#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323082.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_4323082
loop_
_publ_author_name
'Peihua Yu'
'Thomas Pape'
'Isabel Usón'
'Musa A. Said'
'Herbert W. Roesky'
'Mavis L. Montero'
'Hans-Georg Schmidt'
'Alojz Demsar'
_publ_contact_author
;
       Herbert W. Roesky
       Institut für Anorganische Chemie
       Universität Göttingen
       Tammannstr. 4
       37077 Göttingen
       Germany
;
_publ_contact_author_fax         '49 551 39 3373'
_publ_contact_author_phone       '49 551 39 3001'
_publ_section_title
;
 Reactions of Organotitanoxane Fluorides with AlR3 (R = Me, Et, CH2Ph) and
 Me3SiCl: X-ray Crystal Structures of [C5Me5Ti(μ-O)]4F[(μ-F)AlMe3]3,
 [C5Me5Ti(μ-O)]4F3[(μ-F)Al(CH2Ph)3], [C5Me5Ti(μ-O)Et]4, and
 (C5Me5)4Ti4O5X2 (X = Cl and F)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5117
_journal_page_last               5124
_journal_paper_doi               10.1021/ic980450g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C54 H94 O4 Ti4'
_chemical_formula_weight         998.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 113.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.985(5)
_cell_length_b                   22.254(5)
_cell_length_c                   23.307(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     10927(5)
_computing_cell_refinement       'Siemens SMART (V. 4.050, Siemens 1996)'
_computing_data_collection       'Siemens SMART (V. 4.050, Siemens 1996)'
_computing_data_reduction        'Siemens SAINT (V. 4.050, Siemens 1996)'
_computing_molecular_graphics    'Siemens SHELXTL (V. 5.05)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe-Siemens-Huber four circle diffrctmtr'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19258
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7133
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         19258
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+17.5143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                16669
_reflns_number_total             19258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980450g_5.cif
_cod_data_source_block           4
_cod_original_cell_volume        10927(4)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4323082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1A Ti 0.75386(2) 0.34370(2) 0.58795(2) 0.01880(11) Uani 1 d . A .
Ti2A Ti 0.58869(2) 0.35273(2) 0.48421(2) 0.01993(11) Uani 1 d . . .
Ti3A Ti 0.63200(2) 0.34728(2) 0.35189(2) 0.02100(11) Uani 1 d . . .
Ti4A Ti 0.79599(2) 0.36786(2) 0.45657(2) 0.02074(11) Uani 1 d . . .
O1A O 0.66776(9) 0.34763(8) 0.54687(8) 0.0240(4) Uani 1 d . . .
O2A O 0.59583(9) 0.34868(8) 0.40901(8) 0.0244(4) Uani 1 d . . .
O3A O 0.71783(9) 0.35984(8) 0.39292(9) 0.0247(4) Uani 1 d . . .
O4A O 0.78845(9) 0.35492(8) 0.53067(8) 0.0240(4) Uani 1 d . . .
C1A C 0.78196(17) 0.34877(14) 0.70027(13) 0.0355(7) Uani 1 d . . .
C2A C 0.74371(15) 0.39917(14) 0.67184(13) 0.0320(7) Uani 1 d . . .
C3A C 0.77742(15) 0.43452(13) 0.64509(13) 0.0291(6) Uani 1 d . . .
C4A C 0.83703(14) 0.40688(14) 0.65901(13) 0.0310(7) Uani 1 d . . .
C5A C 0.83933(16) 0.35417(14) 0.69231(13) 0.0352(7) Uani 1 d . . .
C6A C 0.7668(2) 0.30158(17) 0.73853(16) 0.0581(11) Uani 1 d . . .
H6A1 H 0.7799 0.2621 0.7294 0.087 Uiso 1 calc R . .
H6A2 H 0.7210 0.3014 0.7280 0.087 Uiso 1 calc R . .
H6A3 H 0.7897 0.3106 0.7832 0.087 Uiso 1 calc R . .
C7A C 0.68054(18) 0.41462(19) 0.67204(18) 0.0532(10) Uani 1 d . . .
H7A1 H 0.6476 0.4102 0.6297 0.080 Uiso 1 calc R . .
H7A2 H 0.6812 0.4562 0.6860 0.080 Uiso 1 calc R . .
H7A3 H 0.6714 0.3876 0.7006 0.080 Uiso 1 calc R . .
C8A C 0.7580(2) 0.49444(15) 0.61374(16) 0.0493(10) Uani 1 d . . .
H8A1 H 0.7124 0.5003 0.6016 0.074 Uiso 1 calc R . .
H8A2 H 0.7676 0.4959 0.5764 0.074 Uiso 1 calc R . .
H8A3 H 0.7815 0.5263 0.6428 0.074 Uiso 1 calc R . .
C9A C 0.88916(17) 0.43367(18) 0.64365(18) 0.0501(9) Uani 1 d . . .
H9A1 H 0.9273 0.4087 0.6618 0.075 Uiso 1 calc R . .
H9A2 H 0.8986 0.4743 0.6611 0.075 Uiso 1 calc R . .
H9A3 H 0.8755 0.4354 0.5981 0.075 Uiso 1 calc R . .
C10A C 0.89794(19) 0.31584(18) 0.72229(17) 0.0581(11) Uani 1 d . . .
H10A H 0.9126 0.3025 0.6902 0.087 Uiso 1 calc R . .
H10B H 0.8879 0.2807 0.7420 0.087 Uiso 1 calc R . .
H10C H 0.9314 0.3394 0.7541 0.087 Uiso 1 calc R . .
C11A C 0.49632(14) 0.28999(14) 0.44199(15) 0.0332(7) Uani 1 d . . .
C12A C 0.54288(14) 0.26121(13) 0.49515(17) 0.0347(7) Uani 1 d . . .
C13A C 0.54926(14) 0.29452(13) 0.54859(15) 0.0304(7) Uani 1 d . . .
C14A C 0.50919(13) 0.34510(13) 0.52943(14) 0.0278(6) Uani 1 d . . .
C15A C 0.47635(13) 0.34228(13) 0.46329(15) 0.0299(7) Uani 1 d . . .
C16A C 0.47216(17) 0.26696(18) 0.37625(18) 0.0505(10) Uani 1 d . . .
H16A H 0.4414 0.2955 0.3483 0.076 Uiso 1 calc R . .
H16B H 0.4516 0.2279 0.3739 0.076 Uiso 1 calc R . .
H16C H 0.5077 0.2623 0.3635 0.076 Uiso 1 calc R . .
C17A C 0.57401(18) 0.20106(15) 0.4968(2) 0.0542(11) Uani 1 d . . .
H17A H 0.6200 0.2049 0.5199 0.081 Uiso 1 calc R . .
H17B H 0.5647 0.1878 0.4539 0.081 Uiso 1 calc R . .
H17C H 0.5574 0.1715 0.5176 0.081 Uiso 1 calc R . .
C18A C 0.59012(16) 0.27678(17) 0.61488(17) 0.0450(9) Uani 1 d . . .
H18A H 0.6350 0.2812 0.6222 0.068 Uiso 1 calc R . .
H18B H 0.5816 0.2348 0.6217 0.068 Uiso 1 calc R . .
H18C H 0.5805 0.3027 0.6439 0.068 Uiso 1 calc R . .
C19A C 0.49686(16) 0.39026(14) 0.57113(16) 0.0378(8) Uani 1 d . . .
H19A H 0.4589 0.3786 0.5777 0.057 Uiso 1 calc R . .
H19B H 0.4903 0.4300 0.5514 0.057 Uiso 1 calc R . .
H19C H 0.5334 0.3917 0.6115 0.057 Uiso 1 calc R . .
C20A C 0.42506(14) 0.38503(16) 0.42508(17) 0.0410(8) Uani 1 d . . .
H20A H 0.4174 0.3809 0.3808 0.062 Uiso 1 calc R . .
H20B H 0.4383 0.4263 0.4388 0.062 Uiso 1 calc R . .
H20C H 0.3860 0.3759 0.4307 0.062 Uiso 1 calc R . .
C21A C 0.59504(18) 0.34922(14) 0.23794(13) 0.0380(8) Uani 1 d . . .
C22A C 0.63478(15) 0.39933(13) 0.26259(13) 0.0306(7) Uani 1 d . . .
C23A C 0.60498(14) 0.43621(12) 0.29219(12) 0.0258(6) Uani 1 d . . .
C24A C 0.54663(14) 0.40929(14) 0.28474(13) 0.0333(7) Uani 1 d . . .
C25A C 0.54126(16) 0.35560(15) 0.25173(14) 0.0398(8) Uani 1 d . . .
C26A C 0.6046(2) 0.30071(16) 0.19717(16) 0.0607(12) Uani 1 d . . .
H26A H 0.5852 0.2632 0.2029 0.091 Uiso 1 calc R . .
H26B H 0.6502 0.2944 0.2090 0.091 Uiso 1 calc R . .
H26C H 0.5847 0.3130 0.1532 0.091 Uiso 1 calc R . .
C27A C 0.69576(17) 0.41302(15) 0.25635(16) 0.0417(8) Uani 1 d . . .
H27A H 0.6948 0.4544 0.2416 0.063 Uiso 1 calc R . .
H27B H 0.7012 0.3853 0.2262 0.063 Uiso 1 calc R . .
H27C H 0.7313 0.4083 0.2971 0.063 Uiso 1 calc R . .
C28A C 0.62928(17) 0.49660(13) 0.31981(15) 0.0365(7) Uani 1 d . . .
H28A H 0.6672 0.4915 0.3587 0.055 Uiso 1 calc R . .
