O29 91.1(3) . .
O33 Ti7 O29 98.2(3) . .
O23 Ti7 O29 89.4(2) . .
O21 Ti7 O29 162.9(2) . .
O30 Ti7 O32 169.7(3) . .
O33 Ti7 O32 77.7(2) . .
O23 Ti7 O32 82.9(2) . .
O21 Ti7 O32 90.3(2) . .
O29 Ti7 O32 82.3(2) . .
O30 Ti7 Ti5 109.5(2) . .
O33 Ti7 Ti5 128.6(2) . .
O23 Ti7 Ti5 36.12(17) . .
O21 Ti7 Ti5 38.66(16) . .
O29 Ti7 Ti5 124.43(17) . .
O32 Ti7 Ti5 80.84(16) . .
O34 Ti8 O26 101.1(2) . .
O34 Ti8 O32 93.7(3) . .
O26 Ti8 O32 96.1(2) . .
O34 Ti8 O39 96.4(2) . .
O26 Ti8 O39 158.7(3) . .
O32 Ti8 O39 94.6(2) . .
O34 Ti8 O37 165.5(2) . .
O26 Ti8 O37 91.9(2) . .
O32 Ti8 O37 91.2(2) . .
O39 Ti8 O37 69.5(2) . .
O34 Ti8 O35 89.1(2) . .
O26 Ti8 O35 83.5(2) . .
O32 Ti8 O35 177.1(3) . .
O39 Ti8 O35 84.8(2) . .
O37 Ti8 O35 86.0(2) . .
O34 Ti8 Ti9 129.86(18) . .
O26 Ti8 Ti9 122.73(18) . .
O32 Ti8 Ti9 103.54(17) . .
O39 Ti8 Ti9 36.39(17) . .
O37 Ti8 Ti9 35.62(15) . .
O35 Ti8 Ti9 74.39(16) . .
O34 Ti8 Ti5 24.32(18) . .
O26 Ti8 Ti5 82.62(18) . .
O32 Ti8 Ti5 80.16(17) . .
O39 Ti8 Ti5 117.39(18) . .
O37 Ti8 Ti5 169.15(17) . .
O35 Ti8 Ti5 102.59(17) . .
Ti9 Ti8 Ti5 153.13(6) . .
O50 Ti9 O37 93.7(2) . .
O50 Ti9 O41 91.0(2) . .
O37 Ti9 O41 145.2(2) . .
O50 Ti9 O38 92.2(2) . .
O37 Ti9 O38 74.6(2) . .
O41 Ti9 O38 70.8(2) . .
O50 Ti9 O40 90.4(2) . .
O37 Ti9 O40 143.1(3) . .
O41 Ti9 O40 71.2(2) . .
O38 Ti9 O40 141.9(3) . .
O50 Ti9 O39 93.4(2) . .
O37 Ti9 O39 69.1(2) . .
O41 Ti9 O39 145.0(2) . .
O38 Ti9 O39 143.5(2) . .
O40 Ti9 O39 74.1(2) . .
O50 Ti9 O36 178.6(3) . .
O37 Ti9 O36 87.4(2) . .
O41 Ti9 O36 88.5(2) . .
O38 Ti9 O36 88.9(2) . .
O40 Ti9 O36 88.1(2) . .
O39 Ti9 O36 86.2(2) . .
O50 Ti9 Ti10 86.28(17) . .
O37 Ti9 Ti10 179.67(18) . .
O41 Ti9 Ti10 35.15(17) . .
O38 Ti9 Ti10 105.75(17) . .
O40 Ti9 Ti10 36.58(17) . .
O39 Ti9 Ti10 110.61(16) . .
O36 Ti9 Ti10 92.57(17) . .
O50 Ti9 Ti11 89.29(19) . .
O37 Ti9 Ti11 111.10(17) . .
O41 Ti9 Ti11 34.43(18) . .
O38 Ti9 Ti11 36.53(16) . .
O40 Ti9 Ti11 105.60(18) . .
O39 Ti9 Ti11 177.34(16) . .
O36 Ti9 Ti11 91.12(18) . .
Ti10 Ti9 Ti11 69.23(6) . .
O50 Ti9 Ti8 104.23(19) . .
O37 Ti9 Ti8 36.75(16) . .
O41 Ti9 Ti8 164.69(18) . .
O38 Ti9 Ti8 109.15(16) . .
O40 Ti9 Ti8 106.91(18) . .
O39 Ti9 Ti8 34.77(15) . .
O36 Ti9 Ti8 76.19(17) . .
Ti10 Ti9 Ti8 142.94(7) . .
Ti11 Ti9 Ti8 144.52(6) . .
O50 Ti9 Ti12 24.01(18) . .
O37 Ti9 Ti12 111.70(16) . .
O41 Ti9 Ti12 67.14(17) . .
O38 Ti9 Ti12 82.23(16) . .
