#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211026.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_7211026
loop_
_publ_author_name
'Chen, Sheng-Chun'
'Zhang, Zhi-Hui'
'Huang, Kun-Lin'
'Luo, Hai-Kun'
'He, Ming-Yang'
'Du, Miao'
'Chen, Qun'
_publ_section_title
;
 Alkali-metal-regulated construction of superhydrophilic ZnII and CdII
 coordination polymers with perhalogenated terephthalate ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9613
_journal_paper_doi               10.1039/c3ce41108g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C64 H54 Cd8 F32 O59'
_chemical_formula_weight         3274.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.580(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.426(3)
_cell_length_b                   47.197(8)
_cell_length_c                   7.0539(13)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.12
_cell_volume                     4578.4(15)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13993
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.6674
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.371
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0556
_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)+(0.0517P)²+28.6747P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3061
_reflns_number_total             4513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41108g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7211026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2422(6) 0.77771(14) 0.2585(14) 0.030(3) Uani 1 1 d G
C2 C 0.3261(5) 0.76381(17) 0.3689(13) 0.035(3) Uani 1 1 d GD
C3 C 0.3300(5) 0.73438(17) 0.3691(13) 0.033(3) Uani 1 1 d GD
C4 C 0.2499(6) 0.71885(14) 0.2588(13) 0.026(3) Uani 1 1 d G
C5 C 0.1660(5) 0.73276(18) 0.1485(12) 0.033(3) Uani 1 1 d GD
C6 C 0.1622(5) 0.76218(18) 0.1483(13) 0.038(4) Uani 1 1 d GD
C7 C 0.2454(11) 0.8079(3) 0.237(2) 0.032(3) Uani 1 1 d .
C8 C 0.2545(11) 0.6873(3) 0.269(2) 0.035(4) Uani 1 1 d .
C9 C 0.5000 0.9392(4) 0.2500 0.028(4) Uani 1 2 d S
C10 C 0.5000 0.9701(4) 0.2500 0.025(4) Uani 1 2 d S
C11 C 0.5818(9) 0.9866(2) 0.2393(17) 0.017(2) Uani 1 1 d .
C12 C 0.5832(9) 1.0147(2) 0.2414(17) 0.017(2) Uani 1 1 d .
C13 C 0.5000 1.0301(4) 0.2500 0.032(5) Uani 1 2 d S
C14 C 0.5000 1.0608(4) 0.2500 0.032(5) Uani 1 2 d S
C15 C 0.0000 0.9441(4) 0.2500 0.028(4) Uani 1 2 d S
C16 C 0.0000 0.9742(4) 0.2500 0.027(4) Uani 1 2 d S
C17 C 0.0841(9) 0.9900(2) 0.3465(17) 0.018(2) Uani 1 1 d .
C18 C 0.0826(10) 1.0196(3) 0.3477(18) 0.024(3) Uani 1 1 d .
C19 C 0.0000 1.0351(4) 0.2500 0.036(5) Uani 1 2 d S
C20 C 0.0000 1.0644(4) 0.2500 0.041(6) Uani 1 2 d S
Cd1 Cd 0.24837(7) 0.86707(2) 0.23480(14) 0.0278(3) Uani 1 1 d .
Cd2 Cd 0.5000 0.88113(3) 0.2500 0.0294(4) Uani 1 2 d S
Cd3 Cd 0.0000 0.88495(3) 0.2500 0.0304(4) Uani 1 2 d S
F1 F 0.4005(6) 0.77860(18) 0.4764(14) 0.042(2) Uani 1 1 d D
F2 F 0.4045(7) 0.72177(19) 0.4723(13) 0.042(2) Uani 1 1 d D
F3 F 0.0920(7) 0.71844(19) 0.0424(12) 0.042(2) Uani 1 1 d D
F4 F 0.0852(7) 0.77524(19) 0.0452(14) 0.043(2) Uani 1 1 d D
F5 F 0.6580(5) 0.97322(15) 0.2224(11) 0.0263(17) Uani 1 1 d .
F6 F 0.6589(5) 1.02914(15) 0.2188(11) 0.0221(15) Uani 1 1 d .
F7 F 0.1629(5) 0.97633(15) 0.4492(11) 0.0263(17) Uani 1 1 d .
F8 F 0.1639(6) 1.03083(15) 0.4486(11) 0.0275(17) Uani 1 1 d .