H28B H 0.5964 0.5176 0.3288 0.055 Uiso 1 calc R . .
H28C H 0.6402 0.5202 0.2900 0.055 Uiso 1 calc R . .
C29A C 0.49861(15) 0.43435(17) 0.30714(17) 0.0459(9) Uani 1 d . . .
H29A H 0.4558 0.4230 0.2778 0.069 Uiso 1 calc R . .
H29B H 0.5022 0.4783 0.3095 0.069 Uiso 1 calc R . .
H29C H 0.5066 0.4181 0.3487 0.069 Uiso 1 calc R . .
C30A C 0.4845(2) 0.31429(19) 0.22906(17) 0.0628(12) Uani 1 d . . .
H30A H 0.4603 0.3203 0.1841 0.094 Uiso 1 calc R . .
H30B H 0.4574 0.3233 0.2515 0.094 Uiso 1 calc R . .
H30C H 0.4989 0.2725 0.2369 0.094 Uiso 1 calc R . .
C31A C 0.89783(14) 0.31875(15) 0.50351(15) 0.0345(7) Uani 1 d . . .
C32A C 0.85439(14) 0.28039(13) 0.45857(15) 0.0316(7) Uani 1 d . . .
C33A C 0.83890(15) 0.30614(15) 0.39876(15) 0.0354(7) Uani 1 d . . .
C34A C 0.87203(16) 0.36073(15) 0.40685(16) 0.0390(8) Uani 1 d . . .
C35A C 0.90802(15) 0.36930(15) 0.47139(18) 0.0397(8) Uani 1 d . . .
C36A C 0.92911(16) 0.30568(19) 0.57208(16) 0.0492(9) Uani 1 d . . .
H36A H 0.8974 0.3072 0.5903 0.074 Uiso 1 calc R . .
H36B H 0.9621 0.3357 0.5925 0.074 Uiso 1 calc R . .
H36C H 0.9483 0.2656 0.5784 0.074 Uiso 1 calc R . .
C37A C 0.83476(18) 0.21955(15) 0.47313(19) 0.0481(9) Uani 1 d . . .
H37A H 0.8722 0.1937 0.4911 0.072 Uiso 1 calc R . .
H37B H 0.8042 0.2013 0.4345 0.072 Uiso 1 calc R . .
H37C H 0.8151 0.2241 0.5032 0.072 Uiso 1 calc R . .
C38A C 0.79748(18) 0.27815(18) 0.33762(16) 0.0516(10) Uani 1 d . . .
H38A H 0.8212 0.2746 0.3110 0.077 Uiso 1 calc R . .
H38B H 0.7600 0.3034 0.3167 0.077 Uiso 1 calc R . .
H38C H 0.7841 0.2382 0.3451 0.077 Uiso 1 calc R . .
C39A C 0.8757(2) 0.39886(19) 0.3550(2) 0.0617(12) Uani 1 d . . .
H39A H 0.9162 0.3915 0.3515 0.093 Uiso 1 calc R . .
H39B H 0.8727 0.4414 0.3644 0.093 Uiso 1 calc R . .
H39C H 0.8406 0.3885 0.3154 0.093 Uiso 1 calc R . .
C40A C 0.95490(17) 0.41882(18) 0.4998(2) 0.0623(12) Uani 1 d . . .
H40A H 0.9945 0.4096 0.4952 0.093 Uiso 1 calc R . .
H40B H 0.9633 0.4226 0.5443 0.093 Uiso 1 calc R . .
H40C H 0.9375 0.4567 0.4783 0.093 Uiso 1 calc R . .
C1EA C 0.75880(14) 0.24795(12) 0.59706(13) 0.0311(7) Uani 1 d DU . .
H1E3 H 0.7270 0.2353 0.5557 0.037 Uiso 0.209(8) calc PR A 2
H1E4 H 0.8003 0.2396 0.5951 0.037 Uiso 0.209(8) calc PR A 2
H1E1 H 0.7283 0.2377 0.6158 0.037 Uiso 0.791(8) calc PR A 1
H1E2 H 0.7397 0.2327 0.5535 0.037 Uiso 0.791(8) calc PR A 1
C2EA C 0.81367(19) 0.20870(18) 0.62902(19) 0.0420(13) Uani 0.791(8) d PDU A 1
H2E1 H 0.8289 0.2144 0.6744 0.063 Uiso 0.791(8) calc PR A 1
H2E2 H 0.8477 0.2188 0.6154 0.063 Uiso 0.791(8) calc PR A 1
H2E3 H 0.8011 0.1667 0.6186 0.063 Uiso 0.791(8) calc PR A 1
C3EA C 0.57533(12) 0.44754(12) 0.48950(14) 0.0261(6) Uani 1 d D . .
H3E1 H 0.5318 0.4588 0.4605 0.031 Uiso 1 calc R . .
H3E2 H 0.5809 0.4586 0.5325 0.031 Uiso 1 calc R . .
C4EA C 0.62253(14) 0.48030(14) 0.47227(15) 0.0358(7) Uani 1 d D . .
H4E1 H 0.6642 0.4611 0.4925 0.054 Uiso 1 calc R . .
H4E2 H 0.6253 0.5221 0.4862 0.054 Uiso 1 calc R . .
H4E3 H 0.6092 0.4792 0.4267 0.054 Uiso 1 calc R . .
C5EA C 0.63109(16) 0.25302(13) 0.33648(13) 0.0353(7) Uani 1 d D . .
H5E1 H 0.5867 0.2391 0.3147 0.042 Uiso 1 calc R . .
H5E2 H 0.6539 0.2441 0.3093 0.042 Uiso 1 calc R . .
C6EA C 0.6617(2) 0.22037(16) 0.39643(16) 0.0534(10) Uani 1 d D . .
H6E1 H 0.7046 0.2361 0.4193 0.080 Uiso 1 calc R . .
H6E2 H 0.6639 0.1775 0.3880 0.080 Uiso 1 calc R . .
H6E3 H 0.6367 0.2260 0.4217 0.080 Uiso 1 calc R . .
C7EA C 0.80307(13) 0.46469(11) 0.46139(12) 0.0212(6) Uani 1 d D . .
H7E1 H 0.7674 0.4790 0.4714 0.025 Uiso 1 calc R . .
H7E2 H 0.8424 0.4742 0.4983 0.025 Uiso 1 calc R . .
C8EA C 0.80354(17) 0.50325(14) 0.40970(15) 0.0411(8) Uani 1 d D . .
H8E1 H 0.8471 0.5070 0.4125 0.062 Uiso 1 calc R . .
H8E2 H 0.7871 0.5432 0.4130 0.062 Uiso 1 calc R . .
H8E3 H 0.7767 0.4851 0.3695 0.062 Uiso 1 calc R . .
C2E' C 0.7547(10) 0.1985(6) 0.6371(8) 0.052(5) Uani 0.209(8) d PDU A 2
H2E4 H 0.7609 0.1601 0.6198 0.078 Uiso 0.209(8) calc PR A 2
H2E5 H 0.7128 0.1990 0.6389 0.078 Uiso 0.209(8) calc PR A 2
H2E6 H 0.7876 0.2036 0.6794 0.078 Uiso 0.209(8) calc PR A 2
Ti1B Ti 0.77168(2) 0.27357(2) 0.02060(2) 0.01696(10) Uani 1 d . . .
Ti2B Ti 0.60888(2) 0.26182(2) -0.08986(2) 0.01874(11) Uani 1 d . B .
Ti3B Ti 0.59545(2) 0.42316(2) -0.08525(2) 0.01920(11) Uani 1 d . . .
Ti4B Ti 0.76397(2) 0.43467(2) 0.00344(2) 0.02070(11) Uani 1 d . . .
O1B O 0.69140(8) 0.25453(8) -0.03453(9) 0.0242(4) Uani 1 d . . .
O2B O 0.58936(8) 0.34159(8) -0.09550(8) 0.0219(4) Uani 1 d . . .
O3B O 0.67850(9) 0.44386(8) -0.04102(9) 0.0237(4) Uani 1 d . . .
O4B O 0.78191(9) 0.35518(8) 0.02174(9) 0.0234(4) Uani 1 d . . .
C1B C 0.83637(13) 0.18329(12) 0.05304(13) 0.0242(6) Uani 1 d . . .
C2B C 0.87912(13) 0.23252(13) 0.06978(13) 0.0249(6) Uani 1 d . . .
C3B C 0.87392(13) 0.26241(12) 0.01494(13) 0.0249(6) Uani 1 d . . .
C4B C 0.82724(13) 0.23238(12) -0.03643(12) 0.0232(6) Uani 1 d . . .
C5B C 0.80495(13) 0.18270(12) -0.01289(13) 0.0235(6) Uani 1 d . . .
C6B C 0.83076(16) 0.13591(14) 0.09661(15) 0.0359(7) Uani 1 d . . .
H6B1 H 0.7862 0.1240 0.0831 0.054 Uiso 1 calc R . .
H6B2 H 0.8463 0.1520 0.1393 0.054 Uiso 1 calc R . .
H6B3 H 0.8562 0.1008 0.0958 0.054 Uiso 1 calc R . .
C7B C 0.92862(14) 0.24583(15) 0.13431(14) 0.0375(7) Uani 1 d . . .
H7B1 H 0.9708 0.2362 0.1358 0.056 Uiso 1 calc R . .
H7B2 H 0.9204 0.2214 0.1652 0.056 Uiso 1 calc R . .
H7B3 H 0.9269 0.2885 0.1438 0.056 Uiso 1 calc R . .
C8B C 0.91300(14) 0.31510(14) 0.01072(16) 0.0348(7) Uani 1 d . . .
