#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236087.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_7236087
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C44 H30 Cd0.04  O12 Zn1.46'
_chemical_formula_sum            'C44 H30 Cd0.04 O12 Zn1.46'
_chemical_formula_weight         850.74
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_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-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                105.732(6)
_cell_angle_beta                 106.553(6)
_cell_angle_gamma                104.405(7)
_cell_formula_units_Z            2
_cell_length_a                   15.116(5)
_cell_length_b                   15.393(5)
_cell_length_c                   18.225(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3660(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.3038
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22314
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.254
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.529
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         16003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.2040
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1017P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4407
_reflns_number_total             16003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Zn@MOF
_cod_original_formula_sum        'C44 H30 Cd0.04  O12 Zn1.46'
_cod_database_code               7236087
_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.
;
_shelxl_version_number           2014/5
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
Zn2 Zn 0.0000 0.0000 0.0000 0.0411(5) Uani 0.916(8) 2 d S . P
Cd2 Cd 0.0000 0.0000 0.0000 0.0411(5) Uani 0.084(8) 2 d S . P
Zn1 Zn 0.19169(6) 0.02708(7) -0.06994(5) 0.0507(3) Uani 1 1 d . . .
O5 O -0.3751(3) -0.2253(4) -0.5280(3) 0.0585(15) Uani 1 1 d . . .
O3 O 0.0838(4) 0.0408(4) -0.1947(3) 0.0687(17) Uani 1 1 d . . .
O7 O -0.5771(4) -0.4330(4) -0.6206(3) 0.0738(17) Uani 1 1 d . . .
O6 O -0.6895(3) -0.2473(4) -0.5174(3) 0.0642(16) Uani 1 1 d . . .
O4 O 0.0435(4) -0.0312(4) -0.1141(3) 0.0618(16) Uani 1 1 d . . .
O8 O -0.5752(4) -0.1165(4) -0.6039(3) 0.0589(15) Uani 1 1 d . . .
O1 O -0.7654(4) -0.8367(4) -1.0047(3) 0.0685(17) Uani 1 1 d . . .
O11 O -0.8799(4) -0.0453(4) -0.9381(3) 0.0684(17) Uani 1 1 d . . .
O12 O -0.7571(4) -0.0246(4) -0.9859(3) 0.0648(16) Uani 1 1 d . . .
O2 O -0.8911(4) -0.8557(5) -0.9571(3) 0.0714(18) Uani 1 1 d . . .
O9 O -0.7215(4) 0.0101(4) -0.1294(3) 0.0649(16) Uani 1 1 d . . .
C11 C -0.5312(5) -0.2331(5) -0.5187(4) 0.051(2) Uani 1 1 d . . .
O10 O -0.8341(5) -0.1373(6) -0.1859(4) 0.099(2) Uani 1 1 d . . .
C20 C -0.6524(5) -0.3389(5) -0.7824(4) 0.052(2) Uani 1 1 d . . .
H20 H -0.6772 -0.3608 -0.8396 0.062 Uiso 1 1 calc R U .
C18 C -0.5964(5) -0.2152(5) -0.6542(4) 0.0476(19) Uani 1 1 d . . .
C9 C -0.3884(5) -0.1732(6) -0.3962(4) 0.052(2) Uani 1 1 d . . .
C10 C -0.4291(5) -0.2111(5) -0.4803(4) 0.0434(18) Uani 1 1 d . . .
C25 C -0.6626(5) -0.1829(6) -0.7832(5) 0.052(2) Uani 1 1 d . . .
C2 C 0.0210(5) -0.0121(6) -0.1807(4) 0.048(2) Uani 1 1 d . . .
C28 C -0.7460(5) -0.0879(5) -0.8808(4) 0.052(2) Uani 1 1 d . . .
C31 C -0.6770(6) -0.5077(5) -0.7978(4) 0.051(2) Uani 1 1 d . . .
C17 C -0.5770(5) -0.2762(5) -0.6133(4) 0.0469(19) Uani 1 1 d . . .
C13 C -0.5500(5) -0.1791(5) -0.3895(4) 0.046(2) Uani 1 1 d . . .
C3 C -0.0836(5) -0.0606(6) -0.2404(4) 0.052(2) Uani 1 1 d . . .
C22 C -0.5980(6) -0.3701(6) -0.6584(5) 0.061(2) Uani 1 1 d . . .
C12 C -0.5893(5) -0.2196(5) -0.4745(4) 0.0445(19) Uani 1 1 d . . .
