#------------------------------------------------------------------------------
#$Date: 2021-04-15 09:21:07 +0200 (jue 15 de abr de 2021) $
#$Revision: 264186 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/17/1561792.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_1561792
loop_
_publ_author_name
'Ehsan, Muhammad Ali'
'Khaledi, Hamid'
'Pandikumar, Alagarsamy'
'Huang, Nay Ming'
'Arifin, Zainudin'
'Mazhar, Muhammad'
_publ_section_title
;
 Dye sensitized solar cell applications of CdTiO3--TiO2 composite thin
 films deposited from single molecular complex
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              155
_journal_page_last               162
_journal_paper_doi               10.1016/j.jssc.2015.06.041
_journal_volume                  230
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 Cd2 F24 O28 Ti4, 1.5(C4 H8 O)'
_chemical_formula_sum            'C46 H60 Cd2 F24 O29.5 Ti4'
_chemical_formula_weight         1957.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.074(4)
_cell_angle_beta                 97.532(3)
_cell_angle_gamma                91.374(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2009(4)
_cell_length_b                   12.3668(6)
_cell_length_c                   23.6343(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3465.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36323
_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         27.000
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.4329
_exptl_absorpt_correction_T_min  0.3394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       Block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.673
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         15110
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0302P)²+47.1139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11449
_reflns_number_total             15110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-230-155.cif
_cod_data_source_block           1
_cod_original_cell_volume        3465.1(3)
_cod_original_formula_sum        'C46 H60 Cd2 F24 O29.50 Ti4'
_cod_database_code               1561792
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.717
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cd1 Cd 0.80340(4) 0.43584(5) 0.10339(2) 0.02205(14) Uani 1 1 d . . . . .
Cd2 Cd 0.64853(5) 0.78291(5) 0.43149(2) 0.02781(15) Uani 1 1 d . . . . .
Ti1 Ti 0.66159(10) 0.63019(11) 0.19541(5) 0.0188(3) Uani 1 1 d . . . . .
Ti2 Ti 0.85073(11) 0.47918(12) 0.25835(6) 0.0202(3) Uani 1 1 d . . . . .
Ti3 Ti 0.82128(11) 0.74191(12) 0.31924(6) 0.0215(3) Uani 1 1 d . . . . .
Ti4 Ti 0.62148(11) 0.54753(12) 0.31794(6) 0.0214(3) Uani 1 1 d . . . . .
F1 F 0.8089(5) 0.7410(5) 0.0033(2) 0.0453(14) Uani 1 1 d . . . . .
F2 F 0.8872(5) 0.8331(5) 0.0855(3) 0.0483(14) Uani 1 1 d . . . . .
F3 F 0.7129(5) 0.8427(5) 0.0595(3) 0.0460(14) Uani 1 1 d . . . . .
F4 F 0.4279(4) 0.3780(4) -0.00180(19) 0.0347(11) Uani 1 1 d . . . . .
F5 F 0.3570(4) 0.4970(4) 0.0598(2) 0.0387(12) Uani 1 1 d . . . . .
F6 F 0.3939(4) 0.3381(5) 0.0783(2) 0.0402(12) Uani 1 1 d . . . . .
F7 F 0.8135(6) 0.0575(4) 0.1287(3) 0.0542(16) Uani 1 1 d . . . . .
F8 F 0.6936(5) 0.0994(5) 0.1863(3) 0.0624(18) Uani 1 1 d . . . . .
F9 F 0.8648(6) 0.0984(5) 0.2205(3) 0.0554(16) Uani 1 1 d . . . . .
F10 F 1.2036(4) 0.4169(5) 0.1344(2) 0.0478(15) Uani 1 1 d . . . . .
F11 F 1.2058(4) 0.4062(5) 0.2240(2) 0.0479(15) Uani 1 1 d . . . . .
F12 F 1.2053(4) 0.5642(5) 0.1999(2) 0.0473(14) Uani 1 1 d . . . . .
F13 F 1.0890(5) 0.9049(6) 0.4751(3) 0.069(2) Uani 1 1 d . . . . .
F14 F 1.0764(5) 0.7437(5) 0.4912(3) 0.0557(16) Uani 1 1 d . . . . .
F15 F 1.0113(5) 0.8751(6) 0.5469(2) 0.0594(18) Uani 1 1 d . . . . .
F16 F 0.7553(6) 0.4179(7) 0.4948(3) 0.074(2) Uani 1 1 d . . . . .
F17 F 0.5864(6) 0.3657(6) 0.4694(3) 0.071(2) Uani 1 1 d . . . . .
F18 F 0.6328(7) 0.4925(5) 0.5432(2) 0.066(2) Uani 1 1 d . . . . .
F19 F 0.2513(4) 0.5655(5) 0.3423(3) 0.0460(14) Uani 1 1 d . . . . .
F20 F 0.2594(4) 0.7226(5) 0.3166(2) 0.0451(14) Uani 1 1 d . . . . .
F21 F 0.2498(4) 0.7141(5) 0.4056(2) 0.0446(14) Uani 1 1 d . . . . .
F22 F 0.8029(6) 1.1194(5) 0.3431(3) 0.0650(19) Uani 1 1 d . . . . .
F23 F 0.6311(7) 1.1017(7) 0.3210(4) 0.101(3) Uani 1 1 d . . . . .
F24 F 0.7052(8) 1.1549(6) 0.4086(3) 0.084(3) Uani 1 1 d . . . . .
O1 O 0.7692(4) 0.5224(4) 0.1941(2) 0.0185(10) Uani 1 1 d . . . . .
O2 O 0.7443(4) 0.7381(4) 0.2475(2) 0.0204(11) Uani 1 1 d . . . . .
O3 O 0.5838(4) 0.5821(4) 0.2467(2) 0.0196(10) Uani 1 1 d . . . . .