O40 Ti9 Ti12 85.11(16) . .
O39 Ti9 Ti12 114.12(15) . .
O36 Ti9 Ti12 155.65(18) . .
Ti10 Ti9 Ti12 68.41(5) . .
Ti11 Ti9 Ti12 68.40(5) . .
Ti8 Ti9 Ti12 128.15(6) . .
O44 Ti10 O47 94.0(3) . .
O44 Ti10 O41 105.4(3) . .
O47 Ti10 O41 159.5(3) . .
O44 Ti10 O40 99.4(3) . .
O47 Ti10 O40 95.4(3) . .
O41 Ti10 O40 75.2(3) . .
O44 Ti10 O48 90.4(4) . .
O47 Ti10 O48 97.3(3) . .
O41 Ti10 O48 89.2(3) . .
O40 Ti10 O48 163.3(3) . .
O44 Ti10 O46 168.6(3) . .
O47 Ti10 O46 77.8(3) . .
O41 Ti10 O46 83.8(2) . .
O40 Ti10 O46 89.2(2) . .
O48 Ti10 O46 82.9(3) . .
O44 Ti10 Ti9 110.7(2) . .
O47 Ti10 Ti9 129.0(2) . .
O41 Ti10 Ti9 37.26(19) . .
O40 Ti10 Ti9 38.55(17) . .
O48 Ti10 Ti9 125.1(2) . .
O46 Ti10 Ti9 80.61(15) . .
O42 Ti11 O52 95.8(4) . .
O42 Ti11 O41 104.4(4) . .
O52 Ti11 O41 158.2(3) . .
O42 Ti11 O38 99.8(3) . .
O52 Ti11 O38 94.0(3) . .
O41 Ti11 O38 74.6(3) . .
O42 Ti11 O49 90.6(4) . .
O52 Ti11 O49 98.9(3) . .
O41 Ti11 O49 89.2(3) . .
O38 Ti11 O49 162.5(3) . .
O42 Ti11 O51 169.5(3) . .
O52 Ti11 O51 78.0(3) . .
O41 Ti11 O51 83.2(2) . .
O38 Ti11 O51 89.2(2) . .
O49 Ti11 O51 82.0(3) . .
O42 Ti11 Ti9 108.2(3) . .
O52 Ti11 Ti9 128.2(2) . .
O41 Ti11 Ti9 36.72(18) . .
O38 Ti11 Ti9 38.09(18) . .
O49 Ti11 Ti9 125.1(2) . .
O51 Ti11 Ti9 82.26(17) . .
O50 Ti12 O51 102.0(3) . .
O50 Ti12 O46 93.9(2) . .
O51 Ti12 O46 95.9(3) . .
O50 Ti12 O55 95.2(3) . .
O51 Ti12 O55 159.3(3) . .
O46 Ti12 O55 94.3(2) . .
O50 Ti12 O57 165.4(3) . .
O51 Ti12 O57 91.8(2) . .
O46 Ti12 O57 89.6(2) . .
O55 Ti12 O57 70.4(2) . .
O50 Ti12 O53 88.5(2) . .
O51 Ti12 O53 84.3(3) . .
O46 Ti12 O53 177.5(2) . .
O55 Ti12 O53 84.6(2) . .
O57 Ti12 O53 87.9(2) . .
O50 Ti12 Ti13 129.5(2) . .
O51 Ti12 Ti13 122.70(18) . .
O46 Ti12 Ti13 102.88(16) . .
O55 Ti12 Ti13 36.99(16) . .
O57 Ti12 Ti13 36.08(17) . .
O53 Ti12 Ti13 74.94(16) . .
O50 Ti12 Ti9 25.01(19) . .
O51 Ti12 Ti9 82.86(17) . .
O46 Ti12 Ti9 79.90(16) . .
O55 Ti12 Ti9 116.71(17) . .
O57 Ti12 Ti9 167.56(18) . .
O53 Ti12 Ti9 102.60(16) . .
Ti13 Ti12 Ti9 153.25(7) . .
O59 Ti13 O64 91.5(3) . .
O59 Ti13 O57 95.4(3) . .
O64 Ti13 O57 144.6(3) . .
O59 Ti13 O56 90.6(3) . .
O64 Ti13 O56 71.7(2) . .
O57 Ti13 O56 142.7(2) . .
O59 Ti13 O58 92.8(3) . .
O64 Ti13 O58 71.0(2) . .
O57 Ti13 O58 74.1(2) . .
O56 Ti13 O58 142.5(3) . .
O59 Ti13 O54 176.3(3) . .
O64 Ti13 O54 87.7(2) . .
O57 Ti13 O54 87.3(2) . .
O56 Ti13 O54 85.7(3) . .
O58 Ti13 O54 90.4(3) . .
O59 Ti13 O55 92.2(2) . .
O64 Ti13 O55 145.5(3) . .
O57 Ti13 O55 69.0(2) . .