C21 C -0.6382(5) -0.4037(5) -0.7453(4) 0.052(2) Uani 1 1 d . . .
C7 C -0.2468(5) -0.1644(5) -0.2787(4) 0.052(2) Uani 1 1 d . . .
H7 H -0.2919 -0.2092 -0.2694 0.062 Uiso 1 1 calc R U .
C5 C -0.2088(5) -0.0714(6) -0.3632(4) 0.060(2) Uani 1 1 d . . .
H5 H -0.2281 -0.0533 -0.4082 0.072 Uiso 1 1 calc R U .
C38 C -0.5623(6) -0.0648(6) -0.2718(4) 0.060(2) Uani 1 1 d . . .
H38 H -0.5008 -0.0222 -0.2622 0.072 Uiso 1 1 calc R U .
C34 C -0.7625(6) -0.7011(6) -0.9024(4) 0.055(2) Uani 1 1 d . . .
C8 C -0.1500(5) -0.1243(6) -0.2269(4) 0.058(2) Uani 1 1 d . . .
H8 H -0.1295 -0.1413 -0.1813 0.069 Uiso 1 1 calc R U .
C6 C -0.2768(6) -0.1368(6) -0.3461(4) 0.055(2) Uani 1 1 d . . .
C39 C -0.6128(5) -0.0394(6) -0.2213(5) 0.062(2) Uani 1 1 d . . .
H39 H -0.5858 0.0211 -0.1793 0.075 Uiso 1 1 calc R U .
C36 C -0.7513(6) -0.5718(7) -0.7874(5) 0.072(3) Uani 1 1 d . . .
H36 H -0.7721 -0.5514 -0.7445 0.087 Uiso 1 1 calc R U .
C1 C -0.8130(7) -0.8083(6) -0.9603(4) 0.061(2) Uani 1 1 d . . .
C14 C -0.4465(5) -0.1566(5) -0.3520(4) 0.059(2) Uani 1 1 d . . .
H14 H -0.4169 -0.1293 -0.2949 0.071 Uiso 1 1 calc R U .
C35 C -0.7939(6) -0.6675(6) -0.8430(5) 0.077(3) Uani 1 1 d . . .
H35 H -0.8463 -0.7094 -0.8383 0.092 Uiso 1 1 calc R U .
C32 C -0.6450(6) -0.5395(6) -0.8585(5) 0.069(3) Uani 1 1 d . . .
H32 H -0.5965 -0.4965 -0.8664 0.082 Uiso 1 1 calc R U .
C40 C -0.7026(6) -0.1031(7) -0.2328(4) 0.063(2) Uani 1 1 d . . .
C30 C -0.6421(6) -0.1812(6) -0.8504(5) 0.063(2) Uani 1 1 d . . .
H30 H -0.6019 -0.2138 -0.8653 0.075 Uiso 1 1 calc R U .
C37 C -0.6035(5) -0.1542(6) -0.3372(4) 0.057(2) Uani 1 1 d . . .
C19 C -0.6310(5) -0.2415(5) -0.7379(4) 0.050(2) Uani 1 1 d . . .
C26 C -0.7237(6) -0.1325(6) -0.7628(4) 0.062(2) Uani 1 1 d . . .
H26 H -0.7361 -0.1295 -0.7152 0.074 Uiso 1 1 calc R U .
C41 C -0.7425(6) -0.1930(7) -0.2952(5) 0.071(3) Uani 1 1 d . . .
H41 H -0.8016 -0.2371 -0.3020 0.085 Uiso 1 1 calc R U .
C33 C -0.6864(7) -0.6407(7) -0.9114(5) 0.068(3) Uani 1 1 d . . .
H33 H -0.6617 -0.6641 -0.9508 0.082 Uiso 1 1 calc R U .
C4 C -0.1132(6) -0.0368(6) -0.3094(4) 0.062(2) Uani 1 1 d . . .
H4 H -0.0657 0.0047 -0.3193 0.074 Uiso 1 1 calc R U .
C42 C -0.6941(6) -0.2176(6) -0.3479(5) 0.069(3) Uani 1 1 d . . .
H42 H -0.7227 -0.2773 -0.3909 0.083 Uiso 1 1 calc R U .
C44 C -0.7969(6) -0.0477(6) -0.9391(5) 0.055(2) Uani 1 1 d . . .
C27 C -0.7662(6) -0.0872(6) -0.8122(4) 0.058(2) Uani 1 1 d . . .