O4 O 0.8929(4) 0.6179(4) 0.2989(2) 0.0221(11) Uani 1 1 d . . . . .
O5 O 0.7342(4) 0.4650(4) 0.2984(2) 0.0205(11) Uani 1 1 d . . . . .
O6 O 0.7064(4) 0.6805(4) 0.3502(2) 0.0186(10) Uani 1 1 d . . . . .
O7 O 0.8319(5) 0.3448(5) 0.0131(2) 0.0296(13) Uani 1 1 d . . . . .
O8 O 0.8249(4) 0.5936(5) 0.0720(2) 0.0285(12) Uani 1 1 d . . . . .
O9 O 0.7149(4) 0.6965(5) 0.1280(2) 0.0263(12) Uani 1 1 d . . . . .
O10 O 0.6230(4) 0.4104(5) 0.0647(2) 0.0321(14) Uani 1 1 d . . . . .
O11 O 0.5495(4) 0.5374(4) 0.1281(2) 0.0256(12) Uani 1 1 d . . . . .
O12 O 0.7826(5) 0.2674(5) 0.1254(2) 0.0303(13) Uani 1 1 d . . . . .
O13 O 0.8330(4) 0.3104(4) 0.2221(2) 0.0259(12) Uani 1 1 d . . . . .
O14 O 0.9895(5) 0.4505(5) 0.1256(2) 0.0303(13) Uani 1 1 d . . . . .
O15 O 0.9975(4) 0.4688(5) 0.2222(2) 0.0280(12) Uani 1 1 d . . . . .
O16 O 0.5389(4) 0.7491(4) 0.1859(2) 0.0245(11) Uani 1 1 d . . . . .
O17 O 0.9544(5) 0.4186(5) 0.3250(2) 0.0300(13) Uani 1 1 d . . . . .
O18 O 0.6065(5) 0.8928(5) 0.5142(2) 0.0351(14) Uani 1 1 d . . . . .
O19 O 0.8276(5) 0.8283(5) 0.4737(2) 0.0354(14) Uani 1 1 d . . . . .
O20 O 0.9248(4) 0.7813(5) 0.3990(2) 0.0267(12) Uani 1 1 d . . . . .
O21 O 0.6577(6) 0.6360(5) 0.4755(2) 0.0384(15) Uani 1 1 d . . . . .
O22 O 0.6282(5) 0.4977(5) 0.3976(2) 0.0285(12) Uani 1 1 d . . . . .
O23 O 0.4646(5) 0.7526(6) 0.4069(3) 0.0519(19) Uani 1 1 d . . . . .
O24 O 0.4674(4) 0.6025(5) 0.3387(2) 0.0296(13) Uani 1 1 d . . . . .
O25 O 0.6352(6) 0.9373(5) 0.3940(3) 0.0450(17) Uani 1 1 d . . . . .
O26 O 0.7806(4) 0.9082(5) 0.3438(2) 0.0289(12) Uani 1 1 d . . . . .
O27 O 0.9549(4) 0.8260(5) 0.2912(2) 0.0279(12) Uani 1 1 d . . . . .
O28 O 0.5205(4) 0.3986(4) 0.2880(2) 0.0261(12) Uani 1 1 d . . . . .
C1 C 0.7635(8) 0.2520(8) -0.0205(4) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.6885 0.2746 -0.0333 0.049 Uiso 1 1 calc R U . . .
H1B H 0.7572 0.1933 0.0022 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8240(8) 0.2131(8) -0.0723(4) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.8843 0.1649 -0.0625 0.048 Uiso 1 1 calc R U . . .
H2B H 0.7727 0.1729 -0.1062 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8690(8) 0.3201(9) -0.0838(4) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.9337 0.3080 -0.1052 0.050 Uiso 1 1 calc R U . . .
H3B H 0.8118 0.3557 -0.1066 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9019(8) 0.3883(8) -0.0239(4) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.9812 0.3809 -0.0103 0.042 Uiso 1 1 calc R U . . .
H4B H 0.8891 0.4671 -0.0236 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7767(6) 0.6783(7) 0.0885(3) 0.0224(16) Uani 1 1 d . . . . .
C6 C 0.7964(7) 0.7766(7) 0.0589(4) 0.0302(18) Uani 1 1 d . . . . .
C7 C 0.5470(6) 0.4601(7) 0.0852(3) 0.0234(16) Uani 1 1 d . . . . .
C8 C 0.4297(7) 0.4189(7) 0.0551(3) 0.0275(17) Uani 1 1 d . . . . .
C9 C 0.8075(6) 0.2470(6) 0.1743(3) 0.0241(16) Uani 1 1 d . . . . .
C10 C 0.7952(8) 0.1235(7) 0.1776(4) 0.035(2) Uani 1 1 d . . . . .
C11 C 1.0365(6) 0.4568(6) 0.1748(3) 0.0229(16) Uani 1 1 d . . . . .
C12 C 1.1649(7) 0.4608(8) 0.1827(4) 0.0323(19) Uani 1 1 d . . . . .
C13 C 0.4246(7) 0.7347(8) 0.1949(4) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.4163 0.6785 0.2189 0.046 Uiso 1 1 calc R U . . .
H13B H 0.3758 0.7124 0.1573 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3987(9) 0.8468(9) 0.2260(5) 0.053(3) Uani 1 1 d . . . . .
H14A H 0.4239 0.8571 0.2683 0.064 Uiso 1 1 calc R U . . .
H14B H 0.3182 0.8579 0.2197 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4623(8) 0.9248(8) 0.1988(5) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.4791 0.9970 0.2256 0.058 Uiso 1 1 calc R U . . .
H15B H 0.4204 0.9364 0.1618 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5671(8) 0.8655(7) 0.1883(5) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.5907 0.8763 0.1512 0.049 Uiso 1 1 calc R U . . .
H16B H 0.6277 0.8933 0.2203 0.049 Uiso 1 1 calc R U . . .
