#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:25:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026352.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_7026352
loop_
_publ_author_name
'Ji, Changchun'
'Huang, Liangfang'
'Li, Jing'
'Zheng, Hegen'
'Li, Yizhi'
'Guo, Zijian'
_publ_section_title
;
 Solvothermal syntheses, structures, and physical properties of four new
 coordination compounds constructed from a bent dicarboxylate ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8240
_journal_page_last               8247
_journal_paper_doi               10.1039/c0dt00352b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C34 H20 Cd3 F12 O11, H2 O'
_chemical_formula_sum            'C34 H22 Cd3 F12 O12'
_chemical_formula_weight         1187.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.432(2)
_cell_angle_beta                 94.761(3)
_cell_angle_gamma                102.521(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5227(15)
_cell_length_b                   14.626(2)
_cell_length_c                   18.9971(18)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.062
_cell_measurement_theta_min      2.347
_cell_volume                     1974.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10708
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                5653
_reflns_number_total             7575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00352b.txt
_cod_data_source_block           80520bm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7026352
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6059(9) 0.7190(4) 0.1331(3) 0.0328(13) Uani 1 1 d .
C2 C 0.5371(8) 0.8044(4) 0.1406(3) 0.0288(12) Uani 1 1 d .
C3 C 0.6180(8) 0.8898(4) 0.1893(3) 0.0354(14) Uani 1 1 d .
H3 H 0.7277 0.8955 0.2182 0.043 Uiso 1 1 calc R
C4 C 0.5387(8) 0.9687(4) 0.1964(3) 0.0304(12) Uani 1 1 d .
H4 H 0.5967 1.0263 0.2297 0.036 Uiso 1 1 calc R
C5 C 0.3744(8) 0.9622(4) 0.1546(3) 0.0297(12) Uani 1 1 d .
C6 C 0.2911(8) 0.8777(4) 0.1079(3) 0.0321(13) Uani 1 1 d .
H6 H 0.1786 0.8716 0.0808 0.038 Uiso 1 1 calc R
C7 C 0.3722(9) 0.7982(4) 0.0996(3) 0.0376(14) Uani 1 1 d .
H7 H 0.3140 0.7409 0.0660 0.045 Uiso 1 1 calc R
C8 C 0.2910(8) 1.0530(4) 0.1655(3) 0.0307(12) Uani 1 1 d .
C9 C 0.4262(8) 1.1408(4) 0.1525(3) 0.0297(12) Uani 1 1 d .
C10 C 0.3965(8) 1.2351(4) 0.1769(4) 0.0336(13) Uani 1 1 d .
H10 H 0.3068 1.2439 0.2068 0.040 Uiso 1 1 calc R
C11 C 0.4969(8) 1.3116(4) 0.1571(3) 0.0273(12) Uani 1 1 d .
H11 H 0.4791 1.3728 0.1751 0.033 Uiso 1 1 calc R
C12 C 0.6279(8) 1.2996(4) 0.1098(3) 0.0319(13) Uani 1 1 d .
C13 C 0.6632(9) 1.2098(4) 0.0882(3) 0.0339(13) Uani 1 1 d .
H13 H 0.7566 1.2020 0.0600 0.041 Uiso 1 1 calc R
C14 C 0.5597(8) 1.1304(4) 0.1084(3) 0.0293(12) Uani 1 1 d .
H14 H 0.5816 1.0697 0.0919 0.035 Uiso 1 1 calc R
C15 C 0.7254(8) 1.3807(4) 0.0803(3) 0.0284(12) Uani 1 1 d .
C16 C 0.1214(9) 1.0333(4) 0.1055(4) 0.0375(14) Uani 1 1 d .
C17 C 0.2330(10) 1.0669(5) 0.2412(3) 0.0392(15) Uani 1 1 d .
C18 C 0.5313(8) 0.6331(4) 0.2797(3) 0.0309(12) Uani 1 1 d .