H8B1 H 0.8906 0.3525 0.0109 0.052 Uiso 1 calc R . .
H8B2 H 0.9198 0.3124 -0.0281 0.052 Uiso 1 calc R . .
H8B3 H 0.9541 0.3147 0.0466 0.052 Uiso 1 calc R . .
C9B C 0.80886(15) 0.24582(15) -0.10453(14) 0.0351(7) Uani 1 d . . .
H9B1 H 0.8254 0.2143 -0.1233 0.053 Uiso 1 calc R . .
H9B2 H 0.8266 0.2847 -0.1089 0.053 Uiso 1 calc R . .
H9B3 H 0.7625 0.2472 -0.1259 0.053 Uiso 1 calc R . .
C10B C 0.75898(15) 0.13670(13) -0.05206(15) 0.0339(7) Uani 1 d . . .
H10D H 0.7594 0.1020 -0.0261 0.051 Uiso 1 calc R . .
H10E H 0.7711 0.1239 -0.0860 0.051 Uiso 1 calc R . .
H10F H 0.7162 0.1541 -0.0699 0.051 Uiso 1 calc R . .
C11B C 0.55385(14) 0.22159(14) -0.03204(14) 0.0320(7) Uani 1 d . . .
C12B C 0.58393(13) 0.17173(13) -0.04621(14) 0.0285(6) Uani 1 d . . .
C13B C 0.55669(14) 0.16306(13) -0.11139(14) 0.0302(7) Uani 1 d . . .
C14B C 0.50886(14) 0.20724(14) -0.13763(14) 0.0337(7) Uani 1 d . . .
C15B C 0.50631(14) 0.24267(14) -0.08899(16) 0.0350(7) Uani 1 d . . .
C16B C 0.56557(19) 0.24224(19) 0.03279(18) 0.0557(11) Uani 1 d . . .
H16D H 0.5503 0.2117 0.0537 0.084 Uiso 1 calc R . .
H16E H 0.5429 0.2800 0.0306 0.084 Uiso 1 calc R . .
H16F H 0.6112 0.2485 0.0565 0.084 Uiso 1 calc R . .
C17B C 0.63240(16) 0.13284(15) 0.00130(16) 0.0416(8) Uani 1 d . . .
H17D H 0.6389 0.0964 -0.0190 0.062 Uiso 1 calc R . .
H17E H 0.6176 0.1217 0.0339 0.062 Uiso 1 calc R . .
H17F H 0.6725 0.1549 0.0203 0.062 Uiso 1 calc R . .
C18B C 0.56960(19) 0.11060(16) -0.14517(18) 0.0498(9) Uani 1 d . . .
H18D H 0.6155 0.1057 -0.1318 0.075 Uiso 1 calc R . .
H18E H 0.5500 0.1179 -0.1904 0.075 Uiso 1 calc R . .
H18F H 0.5517 0.0740 -0.1353 0.075 Uiso 1 calc R . .
C19B C 0.46401(18) 0.21058(19) -0.20558(18) 0.0614(12) Uani 1 d . . .
H19D H 0.4303 0.2396 -0.2106 0.092 Uiso 1 calc R . .
H19E H 0.4452 0.1709 -0.2197 0.092 Uiso 1 calc R . .
H19F H 0.4873 0.2234 -0.2306 0.092 Uiso 1 calc R . .
C20B C 0.46066(16) 0.29283(16) -0.0944(2) 0.0539(10) Uani 1 d . . .
H20D H 0.4827 0.3315 -0.0891 0.081 Uiso 1 calc R . .
H20E H 0.4441 0.2883 -0.0618 0.081 Uiso 1 calc R . .
H20F H 0.4254 0.2914 -0.1357 0.081 Uiso 1 calc R . .
C21B C 0.56479(14) 0.45192(14) -0.19060(13) 0.0298(7) Uani 1 d . . .
C22B C 0.50829(14) 0.43280(13) -0.18633(12) 0.0265(6) Uani 1 d . . .
C23B C 0.49461(13) 0.47318(13) -0.14662(12) 0.0256(6) Uani 1 d . . .
C24B C 0.54218(14) 0.51791(13) -0.12706(13) 0.0265(6) Uani 1 d . . .
C25B C 0.58567(14) 0.50520(13) -0.15459(14) 0.0307(7) Uani 1 d . . .
C26B C 0.59191(18) 0.42384(17) -0.23328(15) 0.0467(9) Uani 1 d . . .
H26D H 0.6054 0.3826 -0.2196 0.070 Uiso 1 calc R . .
H26E H 0.6285 0.4473 -0.2319 0.070 Uiso 1 calc R . .
H26F H 0.5595 0.4233 -0.2762 0.070 Uiso 1 calc R . .
C27B C 0.46939(16) 0.38009(15) -0.22096(15) 0.0398(8) Uani 1 d . . .
H27D H 0.4291 0.3795 -0.2158 0.060 Uiso 1 calc R . .
H27E H 0.4927 0.3428 -0.2042 0.060 Uiso 1 calc R . .
H27F H 0.4609 0.3835 -0.2655 0.060 Uiso 1 calc R . .
C28B C 0.43619(14) 0.47327(15) -0.13300(14) 0.0354(7) Uani 1 d . . .
H28D H 0.4043 0.5000 -0.1626 0.053 Uiso 1 calc R . .
H28E H 0.4470 0.4875 -0.0902 0.053 Uiso 1 calc R . .
H28F H 0.4191 0.4324 -0.1374 0.053 Uiso 1 calc R . .
C29B C 0.54294(17) 0.57244(14) -0.08894(15) 0.0390(8) Uani 1 d . . .
H29D H 0.5855 0.5901 -0.0722 0.059 Uiso 1 calc R . .
H29E H 0.5315 0.5609 -0.0542 0.059 Uiso 1 calc R . .
H29F H 0.5123 0.6019 -0.1154 0.059 Uiso 1 calc R . .
C30B C 0.64168(16) 0.54271(16) -0.14902(17) 0.0449(9) Uani 1 d . . .
H30D H 0.6272 0.5780 -0.1762 0.067 Uiso 1 calc R . .
H30E H 0.6704 0.5189 -0.1617 0.067 Uiso 1 calc R . .
H30F H 0.6641 0.5557 -0.1055 0.067 Uiso 1 calc R . .
C31B C 0.76207(16) 0.51964(13) 0.06635(14) 0.0350(7) Uani 1 d . . .
C32B C 0.79927(17) 0.53744(14) 0.03418(15) 0.0391(8) Uani 1 d . . .
C33B C 0.85413(16) 0.50098(15) 0.05396(15) 0.0370(8) Uani 1 d . . .
C34B C 0.85113(15) 0.46021(13) 0.09932(14) 0.0320(7) Uani 1 d . . .
C35B C 0.79369(15) 0.47141(13) 0.10621(14) 0.0314(7) Uani 1 d . . .
C36B C 0.70105(19) 0.54823(16) 0.06124(19) 0.0546(10) Uani 1 d . . .
H36D H 0.7086 0.5906 0.0734 0.082 Uiso 1 calc R . .
H36E H 0.6851 0.5274 0.0891 0.082 Uiso 1 calc R . .
H36F H 0.6697 0.5453 0.0180 0.082 Uiso 1 calc R . .
C37B C 0.7858(2) 0.58995(16) -0.01044(18) 0.0598(12) Uani 1 d . . .
H37D H 0.7411 0.6016 -0.0244 0.090 Uiso 1 calc R . .
H37E H 0.7946 0.5783 -0.0467 0.090 Uiso 1 calc R . .
H37F H 0.8129 0.6239 0.0109 0.090 Uiso 1 calc R . .
C38B C 0.90959(18) 0.5101(2) 0.03627(18) 0.0603(12) Uani 1 d . . .
H38D H 0.9388 0.5395 0.0646 0.090 Uiso 1 calc R . .
H38E H 0.8944 0.5249 -0.0068 0.090 Uiso 1 calc R . .
H38F H 0.9317 0.4718 0.0395 0.090 Uiso 1 calc R . .
C39B C 0.90044(16) 0.41533(16) 0.13641(16) 0.0427(8) Uani 1 d . . .
H39D H 0.9359 0.4164 0.1231 0.064 Uiso 1 calc R . .
H39E H 0.8817 0.3750 0.1293 0.064 Uiso 1 calc R . .
H39F H 0.9160 0.4252 0.1810 0.064 Uiso 1 calc R . .
C40B C 0.77408(18) 0.44032(16) 0.15296(15) 0.0438(8) Uani 1 d . . .
H40D H 0.7376 0.4612 0.1553 0.066 Uiso 1 calc R . .
H40E H 0.8095 0.4408 0.1942 0.066 Uiso 1 calc R . .
H40F H 0.7624 0.3986 0.1399 0.066 Uiso 1 calc R . .
C1EB C 0.75454(13) 0.26227(13) 0.10371(12) 0.0269(6) Uani 1 d D . .
H1E3 H 0.7178 0.2884 0.0980 0.032 Uiso 1 calc R . .
H1E4 H 0.7392 0.2205 0.1020 0.032 Uiso 1 calc R . .
C2EB C 0.79971(16) 0.27157(17) 0.16929(13) 0.0452(8) Uani 1 d D . .
H2E7 H 0.8282 0.2369 0.1833 0.068 Uiso 1 calc R . .
H2E8 H 0.7762 0.2759 0.1960 0.068 Uiso 1 calc R . .
H2E9 H 0.8246 0.3080 0.1720 0.068 Uiso 1 calc R . .
C3EB C 0.62246(16) 0.25410(16) -0.17450(15) 0.0447(9) Uani 1 d DU . .