C17 C 1.0251(8) 0.3266(9) 0.3199(4) 0.046(3) Uani 1 1 d . . . . .
H17A H 1.0763 0.3321 0.2912 0.055 Uiso 1 1 calc R U . . .
H17B H 0.9804 0.2562 0.3071 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0878(10) 0.3320(10) 0.3784(5) 0.055(3) Uani 1 1 d . . . . .
H18A H 1.0897 0.2578 0.3884 0.066 Uiso 1 1 calc R U . . .
H18B H 1.1648 0.3607 0.3798 0.066 Uiso 1 1 calc R U . . .
C19 C 1.0295(11) 0.4067(13) 0.4189(5) 0.073(4) Uani 1 1 d . . . . .
H19A H 0.9827 0.3639 0.4388 0.087 Uiso 1 1 calc R U . . .
H19B H 1.0833 0.4548 0.4487 0.087 Uiso 1 1 calc R U . . .
C20 C 0.9618(11) 0.4724(11) 0.3852(4) 0.064(4) Uani 1 1 d . . . . .
H20A H 0.8871 0.4776 0.3973 0.076 Uiso 1 1 calc R U . . .
H20B H 0.9958 0.5479 0.3910 0.076 Uiso 1 1 calc R U . . .
C21 C 0.5879(12) 0.8517(10) 0.5657(5) 0.073(4) Uani 1 1 d . . . . .
H21A H 0.6180 0.7779 0.5647 0.087 Uiso 1 1 calc R U . . .
H21B H 0.5077 0.8461 0.5684 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6460(15) 0.9325(13) 0.6156(5) 0.095(6) Uani 1 1 d . . . . .
H22A H 0.5923 0.9712 0.6392 0.114 Uiso 1 1 calc R U . . .
H22B H 0.6972 0.8950 0.6407 0.114 Uiso 1 1 calc R U . . .
C23 C 0.7056(14) 1.0079(13) 0.5915(6) 0.092(6) Uani 1 1 d . . . . .
H23A H 0.7839 0.9882 0.5922 0.111 Uiso 1 1 calc R U . . .
H23B H 0.7036 1.0835 0.6146 0.111 Uiso 1 1 calc R U . . .
C24 C 0.6553(8) 1.0036(8) 0.5324(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.7115 1.0174 0.5076 0.051 Uiso 1 1 calc R U . . .
H24B H 0.5981 1.0588 0.5306 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9122(7) 0.8130(7) 0.4515(3) 0.0271(17) Uani 1 1 d . . . . .
C26 C 1.0242(7) 0.8358(8) 0.4921(4) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.6433(6) 0.5381(7) 0.4506(3) 0.0272(17) Uani 1 1 d . . . . .
C28 C 0.6540(8) 0.4536(8) 0.4901(4) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.4215(7) 0.6759(7) 0.3702(3) 0.0270(17) Uani 1 1 d . . . . .
C30 C 0.2938(7) 0.6685(7) 0.3588(4) 0.0302(18) Uani 1 1 d . . . . .
C31 C 0.7095(7) 0.9654(7) 0.3676(3) 0.0321(19) Uani 1 1 d . . . . .
C32 C 0.7118(8) 1.0864(8) 0.3597(4) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.9915(9) 0.7818(9) 0.2360(4) 0.050(3) Uani 1 1 d . . . . .
H33A H 0.9272 0.7580 0.2056 0.060 Uiso 1 1 calc R U . . .
H33B H 1.0372 0.7175 0.2392 0.060 Uiso 1 1 calc R U . . .
C34 C 1.0575(9) 0.8721(10) 0.2218(4) 0.049(3) Uani 1 1 d . . . . .
H34A H 1.0121 0.9099 0.1944 0.058 Uiso 1 1 calc R U . . .
H34B H 1.1223 0.8429 0.2036 0.058 Uiso 1 1 calc R U . . .
C35 C 1.0940(8) 0.9491(9) 0.2776(4) 0.040(2) Uani 1 1 d . . . . .
H35A H 1.0906 1.0265 0.2724 0.049 Uiso 1 1 calc R U . . .
H35B H 1.1709 0.9360 0.2930 0.049 Uiso 1 1 calc R U . . .
C36 C 1.0159(9) 0.9263(9) 0.3181(5) 0.050(3) Uani 1 1 d . . . . .
H36A H 1.0574 0.9190 0.3560 0.061 Uiso 1 1 calc R U . . .
H36B H 0.9652 0.9873 0.3250 0.061 Uiso 1 1 calc R U . . .
C37 C 0.4324(7) 0.3517(8) 0.3137(4) 0.035(2) Uani 1 1 d . . . . .
H37A H 0.3685 0.3996 0.3148 0.042 Uiso 1 1 calc R U . . .
H37B H 0.4595 0.3430 0.3539 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4003(7) 0.2410(7) 0.2747(4) 0.0343(19) Uani 1 1 d . . . . .
H38A H 0.3194 0.2250 0.2703 0.041 Uiso 1 1 calc R U . . .
H38B H 0.4389 0.1814 0.2904 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4364(7) 0.2524(7) 0.2170(4) 0.0328(19) Uani 1 1 d . . . . .
H39A H 0.4508 0.1798 0.1939 0.039 Uiso 1 1 calc R U . . .
H39B H 0.3801 0.2885 0.1938 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5401(7) 0.3233(7) 0.2360(4) 0.034(2) Uani 1 1 d . . . . .
H40A H 0.6039 0.2782 0.2444 0.041 Uiso 1 1 calc R U . . .
H40B H 0.5553 0.3642 0.2055 0.041 Uiso 1 1 calc R U . . .
O29 O 0.0316(6) 0.2140(7) 0.1461(3) 0.0528(19) Uani 1 1 d D . . . .