O56 Ti13 O55 74.0(2) . .
O58 Ti13 O55 143.0(3) . .
O54 Ti13 O55 86.4(2) . .
O59 Ti13 Ti15 87.37(19) . .
O64 Ti13 Ti15 34.99(18) . .
O57 Ti13 Ti15 177.19(19) . .
O56 Ti13 Ti15 37.04(16) . .
O58 Ti13 Ti15 105.85(18) . .
O54 Ti13 Ti15 89.90(19) . .
O55 Ti13 Ti15 111.01(18) . .
O59 Ti13 Ti16 89.33(18) . .
O64 Ti13 Ti16 34.69(18) . .
O57 Ti13 Ti16 110.58(17) . .
O56 Ti13 Ti16 106.30(17) . .
O58 Ti13 Ti16 36.53(18) . .
O54 Ti13 Ti16 92.10(17) . .
O55 Ti13 Ti16 178.43(18) . .
Ti15 Ti13 Ti16 69.37(5) . .
O59 Ti13 Ti12 104.86(18) . .
O64 Ti13 Ti12 163.61(19) . .
O57 Ti13 Ti12 36.72(15) . .
O56 Ti13 Ti12 106.24(17) . .
O58 Ti13 Ti12 108.85(18) . .
O54 Ti13 Ti12 75.87(17) . .
O55 Ti13 Ti12 34.87(17) . .
Ti15 Ti13 Ti12 142.35(6) . .
Ti16 Ti13 Ti12 144.20(7) . .
O59 Ti13 Ti14 24.21(17) . .
O64 Ti13 Ti14 67.37(18) . .
O57 Ti13 Ti14 113.54(17) . .
O56 Ti13 Ti14 85.18(17) . .
O58 Ti13 Ti14 82.95(17) . .
O54 Ti13 Ti14 155.07(18) . .
O55 Ti13 Ti14 113.15(17) . .
Ti15 Ti13 Ti14 69.15(5) . .
Ti16 Ti13 Ti14 68.41(5) . .
Ti12 Ti13 Ti14 129.00(6) . .
O59 Ti14 O72 100.6(3) . .
O59 Ti14 O62 94.6(2) . .
O72 Ti14 O62 95.7(3) . .
O59 Ti14 O60 95.6(2) . .
O72 Ti14 O60 160.0(2) . .
O62 Ti14 O60 94.5(3) . .
O59 Ti14 O12 165.3(3) . 2_656
O72 Ti14 O12 92.5(2) . 2_656
O62 Ti14 O12 90.8(2) . 2_656
O60 Ti14 O12 70.3(2) . 2_656
O59 Ti14 O10 87.5(2) . 2_656
O72 Ti14 O10 84.6(3) . 2_656
O62 Ti14 O10 177.8(3) . 2_656
O60 Ti14 O10 84.6(2) . 2_656
O12 Ti14 O10 87.1(2) 2_656 2_656
O59 Ti14 Ti3 129.4(2) . 2_656
O72 Ti14 Ti3 123.41(17) . 2_656
O62 Ti14 Ti3 103.58(19) . 2_656
O60 Ti14 Ti3 37.03(14) . 2_656
O12 Ti14 Ti3 35.87(17) 2_656 2_656
O10 Ti14 Ti3 74.53(17) 2_656 2_656
O59 Ti14 Ti13 24.8(2) . .
O72 Ti14 Ti13 82.31(17) . .
O62 Ti14 Ti13 79.90(17) . .
O60 Ti14 Ti13 116.42(15) . .
O12 Ti14 Ti13 168.74(18) 2_656 .
O10 Ti14 Ti13 102.25(17) 2_656 .
Ti3 Ti14 Ti13 152.86(6) 2_656 .
O65 Ti15 O63 95.8(3) . .
O65 Ti15 O64 104.1(3) . .
O63 Ti15 O64 159.4(3) . .
O65 Ti15 O56 98.5(3) . .
O63 Ti15 O56 96.8(3) . .
O64 Ti15 O56 74.9(2) . .
O65 Ti15 O68 90.1(3) . .
O63 Ti15 O68 96.2(3) . .
O64 Ti15 O68 89.5(3) . .
O56 Ti15 O68 163.6(3) . .
O65 Ti15 O62 171.1(3) . .
O63 Ti15 O62 78.6(3) . .
O64 Ti15 O62 82.4(2) . .
O56 Ti15 O62 89.1(2) . .
O68 Ti15 O62 83.7(2) . .
O65 Ti15 Ti13 108.5(3) . .
O63 Ti15 Ti13 130.5(2) . .
O64 Ti15 Ti13 36.66(17) . .
O56 Ti15 Ti13 38.64(18) . .
O68 Ti15 Ti13 125.2(2) . .
O62 Ti15 Ti13 80.40(16) . .
O69 Ti16 O71 95.8(4) . .