O1 O 0.3240(8) 0.8228(2) 0.3182(15) 0.034(2) Uani 1 1 d .
O2 O 0.1707(7) 0.82433(19) 0.1654(14) 0.030(2) Uani 1 1 d .
O3 O 0.1820(8) 0.6717(2) 0.2310(14) 0.035(2) Uani 1 1 d .
O4 O 0.3308(8) 0.6732(2) 0.3055(15) 0.037(2) Uani 1 1 d .
O5 O 0.4220(7) 0.92627(18) 0.1562(13) 0.027(2) Uani 1 1 d .
O6 O 0.5741(7) 1.07381(18) 0.3505(12) 0.025(2) Uani 1 1 d .
O7 O -0.0724(7) 0.93017(19) 0.2676(13) 0.025(2) Uani 1 1 d .
O8 O 0.0758(7) 1.0780(2) 0.2629(14) 0.030(2) Uani 1 1 d .
O1W O 0.5000 0.8350(3) 0.2500 0.030(3) Uani 1 2 d S
H1X H 0.5361 0.8282 0.1649 0.036 Uiso 0.50 1 d PR
H1Y H 0.4343 0.8282 0.2022 0.036 Uiso 0.50 1 d PR
O2W O 0.2519(7) 0.91306(19) 0.2350(14) 0.029(2) Uani 1 1 d .
H2X H 0.1986 0.9194 0.1582 0.035 Uiso 1 1 d R
H2Y H 0.2987 0.9188 0.1950 0.035 Uiso 1 1 d R
O3W O 0.0000 0.8364(3) 0.2500 0.034(3) Uani 1 2 d S
H3X H -0.0618 0.8296 0.1677 0.040 Uiso 0.50 1 d PR
H3Y H 0.0505 0.8296 0.1989 0.040 Uiso 0.50 1 d PR
O4W O 0.4085(8) 0.8770(2) 0.4641(14) 0.036(2) Uani 1 1 d .
H4X H 0.4286 0.8634 0.5455 0.043 Uiso 1 1 d R
H4Y H 0.4087 0.8922 0.5285 0.043 Uiso 1 1 d R
O5W O 0.3400(7) 0.8725(2) 0.0115(14) 0.033(2) Uani 1 1 d .
H5X H 0.3204 0.8865 -0.0667 0.039 Uiso 1 1 d R
H5Y H 0.3395 0.8576 -0.0557 0.039 Uiso 1 1 d R
O6W O 0.1589(7) 0.8744(2) 0.4619(14) 0.029(2) Uani 1 1 d .
H6X H 0.1818 0.8882 0.5394 0.035 Uiso 1 1 d R
H6Y H 0.1590 0.8596 0.5308 0.035 Uiso 1 1 d R
O7W O 0.0884(14) 0.8758(4) 0.015(3) 0.031(5) Uani 0.50 1 d P
H7X H 0.0660 0.8616 -0.0589 0.037 Uiso 0.50 1 d PR
H7Y H 0.0877 0.8903 -0.0581 0.037 Uiso 0.50 1 d PR
O8W O 0.2511(15) 0.9238(5) 0.734(3) 0.035(5) Uani 0.50 1 d P
H8X H 0.2549 0.9380 0.6618 0.042 Uiso 0.50 1 d PR
H8Y H 0.2157 0.9280 0.8062 0.042 Uiso 0.50 1 d PR
O9W O 0.0000 0.8419(3) 0.7500 0.029(3) Uani 1 2 d S
H9X H 0.0328 0.8393 0.6696 0.035 Uiso 0.50 1 d PR
H9Y H -0.0075 0.8261 0.8022 0.035 Uiso 0.50 1 d PR
O10W O 0.5000 0.8310(6) 0.7500 0.032(7) Uani 0.50 2 d SP
H10X H 0.4638 0.8271 0.8217 0.039 Uiso 0.25 1 d PR
H10Y H 0.5064 0.8163 0.6848 0.039 Uiso 0.25 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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 '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
C2 C1 C6 120.0 . .
C2 C1 C7 118.5(8) . .
C6 C1 C7 120.8(8) . .
F1 C2 C1 119.6(7) . .
F1 C2 C3 120.4(7) . .
C1 C2 C3 120.0 . .
F2 C3 C4 119.8(7) . .
F2 C3 C2 120.2(7) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C8 118.8(8) . .