C41 C 0.1131(10) 0.1485(11) 0.1696(5) 0.064(3) Uani 1 1 d D . . . .
H41A H 0.0778 0.0869 0.1831 0.076 Uiso 1 1 calc R U . . .
H41B H 0.1622 0.1935 0.2029 0.076 Uiso 1 1 calc R U . . .
C42 C 0.1790(10) 0.1040(10) 0.1195(7) 0.071(4) Uani 1 1 d D . . . .
H42A H 0.2359 0.1592 0.1152 0.085 Uiso 1 1 calc R U . . .
H42B H 0.2148 0.0350 0.1250 0.085 Uiso 1 1 calc R U . . .
C43 C 0.0878(12) 0.0835(10) 0.0682(6) 0.071(4) Uani 1 1 d D . . . .
H43A H 0.1176 0.0810 0.0310 0.085 Uiso 1 1 calc R U . . .
H43B H 0.0438 0.0143 0.0663 0.085 Uiso 1 1 calc R U . . .
C44 C 0.0209(9) 0.1830(10) 0.0826(4) 0.052(3) Uani 1 1 d D . . . .
H44A H 0.0488 0.2445 0.0663 0.062 Uiso 1 1 calc R U . . .
H44B H -0.0577 0.1654 0.0660 0.062 Uiso 1 1 calc R U . . .
O30 O 0.5751(18) 0.0548(16) -0.0404(9) 0.094(7) Uani 0.5 1 d D . P A -1
C45 C 0.531(4) 0.099(3) 0.0115(15) 0.072(10) Uani 0.5 1 d D . P A -1
H45A H 0.4771 0.1553 0.0038 0.086 Uiso 0.5 1 calc R U P A -1
H45B H 0.5908 0.1352 0.0420 0.086 Uiso 0.5 1 calc R U P A -1
C46 C 0.473(3) 0.007(3) 0.0324(16) 0.114(19) Uani 0.5 1 d D . P A -1
H46A H 0.5214 -0.0207 0.0629 0.137 Uiso 0.5 1 calc R U P A -1
H46B H 0.4033 0.0307 0.0474 0.137 Uiso 0.5 1 calc R U P A -1
C47 C 0.450(3) -0.079(3) -0.0229(17) 0.072(10) Uani 0.5 1 d D . P A -1
H47A H 0.4472 -0.1539 -0.0145 0.086 Uiso 0.5 1 calc R U P A -1
H47B H 0.3794 -0.0666 -0.0461 0.086 Uiso 0.5 1 calc R U P A -1
C48 C 0.546(3) -0.0615(19) -0.0539(16) 0.089(12) Uani 0.5 1 d D . P A -1
H48A H 0.6092 -0.1034 -0.0407 0.107 Uiso 0.5 1 calc R U P A -1
H48B H 0.5254 -0.0868 -0.0964 0.107 Uiso 0.5 1 calc R U P A -1
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'
F F 0.0171 0.0103 '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'
Cd Cd -0.8075 1.2024 '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
O8 Cd1 O14 84.5(2) . .
O8 Cd1 O12 174.0(2) . .
O14 Cd1 O12 95.8(2) . .
O8 Cd1 O10 93.3(2) . .
O14 Cd1 O10 169.8(2) . .
O12 Cd1 O10 85.4(2) . .
O8 Cd1 O7 87.6(2) . .
O14 Cd1 O7 86.4(2) . .
O12 Cd1 O7 86.4(2) . .
O10 Cd1 O7 83.5(2) . .
O8 Cd1 O1 94.08(19) . .
O14 Cd1 O1 95.29(19) . .
O12 Cd1 O1 91.90(19) . .
O10 Cd1 O1 94.82(18) . .
O7 Cd1 O1 177.73(18) . .
O23 Cd2 O25 88.4(3) . .
O23 Cd2 O21 91.0(3) . .
O25 Cd2 O21 175.5(2) . .
O23 Cd2 O18 85.5(2) . .
O25 Cd2 O18 84.8(2) . .
O21 Cd2 O18 90.7(2) . .
O23 Cd2 O19 169.1(2) . .
O25 Cd2 O19 92.9(3) . .
O21 Cd2 O19 86.9(2) . .
O18 Cd2 O19 83.8(2) . .
O23 Cd2 O6 99.5(2) . .
O25 Cd2 O6 93.8(2) . .
O21 Cd2 O6 90.8(2) . .
O18 Cd2 O6 174.8(2) . .
O19 Cd2 O6 91.29(18) . .
O3 Ti1 O2 96.9(2) . .
O3 Ti1 O1 96.8(2) . .
O2 Ti1 O1 96.5(2) . .
O3 Ti1 O11 88.3(2) . .
O2 Ti1 O11 166.4(2) . .
O1 Ti1 O11 95.4(2) . .
O3 Ti1 O9 166.4(2) . .
O2 Ti1 O9 88.9(2) . .
O1 Ti1 O9 94.7(2) . .
O11 Ti1 O9 83.4(2) . .
O3 Ti1 O16 88.1(2) . .
O2 Ti1 O16 87.5(2) . .
O1 Ti1 O16 173.2(2) . .
O11 Ti1 O16 80.1(2) . .
O9 Ti1 O16 79.9(2) . .
O3 Ti1 Ti3 80.42(16) . .
O2 Ti1 Ti3 23.63(17) . .
O1 Ti1 Ti3 81.73(15) . .
O11 Ti1 Ti3 167.91(16) . .
O9 Ti1 Ti3 108.43(16) . .
O16 Ti1 Ti3 103.74(15) . .
O3 Ti1 Ti4 23.11(15) . .
O2 Ti1 Ti4 81.08(17) . .
O1 Ti1 Ti4 81.95(15) . .
O11 Ti1 Ti4 107.24(16) . .
O9 Ti1 Ti4 169.00(16) . .
O16 Ti1 Ti4 104.12(15) . .