H27 H -0.8082 -0.0565 -0.7985 0.070 Uiso 1 1 calc R U .
C16 C -0.7296(6) -0.1702(8) -0.5184(5) 0.099(4) Uani 1 1 d . . .
H16A H -0.7966 -0.1972 -0.5572 0.149 Uiso 1 1 calc R U .
H16B H -0.6909 -0.1245 -0.5342 0.149 Uiso 1 1 calc R U .
H16C H -0.7277 -0.1383 -0.4645 0.149 Uiso 1 1 calc R U .
C43 C -0.7583(7) -0.0778(7) -0.1813(5) 0.072(3) Uani 1 1 d . . .
C24 C -0.4782(6) -0.0556(6) -0.5891(5) 0.083(3) Uani 1 1 d . . .
H24A H -0.4653 0.0087 -0.5535 0.124 Uiso 1 1 calc R U .
H24B H -0.4739 -0.0546 -0.6404 0.124 Uiso 1 1 calc R U .
H24C H -0.4304 -0.0801 -0.5634 0.124 Uiso 1 1 calc R U .
C29 C -0.6815(5) -0.1297(6) -0.8997(4) 0.056(2) Uani 1 1 d . . .
H29 H -0.6631 -0.1253 -0.9435 0.067 Uiso 1 1 calc R U .
C15 C -0.3325(6) -0.2968(7) -0.5218(5) 0.089(3) Uani 1 1 d . . .
H15A H -0.2705 -0.2793 -0.5283 0.134 Uiso 1 1 calc R U .
H15B H -0.3762 -0.3579 -0.5642 0.134 Uiso 1 1 calc R U .
H15C H -0.3222 -0.3017 -0.4689 0.134 Uiso 1 1 calc R U .
C23 C -0.6337(10) -0.4519(10) -0.5666(8) 0.167(6) Uani 1 1 d . . .
H23A H -0.5891 -0.4479 -0.5153 0.251 Uiso 1 1 calc R U .
H23B H -0.6835 -0.5151 -0.5939 0.251 Uiso 1 1 calc R U .
H23C H -0.6642 -0.4046 -0.5563 0.251 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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 Zn2 O2 180.0(4) 2_444 1_666
O2 Zn2 O11 88.4(2) 2_444 2_454
O2 Zn2 O11 91.6(2) 1_666 2_454
O2 Zn2 O11 91.6(2) 2_444 1_656
O2 Zn2 O11 88.4(2) 1_666 1_656
O11 Zn2 O11 180.0(3) 2_454 1_656
O2 Zn2 O4 94.59(19) 2_444 .
O2 Zn2 O4 85.41(19) 1_666 .
O11 Zn2 O4 91.46(18) 2_454 .
O11 Zn2 O4 88.54(18) 1_656 .
O2 Zn2 O4 85.41(19) 2_444 2
O2 Zn2 O4 94.59(19) 1_666 2
O11 Zn2 O4 88.54(18) 2_454 2
O11 Zn2 O4 91.46(18) 1_656 2
O4 Zn2 O4 180.0 . 2
O1 Zn1 O9 108.1(3) 1_666 1_655
O1 Zn1 O12 101.8(2) 1_666 1_656
O9 Zn1 O12 98.8(2) 1_655 1_656
O1 Zn1 O4 109.8(2) 1_666 .
O9 Zn1 O4 127.7(2) 1_655 .
O12 Zn1 O4 107.2(2) 1_656 .
O1 Zn1 O3 93.6(2) 1_666 .
O9 Zn1 O3 85.98(19) 1_655 .
O12 Zn1 O3 161.5(2) 1_656 .
O4 Zn1 O3 57.15(19) . .
O1 Zn1 C2 105.1(2) 1_666 .
O9 Zn1 C2 105.8(2) 1_655 .
O12 Zn1 C2 135.3(3) 1_656 .
O4 Zn1 C2 29.5(2) . .
O3 Zn1 C2 27.79(18) . .
C10 O5 C15 114.6(6) . .
C2 O3 Zn1 80.6(4) . .
C22 O7 C23 115.5(8) . .
C12 O6 C16 116.9(6) . .
C2 O4 Zn1 100.6(5) . .
C2 O4 Zn2 134.3(5) . .
Zn1 O4 Zn2 105.83(18) . .
C24 O8 C18 111.5(6) . .