O69 Ti16 O64 103.7(3) . .
O71 Ti16 O64 159.1(3) . .
O69 Ti16 O58 97.9(3) . .
O71 Ti16 O58 95.8(3) . .
O64 Ti16 O58 74.3(3) . .
O69 Ti16 O67 92.8(4) . .
O71 Ti16 O67 97.2(3) . .
O64 Ti16 O67 89.4(3) . .
O58 Ti16 O67 162.2(3) . .
O69 Ti16 O72 171.3(3) . .
O71 Ti16 O72 77.9(3) . .
O64 Ti16 O72 83.5(2) . .
O58 Ti16 O72 88.8(2) . .
O67 Ti16 O72 82.2(3) . .
O69 Ti16 Ti13 107.2(3) . .
O71 Ti16 Ti13 130.0(2) . .
O64 Ti16 Ti13 36.12(18) . .
O58 Ti16 Ti13 38.47(18) . .
O67 Ti16 Ti13 124.5(2) . .
O72 Ti16 Ti13 81.56(15) . .
C1 O1 Ti1 147.8(8) . .
C20 O3 Ti1 121.6(5) . .
C19 O4 Ti4 126.2(5) . .
C19 O4 Ti1 107.3(5) . .
Ti4 O4 Ti1 125.3(3) . .
C13 O5 Ti1 137.8(6) . .
C13 O6 Ti2 138.3(6) . .
C11 O7 Ti2 139.8(8) . .
C5 O9 Ti3 131.7(5) . .
C5 O10 Ti14 131.9(6) . 2_656
C4 O11 Ti1 133.3(5) . .
C4 O11 Ti3 120.1(5) . .
Ti1 O11 Ti3 106.5(3) . .
C3 O12 Ti3 117.3(5) . .
C3 O12 Ti14 134.6(6) . 2_656
Ti3 O12 Ti14 108.0(2) . 2_656
Ti2 O13 Ti1 140.1(3) . .
Ti2 O13 Ti3 109.0(3) . .
Ti1 O13 Ti3 109.2(3) . .
Ti4 O14 Ti3 132.2(3) . .
C21 O15 Ti4 124.6(5) . .
C21 O15 Ti2 109.2(5) . .
Ti4 O15 Ti2 126.2(3) . .
C22 O16 Ti2 122.1(5) . .
C32 O17 Ti5 116.1(5) . .
C32 O17 Ti4 136.6(5) . .
Ti5 O17 Ti4 107.2(3) . .
C23 O18 Ti4 133.2(6) . .
C23 O19 Ti5 132.2(6) . .
C29 O20 Ti4 125.2(5) . .
C29 O20 Ti5 117.4(5) . .
Ti4 O20 Ti5 108.4(2) . .
C30 O21 Ti7 133.3(5) . .
C30 O21 Ti5 119.4(5) . .
Ti7 O21 Ti5 104.4(3) . .
C31 O22 Ti6 134.6(5) . .
C31 O22 Ti5 119.9(5) . .
Ti6 O22 Ti5 105.0(2) . .
Ti6 O23 Ti7 140.4(3) . .
Ti6 O23 Ti5 109.5(3) . .
Ti7 O23 Ti5 108.9(3) . .
C33 O24 Ti6 142.5(9) . .
C46 O26 Ti8 126.5(5) . .
C46 O26 Ti6 108.3(4) . .
Ti8 O26 Ti6 124.0(3) . .
C45 O27 Ti6 121.0(5) . .
C39 O28 Ti6 136.2(6) . .
C39 O29 Ti7 138.4(6) . .
C35 O30 Ti7 148.7(8) . .
C38 O32 Ti8 124.5(5) . .
C38 O32 Ti7 109.1(5) . .
Ti8 O32 Ti7 126.2(3) . .
C37 O33 Ti7 120.8(5) . .
Ti8 O34 Ti5 132.3(3) . .
C47 O35 Ti8 133.5(5) . .
C47 O36 Ti9 131.7(6) . .
C57 O37 Ti9 115.8(5) . .
C57 O37 Ti8 136.5(5) . .
Ti9 O37 Ti8 107.6(3) . .
C58 O38 Ti11 134.8(5) . .
C58 O38 Ti9 119.7(5) . .
Ti11 O38 Ti9 105.4(3) . .
C55 O39 Ti8 124.0(5) . .
C55 O39 Ti9 119.2(5) . .
Ti8 O39 Ti9 108.8(3) . .
C56 O40 Ti10 132.2(5) . .
C56 O40 Ti9 117.8(5) . .
Ti10 O40 Ti9 104.9(3) . .
Ti11 O41 Ti10 142.1(3) . .
Ti11 O41 Ti9 108.9(3) . .
Ti10 O41 Ti9 107.6(3) . .
C59A O42 Ti11 141.5(10) . .
C59B O42 Ti11 147.7(17) . .
C61A O44 Ti10 146.7(12) . .