Ti3 Ti1 Ti4 60.80(4) . .
O3 Ti1 Ti2 79.27(16) . .
O2 Ti1 Ti2 79.39(16) . .
O1 Ti1 Ti2 26.25(14) . .
O11 Ti1 Ti2 114.02(16) . .
O9 Ti1 Ti2 113.93(15) . .
O16 Ti1 Ti2 160.48(15) . .
Ti3 Ti1 Ti2 59.72(4) . .
Ti4 Ti1 Ti2 59.80(4) . .
O4 Ti2 O5 93.9(2) . .
O4 Ti2 O1 96.5(2) . .
O5 Ti2 O1 96.8(2) . .
O4 Ti2 O15 90.8(2) . .
O5 Ti2 O15 167.4(2) . .
O1 Ti2 O15 94.2(2) . .
O4 Ti2 O13 167.7(2) . .
O5 Ti2 O13 89.9(2) . .
O1 Ti2 O13 94.7(2) . .
O15 Ti2 O13 83.2(2) . .
O4 Ti2 O17 87.2(2) . .
O5 Ti2 O17 88.1(2) . .
O1 Ti2 O17 173.6(2) . .
O15 Ti2 O17 80.5(2) . .
O13 Ti2 O17 81.2(2) . .
O4 Ti2 Ti3 22.65(16) . .
O5 Ti2 Ti3 78.83(17) . .
O1 Ti2 Ti3 81.68(16) . .
O15 Ti2 Ti3 108.81(17) . .
O13 Ti2 Ti3 167.59(16) . .
O17 Ti2 Ti3 103.41(16) . .
O4 Ti2 Ti4 79.62(16) . .
O5 Ti2 Ti4 22.06(16) . .
O1 Ti2 Ti4 81.92(15) . .
O15 Ti2 Ti4 169.08(18) . .
O13 Ti2 Ti4 107.20(16) . .
O17 Ti2 Ti4 103.96(15) . .
Ti3 Ti2 Ti4 60.62(4) . .
O4 Ti2 Ti1 78.77(16) . .
O5 Ti2 Ti1 78.64(16) . .
O1 Ti2 Ti1 26.49(15) . .
O15 Ti2 Ti1 113.74(16) . .
O13 Ti2 Ti1 113.51(16) . .
O17 Ti2 Ti1 159.90(15) . .
Ti3 Ti2 Ti1 59.46(4) . .
Ti4 Ti2 Ti1 59.56(4) . .
O4 Ti3 O2 95.9(2) . .
O4 Ti3 O6 98.1(2) . .
O2 Ti3 O6 96.3(2) . .
O4 Ti3 O20 90.7(2) . .
O2 Ti3 O20 166.7(2) . .
O6 Ti3 O20 94.2(2) . .
O4 Ti3 O26 164.2(2) . .
O2 Ti3 O26 89.0(2) . .
O6 Ti3 O26 96.2(2) . .
O20 Ti3 O26 81.7(2) . .
O4 Ti3 O27 86.1(2) . .
O2 Ti3 O27 87.3(2) . .
O6 Ti3 O27 174.2(2) . .
O20 Ti3 O27 81.6(2) . .
O26 Ti3 O27 79.2(2) . .
O4 Ti3 Ti1 80.36(17) . .
O2 Ti3 Ti1 23.55(17) . .
O6 Ti3 Ti1 81.04(15) . .
O20 Ti3 Ti1 169.17(17) . .
O26 Ti3 Ti1 108.40(16) . .
O27 Ti3 Ti1 103.77(15) . .
O4 Ti3 Ti2 22.95(16) . .
O2 Ti3 Ti2 80.39(17) . .
O6 Ti3 Ti2 83.07(16) . .
O20 Ti3 Ti2 109.09(16) . .
O26 Ti3 Ti2 169.21(16) . .
O27 Ti3 Ti2 102.11(15) . .
Ti1 Ti3 Ti2 60.82(4) . .
O4 Ti3 Ti4 79.09(17) . .
O2 Ti3 Ti4 79.98(17) . .
O6 Ti3 Ti4 26.54(15) . .
O20 Ti3 Ti4 112.71(17) . .
O26 Ti3 Ti4 116.57(16) . .
O27 Ti3 Ti4 159.29(15) . .
Ti1 Ti3 Ti4 59.74(4) . .
Ti2 Ti3 Ti4 59.82(4) . .
O5 Ti4 O3 95.9(2) . .
O5 Ti4 O6 97.0(2) . .
O3 Ti4 O6 95.1(2) . .
O5 Ti4 O22 91.9(2) . .
O3 Ti4 O22 167.5(2) . .
O6 Ti4 O22 93.6(2) . .
O5 Ti4 O24 164.5(2) . .
O3 Ti4 O24 87.8(2) . .
O6 Ti4 O24 97.7(2) . .
O22 Ti4 O24 82.2(2) . .
O5 Ti4 O28 85.6(2) . .
O3 Ti4 O28 88.3(2) . .
O6 Ti4 O28 175.4(2) . .
O22 Ti4 O28 82.5(2) . .
O24 Ti4 O28 79.4(2) . .
O5 Ti4 Ti1 80.19(17) . .
O3 Ti4 Ti1 22.99(15) . .
O6 Ti4 Ti1 80.52(15) . .
O22 Ti4 Ti1 169.43(17) . .
O24 Ti4 Ti1 107.19(17) . .
O28 Ti4 Ti1 103.70(15) . .
O5 Ti4 Ti2 22.62(17) . .
O3 Ti4 Ti2 79.98(16) . .
O6 Ti4 Ti2 82.53(15) . .
O22 Ti4 Ti2 110.09(16) . .
O24 Ti4 Ti2 167.71(17) . .
O28 Ti4 Ti2 101.06(15) . .
Ti1 Ti4 Ti2 60.64(4) . .
O5 Ti4 Ti3 78.27(17) . .