C19 C 0.6651(5) 0.6775(2) 0.34805(18) 0.0374(15) Uani 1 1 d G
C20 C 0.7052(6) 0.7750(2) 0.3825(2) 0.0389(15) Uani 1 1 d G
H20 H 0.6436 0.8157 0.3647 0.047 Uiso 1 1 calc R
C21 C 0.8375(6) 0.81156(19) 0.4436(2) 0.0410(15) Uani 1 1 d G
H21 H 0.8644 0.8768 0.4666 0.049 Uiso 1 1 calc R
C22 C 0.9297(5) 0.7507(3) 0.47013(18) 0.0327(13) Uani 1 1 d G
C23 C 0.8896(5) 0.6532(2) 0.4357(2) 0.0374(14) Uani 1 1 d G
H23 H 0.9512 0.6124 0.4534 0.045 Uiso 1 1 calc R
C24 C 0.7573(6) 0.61656(19) 0.37462(19) 0.0331(13) Uani 1 1 d G
H24 H 0.7304 0.5513 0.3516 0.040 Uiso 1 1 calc R
C25 C 1.0870(9) 0.7896(5) 0.5341(4) 0.0409(15) Uani 1 1 d .
C26 C 1.0624(5) 0.7276(3) 0.5917(2) 0.0411(15) Uani 1 1 d G
C27 C 1.2080(4) 0.7058(3) 0.6294(2) 0.0386(14) Uani 1 1 d G
H27 H 1.3273 0.7270 0.6198 0.046 Uiso 1 1 calc R
C28 C 1.1753(4) 0.6524(3) 0.6813(2) 0.0325(13) Uani 1 1 d G
H28 H 1.2727 0.6378 0.7065 0.039 Uiso 1 1 calc R
C29 C 0.9970(5) 0.6208(3) 0.69556(19) 0.0326(13) Uani 1 1 d G
C30 C 0.8514(4) 0.6426(3) 0.6579(2) 0.0394(14) Uani 1 1 d G
H30 H 0.7321 0.6214 0.6675 0.047 Uiso 1 1 calc R
C31 C 0.8841(4) 0.6960(3) 0.6060(2) 0.0352(13) Uani 1 1 d G
H31 H 0.7867 0.7106 0.5808 0.042 Uiso 1 1 calc R
C32 C 0.9633(8) 0.5625(4) 0.7509(3) 0.0332(13) Uani 1 1 d .
C33 C 1.1017(10) 0.8941(5) 0.5769(4) 0.0425(16) Uani 1 1 d .
C34 C 1.2720(9) 0.7865(5) 0.5001(4) 0.0398(15) Uani 1 1 d .
Cd1 Cd -0.16237(6) 0.59117(3) 0.18382(2) 0.03135(12) Uani 1 1 d .
Cd2 Cd 0.0000 0.5000 0.0000 0.02941(14) Uani 1 2 d S
Cd3 Cd 0.29002(6) 0.54307(3) 0.15724(2) 0.03456(12) Uani 1 1 d .
Cd4 Cd 0.5000 0.5000 0.0000 0.03077(15) Uani 1 2 d S
F1 F 0.0511(5) 1.1109(3) 0.1108(2) 0.0458(9) Uani 1 1 d .
F2 F 0.1632(5) 1.0100(3) 0.0405(2) 0.0444(9) Uani 1 1 d .
F3 F -0.0190(5) 0.9636(3) 0.1150(2) 0.0429(9) Uani 1 1 d .
F4 F 0.1069(5) 1.1215(3) 0.2486(2) 0.0409(8) Uani 1 1 d .
F5 F 0.3726(5) 1.1094(2) 0.29206(18) 0.0386(8) Uani 1 1 d .
F6 F 0.1461(5) 0.9836(3) 0.2552(2) 0.0442(9) Uani 1 1 d .
F7 F 0.9391(5) 0.9046(3) 0.59494(19) 0.0428(9) Uani 1 1 d .
F8 F 1.2163(5) 0.9197(3) 0.6374(2) 0.0450(9) Uani 1 1 d .
F9 F 1.1568(5) 0.9573(3) 0.53608(19) 0.0413(8) Uani 1 1 d .
F10 F 1.2721(5) 0.8257(3) 0.44364(19) 0.0479(10) Uani 1 1 d .
F11 F 1.4213(5) 0.8354(3) 0.5461(2) 0.0446(9) Uani 1 1 d .