C61B O44 Ti10 146.3(16) . .
C66 O46 Ti12 125.8(5) . .
C66 O46 Ti10 108.0(5) . .
Ti12 O46 Ti10 126.2(3) . .
C65 O47 Ti10 121.3(6) . .
C67 O48 Ti10 137.6(7) . .
C67 O49 Ti11 136.4(8) . .
Ti12 O50 Ti9 131.0(3) . .
C64 O51 Ti12 126.7(6) . .
C64 O51 Ti11 107.2(6) . .
Ti12 O51 Ti11 124.1(3) . .
C63 O52 Ti11 120.8(6) . .
C77 O53 Ti12 131.9(5) . .
C77 O54 Ti13 130.9(6) . .
C73 O55 Ti12 125.6(4) . .
C73 O55 Ti13 117.6(5) . .
Ti12 O55 Ti13 108.1(3) . .
C74 O56 Ti15 131.3(6) . .
C74 O56 Ti13 118.4(6) . .
Ti15 O56 Ti13 104.3(3) . .
C75 O57 Ti13 116.9(5) . .
C75 O57 Ti12 135.8(6) . .
Ti13 O57 Ti12 107.2(3) . .
C76 O58 Ti16 134.6(5) . .
C76 O58 Ti13 120.3(5) . .
Ti16 O58 Ti13 105.0(3) . .
Ti14 O59 Ti13 131.0(3) . .
C83 O60 Ti14 126.2(5) . .
C83 O60 Ti3 117.5(5) . 2_656
Ti14 O60 Ti3 107.9(2) . 2_656
C84 O61 Ti2 132.0(6) . 2_656
C84 O61 Ti3 118.4(5) . 2_656
Ti2 O61 Ti3 104.4(2) 2_656 2_656
C92 O62 Ti14 124.3(5) . .
C92 O62 Ti15 108.8(5) . .
Ti14 O62 Ti15 126.8(3) . .
C91 O63 Ti15 121.4(5) . .
Ti15 O64 Ti16 141.2(3) . .
Ti15 O64 Ti13 108.4(3) . .
Ti16 O64 Ti13 109.2(3) . .
C89 O65 Ti15 152.7(9) . .
C93 O67 Ti16 138.3(6) . .
C93 O68 Ti15 137.5(7) . .
C87A O69 Ti16 164.2(12) . .
C87B O69 Ti16 145.5(16) . .
C85 O71 Ti16 118.9(6) . .
C86 O72 Ti14 126.2(6) . .
C86 O72 Ti16 108.2(6) . .
Ti14 O72 Ti16 124.5(3) . .
O1 C1 C2 112.0(11) . .
O2 C2 C1 97.7(13) . .
O12 C3 C4 103.5(7) . .
O11 C4 C3 105.2(7) . .
O9 C5 O10 124.9(8) . .
O9 C5 C6 118.5(8) . .
O10 C5 C6 116.6(8) . .
C7 C6 C9 110.7(9) . .
C7 C6 C8 111.7(10) . .
C9 C6 C8 104.3(9) . .
C7 C6 C5 113.7(8) . .
C9 C6 C5 109.3(8) . .
C8 C6 C5 106.7(8) . .
C10 C9 C6 116.7(12) . .
O7 C11 C12 105.8(12) . .
O8 C12 C11 98.0(14) . .
O6 C13 O5 123.9(8) . .
O6 C13 C14 118.5(9) . .
O5 C13 C14 117.6(8) . .
C16B C14 C13 112.8(14) . .
C13 C14 C16A 111.4(11) . .
C13 C14 C17A 107.4(10) . .
C16A C14 C17A 115.5(14) . .
C13 C14 C15A 102.2(11) . .
C16A C14 C15A 110.1(13) . .
C17A C14 C15A 109.4(13) . .
C16B C14 C17B 111.1(16) . .
C13 C14 C17B 104.9(11) . .
C16B C14 C15B 111.3(16) . .
C13 C14 C15B 112.3(13) . .
C17B C14 C15B 103.9(17) . .
C18A C17A C14 107.0(17) . .
C18B C17B C14 123(2) . .
O4 C19 C20 104.4(7) . .
O3 C20 C19 108.5(8) . .
O15 C21 C22 105.2(7) . .
O16 C22 C21 107.4(7) . .
O18 C23 O19 124.2(8) . .
O18 C23 C24 119.7(9) . .
O19 C23 C24 116.2(8) . .
C27 C24 C26 116.1(12) . .
C27 C24 C23 112.6(11) . .
C26 C24 C23 111.1(10) . .
C27 C24 C25 106.8(12) . .
C26 C24 C25 104.9(13) . .
C23 C24 C25 104.0(9) . .
C24 C27 C28 110.0(14) . .
O20 C29 C30 105.6(7) . .
O21 C30 C29 104.7(6) . .
O22 C31 C32 104.6(6) . .