O3 Ti4 Ti3 79.02(16) . .
O6 Ti4 Ti3 26.23(14) . .
O22 Ti4 Ti3 112.24(17) . .
O24 Ti4 Ti3 117.24(17) . .
O28 Ti4 Ti3 158.26(15) . .
Ti1 Ti4 Ti3 59.47(4) . .
Ti2 Ti4 Ti3 59.56(4) . .
Ti2 O1 Ti1 127.3(3) . .
Ti2 O1 Cd1 116.8(2) . .
Ti1 O1 Cd1 115.9(2) . .
Ti1 O2 Ti3 132.8(3) . .
Ti1 O3 Ti4 133.9(3) . .
Ti3 O4 Ti2 134.4(3) . .
Ti4 O5 Ti2 135.3(3) . .
Ti3 O6 Ti4 127.2(3) . .
Ti3 O6 Cd2 117.6(2) . .
Ti4 O6 Cd2 114.9(2) . .
C1 O7 C4 109.9(6) . .
C1 O7 Cd1 124.1(5) . .
C4 O7 Cd1 124.3(5) . .
C5 O8 Cd1 124.2(5) . .
C5 O9 Ti1 142.3(5) . .
C7 O10 Cd1 125.2(5) . .
C7 O11 Ti1 140.5(5) . .
C9 O12 Cd1 124.3(5) . .
C9 O13 Ti2 140.4(5) . .
C11 O14 Cd1 122.8(5) . .
C11 O15 Ti2 143.4(5) . .
C13 O16 C16 110.1(6) . .
C13 O16 Ti1 124.4(5) . .
C16 O16 Ti1 122.8(5) . .
C20 O17 C17 109.7(7) . .
C20 O17 Ti2 120.8(5) . .
C17 O17 Ti2 129.5(5) . .
C24 O18 C21 108.2(7) . .
C24 O18 Cd2 119.9(5) . .
C21 O18 Cd2 123.4(6) . .
C25 O19 Cd2 128.3(5) . .
C25 O20 Ti3 136.2(5) . .
C27 O21 Cd2 125.7(5) . .
C27 O22 Ti4 139.7(6) . .
C29 O23 Cd2 123.9(6) . .
C29 O24 Ti4 143.9(6) . .
C31 O25 Cd2 120.1(6) . .
C31 O26 Ti3 141.1(6) . .
C36 O27 C33 110.2(7) . .
C36 O27 Ti3 130.1(5) . .
C33 O27 Ti3 119.6(5) . .
C40 O28 C37 109.6(6) . .
C40 O28 Ti4 119.9(5) . .
C37 O28 Ti4 130.5(5) . .
O7 C1 C2 103.8(7) . .
O7 C1 H1A 111.0 . .
C2 C1 H1A 111.0 . .
O7 C1 H1B 111.0 . .
C2 C1 H1B 111.0 . .
H1A C1 H1B 109.0 . .
C3 C2 C1 102.3(8) . .
C3 C2 H2A 111.3 . .
C1 C2 H2A 111.3 . .
C3 C2 H2B 111.3 . .
C1 C2 H2B 111.3 . .
H2A C2 H2B 109.2 . .
C4 C3 C2 103.3(7) . .
C4 C3 H3A 111.1 . .
C2 C3 H3A 111.1 . .
C4 C3 H3B 111.1 . .
C2 C3 H3B 111.1 . .
H3A C3 H3B 109.1 . .
O7 C4 C3 105.4(7) . .
O7 C4 H4A 110.7 . .
C3 C4 H4A 110.7 . .
O7 C4 H4B 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
O8 C5 O9 128.3(8) . .
O8 C5 C6 116.6(6) . .
O9 C5 C6 115.0(7) . .
F2 C6 F3 109.3(7) . .
F2 C6 F1 108.2(7) . .
F3 C6 F1 107.1(7) . .
F2 C6 C5 109.2(7) . .
F3 C6 C5 112.4(7) . .
F1 C6 C5 110.5(7) . .
O10 C7 O11 130.0(7) . .
O10 C7 C8 115.6(7) . .
O11 C7 C8 114.4(7) . .
F6 C8 F5 108.0(7) . .
F6 C8 F4 106.7(6) . .
F5 C8 F4 107.1(6) . .
F6 C8 C7 109.7(7) . .
F5 C8 C7 113.1(7) . .
F4 C8 C7 112.0(6) . .
O12 C9 O13 130.2(8) . .
O12 C9 C10 114.9(7) . .
O13 C9 C10 114.7(7) . .
F8 C10 F9 108.1(8) . .
F8 C10 F7 107.3(8) . .
F9 C10 F7 107.3(8) . .
F8 C10 C9 109.8(7) . .
F9 C10 C9 112.0(7) . .
F7 C10 C9 112.1(7) . .
O14 C11 O15 129.8(7) . .
O14 C11 C12 116.7(7) . .
O15 C11 C12 113.2(7) . .
F10 C12 F12 108.8(7) . .
F10 C12 F11 107.5(7) . .
F12 C12 F11 106.5(7) . .
F10 C12 C11 112.3(7) . .
F12 C12 C11 110.3(7) . .
F11 C12 C11 111.3(7) . .
O16 C13 C14 103.5(7) . .
O16 C13 H13A 111.1 . .
C14 C13 H13A 111.1 . .
O16 C13 H13B 111.1 . .
C14 C13 H13B 111.1 . .
H13A C13 H13B 109.0 . .
C13 C14 C15 103.6(8) . .
C13 C14 H14A 111.0 . .
C15 C14 H14A 111.0 . .
C13 C14 H14B 111.0 . .
C15 C14 H14B 111.0 . .
H14A C14 H14B 109.0 . .
C14 C15 C16 103.1(8) . .
C14 C15 H15A 111.1 . .
C16 C15 H15A 111.1 . .