C5 C4 C8 121.1(8) . .
F3 C5 C6 119.7(7) . .
F3 C5 C4 120.3(7) . .
C6 C5 C4 120.0 . .
F4 C6 C5 120.4(7) . .
F4 C6 C1 119.5(7) . .
C5 C6 C1 120.0 . .
O2 C7 O1 111.0(12) . .
O2 C7 C1 125.7(12) . .
O1 C7 C1 122.5(12) . .
O3 C8 O4 111.3(13) . .
O3 C8 C4 124.1(13) . .
O4 C8 C4 124.5(13) . .
O5 C9 O5 122.9(17) 2_655 .
O5 C9 C10 118.5(8) 2_655 .
O5 C9 C10 118.5(8) . .
O5 C9 Cd2 61.5(8) 2_655 .
O5 C9 Cd2 61.5(8) . .
C10 C9 Cd2 180.000(2) . .
C11 C10 C11 114.3(15) . 2_655
C11 C10 C9 122.8(7) . .
C11 C10 C9 122.8(7) 2_655 .
F5 C11 C12 118.2(12) . .
F5 C11 C10 118.2(10) . .
C12 C11 C10 123.5(12) . .
C11 C12 F6 121.3(11) . .
C11 C12 C13 120.1(12) . .
F6 C12 C13 118.4(11) . .
C12 C13 C12 118.5(16) 2_655 .
C12 C13 C14 120.8(8) 2_655 .
C12 C13 C14 120.8(8) . .
O6 C14 O6 121.4(17) . 2_655
O6 C14 C13 119.3(9) . .
O6 C14 C13 119.3(9) 2_655 .
O7 C15 O7 117.8(17) 2 .
O7 C15 C16 121.1(8) 2 .
O7 C15 C16 121.1(8) . .
C17 C16 C17 116.5(16) . 2
C17 C16 C15 121.8(8) . .
C17 C16 C15 121.8(8) 2 .
F7 C17 C18 119.9(11) . .
F7 C17 C16 118.8(11) . .
C18 C17 C16 121.1(12) . .
F8 C18 C19 123.9(12) . .
F8 C18 C17 113.6(11) . .
C19 C18 C17 122.5(13) . .
C20 C19 C18 121.8(9) . 2
C20 C19 C18 121.8(9) . .
C18 C19 C18 116.4(18) 2 .
O8 C20 O8 118.2(18) . 2
O8 C20 C19 120.9(9) . .
O8 C20 C19 120.9(9) 2 .
O2W Cd1 O2 153.1(4) . .
O2W Cd1 O1 151.7(4) . .
O2 Cd1 O1 55.2(4) . .
O2W Cd1 O5W 82.7(4) . .
O2 Cd1 O5W 106.9(3) . .
O1 Cd1 O5W 87.3(4) . .
O2W Cd1 O6W 82.6(4) . .
O2 Cd1 O6W 86.6(3) . .
O1 Cd1 O6W 105.5(3) . .
O5W Cd1 O6W 165.3(3) . .
O2W Cd1 O7W 81.1(5) . .
O2 Cd1 O7W 72.5(5) . .
O1 Cd1 O7W 126.9(5) . .
O5W Cd1 O7W 99.9(6) . .
O6W Cd1 O7W 78.4(6) . .
O2W Cd1 O4W 77.9(4) . .
O2 Cd1 O4W 128.1(3) . .
O1 Cd1 O4W 74.2(3) . .
O5W Cd1 O4W 79.2(3) . .
O6W Cd1 O4W 97.1(3) . .
O7W Cd1 O4W 158.9(5) . .
O1W Cd2 O4W 85.1(3) . 2_655
O1W Cd2 O4W 85.1(3) . .
O4W Cd2 O4W 170.2(5) 2_655 .
O1W Cd2 O5 152.3(2) . .
O4W Cd2 O5 102.1(3) 2_655 .
O4W Cd2 O5 86.7(3) . .
O1W Cd2 O5 152.3(2) . 2_655
O4W Cd2 O5 86.7(3) 2_655 2_655
O4W Cd2 O5 102.1(3) . 2_655
O5 Cd2 O5 55.5(4) . 2_655
O1W Cd2 O5W 80.5(2) . .
O4W Cd2 O5W 98.3(3) 2_655 .
O4W Cd2 O5W 80.0(3) . .
O5 Cd2 O5W 72.0(3) . .