H3E3 H 0.6450 0.2916 -0.1758 0.054 Uiso 0.429(8) calc PR B 2
H3E4 H 0.6546 0.2218 -0.1654 0.054 Uiso 0.429(8) calc PR B 2
H3E3 H 0.5852 0.2757 -0.2048 0.054 Uiso 0.571(8) calc PR B 1
H3E4 H 0.6589 0.2812 -0.1671 0.054 Uiso 0.571(8) calc PR B 1
C4EB C 0.6325(3) 0.2065(2) -0.2129(3) 0.0409(18) Uani 0.571(8) d PDU B 1
H4E4 H 0.5932 0.1835 -0.2331 0.061 Uiso 0.571(8) calc PR B 1
H4E5 H 0.6664 0.1797 -0.1863 0.061 Uiso 0.571(8) calc PR B 1
H4E6 H 0.6446 0.2244 -0.2449 0.061 Uiso 0.571(8) calc PR B 1
C5EB C 0.56295(13) 0.43105(13) -0.01150(12) 0.0259(6) Uani 1 d D . .
H5E3 H 0.5596 0.4740 -0.0021 0.031 Uiso 1 calc R . .
H5E4 H 0.5204 0.4127 -0.0246 0.031 Uiso 1 calc R . .
C6EB C 0.60857(15) 0.40000(14) 0.04550(13) 0.0347(7) Uani 1 d D . .
H6E4 H 0.6173 0.3596 0.0343 0.052 Uiso 1 calc R . .
H6E5 H 0.5901 0.3971 0.0767 0.052 Uiso 1 calc R . .
H6E6 H 0.6482 0.4230 0.0629 0.052 Uiso 1 calc R . .
C7EB C 0.79361(14) 0.44301(13) -0.07212(13) 0.0317(7) Uani 1 d D . .
H7E3 H 0.7884 0.4852 -0.0869 0.038 Uiso 1 calc R . .
H7E4 H 0.8391 0.4323 -0.0575 0.038 Uiso 1 calc R . .
C8EB C 0.75540(17) 0.40291(16) -0.12432(15) 0.0473(9) Uani 1 d D . .
H8E4 H 0.7589 0.3615 -0.1091 0.071 Uiso 1 calc R . .
H8E5 H 0.7712 0.4052 -0.1576 0.071 Uiso 1 calc R . .
H8E6 H 0.7108 0.4155 -0.1408 0.071 Uiso 1 calc R . .
C4E' C 0.5809(4) 0.2439(4) -0.2397(2) 0.050(3) Uani 0.429(8) d PDU B 2
H4E7 H 0.6060 0.2442 -0.2652 0.076 Uiso 0.429(8) calc PR B 2
H4E8 H 0.5489 0.2758 -0.2540 0.076 Uiso 0.429(8) calc PR B 2
H4E9 H 0.5598 0.2049 -0.2439 0.076 Uiso 0.429(8) calc PR B 2
C1HA C 0.9193(6) 0.4261(6) 0.8555(8) 0.100(5) Uani 0.508(11) d PDU C 1
H1H1 H 0.9191 0.4266 0.8975 0.150 Uiso 0.508(11) calc PR C 1
H1H2 H 0.9588 0.4079 0.8575 0.150 Uiso 0.508(11) calc PR C 1
H1H3 H 0.8830 0.4027 0.8273 0.150 Uiso 0.508(11) calc PR C 1
C2HA C 0.9145(7) 0.4885(8) 0.8318(15) 0.173(8) Uani 0.508(11) d PDU C 1
H2H1 H 0.9479 0.5122 0.8645 0.208 Uiso 0.508(11) calc PR C 1
H2H2 H 0.9260 0.4873 0.7951 0.208 Uiso 0.508(11) calc PR C 1
C3HA C 0.8562(7) 0.5223(6) 0.8134(8) 0.130(5) Uani 0.508(11) d PDU C 1
H3H1 H 0.8443 0.5239 0.8497 0.156 Uiso 0.508(11) calc PR C 1
H3H2 H 0.8226 0.4994 0.7800 0.156 Uiso 0.508(11) calc PR C 1
C4HA C 0.8557(8) 0.5836(7) 0.7909(10) 0.152(6) Uani 0.508(11) d PDU C 1
H4H1 H 0.8938 0.6042 0.8212 0.183 Uiso 0.508(11) calc PR C 1
H4H2 H 0.8610 0.5811 0.7509 0.183 Uiso 0.508(11) calc PR C 1
C5HA C 0.8021(9) 0.6216(7) 0.7808(12) 0.203(9) Uani 0.508(11) d PDU C 1
H5H1 H 0.8090 0.6591 0.7615 0.244 Uiso 0.508(11) calc PR C 1
H5H2 H 0.8039 0.6327 0.8226 0.244 Uiso 0.508(11) calc PR C 1
C6HA C 0.7382(8) 0.6027(12) 0.7442(10) 0.131(7) Uani 0.508(11) d PDU C 1
H6H1 H 0.7341 0.5597 0.7508 0.197 Uiso 0.508(11) calc PR C 1
H6H2 H 0.7281 0.6101 0.6997 0.197 Uiso 0.508(11) calc PR C 1
H6H3 H 0.7088 0.6254 0.7569 0.197 Uiso 0.508(11) calc PR C 1
C1HB C 0.8970(10) 0.4566(8) 0.8252(9) 0.147(8) Uani 0.492(11) d PDU C 2
H1H4 H 0.9330 0.4307 0.8491 0.220 Uiso 0.492(11) calc PR C 2
H1H5 H 0.8786 0.4438 0.7813 0.220 Uiso 0.492(11) calc PR C 2
H1H6 H 0.8647 0.4538 0.8427 0.220 Uiso 0.492(11) calc PR C 2
C2HB C 0.9189(7) 0.5195(8) 0.8290(13) 0.149(6) Uani 0.492(11) d PDU C 2
H2H3 H 0.9606 0.5226 0.8647 0.179 Uiso 0.492(11) calc PR C 2
H2H4 H 0.9257 0.5284 0.7905 0.179 Uiso 0.492(11) calc PR C 2
C3HB C 0.8773(6) 0.5660(8) 0.8363(7) 0.139(5) Uani 0.492(11) d PDU C 2
H3H3 H 0.8965 0.6058 0.8365 0.167 Uiso 0.492(11) calc PR C 2
H3H4 H 0.8746 0.5606 0.8774 0.167 Uiso 0.492(11) calc PR C 2
C4HB C 0.8121(6) 0.5651(6) 0.7864(5) 0.110(4) Uani 0.492(11) d PDU C 2
H4H3 H 0.8154 0.5715 0.7457 0.133 Uiso 0.492(11) calc PR C 2
H4H4 H 0.7943 0.5245 0.7853 0.133 Uiso 0.492(11) calc PR C 2
C5HB C 0.7677(6) 0.6080(7) 0.7912(7) 0.109(4) Uani 0.492(11) d PDU C 2
H5H3 H 0.7882 0.6480 0.7997 0.130 Uiso 0.492(11) calc PR C 2
H5H4 H 0.7580 0.5972 0.8277 0.130 Uiso 0.492(11) calc PR C 2
C6HB C 0.7078(7) 0.6127(9) 0.7360(9) 0.103(5) Uani 0.492(11) d PDU C 2
H6H4 H 0.7166 0.6236 0.6995 0.155 Uiso 0.492(11) calc PR C 2
H6H5 H 0.6812 0.6437 0.7431 0.155 Uiso 0.492(11) calc PR C 2
H6H6 H 0.6857 0.5740 0.7285 0.155 Uiso 0.492(11) calc PR C 2
C1HC C 0.9344(10) 0.5684(10) 0.2245(9) 0.138(7) Uani 0.598(10) d PDU D 1
H1H7 H 0.8923 0.5664 0.1903 0.207 Uiso 0.598(10) calc PR D 1
H1H8 H 0.9637 0.5420 0.2152 0.207 Uiso 0.598(10) calc PR D 1
H1H9 H 0.9501 0.6098 0.2292 0.207 Uiso 0.598(10) calc PR D 1
C2HC C 0.9303(6) 0.5488(7) 0.2832(8) 0.131(6) Uani 0.598(10) d PDU D 1
H2H5 H 0.9737 0.5455 0.3164 0.157 Uiso 0.598(10) calc PR D 1
H2H6 H 0.9105 0.5085 0.2770 0.157 Uiso 0.598(10) calc PR D 1
C3HC C 0.8921(4) 0.5917(5) 0.3041(5) 0.111(4) Uani 0.598(10) d PDU D 1
H3H5 H 0.8987 0.5824 0.3478 0.133 Uiso 0.598(10) calc PR D 1
H3H6 H 0.9072 0.6332 0.3031 0.133 Uiso 0.598(10) calc PR D 1
C4HC C 0.8232(4) 0.5878(5) 0.2632(6) 0.091(3) Uani 0.598(10) d PDU D 1
H4H5 H 0.8173 0.5961 0.2195 0.110 Uiso 0.598(10) calc PR D 1
H4H6 H 0.8086 0.5462 0.2647 0.110 Uiso 0.598(10) calc PR D 1
C5HC C 0.7829(5) 0.6294(9) 0.2803(10) 0.107(5) Uani 0.598(10) d PDU D 1
H5H5 H 0.7903 0.6222 0.3246 0.128 Uiso 0.598(10) calc PR D 1
H5H6 H 0.7965 0.6710 0.2772 0.128 Uiso 0.598(10) calc PR D 1
C6HC C 0.7152(5) 0.6244(9) 0.2422(9) 0.074(3) Uani 0.598(10) d PDU D 1
H6H7 H 0.7072 0.6309 0.1982 0.111 Uiso 0.598(10) calc PR D 1
H6H8 H 0.6922 0.6546 0.2557 0.111 Uiso 0.598(10) calc PR D 1
H6H9 H 0.7004 0.5841 0.2473 0.111 Uiso 0.598(10) calc PR D 1
C1HD C 0.9427(10) 0.5780(11) 0.2047(10) 0.073(4) Uani 0.402(10) d PDU D 2
H1HX H 0.9076 0.5684 0.1648 0.109 Uiso 0.402(10) calc PR D 2
H1HY H 0.9780 0.5503 0.2116 0.109 Uiso 0.402(10) calc PR D 2
H1HZ H 0.9568 0.6194 0.2035 0.109 Uiso 0.402(10) calc PR D 2
C2HD C 0.9211(9) 0.5718(12) 0.2560(9) 0.117(7) Uani 0.402(10) d PDU D 2
H2H7 H 0.9163 0.5285 0.2629 0.140 Uiso 0.402(10) calc PR D 2
H2H8 H 0.9545 0.5880 0.2948 0.140 Uiso 0.402(10) calc PR D 2
C3HD C 0.8613(6) 0.6022(6) 0.2454(6) 0.073(4) Uani 0.402(10) d PDU D 2
H3H7 H 0.8268 0.5818 0.2105 0.087 Uiso 0.402(10) calc PR D 2
H3H8 H 0.8639 0.6439 0.2320 0.087 Uiso 0.402(10) calc PR D 2
C4HD C 0.8439(7) 0.6041(9) 0.2997(6) 0.096(5) Uani 0.402(10) d PDU D 2
H4H7 H 0.8797 0.6215 0.3356 0.115 Uiso 0.402(10) calc PR D 2
H4H8 H 0.8378 0.5624 0.3110 0.115 Uiso 0.402(10) calc PR D 2
C5HD C 0.7858(8) 0.6390(11) 0.2898(10) 0.075(5) Uani 0.402(10) d PDU D 2
H5H7 H 0.7815 0.6423 0.3303 0.090 Uiso 0.402(10) calc PR D 2
H5H8 H 0.7912 0.6802 0.2766 0.090 Uiso 0.402(10) calc PR D 2
C6HD C 0.7270(8) 0.6136(17) 0.2432(18) 0.114(10) Uani 0.402(10) d PDU D 2
H6HX H 0.7256 0.6204 0.2012 0.171 Uiso 0.402(10) calc PR D 2
H6HY H 0.6905 0.6331 0.2469 0.171 Uiso 0.402(10) calc PR D 2
H6HZ H 0.7257 0.5704 0.2505 0.171 Uiso 0.402(10) calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1A Ti1A O4A 107.96(9) . . ?