F12 F 1.2869(5) 0.6980(3) 0.4776(2) 0.0445(9) Uani 1 1 d .
O1 O 0.5095(6) 0.6377(3) 0.0942(2) 0.0383(10) Uani 1 1 d .
O2 O 0.7643(6) 0.7264(3) 0.1657(2) 0.0333(9) Uani 1 1 d .
O3 O 0.6648(6) 1.4575(3) 0.0922(2) 0.0303(9) Uani 1 1 d .
O4 O 0.8553(6) 1.3715(3) 0.0476(2) 0.0330(9) Uani 1 1 d .
O5 O 0.3961(5) 0.6701(3) 0.2692(2) 0.0345(9) Uani 1 1 d .
O6 O 0.5649(5) 0.5686(3) 0.2327(2) 0.0339(9) Uani 1 1 d .
O7 O 0.8175(7) 0.5603(3) 0.7791(3) 0.0457(11) Uani 1 1 d .
O8 O 1.0864(6) 0.5203(3) 0.7647(2) 0.0417(10) Uani 1 1 d .
O9 O 0.2509(6) 0.4525(3) 0.0442(2) 0.0360(9) Uani 1 1 d .
H9A H 0.2267 0.3925 0.0427 0.043 Uiso 1 1 d R
O10 O 0.0609(6) 0.5982(3) 0.1139(2) 0.0318(9) Uani 1 1 d .
H10B H 0.1560 0.6448 0.1258 0.038 Uiso 1 1 d R
O11 O 0.0522(6) 0.7129(3) 0.2747(2) 0.0400(10) Uani 1 1 d .
H11C H 0.1420 0.7189 0.2503 0.048 Uiso 1 1 d R
H11A H 0.1039 0.6963 0.3098 0.048 Uiso 1 1 d R
O1W O 0.1288(12) 0.2526(6) 0.0120(5) 0.045(2) Uani 0.50 1 d P
H1X H 0.1578 0.2243 0.0444 0.054 Uiso 0.50 1 d PR
H1Y H 0.0138 0.2487 0.0080 0.054 Uiso 0.50 1 d PR
O2W O 0.5173(14) 0.5084(7) 0.4699(5) 0.049(2) Uani 0.50 1 d P
H2X H 0.5604 0.4586 0.4642 0.059 Uiso 0.50 1 d PR
H2Y H 0.4045 0.4931 0.4754 0.059 Uiso 0.50 1 d PR
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'
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
O2 C1 O1 121.1(5) . .
O2 C1 C2 118.2(5) . .
O1 C1 C2 120.7(6) . .
C3 C2 C7 117.8(5) . .
C3 C2 C1 124.0(6) . .
C7 C2 C1 118.1(5) . .
C2 C3 C4 121.1(5) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 120.8(5) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 118.6(5) . .
C6 C5 C8 122.9(5) . .
C4 C5 C8 118.5(5) . .
C5 C6 C7 120.8(6) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C2 C7 C6 120.9(5) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C17 C8 C9 114.8(5) . .
C17 C8 C16 111.1(5) . .
C9 C8 C16 104.4(4) . .
C17 C8 C5 106.0(5) . .
C9 C8 C5 111.4(5) . .
C16 C8 C5 109.2(5) . .
C14 C9 C10 118.0(5) . .
C14 C9 C8 121.6(5) . .
C10 C9 C8 119.7(5) . .
C11 C10 C9 120.9(5) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.0(5) . .
C13 C12 C15 119.4(6) . .
C11 C12 C15 121.7(5) . .
C12 C13 C14 120.5(6) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C9 C14 C13 120.8(5) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
O4 C15 O3 124.0(5) . .
O4 C15 C12 119.7(5) . .
O3 C15 C12 116.4(5) . .
F2 C16 F1 108.2(5) . .
F2 C16 F3 109.6(5) . .
F1 C16 F3 104.1(5) . .
F2 C16 C8 112.3(5) . .
F1 C16 C8 111.1(5) . .
F3 C16 C8 111.2(5) . .
F5 C17 F6 109.1(5) . .
F5 C17 F4 107.6(5) . .
F6 C17 F4 103.7(5) . .
F5 C17 C8 112.0(5) . .
F6 C17 C8 112.6(5) . .