C1 O1 Zn1 118.9(5) . 1_444
C44 O11 Cd2 139.1(6) . 1_454
C44 O11 Zn2 139.1(6) . 1_454
Cd2 O11 Zn2 0.0 1_454 1_454
C44 O12 Zn1 127.0(5) . 1_454
C1 O2 Cd2 144.1(6) . 1_444
C1 O2 Zn2 144.1(6) . 1_444
Cd2 O2 Zn2 0.0 1_444 1_444
C43 O9 Zn1 107.9(6) . 1_455
C12 C11 C10 122.1(6) . .
C12 C11 C17 120.2(6) . .
C10 C11 C17 117.6(7) . .
C21 C20 C19 122.9(7) . .
C21 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C19 C18 C17 124.4(7) . .
C19 C18 O8 118.6(6) . .
C17 C18 O8 116.9(6) . .
C10 C9 C14 120.1(6) . .
C10 C9 C6 123.4(7) . .
C14 C9 C6 116.2(6) . .
O5 C10 C9 123.1(6) . .
O5 C10 C11 119.1(6) . .
C9 C10 C11 117.7(7) . .
C30 C25 C26 117.4(8) . .
C30 C25 C19 121.6(8) . .
C26 C25 C19 120.8(7) . .
O3 C2 O4 121.0(6) . .
O3 C2 C3 121.9(7) . .
O4 C2 C3 117.0(7) . .
O3 C2 Zn1 71.6(4) . .
O4 C2 Zn1 49.9(3) . .
C3 C2 Zn1 163.9(6) . .
C27 C28 C29 120.4(7) . .
C27 C28 C44 121.4(8) . .
C29 C28 C44 118.2(7) . .
C32 C31 C36 120.0(7) . .
C32 C31 C21 120.5(8) . .
C36 C31 C21 119.4(7) . .
C22 C17 C18 118.7(6) . .
C22 C17 C11 123.5(7) . .
C18 C17 C11 117.8(6) . .
C12 C13 C14 115.4(6) . .
C12 C13 C37 125.9(6) . .
C14 C13 C37 118.5(6) . .
C8 C3 C4 119.7(7) . .
C8 C3 C2 121.1(7) . .
C4 C3 C2 119.2(8) . .
C17 C22 O7 120.9(7) . .
C17 C22 C21 120.0(7) . .
O7 C22 C21 119.1(7) . .
C11 C12 O6 118.1(6) . .
C11 C12 C13 121.5(6) . .
O6 C12 C13 120.4(6) . .
C20 C21 C22 118.6(7) . .
C20 C21 C31 118.4(6) . .
C22 C21 C31 122.6(7) . .
C8 C7 C6 118.7(8) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C4 C5 C6 115.7(7) . .
C4 C5 H5 122.1 . .
C6 C5 H5 122.1 . .
C39 C38 C37 120.4(8) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C35 C34 C33 119.9(8) . .
C35 C34 C1 119.2(9) . .
C33 C34 C1 120.8(8) . .
C3 C8 C7 121.2(8) . .
C3 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C7 C6 C5 121.6(7) . .
C7 C6 C9 116.9(7) . .
C5 C6 C9 121.3(7) . .
C40 C39 C38 120.6(8) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C31 C36 C35 118.4(8) . .
C31 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
O2 C1 O1 129.0(8) . .
O2 C1 C34 117.5(8) . .
O1 C1 C34 113.5(9) . .
C9 C14 C13 123.1(6) . .
C9 C14 H14 118.4 . .
C13 C14 H14 118.4 . .
C34 C35 C36 122.7(9) . .
C34 C35 H35 118.6 . .
C36 C35 H35 118.6 . .
C31 C32 C33 119.9(8) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C41 C40 C39 119.6(8) . .
C41 C40 C43 118.5(8) . .
C39 C40 C43 121.9(8) . .
C25 C30 C29 121.3(8) . .
C25 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C42 C37 C38 118.2(7) . .
C42 C37 C13 122.3(7) . .
C38 C37 C13 119.6(7) . .
C18 C19 C20 115.2(7) . .
C18 C19 C25 125.8(7) . .
C20 C19 C25 118.1(6) . .
C27 C26 C25 121.7(7) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C40 C41 C42 120.1(8) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C34 C33 C32 118.8(8) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C5 C4 C3 122.9(8) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C41 C42 C37 121.1(8) . .
C41 C42 H42 119.4 . .
C37 C42 H42 119.4 . .
O12 C44 O11 126.8(8) . .