O1A Ti1A C1EA 95.92(10) . . ?
O4A Ti1A C1EA 100.82(10) . . ?
O1A Ti1A C3A 102.19(10) . . ?
O4A Ti1A C3A 103.12(10) . . ?
C1EA Ti1A C3A 143.64(10) . . ?
O1A Ti1A C2A 87.97(10) . . ?
O4A Ti1A C2A 137.60(10) . . ?
C1EA Ti1A C2A 116.72(11) . . ?
C3A Ti1A C2A 34.48(10) . . ?
O1A Ti1A C4A 136.62(10) . . ?
O4A Ti1A C4A 88.01(10) . . ?
C1EA Ti1A C4A 121.02(11) . . ?
C3A Ti1A C4A 34.45(10) . . ?
C2A Ti1A C4A 56.68(11) . . ?
O1A Ti1A C1A 109.14(11) . . ?
O4A Ti1A C1A 140.79(11) . . ?
C1EA Ti1A C1A 87.63(11) . . ?
C3A Ti1A C1A 56.75(10) . . ?
C2A Ti1A C1A 34.03(11) . . ?
C4A Ti1A C1A 55.90(11) . . ?
O1A Ti1A C5A 141.94(10) . . ?
O4A Ti1A C5A 107.61(10) . . ?
C1EA Ti1A C5A 90.38(11) . . ?
C3A Ti1A C5A 56.42(10) . . ?
C2A Ti1A C5A 56.18(11) . . ?
C4A Ti1A C5A 33.31(10) . . ?
C1A Ti1A C5A 33.50(11) . . ?
O1A Ti2A O2A 108.78(9) . . ?
O1A Ti2A C3EA 97.76(10) . . ?
O2A Ti2A C3EA 100.00(10) . . ?
O1A Ti2A C12A 101.84(10) . . ?
O2A Ti2A C12A 106.08(10) . . ?
C3EA Ti2A C12A 139.95(10) . . ?
O1A Ti2A C11A 136.67(10) . . ?
O2A Ti2A C11A 88.97(10) . . ?
C3EA Ti2A C11A 118.24(11) . . ?
C12A Ti2A C11A 34.88(11) . . ?
O1A Ti2A C13A 88.31(10) . . ?
O2A Ti2A C13A 140.29(10) . . ?
C3EA Ti2A C13A 113.22(10) . . ?
C12A Ti2A C13A 34.26(11) . . ?
C11A Ti2A C13A 56.81(11) . . ?
O1A Ti2A C15A 142.22(10) . . ?
O2A Ti2A C15A 107.31(10) . . ?
C3EA Ti2A C15A 86.61(10) . . ?
C12A Ti2A C15A 57.01(10) . . ?
C11A Ti2A C15A 33.92(10) . . ?
C13A Ti2A C15A 56.17(10) . . ?
O1A Ti2A C14A 109.07(9) . . ?
O2A Ti2A C14A 140.98(10) . . ?
C3EA Ti2A C14A 83.97(10) . . ?
C12A Ti2A C14A 56.71(10) . . ?
C11A Ti2A C14A 56.42(10) . . ?
C13A Ti2A C14A 33.63(10) . . ?
C15A Ti2A C14A 33.77(10) . . ?
O2A Ti3A O3A 108.92(9) . . ?
O2A Ti3A C5EA 99.38(11) . . ?
O3A Ti3A C5EA 100.02(11) . . ?
O2A Ti3A C23A 109.04(10) . . ?
O3A Ti3A C23A 98.86(10) . . ?
C5EA Ti3A C23A 138.29(10) . . ?
O2A Ti3A C24A 88.50(10) . . ?
O3A Ti3A C24A 132.87(10) . . ?
C5EA Ti3A C24A 120.48(12) . . ?
C23A Ti3A C24A 34.62(10) . . ?
O2A Ti3A C22A 142.97(10) . . ?
O3A Ti3A C22A 89.00(10) . . ?
C5EA Ti3A C22A 109.32(11) . . ?
C23A Ti3A C22A 34.51(10) . . ?
C24A Ti3A C22A 57.04(11) . . ?
O2A Ti3A C25A 103.40(11) . . ?
O3A Ti3A C25A 144.73(10) . . ?
C5EA Ti3A C25A 88.08(12) . . ?
C23A Ti3A C25A 56.48(10) . . ?
C24A Ti3A C25A 33.64(11) . . ?
C22A Ti3A C25A 56.17(11) . . ?
O2A Ti3A C21A 136.77(11) . . ?
O3A Ti3A C21A 113.40(11) . . ?
C5EA Ti3A C21A 81.85(11) . . ?
C23A Ti3A C21A 56.51(10) . . ?
C24A Ti3A C21A 56.11(12) . . ?
C22A Ti3A C21A 33.80(10) . . ?
C25A Ti3A C21A 33.42(12) . . ?
O3A Ti4A O4A 108.57(9) . . ?
O3A Ti4A C7EA 99.73(9) . . ?
O4A Ti4A C7EA 98.14(9) . . ?
O3A Ti4A C32A 107.67(10) . . ?
O4A Ti4A C32A 96.89(10) . . ?
C7EA Ti4A C32A 142.48(11) . . ?
O3A Ti4A C33A 88.84(10) . . ?
O4A Ti4A C33A 131.13(10) . . ?
C7EA Ti4A C33A 124.18(11) . . ?
C32A Ti4A C33A 34.65(11) . . ?
O3A Ti4A C31A 141.79(10) . . ?
O4A Ti4A C31A 86.65(10) . . ?
C7EA Ti4A C31A 112.89(11) . . ?
C32A Ti4A C31A 34.37(11) . . ?
C33A Ti4A C31A 56.80(11) . . ?
O3A Ti4A C35A 138.70(11) . . ?
O4A Ti4A C35A 111.07(11) . . ?
C7EA Ti4A C35A 85.81(11) . . ?
C32A Ti4A C35A 56.70(11) . . ?
C33A Ti4A C35A 56.12(12) . . ?
C31A Ti4A C35A 33.93(11) . . ?
O3A Ti4A C34A 105.37(11) . . ?
O4A Ti4A C34A 142.18(10) . . ?
C7EA Ti4A C34A 92.07(11) . . ?
C32A Ti4A C34A 56.55(11) . . ?
C33A Ti4A C34A 33.64(11) . . ?
C31A Ti4A C34A 56.01(11) . . ?
C35A Ti4A C34A 33.34(12) . . ?
Ti1A O1A Ti2A 161.48(11) . . ?
Ti2A O2A Ti3A 160.05(11) . . ?
Ti4A O3A Ti3A 160.28(11) . . ?
Ti1A O4A Ti4A 161.44(11) . . ?
C5A C1A C2A 108.0(3) . . ?
C5A C1A C6A 126.0(3) . . ?
C2A C1A C6A 125.6(3) . . ?
C5A C1A Ti1A 73.87(17) . . ?
C2A C1A Ti1A 71.66(16) . . ?
C6A C1A Ti1A 125.4(2) . . ?