F4 C17 C8 111.5(5) . .
O6 C18 O5 122.1(5) . .
O6 C18 C19 119.3(5) . .
O5 C18 C19 118.2(5) . .
O6 C18 Cd3 58.7(3) . .
O5 C18 Cd3 64.2(3) . .
C19 C18 Cd3 176.8(4) . .
C20 C19 C24 120.0 . .
C20 C19 C18 123.4(3) . .
C24 C19 C18 116.5(3) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C25 118.3(3) . .
C21 C22 C25 121.6(3) . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C22 C25 C33 114.7(5) . .
C22 C25 C26 111.1(4) . .
C33 C25 C26 105.2(5) . .
C22 C25 C34 106.4(5) . .
C33 C25 C34 108.2(5) . .
C26 C25 C34 111.3(5) . .
C27 C26 C31 120.0 . .
C27 C26 C25 123.5(3) . .
C31 C26 C25 116.5(3) . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 C32 119.5(3) . .
C30 C29 C32 120.5(3) . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31 120.0 . .
C26 C31 H31 120.0 . .
O7 C32 O8 126.5(6) . .
O7 C32 C29 117.8(5) . .
O8 C32 C29 115.7(5) . .
F8 C33 F7 106.9(5) . .
F8 C33 F9 107.9(5) . .
F7 C33 F9 107.3(5) . .
F8 C33 C25 113.1(6) . .
F7 C33 C25 110.5(5) . .
F9 C33 C25 110.9(5) . .
F12 C34 F10 108.0(6) . .
F12 C34 F11 108.0(6) . .
F10 C34 F11 106.9(5) . .
F12 C34 C25 111.3(5) . .
F10 C34 C25 109.1(6) . .
F11 C34 C25 113.2(5) . .
O8 Cd1 O10 95.65(16) 2_666 .
O8 Cd1 O2 163.27(16) 2_666 1_455
O10 Cd1 O2 94.75(15) . 1_455
O8 Cd1 O6 88.78(16) 2_666 1_455
O10 Cd1 O6 167.56(14) . 1_455
O2 Cd1 O6 83.79(15) 1_455 1_455
O8 Cd1 O3 84.39(14) 2_666 1_445
O10 Cd1 O3 87.31(15) . 1_445
O2 Cd1 O3 109.18(14) 1_455 1_445
O6 Cd1 O3 81.54(14) 1_455 1_445
O8 Cd1 O11 89.16(16) 2_666 .
O10 Cd1 O11 86.50(15) . .
O2 Cd1 O11 78.43(14) 1_455 .
O6 Cd1 O11 105.23(14) 1_455 .
O3 Cd1 O11 170.58(14) 1_445 .
O10 Cd2 O10 180.0(3) . 2_565
O10 Cd2 O9 99.45(15) . 2_565
O10 Cd2 O9 80.55(15) 2_565 2_565
O10 Cd2 O9 80.55(15) . .
O10 Cd2 O9 99.45(15) 2_565 .
O9 Cd2 O9 180.0(2) 2_565 .
O10 Cd2 O4 90.46(14) . 2_675
O10 Cd2 O4 89.54(14) 2_565 2_675
O9 Cd2 O4 79.09(15) 2_565 2_675
O9 Cd2 O4 100.91(15) . 2_675
O10 Cd2 O4 89.54(14) . 1_445
O10 Cd2 O4 90.46(14) 2_565 1_445
O9 Cd2 O4 100.91(15) 2_565 1_445
O9 Cd2 O4 79.09(15) . 1_445
O4 Cd2 O4 180.00(16) 2_675 1_445
O10 Cd2 Cd3 40.28(10) . .
O10 Cd2 Cd3 139.72(10) 2_565 .
O9 Cd2 Cd3 139.61(11) 2_565 .
O9 Cd2 Cd3 40.39(11) . .
O4 Cd2 Cd3 99.86(10) 2_675 .
O4 Cd2 Cd3 80.14(10) 1_445 .