O5 Cd2 O5W 127.0(3) 2_655 .
O1W Cd2 O5W 80.5(2) . 2_655
O4W Cd2 O5W 80.0(3) 2_655 2_655
O4W Cd2 O5W 98.3(3) . 2_655
O5 Cd2 O5W 127.0(3) . 2_655
O5 Cd2 O5W 72.0(3) 2_655 2_655
O5W Cd2 O5W 160.9(5) . 2_655
O1W Cd2 C9 180.000(3) . .
O4W Cd2 C9 94.9(3) 2_655 .
O4W Cd2 C9 94.9(3) . .
O5 Cd2 C9 27.7(2) . .
O5 Cd2 C9 27.7(2) 2_655 .
O5W Cd2 C9 99.5(2) . .
O5W Cd2 C9 99.5(2) 2_655 .
O3W Cd3 O6W 77.9(2) . .
O3W Cd3 O6W 77.9(2) . 2
O6W Cd3 O6W 155.8(4) . 2
O3W Cd3 O7 153.0(2) . .
O6W Cd3 O7 120.4(3) . .
O6W Cd3 O7 82.4(3) 2 .
O3W Cd3 O7 153.0(2) . 2
O6W Cd3 O7 82.4(3) . 2
O6W Cd3 O7 120.4(3) 2 2
O7 Cd3 O7 54.0(4) . 2
O3W Cd3 O7W 79.8(4) . 2
O6W Cd3 O7W 98.0(5) . 2
O6W Cd3 O7W 77.7(5) 2 2
O7 Cd3 O7W 78.1(5) . 2
O7 Cd3 O7W 121.5(5) 2 2
O3W Cd3 O7W 79.8(4) . .
O6W Cd3 O7W 77.7(5) . .
O6W Cd3 O7W 98.0(5) 2 .
O7 Cd3 O7W 121.5(5) . .
O7 Cd3 O7W 78.1(5) 2 .
O7W Cd3 O7W 159.5(9) 2 .
C7 O1 Cd1 95.3(9) . .
C7 O2 Cd1 98.4(8) . .
C9 O5 Cd2 90.8(9) . .
C15 O7 Cd3 94.1(9) . .
Cd2 O1W H1X 109.5 . .
Cd2 O1W H1Y 109.5 . .
H1X O1W H1Y 109.5 . .
Cd1 O2W H2X 109.5 . .
Cd1 O2W H2Y 109.7 . .
H2X O2W H2Y 109.5 . .
Cd3 O3W H3X 109.5 . .
Cd3 O3W H3Y 109.5 . .
H3X O3W H3Y 109.5 . .
Cd2 O4W Cd1 101.4(4) . .
Cd2 O4W H4X 111.2 . .
Cd1 O4W H4X 111.5 . .
Cd2 O4W H4Y 111.7 . .
Cd1 O4W H4Y 111.6 . .
H4X O4W H4Y 109.3 . .
Cd1 O5W Cd2 99.3(3) . .
Cd1 O5W H5X 112.0 . .
Cd2 O5W H5X 112.2 . .
Cd1 O5W H5Y 111.8 . .
Cd2 O5W H5Y 111.6 . .
H5X O5W H5Y 109.6 . .
Cd1 O6W Cd3 103.0(4) . .
Cd1 O6W H6X 111.2 . .
Cd3 O6W H6X 110.9 . .
Cd1 O6W H6Y 111.2 . .
Cd3 O6W H6Y 111.4 . .
H6X O6W H6Y 109.1 . .
Cd1 O7W Cd3 100.9(7) . .
Cd1 O7W H7X 111.9 . .
Cd3 O7W H7X 112.1 . .
Cd1 O7W H7Y 111.3 . .
Cd3 O7W H7Y 111.0 . .
H7X O7W H7Y 109.4 . .
H8X O8W H8Y 109.5 . .
H9X O9W H9Y 109.5 . .
H10X O10W H10Y 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.437(16) .
C2 F1 1.313(10) .
C2 C3 1.3900 .
C3 F2 1.253(11) .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C8 1.492(16) .
C5 F3 1.294(10) .
C5 C6 1.3900 .
C6 F4 1.286(10) .
C7 O2 1.299(18) .
C7 O1 1.309(17) .
C8 O3 1.240(17) .
C8 O4 1.244(17) .
C9 O5 1.275(13) 2_655
C9 O5 1.275(13) .