C3A C2A C1A 107.5(3) . . ?
C3A C2A C7A 125.4(3) . . ?
C1A C2A C7A 127.1(3) . . ?
C3A C2A Ti1A 71.20(16) . . ?
C1A C2A Ti1A 74.31(17) . . ?
C7A C2A Ti1A 122.1(2) . . ?
C2A C3A C4A 108.0(3) . . ?
C2A C3A C8A 127.0(3) . . ?
C4A C3A C8A 124.7(3) . . ?
C2A C3A Ti1A 74.31(17) . . ?
C4A C3A Ti1A 74.94(17) . . ?
C8A C3A Ti1A 122.0(2) . . ?
C5A C4A C3A 108.1(3) . . ?
C5A C4A C9A 127.5(3) . . ?
C3A C4A C9A 124.3(3) . . ?
C5A C4A Ti1A 74.69(18) . . ?
C3A C4A Ti1A 70.61(16) . . ?
C9A C4A Ti1A 123.7(2) . . ?
C4A C5A C1A 108.4(3) . . ?
C4A C5A C10A 124.1(3) . . ?
C1A C5A C10A 126.9(3) . . ?
C4A C5A Ti1A 72.00(17) . . ?
C1A C5A Ti1A 72.63(17) . . ?
C10A C5A Ti1A 128.2(2) . . ?
C15A C11A C12A 107.5(3) . . ?
C15A C11A C16A 127.1(3) . . ?
C12A C11A C16A 125.4(3) . . ?
C15A C11A Ti2A 74.63(17) . . ?
C12A C11A Ti2A 70.79(16) . . ?
C16A C11A Ti2A 121.6(2) . . ?
C13A C12A C11A 108.0(3) . . ?
C13A C12A C17A 124.4(3) . . ?
C11A C12A C17A 127.1(3) . . ?
C13A C12A Ti2A 75.34(17) . . ?
C11A C12A Ti2A 74.32(17) . . ?
C17A C12A Ti2A 122.8(2) . . ?
C12A C13A C14A 108.5(3) . . ?
C12A C13A C18A 124.9(3) . . ?
C14A C13A C18A 126.5(3) . . ?
C12A C13A Ti2A 70.40(16) . . ?
C14A C13A Ti2A 74.62(16) . . ?
C18A C13A Ti2A 122.9(2) . . ?
C13A C14A C15A 107.8(3) . . ?
C13A C14A C19A 126.7(3) . . ?
C15A C14A C19A 125.2(3) . . ?
C13A C14A Ti2A 71.75(16) . . ?
C15A C14A Ti2A 72.60(16) . . ?
C19A C14A Ti2A 126.7(2) . . ?
C11A C15A C14A 108.1(3) . . ?
C11A C15A C20A 127.1(3) . . ?
C14A C15A C20A 124.5(3) . . ?
C11A C15A Ti2A 71.46(16) . . ?
C14A C15A Ti2A 73.63(16) . . ?
C20A C15A Ti2A 125.2(2) . . ?
C25A C21A C22A 108.2(3) . . ?
C25A C21A C26A 125.4(3) . . ?
C22A C21A C26A 126.0(3) . . ?
C25A C21A Ti3A 73.03(17) . . ?
C22A C21A Ti3A 71.59(16) . . ?
C26A C21A Ti3A 126.6(2) . . ?
C21A C22A C23A 107.3(3) . . ?
C21A C22A C27A 126.9(3) . . ?
C23A C22A C27A 125.8(3) . . ?
C21A C22A Ti3A 74.60(17) . . ?
C23A C22A Ti3A 70.82(16) . . ?
C27A C22A Ti3A 122.1(2) . . ?
C22A C23A C24A 108.4(3) . . ?
C22A C23A C28A 124.1(3) . . ?
C24A C23A C28A 127.2(3) . . ?
C22A C23A Ti3A 74.67(16) . . ?
C24A C23A Ti3A 74.32(17) . . ?
C28A C23A Ti3A 122.34(19) . . ?
C25A C24A C23A 107.4(3) . . ?
C25A C24A C29A 126.3(3) . . ?
C23A C24A C29A 126.3(3) . . ?
C25A C24A Ti3A 74.73(18) . . ?
C23A C24A Ti3A 71.06(16) . . ?
C29A C24A Ti3A 120.6(2) . . ?
C24A C25A C21A 108.7(3) . . ?
C24A C25A C30A 125.9(4) . . ?
C21A C25A C30A 125.2(3) . . ?
C24A C25A Ti3A 71.63(17) . . ?
C21A C25A Ti3A 73.55(18) . . ?
C30A C25A Ti3A 125.3(2) . . ?
C32A C31A C35A 107.7(3) . . ?
C32A C31A C36A 124.8(3) . . ?
C35A C31A C36A 127.4(3) . . ?
C32A C31A Ti4A 70.54(17) . . ?
C35A C31A Ti4A 74.76(18) . . ?
C36A C31A Ti4A 122.5(2) . . ?
C31A C32A C33A 108.1(3) . . ?
C31A C32A C37A 124.3(3) . . ?
C33A C32A C37A 127.3(3) . . ?
C31A C32A Ti4A 75.09(17) . . ?
C33A C32A Ti4A 74.26(17) . . ?
C37A C32A Ti4A 121.8(2) . . ?
C34A C33A C32A 108.0(3) . . ?
C34A C33A C38A 126.3(3) . . ?
C32A C33A C38A 125.7(3) . . ?
C34A C33A Ti4A 75.63(17) . . ?
C32A C33A Ti4A 71.10(16) . . ?
C38A C33A Ti4A 121.7(2) . . ?
C33A C34A C35A 108.4(3) . . ?
C33A C34A C39A 125.5(4) . . ?
C35A C34A C39A 125.6(3) . . ?
C33A C34A Ti4A 70.73(16) . . ?
C35A C34A Ti4A 73.31(17) . . ?
C39A C34A Ti4A 128.4(2) . . ?
C34A C35A C31A 107.8(3) . . ?
C34A C35A C40A 125.6(3) . . ?
C31A C35A C40A 126.2(4) . . ?
C34A C35A Ti4A 73.35(18) . . ?
C31A C35A Ti4A 71.31(17) . . ?
C40A C35A Ti4A 126.9(2) . . ?
C2EA C1EA C2E' 59.6(8) . . ?
C2EA C1EA Ti1A 130.0(3) . . ?
C2E' C1EA Ti1A 142.5(8) . . ?
C4EA C3EA Ti2A 109.26(19) . . ?
C6EA C5EA Ti3A 110.9(2) . . ?
C8EA C7EA Ti4A 124.0(2) . . ?
O1B Ti1B O4B 109.15(8) . . ?
O1B Ti1B C1EB 96.28(10) . . ?
O4B Ti1B C1EB 99.94(10) . . ?
O1B Ti1B C4B 97.78(9) . . ?
O4B Ti1B C4B 107.32(9) . . ?
C1EB Ti1B C4B 143.05(10) . . ?
O1B Ti1B C5B 86.53(9) . . ?
O4B Ti1B C5B 141.72(9) . . ?
C1EB Ti1B C5B 113.15(10) . . ?
C4B Ti1B C5B 34.61(9) . . ?
O1B Ti1B C3B 131.90(9) . . ?
O4B Ti1B C3B 88.89(9) . . ?
C1EB Ti1B C3B 124.88(10) . . ?
C4B Ti1B C3B 34.40(10) . . ?
C5B Ti1B C3B 56.83(9) . . ?
O1B Ti1B C1B 110.30(9) . . ?
O4B Ti1B C1B 139.11(9) . . ?
C1EB Ti1B C1B 86.13(10) . . ?
C4B Ti1B C1B 56.94(9) . . ?
C5B Ti1B C1B 33.98(9) . . ?
C3B Ti1B C1B 56.34(9) . . ?
O1B Ti1B C2B 142.12(9) . . ?
O4B Ti1B C2B 105.31(9) . . ?
C1EB Ti1B C2B 92.80(10) . . ?
C4B Ti1B C2B 56.48(9) . . ?
C5B Ti1B C2B 56.25(9) . . ?
C3B Ti1B C2B 33.52(9) . . ?
C1B Ti1B C2B 33.79(9) . . ?
O2B Ti2B O1B 107.08(8) . . ?
O2B Ti2B C3EB 97.77(12) . . ?
O1B Ti2B C3EB 98.74(12) . . ?
O2B Ti2B C11B 103.74(10) . . ?
O1B Ti2B C11B 101.86(10) . . ?
C3EB Ti2B C11B 144.13(11) . . ?
O2B Ti2B C15B 87.66(10) . . ?
O1B Ti2B C15B 136.38(10) . . ?
C3EB Ti2B C15B 120.16(13) . . ?
C11B Ti2B C15B 34.65(11) . . ?
O2B Ti2B C12B 138.12(10) . . ?
O1B Ti2B C12B 89.05(9) . . ?
C3EB Ti2B C12B 118.12(12) . . ?
C11B Ti2B C12B 34.40(11) . . ?
C15B Ti2B C12B 56.72(10) . . ?
O2B Ti2B C14B 106.98(10) . . ?
O1B Ti2B C14B 143.28(10) . . ?
C3EB Ti2B C14B 89.86(12) . . ?
C11B Ti2B C14B 56.63(11) . . ?
C15B Ti2B C14B 33.62(11) . . ?
C12B Ti2B C14B 55.99(10) . . ?
O2B Ti2B C13B 140.37(10) . . ?
O1B Ti2B C13B 110.45(9) . . ?
C3EB Ti2B C13B 88.80(12) . . ?
C11B Ti2B C13B 56.54(10) . . ?
C15B Ti2B C13B 56.15(11) . . ?