O17 C32 C31 105.3(7) . .
O24 C33 C34 112.3(16) . .
O25 C34 C33 109.8(16) . .
O30 C35 C36 109.5(12) . .
O31 C36 C35 104.4(14) . .
O33 C37 C38 108.1(7) . .
O32 C38 C37 105.1(7) . .
O28 C39 O29 124.9(9) . .
O28 C39 C40 114.6(8) . .
O29 C39 C40 120.5(9) . .
C42 C40 C43 111.0(13) . .
C42 C40 C39 110.9(10) . .
C43 C40 C39 108.4(12) . .
C42 C40 C41 109.7(13) . .
C43 C40 C41 107.5(10) . .
C39 C40 C41 109.3(10) . .
C44 C43 C40 118.2(15) . .
O27 C45 C46 106.8(7) . .
O26 C46 C45 106.0(7) . .
O35 C47 O36 123.8(8) . .
O35 C47 C48 119.9(8) . .
O36 C47 C48 115.9(9) . .
C51 C48 C50 115.0(11) . .
C51 C48 C47 109.2(10) . .
C50 C48 C47 110.5(9) . .
C51 C48 C49 108.3(12) . .
C50 C48 C49 106.5(11) . .
C47 C48 C49 107.0(9) . .
C52 C51 C48 111.4(14) . .
O39 C55 C56 105.0(7) . .
O40 C56 C55 105.9(7) . .
O37 C57 C58 106.2(7) . .
O38 C58 C57 104.6(7) . .
O44 C61A C62A 101.2(15) . .
O45A C62A C61A 108.4(18) . .
O44 C61B C62B 125(3) . .
O45B C62B C61B 111(3) . .
O52 C63 C64 106.2(10) . .
O51 C64 C63 106.1(8) . .
O47 C65 C66 106.6(8) . .
O46 C66 C65 105.7(7) . .
O48 C67 O49 125.2(10) . .
O48 C67 C68 117.9(11) . .
O49 C67 C68 117.0(13) . .
C71 C68 C69 107.2(14) . .
C71 C68 C70 109.5(13) . .
C69 C68 C70 110.9(13) . .
C71 C68 C67 109.2(12) . .
C69 C68 C67 108.9(11) . .
C70 C68 C67 111.0(13) . .
C72 C71 C68 115.7(18) . .
O55 C73 C74 107.8(7) . .
O56 C74 C73 103.7(8) . .
O57 C75 C76 106.1(8) . .
O58 C76 C75 106.6(8) . .
O53 C77 O54 125.6(8) . .
O53 C77 C78 117.4(8) . .
O54 C77 C78 116.9(9) . .
C81 C78 C79 117.0(15) . .
C81 C78 C77 114.8(13) . .
C79 C78 C77 113.1(10) . .
C81 C78 C80 100.7(14) . .
C79 C78 C80 104.7(16) . .
C77 C78 C80 104.2(12) . .
C78 C81 C82 104.2(16) . .
O60 C83 C84 105.9(7) . .
O61 C84 C83 104.8(7) . .
C86 C85 O71 108.5(10) . .
C85 C86 O72 107.6(8) . .
O42 C59A C60A 111.3(16) . .
O43A C60A C59A 114.2(19) . .
O69 C87A C88A 98.8(17) . .
O70A C88A C87A 128(2) . .
O42 C59B C60B 100(2) . .
O43B C60B C59B 115.2(9) . .
O69 C87B C88B 125(3) . .
O70B C88B C87B 98(3) . .
O65 C89 C90 102.3(11) . .
O66 C90 C89 110.3(14) . .
O63 C91 C92 108.8(8) . .
O62 C92 C91 105.6(7) . .
O68 C93 O67 123.8(9) . .
O68 C93 C94 117.8(10) . .
O67 C93 C94 118.3(9) . .
C96 C94 C93 106.8(9) . .
C96 C94 C97 113.9(11) . .
C93 C94 C97 106.0(9) . .
C96 C94 C95 113.6(12) . .
C93 C94 C95 111.3(10) . .
C97 C94 C95 105.1(11) . .
C94 C97 C98 108.2(11) . .
O74 C99B O73 123(2) . .
O74 C99B C10B 127.3(18) . .
O73 C99B C10B 109.3(19) . .
C99B C10B C12B 105.4(18) . .
C99B C10B C13B 109(2) . .
C12B C10B C13B 106.7(18) . .
C99B C10B C11B 110.5(17) . .
C12B C10B C11B 116.0(18) . .
C13B C10B C11B 109.0(18) . .
C14B C13B C10B 112.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.770(6) .
Ti1 O3 1.842(6) .
Ti1 O13 1.942(5) .
Ti1 O11 1.967(6) .
Ti1 O5 2.024(7) .
Ti1 O4 2.237(6) .
Ti1 Ti3 3.206(2) .
Ti2 O7 1.778(6) .