C9 C10 1.46(2) .
C9 Cd2 2.740(18) .
C10 C11 1.435(15) .
C10 C11 1.435(15) 2_655
C11 F5 1.302(14) .
C11 C12 1.328(16) .
C12 F6 1.337(14) .
C12 C13 1.421(15) .
C13 C12 1.421(15) 2_655
C13 C14 1.45(3) .
C14 O6 1.250(13) .
C14 O6 1.250(13) 2_655
C15 O7 1.271(13) 2
C15 O7 1.271(13) .
C15 C16 1.42(3) .
C16 C17 1.410(15) .
C16 C17 1.410(15) 2
C17 F7 1.316(14) .
C17 C18 1.399(17) .
C18 F8 1.288(15) .
C18 C19 1.391(17) .
C19 C20 1.38(3) .
C19 C18 1.391(17) 2
C20 O8 1.246(13) .
C20 O8 1.246(13) 2
Cd1 O2W 2.171(9) .
Cd1 O2 2.288(9) .
Cd1 O1 2.347(10) .
Cd1 O5W 2.356(10) .
Cd1 O6W 2.366(10) .
Cd1 O7W 2.397(19) .
Cd1 O4W 2.431(11) .
Cd2 O1W 2.177(13) .
Cd2 O4W 2.295(11) 2_655
Cd2 O4W 2.295(11) .
Cd2 O5 2.407(9) .
Cd2 O5 2.407(9) 2_655
Cd2 O5W 2.445(10) .
Cd2 O5W 2.445(10) 2_655
Cd3 O3W 2.292(12) .
Cd3 O6W 2.381(10) .
Cd3 O6W 2.381(10) 2
Cd3 O7 2.396(9) .
Cd3 O7 2.396(9) 2
Cd3 O7W 2.42(2) 2
Cd3 O7W 2.42(2) .
O1W H1X 0.9600 .
O1W H1Y 0.9600 .
O2W H2X 0.8500 .
O2W H2Y 0.8498 .
O3W H3X 0.9600 .
O3W H3Y 0.9600 .
O4W H4X 0.8500 .
O4W H4Y 0.8498 .
O5W H5X 0.8500 .
O5W H5Y 0.8501 .
O6W H6X 0.8502 .
O6W H6Y 0.8500 .
O7W H7X 0.8497 .
O7W H7Y 0.8503 .
O8W H8X 0.8501 .
O8W H8Y 0.8501 .
O9W H9X 0.8500 .
O9W H9Y 0.8501 .
O10W H10X 0.8500 .
O10W H10Y 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 F1 -178.4(10) . .
C7 C1 C2 F1 11.0(11) . .
C6 C1 C2 C3 0.0 . .
C7 C1 C2 C3 -170.7(10) . .
F1 C2 C3 F2 0.1(11) . .
C1 C2 C3 F2 -178.2(10) . .
F1 C2 C3 C4 178.3(10) . .
C1 C2 C3 C4 0.0 . .
F2 C3 C4 C5 178.2(10) . .
C2 C3 C4 C5 0.0 . .
F2 C3 C4 C8 1.0(11) . .
C2 C3 C4 C8 -177.3(11) . .
C3 C4 C5 F3 178.6(9) . .
C8 C4 C5 F3 -4.2(11) . .
C3 C4 C5 C6 0.0 . .
C8 C4 C5 C6 177.2(11) . .
F3 C5 C6 F4 0.7(10) . .
C4 C5 C6 F4 179.4(10) . .
F3 C5 C6 C1 -178.6(9) . .
C4 C5 C6 C1 0.0 . .
C2 C1 C6 F4 -179.4(9) . .
C7 C1 C6 F4 -8.9(11) . .
C2 C1 C6 C5 0.0 . .
C7 C1 C6 C5 170.5(11) . .
C2 C1 C7 O2 -168.9(11) . .
C6 C1 C7 O2 20.5(18) . .
C2 C1 C7 O1 -0.4(17) . .
C6 C1 C7 O1 -171.0(10) . .
C3 C4 C8 O3 156.9(12) . .
C5 C4 C8 O3 -20.3(19) . .
C3 C4 C8 O4 -27.4(19) . .
C5 C4 C8 O4 155.4(12) . .
O5 C9 C10 C11 37.7(7) 2_655 .
O5 C9 C10 C11 -142.3(7) . .