C12B Ti2B C13B 33.50(10) . . ?
C14B Ti2B C13B 33.66(10) . . ?
O2B Ti3B O3B 109.38(8) . . ?
O2B Ti3B C5EB 98.82(10) . . ?
O3B Ti3B C5EB 98.49(10) . . ?
O2B Ti3B C21B 99.10(10) . . ?
O3B Ti3B C21B 109.20(10) . . ?
C5EB Ti3B C21B 139.51(10) . . ?
O2B Ti3B C25B 133.53(10) . . ?
O3B Ti3B C25B 89.05(10) . . ?
C5EB Ti3B C25B 120.84(10) . . ?
C21B Ti3B C25B 34.84(11) . . ?
O2B Ti3B C22B 88.31(9) . . ?
O3B Ti3B C22B 143.04(10) . . ?
C5EB Ti3B C22B 110.89(10) . . ?
C21B Ti3B C22B 34.28(10) . . ?
C25B Ti3B C22B 56.99(10) . . ?
O2B Ti3B C24B 143.75(9) . . ?
O3B Ti3B C24B 104.58(9) . . ?
C5EB Ti3B C24B 88.24(10) . . ?
C21B Ti3B C24B 56.99(10) . . ?
C25B Ti3B C24B 34.10(10) . . ?
C22B Ti3B C24B 56.29(10) . . ?
O2B Ti3B C23B 111.68(9) . . ?
O3B Ti3B C23B 138.15(9) . . ?
C5EB Ti3B C23B 83.04(10) . . ?
C21B Ti3B C23B 56.60(10) . . ?
C25B Ti3B C23B 56.41(10) . . ?
C22B Ti3B C23B 33.74(9) . . ?
C24B Ti3B C23B 33.59(10) . . ?
O4B Ti4B O3B 109.35(8) . . ?
O4B Ti4B C7EB 99.20(10) . . ?
O3B Ti4B C7EB 98.49(10) . . ?
O4B Ti4B C35B 98.73(10) . . ?
O3B Ti4B C35B 110.23(10) . . ?
C7EB Ti4B C35B 138.51(11) . . ?
O4B Ti4B C34B 89.17(10) . . ?
O3B Ti4B C34B 144.01(10) . . ?
C7EB Ti4B C34B 108.95(11) . . ?
C35B Ti4B C34B 34.59(11) . . ?
O4B Ti4B C31B 132.56(10) . . ?
O3B Ti4B C31B 88.87(10) . . ?
C7EB Ti4B C31B 121.62(11) . . ?
C35B Ti4B C31B 34.56(10) . . ?
C34B Ti4B C31B 57.13(11) . . ?
O4B Ti4B C33B 113.92(10) . . ?
O3B Ti4B C33B 136.14(10) . . ?
C7EB Ti4B C33B 81.69(11) . . ?
C35B Ti4B C33B 56.83(11) . . ?
C34B Ti4B C33B 34.08(10) . . ?
C31B Ti4B C33B 56.41(12) . . ?
O4B Ti4B C32B 145.31(10) . . ?
O3B Ti4B C32B 102.57(10) . . ?
C7EB Ti4B C32B 88.99(11) . . ?
C35B Ti4B C32B 56.56(11) . . ?
C34B Ti4B C32B 56.47(11) . . ?
C31B Ti4B C32B 33.64(11) . . ?
C33B Ti4B C32B 33.75(12) . . ?
Ti2B O1B Ti1B 161.48(11) . . ?
Ti2B O2B Ti3B 162.43(11) . . ?
Ti3B O3B Ti4B 158.98(11) . . ?
Ti4B O4B Ti1B 160.29(11) . . ?
C5B C1B C2B 107.6(2) . . ?
C5B C1B C6B 125.7(3) . . ?
C2B C1B C6B 126.3(3) . . ?
C5B C1B Ti1B 71.74(15) . . ?
C2B C1B Ti1B 73.61(15) . . ?
C6B C1B Ti1B 125.57(19) . . ?
C3B C2B C1B 108.6(2) . . ?
C3B C2B C7B 124.8(3) . . ?
C1B C2B C7B 126.1(3) . . ?
C3B C2B Ti1B 72.16(15) . . ?
C1B C2B Ti1B 72.60(15) . . ?
C7B C2B Ti1B 127.69(19) . . ?
C2B C3B C4B 107.8(2) . . ?
C2B C3B C8B 126.4(3) . . ?
C4B C3B C8B 125.7(3) . . ?
C2B C3B Ti1B 74.32(16) . . ?
C4B C3B Ti1B 70.75(15) . . ?
C8B C3B Ti1B 122.84(19) . . ?
C3B C4B C5B 108.1(2) . . ?
C3B C4B C9B 126.7(3) . . ?
C5B C4B C9B 124.9(3) . . ?
C3B C4B Ti1B 74.85(15) . . ?
C5B C4B Ti1B 74.04(15) . . ?
C9B C4B Ti1B 122.02(18) . . ?
C1B C5B C4B 107.9(2) . . ?
C1B C5B C10B 126.9(3) . . ?
C4B C5B C10B 125.1(3) . . ?
C1B C5B Ti1B 74.28(15) . . ?
C4B C5B Ti1B 71.36(15) . . ?
C10B C5B Ti1B 122.49(19) . . ?
C12B C11B C15B 107.8(3) . . ?
C12B C11B C16B 124.7(3) . . ?
C15B C11B C16B 127.1(3) . . ?
C12B C11B Ti2B 74.98(16) . . ?
C15B C11B Ti2B 74.27(17) . . ?
C16B C11B Ti2B 122.6(2) . . ?
C13B C12B C11B 108.2(3) . . ?
C13B C12B C17B 126.8(3) . . ?
C11B C12B C17B 124.8(3) . . ?
C13B C12B Ti2B 74.77(16) . . ?
C11B C12B Ti2B 70.63(16) . . ?
C17B C12B Ti2B 124.1(2) . . ?
C12B C13B C14B 107.7(3) . . ?
C12B C13B C18B 125.2(3) . . ?
C14B C13B C18B 126.4(3) . . ?
C12B C13B Ti2B 71.73(16) . . ?
C14B C13B Ti2B 72.49(16) . . ?
C18B C13B Ti2B 128.3(2) . . ?
C15B C14B C13B 108.5(3) . . ?
C15B C14B C19B 126.2(3) . . ?
C13B C14B C19B 125.0(3) . . ?
C15B C14B Ti2B 71.78(16) . . ?
C13B C14B Ti2B 73.85(16) . . ?
C19B C14B Ti2B 125.4(2) . . ?
C14B C15B C11B 107.8(3) . . ?
C14B C15B C20B 127.2(3) . . ?
C11B C15B C20B 125.0(3) . . ?
C14B C15B Ti2B 74.60(17) . . ?
C11B C15B Ti2B 71.08(16) . . ?
C20B C15B Ti2B 121.5(2) . . ?
C22B C21B C25B 108.3(3) . . ?
C22B C21B C26B 124.0(3) . . ?
C25B C21B C26B 127.3(3) . . ?
C22B C21B Ti3B 75.17(16) . . ?
C25B C21B Ti3B 73.83(16) . . ?
C26B C21B Ti3B 123.1(2) . . ?
C21B C22B C23B 107.9(3) . . ?
C21B C22B C27B 124.5(3) . . ?
C23B C22B C27B 127.5(3) . . ?
C21B C22B Ti3B 70.55(16) . . ?
C23B C22B Ti3B 74.50(16) . . ?
C27B C22B Ti3B 122.60(19) . . ?
C24B C23B C22B 108.2(3) . . ?
C24B C23B C28B 125.1(3) . . ?
C22B C23B C28B 126.4(3) . . ?
C24B C23B Ti3B 72.68(16) . . ?
C22B C23B Ti3B 71.76(16) . . ?
C28B C23B Ti3B 126.55(19) . . ?
C23B C24B C25B 108.0(3) . . ?
C23B C24B C29B 125.8(3) . . ?
C25B C24B C29B 126.0(3) . . ?
C23B C24B Ti3B 73.73(16) . . ?
C25B C24B Ti3B 71.06(15) . . ?
C29B C24B Ti3B 125.31(19) . . ?
C24B C25B C21B 107.6(3) . . ?
C24B C25B C30B 126.0(3) . . ?
C21B C25B C30B 126.4(3) . . ?
C24B C25B Ti3B 74.84(16) . . ?
C21B C25B Ti3B 71.34(16) . . ?
C30B C25B Ti3B 121.5(2) . . ?
C32B C31B C35B 107.6(3) . . ?
C32B C31B C36B 126.1(3) . . ?
C35B C31B C36B 126.3(3) . . ?
C32B C31B Ti4B 74.46(18) . . ?
C35B C31B Ti4B 70.98(17) . . ?
C36B C31B Ti4B 122.0(2) . . ?
C31B C32B C33B 108.6(3) . . ?
C31B C32B C37B 125.8(3) . . ?
C33B C32B C37B 125.4(3) . . ?
C31B C32B Ti4B 71.90(17) . . ?
C33B C32B Ti4B 72.89(17) . . ?
C37B C32B Ti4B 124.8(2) . . ?
C32B C33B C34B 108.0(3) . . ?
C32B C33B C38B 125.3(3) . . ?
C34B C33B C38B 126.3(3) . . ?
C32B C33B Ti4B 73.37(17) . . ?
C34B C33B Ti4B 71.70(17) . . ?
C38B C33B Ti4B 127.0(2) . . ?
C35B C34B C33B 107.4(3) . . ?
C35B C34B C39B 125.2(3) . . ?
C33B C34B C39B 127.3(3) . . ?