C14 C15 H15B 111.1 . .
C16 C15 H15B 111.1 . .
H15A C15 H15B 109.1 . .
O16 C16 C15 105.5(7) . .
O16 C16 H16A 110.6 . .
C15 C16 H16A 110.6 . .
O16 C16 H16B 110.6 . .
C15 C16 H16B 110.6 . .
H16A C16 H16B 108.8 . .
O17 C17 C18 106.2(8) . .
O17 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
O17 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C19 C18 C17 106.1(8) . .
C19 C18 H18A 110.5 . .
C17 C18 H18A 110.5 . .
C19 C18 H18B 110.5 . .
C17 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
C20 C19 C18 107.3(9) . .
C20 C19 H19A 110.3 . .
C18 C19 H19A 110.3 . .
C20 C19 H19B 110.3 . .
C18 C19 H19B 110.3 . .
H19A C19 H19B 108.5 . .
O17 C20 C19 107.1(9) . .
O17 C20 H20A 110.3 . .
C19 C20 H20A 110.3 . .
O17 C20 H20B 110.3 . .
C19 C20 H20B 110.3 . .
H20A C20 H20B 108.6 . .
O18 C21 C22 105.9(9) . .
O18 C21 H21A 110.6 . .
C22 C21 H21A 110.6 . .
O18 C21 H21B 110.6 . .
C22 C21 H21B 110.6 . .
H21A C21 H21B 108.7 . .
C23 C22 C21 106.1(10) . .
C23 C22 H22A 110.5 . .
C21 C22 H22A 110.5 . .
C23 C22 H22B 110.5 . .
C21 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
C22 C23 C24 108.5(11) . .
C22 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
C22 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
C23 C24 O18 104.0(9) . .
C23 C24 H24A 111.0 . .
O18 C24 H24A 111.0 . .
C23 C24 H24B 111.0 . .
O18 C24 H24B 111.0 . .
H24A C24 H24B 109.0 . .
O19 C25 O20 130.0(8) . .
O19 C25 C26 117.7(7) . .
O20 C25 C26 112.2(7) . .
F13 C26 F14 107.0(8) . .
F13 C26 F15 108.7(8) . .
F14 C26 F15 107.2(7) . .
F13 C26 C25 111.5(7) . .
F14 C26 C25 109.9(7) . .
F15 C26 C25 112.3(7) . .
O21 C27 O22 129.4(8) . .
O21 C27 C28 115.8(7) . .
O22 C27 C28 114.7(8) . .
F18 C28 F16 107.1(8) . .
F18 C28 F17 106.4(8) . .
F16 C28 F17 106.5(8) . .
F18 C28 C27 113.5(8) . .
F16 C28 C27 110.6(7) . .
F17 C28 C27 112.2(7) . .
O23 C29 O24 128.2(8) . .
O23 C29 C30 116.8(7) . .
O24 C29 C30 114.9(7) . .
F21 C30 F19 107.1(7) . .
F21 C30 F20 107.4(7) . .
F19 C30 F20 107.5(7) . .
F21 C30 C29 111.8(7) . .
F19 C30 C29 113.3(7) . .
F20 C30 C29 109.5(7) . .
O25 C31 O26 129.4(9) . .
O25 C31 C32 116.1(7) . .
O26 C31 C32 114.5(8) . .
F23 C32 F22 106.5(9) . .
F23 C32 F24 109.0(9) . .
F22 C32 F24 104.1(9) . .
F23 C32 C31 110.9(9) . .
F22 C32 C31 114.3(8) . .
F24 C32 C31 111.6(8) . .
O27 C33 C34 106.0(8) . .
O27 C33 H33A 110.5 . .
C34 C33 H33A 110.5 . .
O27 C33 H33B 110.5 . .
C34 C33 H33B 110.5 . .
H33A C33 H33B 108.7 . .
C33 C34 C35 106.1(8) . .
C33 C34 H34A 110.5 . .
C35 C34 H34A 110.5 . .
C33 C34 H34B 110.5 . .
C35 C34 H34B 110.5 . .
H34A C34 H34B 108.7 . .
C34 C35 C36 105.8(8) . .
C34 C35 H35A 110.6 . .
C36 C35 H35A 110.6 . .
C34 C35 H35B 110.6 . .
C36 C35 H35B 110.6 . .
H35A C35 H35B 108.7 . .
O27 C36 C35 107.1(7) . .
O27 C36 H36A 110.3 . .
C35 C36 H36A 110.3 . .
O27 C36 H36B 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
O28 C37 C38 105.0(7) . .
O28 C37 H37A 110.7 . .
C38 C37 H37A 110.7 . .
O28 C37 H37B 110.7 . .
C38 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C37 C38 C39 104.2(7) . .
C37 C38 H38A 110.9 . .
C39 C38 H38A 110.9 . .
C37 C38 H38B 110.9 . .
C39 C38 H38B 110.9 . .
H38A C38 H38B 108.9 . .
C40 C39 C38 102.1(7) . .
C40 C39 H39A 111.4 . .
C38 C39 H39A 111.4 . .
C40 C39 H39B 111.4 . .
C38 C39 H39B 111.4 . .
H39A C39 H39B 109.2 . .
O28 C40 C39 105.3(7) . .
O28 C40 H40A 110.7 . .
C39 C40 H40A 110.7 . .
O28 C40 H40B 110.7 . .
C39 C40 H40B 110.7 . .
H40A C40 H40B 108.8 . .
C41 O29 C44 107.7(8) . .
O29 C41 C42 105.5(9) . .
O29 C41 H41A 110.6 . .
C42 C41 H41A 110.6 . .
O29 C41 H41B 110.6 . .
C42 C41 H41B 110.6 . .
H41A C41 H41B 108.8 . .
C43 C42 C41 100.9(10) . .
C43 C42 H42A 111.6 . .
C41 C42 H42A 111.6 . .