Cd2 C9 C10 C11 3(100) . .
O5 C9 C10 C11 -142.3(7) 2_655 2_655
O5 C9 C10 C11 37.7(7) . 2_655
Cd2 C9 C10 C11 -177(100) . 2_655
C11 C10 C11 F5 -177.8(12) 2_655 .
C9 C10 C11 F5 2.2(12) . .
C11 C10 C11 C12 0.8(9) 2_655 .
C9 C10 C11 C12 -179.2(9) . .
F5 C11 C12 F6 2.7(18) . .
C10 C11 C12 F6 -175.8(9) . .
F5 C11 C12 C13 177.0(9) . .
C10 C11 C12 C13 -1.5(17) . .
C11 C12 C13 C12 0.8(8) . 2_655
F6 C12 C13 C12 175.2(11) . 2_655
C11 C12 C13 C14 -179.2(8) . .
F6 C12 C13 C14 -4.8(11) . .
C12 C13 C14 O6 139.0(7) 2_655 .
C12 C13 C14 O6 -41.0(7) . .
C12 C13 C14 O6 -41.0(7) 2_655 2_655
C12 C13 C14 O6 139.0(7) . 2_655
O7 C15 C16 C17 -39.0(7) 2 .
O7 C15 C16 C17 141.0(7) . .
O7 C15 C16 C17 141.0(7) 2 2
O7 C15 C16 C17 -39.0(7) . 2
C17 C16 C17 F7 175.8(12) 2 .
C15 C16 C17 F7 -4.2(12) . .
C17 C16 C17 C18 1.0(9) 2 .
C15 C16 C17 C18 -179.0(9) . .
F7 C17 C18 F8 2.6(18) . .
C16 C17 C18 F8 177.4(9) . .
F7 C17 C18 C19 -176.8(9) . .
C16 C17 C18 C19 -2.0(18) . .
F8 C18 C19 C20 1.7(14) . .
C17 C18 C19 C20 -179.0(9) . .
F8 C18 C19 C18 -178.3(14) . 2
C17 C18 C19 C18 1.0(9) . 2
C18 C19 C20 O8 -150.9(8) 2 .
C18 C19 C20 O8 29.1(8) . .
C18 C19 C20 O8 29.1(8) 2 2
C18 C19 C20 O8 -150.9(8) . 2
O5 C9 Cd2 O1W 146(100) 2_655 .
O5 C9 Cd2 O1W -34(100) . .
C10 C9 Cd2 O1W 0(22) . .
O5 C9 Cd2 O4W -73.3(5) 2_655 2_655
O5 C9 Cd2 O4W 106.7(5) . 2_655
C10 C9 Cd2 O4W -39(100) . 2_655
O5 C9 Cd2 O4W 106.7(5) 2_655 .
O5 C9 Cd2 O4W -73.3(5) . .
C10 C9 Cd2 O4W 141(100) . .
O5 C9 Cd2 O5 180.000(6) 2_655 .
C10 C9 Cd2 O5 -146(100) . .
O5 C9 Cd2 O5 180.000(6) . 2_655
C10 C9 Cd2 O5 34(100) . 2_655
O5 C9 Cd2 O5W -172.6(5) 2_655 .
O5 C9 Cd2 O5W 7.4(5) . .
C10 C9 Cd2 O5W -138(100) . .
O5 C9 Cd2 O5W 7.4(5) 2_655 2_655
O5 C9 Cd2 O5W -172.6(5) . 2_655
C10 C9 Cd2 O5W 42(100) . 2_655
O2 C7 O1 Cd1 -2.7(12) . .
C1 C7 O1 Cd1 -172.8(11) . .
O2W Cd1 O1 C7 179.8(8) . .
O2 Cd1 O1 C7 1.8(8) . .
O5W Cd1 O1 C7 -111.0(8) . .
O6W Cd1 O1 C7 76.3(8) . .
O7W Cd1 O1 C7 -10.7(11) . .
O4W Cd1 O1 C7 169.5(9) . .
O1 C7 O2 Cd1 2.8(12) . .
C1 C7 O2 Cd1 172.5(12) . .
O2W Cd1 O2 C7 -179.7(8) . .
O1 Cd1 O2 C7 -1.8(8) . .
O5W Cd1 O2 C7 72.5(9) . .
O6W Cd1 O2 C7 -113.3(8) . .
O7W Cd1 O2 C7 167.8(10) . .