O10 Cd2 Cd3 139.72(10) . 2_565
O10 Cd2 Cd3 40.28(10) 2_565 2_565
O9 Cd2 Cd3 40.39(11) 2_565 2_565
O9 Cd2 Cd3 139.61(11) . 2_565
O4 Cd2 Cd3 80.14(10) 2_675 2_565
O4 Cd2 Cd3 99.86(10) 1_445 2_565
Cd3 Cd2 Cd3 180.000(16) . 2_565
O7 Cd3 O10 109.15(17) 2_666 .
O7 Cd3 O9 103.62(17) 2_666 .
O10 Cd3 O9 83.36(15) . .
O7 Cd3 O6 84.41(17) 2_666 .
O10 Cd3 O6 150.41(14) . .
O9 Cd3 O6 119.86(15) . .
O7 Cd3 O5 90.28(16) 2_666 .
O10 Cd3 O5 97.95(14) . .
O9 Cd3 O5 164.84(15) . .
O6 Cd3 O5 54.70(14) . .
O7 Cd3 O1 159.41(17) 2_666 .
O10 Cd3 O1 91.28(15) . .
O9 Cd3 O1 75.54(15) . .
O6 Cd3 O1 78.59(15) . .
O5 Cd3 O1 89.32(14) . .
O7 Cd3 C18 84.54(18) 2_666 .
O10 Cd3 C18 125.61(17) . .
O9 Cd3 C18 146.04(17) . .
O6 Cd3 C18 26.99(16) . .
O5 Cd3 C18 27.92(16) . .
O1 Cd3 C18 85.51(16) . .
O7 Cd3 Cd2 109.61(13) 2_666 .
O10 Cd3 Cd2 41.35(10) . .
O9 Cd3 Cd2 42.14(11) . .
O6 Cd3 Cd2 158.36(11) . .
O5 Cd3 Cd2 138.19(10) . .
O1 Cd3 Cd2 83.86(11) . .
C18 Cd3 Cd2 162.73(13) . .
O7 Cd3 H10B 126.0 2_666 .
O10 Cd3 H10B 22.4 . .
O9 Cd3 H10B 93.2 . .
O6 Cd3 H10B 129.7 . .
O5 Cd3 H10B 83.2 . .
O1 Cd3 H10B 74.3 . .
C18 Cd3 H10B 108.7 . .
Cd2 Cd3 H10B 55.2 . .
O9 Cd4 O9 180.0 2_665 .
O9 Cd4 O3 89.15(15) 2_665 2_675
O9 Cd4 O3 90.85(15) . 2_675
O9 Cd4 O3 90.85(15) 2_665 1_545
O9 Cd4 O3 89.15(15) . 1_545
O3 Cd4 O3 180.00(18) 2_675 1_545
O9 Cd4 O1 101.01(15) 2_665 .
O9 Cd4 O1 78.99(15) . .
O3 Cd4 O1 97.55(15) 2_675 .
O3 Cd4 O1 82.45(15) 1_545 .
O9 Cd4 O1 78.99(15) 2_665 2_665
O9 Cd4 O1 101.01(15) . 2_665
O3 Cd4 O1 82.45(15) 2_675 2_665
O3 Cd4 O1 97.55(15) 1_545 2_665
O1 Cd4 O1 180.0(3) . 2_665
C1 O1 Cd4 146.7(4) . .
C1 O1 Cd3 115.7(4) . .
Cd4 O1 Cd3 92.29(14) . .
C1 O2 Cd1 118.1(3) . 1_655
C15 O3 Cd4 121.9(3) . 1_565
C15 O3 Cd1 117.4(3) . 1_665
Cd4 O3 Cd1 113.75(15) 1_565 1_665
C15 O4 Cd2 118.4(4) . 1_665
C18 O5 Cd3 87.9(3) . .
C18 O6 Cd1 121.3(4) . 1_655
C18 O6 Cd3 94.4(3) . .
Cd1 O6 Cd3 119.02(18) 1_655 .
C32 O7 Cd3 124.1(4) . 2_666
C32 O8 Cd1 146.3(4) . 2_666
Cd4 O9 Cd3 105.83(16) . .
Cd4 O9 Cd2 114.94(18) . .
Cd3 O9 Cd2 97.46(17) . .
Cd4 O9 H9A 112.6 . .
Cd3 O9 H9A 112.5 . .