C43 C42 H42B 111.6 . .
C41 C42 H42B 111.6 . .
H42A C42 H42B 109.4 . .
C44 C43 C42 101.1(10) . .
C44 C43 H43A 111.6 . .
C42 C43 H43A 111.6 . .
C44 C43 H43B 111.6 . .
C42 C43 H43B 111.6 . .
H43A C43 H43B 109.4 . .
O29 C44 C43 107.3(9) . .
O29 C44 H44A 110.2 . .
C43 C44 H44A 110.2 . .
O29 C44 H44B 110.2 . .
C43 C44 H44B 110.2 . .
H44A C44 H44B 108.5 . .
C45 O30 C48 106.9(18) . .
O30 C45 C46 109.4(18) . .
O30 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O30 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
C47 C46 C45 101.1(18) . .
C47 C46 H46A 111.5 . .
C45 C46 H46A 111.5 . .
C47 C46 H46B 111.5 . .
C45 C46 H46B 111.5 . .
H46A C46 H46B 109.4 . .
C48 C47 C46 103(2) . .
C48 C47 H47A 111.1 . .
C46 C47 H47A 111.1 . .
C48 C47 H47B 111.1 . .
C46 C47 H47B 111.1 . .
H47A C47 H47B 109.0 . .
O30 C48 C47 106.7(19) . .
O30 C48 H48A 110.4 . .
C47 C48 H48A 110.4 . .
O30 C48 H48B 110.4 . .
C47 C48 H48B 110.4 . .
H48A C48 H48B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.238(6) .
Cd1 O14 2.257(6) .
Cd1 O12 2.258(6) .
Cd1 O10 2.260(5) .
Cd1 O7 2.288(5) .
Cd1 O1 2.301(5) .
Cd2 O23 2.247(7) .
Cd2 O25 2.255(6) .
Cd2 O21 2.259(6) .
Cd2 O18 2.282(5) .
Cd2 O19 2.289(6) .
Cd2 O6 2.292(5) .
Ti1 O3 1.810(5) .
Ti1 O2 1.814(5) .
Ti1 O1 1.892(5) .
Ti1 O11 2.091(5) .
Ti1 O9 2.094(6) .
Ti1 O16 2.143(5) .
Ti1 Ti3 3.3305(18) .
Ti1 Ti4 3.3398(18) .
Ti1 Ti2 3.3764(18) .
Ti2 O4 1.823(5) .
Ti2 O5 1.832(5) .
Ti2 O1 1.876(5) .
Ti2 O15 2.079(5) .
Ti2 O13 2.094(6) .
Ti2 O17 2.150(5) .
Ti2 Ti3 3.3395(19) .
Ti2 Ti4 3.3482(18) .
Ti3 O4 1.800(5) .
Ti3 O2 1.820(5) .
Ti3 O6 1.873(5) .
Ti3 O20 2.092(5) .
Ti3 O26 2.116(6) .
Ti3 O27 2.155(6) .
Ti3 Ti4 3.375(2) .
Ti4 O5 1.788(5) .
Ti4 O3 1.819(5) .
Ti4 O6 1.894(5) .
Ti4 O22 2.084(6) .
Ti4 O24 2.100(5) .
Ti4 O28 2.138(5) .
F1 C6 1.333(9) .
F2 C6 1.313(10) .
F3 C6 1.321(10) .
F4 C8 1.341(9) .
F5 C8 1.326(9) .
F6 C8 1.319(10) .
F7 C10 1.329(10) .
F8 C10 1.319(11) .
F9 C10 1.324(11) .
F10 C12 1.317(10) .
F11 C12 1.342(10) .
F12 C12 1.327(11) .
F13 C26 1.303(11) .
F14 C26 1.317(11) .
F15 C26 1.325(10) .
F16 C28 1.320(11) .
F17 C28 1.322(11) .
F18 C28 1.316(10) .
F19 C30 1.329(10) .
F20 C30 1.333(10) .
F21 C30 1.327(9) .
F22 C32 1.308(11) .
F23 C32 1.297(11) .
F24 C32 1.309(11) .
O7 C1 1.440(11) .
O7 C4 1.462(9) .
O8 C5 1.236(9) .
O9 C5 1.266(9) .
O10 C7 1.225(9) .
O11 C7 1.249(9) .
O12 C9 1.232(10) .
O13 C9 1.241(9) .
O14 C11 1.216(9) .
O15 C11 1.257(9) .
O16 C13 1.450(10) .
O16 C16 1.461(11) .
O17 C20 1.439(10) .
O17 C17 1.441(10) .
O18 C24 1.445(11) .
O18 C21 1.447(13) .
O19 C25 1.221(10) .
O20 C25 1.258(9) .
O21 C27 1.239(10) .
O22 C27 1.244(9) .
O23 C29 1.213(10) .
O24 C29 1.251(9) .
O25 C31 1.244(11) .
O26 C31 1.255(10) .
O27 C36 1.423(11) .
O27 C33 1.446(10) .
O28 C40 1.443(9) .
O28 C37 1.463(10) .
C1 C2 1.516(12) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.507(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.502(12) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.543(12) .
C7 C8 1.541(11) .
C9 C10 1.549(12) .
C11 C12 1.553(10) .
C13 C14 1.501(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.509(15) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.514(13) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.479(13) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.465(16) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.445(14) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.479(17) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.415(18) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.441(14) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.550(11) .
C27 C28 1.525(12) .
C29 C30 1.543(11) .
C31 C32 1.543(13) .
C33 C34 1.478(14) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.480(13) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.495(13) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.508(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.517(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.490(12) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
O29 C41 1.421(12) .
O29 C44 1.463(12) .
C41 C42 1.541(17) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.512(17) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.502(15) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O30 C45 1.43(2) .
O30 C48 1.44(2) .
C45 C46 1.52(2) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.50(2) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.49(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