Ti2 O16 1.874(6) .
Ti2 O13 1.927(6) .
Ti2 O61 1.983(6) 2_656
Ti2 O6 2.044(6) .
Ti2 O15 2.168(6) .
Ti2 Ti3 3.190(2) .
Ti3 O14 1.864(6) .
Ti3 O13 1.992(6) .
Ti3 O12 2.025(6) .
Ti3 O11 2.036(5) .
Ti3 O61 2.052(6) 2_656
Ti3 O9 2.056(6) .
Ti3 O60 2.081(5) 2_656
Ti3 Ti14 3.288(2) 2_656
Ti3 Ti4 3.318(2) .
Ti4 O14 1.765(6) .
Ti4 O4 1.930(5) .
Ti4 O15 1.951(6) .
Ti4 O20 1.992(5) .
Ti4 O17 2.062(6) .
Ti4 O18 2.105(6) .
Ti4 Ti5 3.284(2) .
Ti5 O34 1.853(6) .
Ti5 O23 1.984(6) .
Ti5 O17 2.017(6) .
Ti5 O21 2.054(6) .
Ti5 O20 2.057(6) .
Ti5 O19 2.060(6) .
Ti5 O22 2.061(5) .
Ti5 Ti7 3.185(2) .
Ti5 Ti6 3.190(2) .
Ti5 Ti8 3.326(2) .
Ti6 O24 1.785(7) .
Ti6 O27 1.869(6) .
Ti6 O23 1.922(5) .
Ti6 O22 1.959(6) .
Ti6 O28 2.044(6) .
Ti6 O26 2.191(6) .
Ti7 O30 1.772(7) .
Ti7 O33 1.887(6) .
Ti7 O23 1.929(5) .
Ti7 O21 1.974(6) .
Ti7 O29 2.035(6) .
Ti7 O32 2.166(6) .
Ti8 O34 1.783(6) .
Ti8 O26 1.940(5) .
Ti8 O32 1.945(6) .
Ti8 O39 1.979(5) .
Ti8 O37 2.062(6) .
Ti8 O35 2.096(6) .
Ti8 Ti9 3.285(2) .
Ti9 O50 1.857(6) .
Ti9 O37 2.008(6) .
Ti9 O41 2.022(6) .
Ti9 O38 2.047(6) .
Ti9 O40 2.052(6) .
Ti9 O39 2.059(6) .
Ti9 O36 2.068(6) .
Ti9 Ti10 3.183(2) .
Ti9 Ti11 3.200(2) .
Ti9 Ti12 3.316(2) .
Ti10 O44 1.763(7) .
Ti10 O47 1.880(7) .
Ti10 O41 1.922(6) .
Ti10 O40 1.963(6) .
Ti10 O48 2.030(8) .
Ti10 O46 2.150(6) .
Ti11 O42 1.762(8) .
Ti11 O52 1.863(8) .
Ti11 O41 1.911(6) .
Ti11 O38 1.975(6) .
Ti11 O49 2.044(7) .
Ti11 O51 2.199(6) .
Ti12 O50 1.787(5) .
Ti12 O51 1.946(6) .
Ti12 O46 1.947(6) .
Ti12 O55 1.980(6) .
Ti12 O57 2.059(5) .
Ti12 O53 2.093(6) .
Ti12 Ti13 3.290(2) .
Ti13 O59 1.838(6) .
Ti13 O64 1.996(6) .
Ti13 O57 2.028(6) .
Ti13 O56 2.045(6) .
Ti13 O58 2.060(6) .
Ti13 O54 2.072(6) .
Ti13 O55 2.083(5) .
Ti13 Ti15 3.173(2) .
Ti13 Ti16 3.198(2) .
Ti13 Ti14 3.309(2) .
Ti14 O59 1.798(5) .
Ti14 O72 1.937(6) .
Ti14 O62 1.946(6) .
Ti14 O60 1.985(6) .
Ti14 O12 2.040(5) 2_656
Ti14 O10 2.081(6) 2_656
Ti15 O65 1.776(7) .
Ti15 O63 1.862(7) .
Ti15 O64 1.917(7) .
Ti15 O56 1.973(6) .
Ti15 O68 2.043(6) .
Ti15 O62 2.169(6) .
Ti16 O69 1.758(8) .
Ti16 O71 1.862(7) .
Ti16 O64 1.927(6) .
Ti16 O58 1.971(6) .
Ti16 O67 2.006(7) .
Ti16 O72 2.195(6) .
O1 C1 1.410(14) .
O2 C2 1.395(9) .
O3 C20 1.404(12) .
O4 C19 1.438(9) .
O5 C13 1.276(11) .
O6 C13 1.267(10) .
O7 C11 1.398(15) .
O8 C12 1.406(9) .
O9 C5 1.240(11) .
O10 C5 1.291(10) .
O11 C4 1.426(11) .
O12 C3 1.436(9) .