Cd2 O9 H9A 112.4 . .
Cd1 O10 Cd3 111.34(17) . .
Cd1 O10 Cd2 118.05(17) . .
Cd3 O10 Cd2 98.37(15) . .
Cd1 O10 H10B 120.0 . .
Cd3 O10 H10B 72.3 . .
Cd2 O10 H10B 120.4 . .
Cd1 O11 H11C 97.5 . .
Cd1 O11 H11A 118.6 . .
H11C O11 H11A 97.8 . .
H1X O1W H1Y 109.5 . .
O2W O2W H2X 85.3 2_666 .
O2W O2W H2Y 63.3 2_666 .
H2X O2W H2Y 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.269(7) .
C1 O1 1.282(7) .
C1 C2 1.438(8) .
C2 C3 1.366(8) .
C2 C7 1.383(9) .
C3 C4 1.396(8) .
C3 H3 0.9300 .
C4 C5 1.386(8) .
C4 H4 0.9300 .
C5 C6 1.343(8) .
C5 C8 1.571(8) .
C6 C7 1.412(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C17 1.522(8) .
C8 C9 1.535(8) .
C8 C16 1.571(8) .
C9 C14 1.372(8) .
C9 C10 1.429(8) .
C10 C11 1.352(8) .
C10 H10 0.9300 .
C11 C12 1.402(8) .
C11 H11 0.9300 .
C12 C13 1.378(9) .
C12 C15 1.496(8) .
C13 C14 1.397(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O4 1.217(7) .
C15 O3 1.284(7) .
C16 F2 1.293(8) .
C16 F1 1.342(7) .
C16 F3 1.352(7) .
C17 F5 1.309(8) .
C17 F6 1.344(7) .
C17 F4 1.363(7) .
C18 O6 1.236(7) .
C18 O5 1.273(7) .
C18 C19 1.503(6) .
C18 Cd3 2.717(5) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 C25 1.540(6) .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C33 1.544(9) .
C25 C26 1.564(7) .
C25 C34 1.587(10) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 C32 1.495(6) .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O7 1.257(8) .
C32 O8 1.258(8) .
C33 F8 1.310(7) .
C33 F7 1.329(8) .
C33 F9 1.349(7) .
C34 F12 1.305(8) .
C34 F10 1.321(7) .
C34 F11 1.325(7) .
Cd1 O8 2.223(4) 2_666
Cd1 O10 2.225(4) .
Cd1 O2 2.252(4) 1_455
Cd1 O6 2.310(4) 1_455
Cd1 O3 2.366(4) 1_445
Cd1 O11 2.392(4) .
Cd2 O10 2.273(4) .
Cd2 O10 2.273(4) 2_565
Cd2 O9 2.304(4) 2_565
Cd2 O9 2.304(4) .
Cd2 O4 2.354(4) 2_675
Cd2 O4 2.354(4) 1_445
Cd2 Cd3 3.4047(5) .
Cd2 Cd3 3.4047(5) 2_565
Cd3 O7 2.196(4) 2_666
Cd3 O10 2.225(4) .
Cd3 O9 2.225(4) .
Cd3 O6 2.327(4) .
Cd3 O5 2.447(4) .
Cd3 O1 2.474(4) .
Cd3 H10B 2.1264 .
Cd4 O9 2.156(4) 2_665
Cd4 O9 2.156(4) .
Cd4 O3 2.331(4) 2_675
Cd4 O3 2.331(4) 1_545
Cd4 O1 2.372(4) .
Cd4 O1 2.372(4) 2_665
O2 Cd1 2.252(4) 1_655
O3 Cd4 2.331(4) 1_565
O3 Cd1 2.366(4) 1_665
O4 Cd2 2.354(4) 1_665
O6 Cd1 2.310(4) 1_655
O7 Cd3 2.196(4) 2_666
O8 Cd1 2.223(4) 2_666
O9 H9A 0.8499 .
O10 H10B 0.8500 .
O11 H11C 0.8501 .
O11 H11A 0.8500 .
O1W H1X 0.8500 .
O1W H1Y 0.8499 .
O2W O2W 1.255(19) 2_666
O2W H2X 0.8500 .
O2W H2Y 0.8500 .