O4W Cd1 O2 C7 -16.9(10) . .
O5 C9 O5 Cd2 0.000(4) 2_655 .
C10 C9 O5 Cd2 180.000(3) . .
O1W Cd2 O5 C9 180.000(6) . .
O4W Cd2 O5 C9 -77.3(5) 2_655 .
O4W Cd2 O5 C9 107.1(5) . .
O5 Cd2 O5 C9 0.000(2) 2_655 .
O5W Cd2 O5 C9 -172.3(5) . .
O5W Cd2 O5 C9 9.2(6) 2_655 .
O7 C15 O7 Cd3 0.0 2 .
C16 C15 O7 Cd3 180.0 . .
O3W Cd3 O7 C15 180.000(2) . .
O6W Cd3 O7 C15 51.9(6) . .
O6W Cd3 O7 C15 -136.8(5) 2 .
O7 Cd3 O7 C15 0.0 2 .
O7W Cd3 O7 C15 144.3(7) 2 .
O7W Cd3 O7 C15 -42.0(7) . .
O1W Cd2 O4W Cd1 -79.6(3) . .
O4W Cd2 O4W Cd1 -79.6(3) 2_655 .
O5 Cd2 O4W Cd1 73.8(4) . .
O5 Cd2 O4W Cd1 127.5(3) 2_655 .
O5W Cd2 O4W Cd1 1.5(3) . .
O5W Cd2 O4W Cd1 -159.2(4) 2_655 .
C9 Cd2 O4W Cd1 100.4(3) . .
O2W Cd1 O4W Cd2 -86.3(4) . .
O2 Cd1 O4W Cd2 101.5(4) . .
O1 Cd1 O4W Cd2 88.7(4) . .
O5W Cd1 O4W Cd2 -1.6(3) . .
O6W Cd1 O4W Cd2 -167.2(4) . .
O7W Cd1 O4W Cd2 -91.0(15) . .
O2W Cd1 O5W Cd2 80.4(4) . .
O2 Cd1 O5W Cd2 -125.3(3) . .
O1 Cd1 O5W Cd2 -73.0(4) . .
O6W Cd1 O5W Cd2 78.1(13) . .
O7W Cd1 O5W Cd2 160.0(5) . .
O4W Cd1 O5W Cd2 1.5(3) . .
O1W Cd2 O5W Cd1 85.1(3) . .
O4W Cd2 O5W Cd1 168.7(4) 2_655 .
O4W Cd2 O5W Cd1 -1.5(3) . .
O5 Cd2 O5W Cd1 -91.2(4) . .
O5 Cd2 O5W Cd1 -99.2(4) 2_655 .
O5W Cd2 O5W Cd1 85.1(3) 2_655 .
C9 Cd2 O5W Cd1 -94.9(3) . .
O2W Cd1 O6W Cd3 80.3(4) . .
O2 Cd1 O6W Cd3 -74.9(4) . .
O1 Cd1 O6W Cd3 -127.4(4) . .
O5W Cd1 O6W Cd3 82.7(13) . .
O7W Cd1 O6W Cd3 -2.1(5) . .
O4W Cd1 O6W Cd3 157.0(4) . .
O3W Cd3 O6W Cd1 84.1(3) . .
O6W Cd3 O6W Cd1 84.1(3) 2 .
O7 Cd3 O6W Cd1 -117.4(3) . .
O7 Cd3 O6W Cd1 -77.4(3) 2 .
O7W Cd3 O6W Cd1 161.7(6) 2 .
O7W Cd3 O6W Cd1 2.1(5) . .
O2W Cd1 O7W Cd3 -82.2(6) . .
O2 Cd1 O7W Cd3 92.1(6) . .
O1 Cd1 O7W Cd3 102.8(6) . .
O5W Cd1 O7W Cd3 -163.1(5) . .
O6W Cd1 O7W Cd3 2.0(5) . .
O4W Cd1 O7W Cd3 -77.6(17) . .
O3W Cd3 O7W Cd1 -81.7(5) . .
O6W Cd3 O7W Cd1 -2.0(5) . .
O6W Cd3 O7W Cd1 -157.8(5) 2 .
O7 Cd3 O7W Cd1 116.3(6) . .
O7 Cd3 O7W Cd1 82.7(6) 2 .
O7W Cd3 O7W Cd1 -81.7(5) 2 .