O15 C21 1.450(11) .
O16 C22 1.432(11) .
O17 C32 1.420(10) .
O18 C23 1.245(10) .
O19 C23 1.266(11) .
O20 C29 1.447(10) .
O21 C30 1.417(10) .
O22 C31 1.431(10) .
O24 C33 1.436(16) .
O25 C34 1.35(2) .
O26 C46 1.422(10) .
O27 C45 1.420(11) .
O28 C39 1.265(11) .
O29 C39 1.265(10) .
O30 C35 1.409(9) .
O32 C38 1.454(9) .
O33 C37 1.434(11) .
O35 C47 1.254(11) .
O36 C47 1.271(11) .
O37 C57 1.439(10) .
O38 C58 1.421(10) .
O39 C55 1.431(10) .
O40 C56 1.415(11) .
O42 C59A 1.426(10) .
O42 C59B 1.431(10) .
O44 C61A 1.420(9) .
O44 C61B 1.429(10) .
O46 C66 1.458(9) .
O47 C65 1.413(12) .
O48 C67 1.258(15) .
O49 C67 1.281(14) .
O51 C64 1.433(11) .
O52 C63 1.400(15) .
O53 C77 1.255(11) .
O54 C77 1.267(10) .
O55 C73 1.418(10) .
O56 C74 1.430(11) .
O57 C75 1.441(11) .
O58 C76 1.398(12) .
O60 C83 1.428(10) .
O61 C84 1.409(9) .
O62 C92 1.450(11) .
O63 C91 1.424(12) .
O65 C89 1.407(8) .
O67 C93 1.293(13) .
O68 C93 1.255(12) .
O69 C87A 1.415(10) .
O69 C87B 1.419(10) .
O71 C85 1.477(14) .
O72 C86 1.439(10) .
C1 C2 1.550(9) .
C3 C4 1.533(11) .
C5 C6 1.544(12) .
C6 C7 1.495(13) .
C6 C9 1.518(14) .
C6 C8 1.529(12) .
C9 C10 1.420(16) .
C11 C12 1.532(10) .
C13 C14 1.520(14) .
C14 C16B 1.50(2) .
C14 C16A 1.529(9) .
C14 C17A 1.531(19) .
C14 C15A 1.540(9) .
C14 C17B 1.549(19) .
C14 C15B 1.59(3) .
C17A C18A 1.524(10) .
C17B C18B 1.54(2) .
C19 C20 1.505(13) .
C21 C22 1.512(12) .
C23 C24 1.525(13) .
C24 C27 1.401(18) .
C24 C26 1.508(18) .
C24 C25 1.64(2) .
C27 C28 1.54(2) .
C29 C30 1.508(12) .
C31 C32 1.512(12) .
C33 C34 1.47(2) .
O31 C36 1.438(9) .
C35 C36 1.511(9) .
C37 C38 1.492(12) .
C39 C40 1.522(14) .
C40 C42 1.502(9) .
C40 C43 1.514(17) .
C40 C41 1.523(9) .
C43 C44 1.418(19) .
C45 C46 1.516(11) .
C47 C48 1.518(12) .
C48 C51 1.472(16) .
C48 C50 1.502(14) .
C48 C49 1.548(9) .
C51 C52 1.464(18) .
C55 C56 1.499(12) .
C57 C58 1.472(12) .
O45A C62A 1.440(9) .
C61A C62A 1.523(9) .
O45B C62B 1.431(9) .
C61B C62B 1.525(9) .
C63 C64 1.513(14) .
C65 C66 1.482(14) .
C67 C68 1.536(15) .
C68 C71 1.486(18) .
C68 C69 1.509(15) .
C68 C70 1.508(16) .
C71 C72 1.44(2) .
C73 C74 1.490(12) .
C75 C76 1.476(14) .
C77 C78 1.531(14) .
C78 C81 1.41(2) .
C78 C79 1.444(19) .
C78 C80 1.59(2) .
C81 C82 1.49(2) .
C83 C84 1.518(14) .
C85 C86 1.409(16) .
O43A C60A 1.427(10) .
C59A C60A 1.530(10) .
O70A C88A 1.429(10) .
C87A C88A 1.530(10) .
O43B C60B 1.430(10) .
C59B C60B 1.529(10) .
O70B C88B 1.429(10) .
C87B C88B 1.527(10) .
C89 C90 1.553(10) .
C90 O66 1.449(9) .
C91 C92 1.513(12) .
C93 C94 1.525(13) .
C94 C96 1.481(17) .
C94 C97 1.534(17) .
C94 C95 1.538(9) .
C97 C98 1.543(9) .
O73 C99B 1.243(10) .
O74 C99B 1.19(3) .
C99B C10B 1.49(2) .
C10B C12B 1.499(18) .
C10B C13B 1.52(2) .
C10B C11B 1.528(17) .
C13B C14B 1.48(2) .