C35B C34B Ti4B 71.19(17) . . ?
C33B C34B Ti4B 74.22(17) . . ?
C39B C34B Ti4B 122.5(2) . . ?
C34B C35B C31B 108.5(3) . . ?
C34B C35B C40B 124.4(3) . . ?
C31B C35B C40B 126.9(3) . . ?
C34B C35B Ti4B 74.22(17) . . ?
C31B C35B Ti4B 74.47(17) . . ?
C40B C35B Ti4B 121.8(2) . . ?
C2EB C1EB Ti1B 127.7(2) . . ?
C4E' C3EB C4EB 56.4(4) . . ?
C4E' C3EB Ti2B 134.8(4) . . ?
C4EB C3EB Ti2B 138.1(3) . . ?
C6EB C5EB Ti3B 109.31(18) . . ?
C8EB C7EB Ti4B 110.2(2) . . ?
C3HA C2HA C1HA 121.3(12) . . ?
C2HA C3HA C4HA 117.8(12) . . ?
C5HA C4HA C3HA 119.5(12) . . ?
C4HA C5HA C6HA 122.2(14) . . ?
C3HB C2HB C1HB 117.0(12) . . ?
C2HB C3HB C4HB 113.6(12) . . ?
C5HB C4HB C3HB 117.1(11) . . ?
C4HB C5HB C6HB 115.2(11) . . ?
C1HC C2HC C3HC 112.0(10) . . ?
C4HC C3HC C2HC 111.4(9) . . ?
C5HC C4HC C3HC 114.4(9) . . ?
C6HC C5HC C4HC 114.9(10) . . ?
C3HD C2HD C1HD 114.7(12) . . ?
C2HD C3HD C4HD 115.4(10) . . ?
C3HD C4HD C5HD 114.8(11) . . ?
C6HD C5HD C4HD 114.8(13) . . ?
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
Ti1A O1A 1.824(2) . ?
Ti1A O4A 1.8236(19) . ?
Ti1A C1EA 2.140(3) . ?
Ti1A C3A 2.361(3) . ?
Ti1A C2A 2.401(3) . ?
Ti1A C4A 2.417(3) . ?
Ti1A C1A 2.435(3) . ?
Ti1A C5A 2.451(3) . ?
Ti2A O1A 1.824(2) . ?
Ti2A O2A 1.8269(19) . ?
Ti2A C3EA 2.143(3) . ?
Ti2A C12A 2.353(3) . ?
Ti2A C11A 2.399(3) . ?
Ti2A C13A 2.416(3) . ?
Ti2A C15A 2.440(3) . ?
Ti2A C14A 2.453(3) . ?
Ti3A O2A 1.8300(19) . ?
Ti3A O3A 1.838(2) . ?
Ti3A C5EA 2.127(3) . ?
Ti3A C23A 2.355(3) . ?
Ti3A C24A 2.398(3) . ?
Ti3A C22A 2.405(3) . ?
Ti3A C25A 2.437(3) . ?
Ti3A C21A 2.444(3) . ?
Ti4A O3A 1.824(2) . ?
Ti4A O4A 1.8263(19) . ?
Ti4A C7EA 2.161(3) . ?
Ti4A C32A 2.354(3) . ?
Ti4A C33A 2.395(3) . ?
Ti4A C31A 2.413(3) . ?
Ti4A C35A 2.457(3) . ?
Ti4A C34A 2.458(3) . ?
C1A C5A 1.408(5) . ?
C1A C2A 1.416(4) . ?
C1A C6A 1.506(4) . ?
C2A C3A 1.412(4) . ?
C2A C7A 1.494(5) . ?
C3A C4A 1.416(4) . ?
C3A C8A 1.500(4) . ?
C4A C5A 1.396(4) . ?
C4A C9A 1.504(5) . ?
C5A C10A 1.509(5) . ?
C11A C15A 1.412(4) . ?
C11A C12A 1.425(5) . ?
C11A C16A 1.496(5) . ?
C12A C13A 1.406(4) . ?
C12A C17A 1.511(4) . ?
C13A C14A 1.409(4) . ?
C13A C18A 1.505(5) . ?
C14A C15A 1.421(4) . ?
C14A C19A 1.502(4) . ?
C15A C20A 1.499(4) . ?
C21A C25A 1.403(5) . ?
C21A C22A 1.410(4) . ?
C21A C26A 1.511(5) . ?
C22A C23A 1.413(4) . ?
C22A C27A 1.497(4) . ?
C23A C24A 1.415(4) . ?
C23A C28A 1.498(4) . ?
C24A C25A 1.400(5) . ?
C24A C29A 1.504(5) . ?
C25A C30A 1.509(5) . ?
C31A C32A 1.409(5) . ?
C31A C35A 1.422(5) . ?
C31A C36A 1.496(5) . ?
C32A C33A 1.415(4) . ?
C32A C37A 1.508(4) . ?
C33A C34A 1.406(5) . ?
C33A C38A 1.497(5) . ?
C34A C35A 1.410(5) . ?
C34A C39A 1.506(5) . ?
C35A C40A 1.498(5) . ?
C1EA C2EA 1.469(3) . ?
C1EA C2E' 1.470(4) . ?
C3EA C4EA 1.489(3) . ?
C5EA C6EA 1.479(3) . ?
C7EA C8EA 1.483(3) . ?
Ti1B O1B 1.827(2) . ?
Ti1B O4B 1.8301(19) . ?
Ti1B C1EB 2.140(3) . ?
Ti1B C4B 2.365(3) . ?
Ti1B C5B 2.400(3) . ?
Ti1B C3B 2.419(3) . ?
Ti1B C1B 2.433(3) . ?
Ti1B C2B 2.446(3) . ?
Ti2B O2B 1.8229(19) . ?
Ti2B O1B 1.825(2) . ?
Ti2B C3EB 2.124(3) . ?
Ti2B C11B 2.362(3) . ?
Ti2B C15B 2.404(3) . ?
Ti2B C12B 2.419(3) . ?
Ti2B C14B 2.440(3) . ?
Ti2B C13B 2.457(3) . ?
Ti3B O2B 1.8290(19) . ?
Ti3B O3B 1.829(2) . ?
Ti3B C5EB 2.138(3) . ?
Ti3B C21B 2.356(3) . ?
Ti3B C25B 2.389(3) . ?
Ti3B C22B 2.416(3) . ?
Ti3B C24B 2.437(3) . ?
Ti3B C23B 2.451(3) . ?
Ti4B O4B 1.8278(19) . ?
Ti4B O3B 1.829(2) . ?
Ti4B C7EB 2.135(3) . ?
Ti4B C35B 2.359(3) . ?
Ti4B C34B 2.398(3) . ?
Ti4B C31B 2.404(3) . ?
Ti4B C33B 2.430(3) . ?
Ti4B C32B 2.437(3) . ?
C1B C5B 1.413(4) . ?
C1B C2B 1.418(4) . ?
C1B C6B 1.505(4) . ?
C2B C3B 1.403(4) . ?
C2B C7B 1.509(4) . ?
C3B C4B 1.416(4) . ?
C3B C8B 1.504(4) . ?
C4B C5B 1.418(4) . ?
C4B C9B 1.500(4) . ?
C5B C10B 1.492(4) . ?
C11B C12B 1.415(4) . ?
C11B C15B 1.420(4) . ?
C11B C16B 1.497(4) . ?
C12B C13B 1.406(4) . ?
C12B C17B 1.493(4) . ?
C13B C14B 1.418(4) . ?
C13B C18B 1.503(5) . ?
C14B C15B 1.401(5) . ?
C14B C19B 1.507(4) . ?
C15B C20B 1.503(4) . ?
C21B C22B 1.408(4) . ?
C21B C25B 1.421(4) . ?
C21B C26B 1.505(4) . ?
C22B C23B 1.413(4) . ?
C22B C27B 1.500(4) . ?
C23B C24B 1.413(4) . ?
C23B C28B 1.498(4) . ?
C24B C25B 1.416(4) . ?
C24B C29B 1.500(4) . ?
C25B C30B 1.496(4) . ?
C31B C32B 1.401(5) . ?
C31B C35B 1.415(4) . ?
C31B C36B 1.501(5) . ?
C32B C33B 1.413(5) . ?
C32B C37B 1.512(5) . ?
C33B C34B 1.415(4) . ?
C33B C38B 1.502(5) . ?
C34B C35B 1.414(4) . ?
C34B C39B 1.499(4) . ?
C35B C40B 1.504(4) . ?
C1EB C2EB 1.479(3) . ?
C3EB C4E' 1.454(4) . ?
C3EB C4EB 1.462(3) . ?
C5EB C6EB 1.493(3) . ?
C7EB C8EB 1.481(3) . ?
C1HA C2HA 1.481(12) . ?
C2HA C3HA 1.445(12) . ?
C3HA C4HA 1.461(12) . ?
C4HA C5HA 1.435(12) . ?
C5HA C6HA 1.435(13) . ?
C1HB C2HB 1.477(13) . ?
C2HB C3HB 1.465(12) . ?
C3HB C4HB 1.486(12) . ?
C4HB C5HB 1.435(11) . ?
C5HB C6HB 1.465(12) . ?
C1HC C2HC 1.473(12) . ?
C2HC C3HC 1.504(11) . ?
C3HC C4HC 1.490(10) . ?
C4HC C5HC 1.471(11) . ?
C5HC C6HC 1.457(10) . ?
C1HD C2HD 1.475(12) . ?
C2HD C3HD 1.462(12) . ?
C3HD C4HD 1.472(11) . ?
C4HD C5HD 1.481(12) . ?
C5HD C6HD 1.467(14) . ?