O12 C44 C28 118.1(8) . .
O11 C44 C28 115.0(8) . .
C28 C27 C26 119.9(8) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O10 C43 O9 122.3(9) . .
O10 C43 C40 122.4(8) . .
O9 C43 C40 115.3(9) . .
O8 C24 H24A 109.5 . .
O8 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O8 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C28 C29 C30 118.9(7) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
O5 C15 H15A 109.5 . .
O5 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O5 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C23 H23A 109.5 . .
O7 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O7 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O2 2.182(6) 2_444
Zn2 O2 2.182(6) 1_666
Zn2 O11 2.223(5) 2_454
Zn2 O11 2.223(5) 1_656
Zn2 O4 2.320(5) .
Zn2 O4 2.320(5) 2
Zn1 O1 1.940(5) 1_666
Zn1 O9 1.947(5) 1_655
Zn1 O12 1.966(5) 1_656
Zn1 O4 2.014(5) .
Zn1 O3 2.488(5) .
Zn1 C2 2.587(7) .
O5 C10 1.364(8) .
O5 C15 1.420(10) .
O3 C2 1.223(8) .
O7 C22 1.378(9) .
O7 C23 1.515(14) .
O6 C12 1.382(7) .
O6 C16 1.463(10) .
O4 C2 1.297(8) .
O8 C24 1.434(9) .
O8 C18 1.444(8) .
O1 C1 1.288(10) .
O1 Zn1 1.940(5) 1_444
O11 C44 1.270(9) .
O11 Cd2 2.223(5) 1_454
O11 Zn2 2.223(5) 1_454
O12 C44 1.251(9) .
O12 Zn1 1.966(5) 1_454
O2 C1 1.251(10) .
O2 Cd2 2.182(6) 1_444
O2 Zn2 2.182(6) 1_444
O9 C43 1.292(9) .
O9 Zn1 1.947(5) 1_455
C11 C12 1.366(9) .
C11 C10 1.407(9) .
C11 C17 1.538(8) .
O10 C43 1.241(10) .
C20 C21 1.373(9) .
C20 C19 1.400(9) .
C20 H20 0.9300 .
C18 C19 1.368(8) .
C18 C17 1.385(9) .
C9 C10 1.367(8) .
C9 C14 1.374(10) .
C9 C6 1.539(9) .
C25 C30 1.351(10) .
C25 C26 1.411(10) .
C25 C19 1.456(10) .
C2 C3 1.495(9) .
C28 C27 1.367(9) .
C28 C29 1.367(9) .
C28 C44 1.494(10) .
C31 C32 1.351(10) .
C31 C36 1.395(10) .
C31 C21 1.485(9) .
C17 C22 1.358(9) .
C13 C12 1.382(8) .
C13 C14 1.423(9) .
C13 C37 1.452(9) .
C3 C8 1.346(10) .
C3 C4 1.388(9) .
C22 C21 1.413(9) .
C7 C8 1.363(8) .
C7 C6 1.399(9) .
C7 H7 0.9300 .
C5 C4 1.364(9) .
C5 C6 1.415(10) .
C5 H5 0.9300 .
C38 C39 1.393(10) .
C38 C37 1.400(10) .
C38 H38 0.9300 .
C34 C35 1.333(10) .
C34 C33 1.369(10) .
C34 C1 1.546(10) .
C8 H8 0.9300 .
C39 C40 1.383(10) .
C39 H39 0.9300 .
C36 C35 1.399(11) .
C36 H36 0.9300 .
C14 H14 0.9300 .
C35 H35 0.9300 .
C32 C33 1.451(10) .
C32 H32 0.9300 .
C40 C41 1.383(10) .
C40 C43 1.468(11) .
C30 C29 1.452(10) .
C30 H30 0.9300 .
C37 C42 1.395(10) .
C26 C27 1.394(9) .
C26 H26 0.9300 .
C41 C42 1.392(10) .
C41 H41 0.9300 .
C33 H33 0.9300 .
C4 H4 0.9300 .
C42 H42 0.9300 .
C27 H27 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C29 H29 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
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
C24 O8 C18 C19 -84.6(8) .
C24 O8 C18 C17 93.4(8) .
C15 O5 C10 C9 66.8(9) .
C15 O5 C10 C11 -115.4(7) .
C14 C9 C10 O5 176.9(7) .
C6 C9 C10 O5 3.8(12) .
C14 C9 C10 C11 -0.9(11) .
C6 C9 C10 C11 -174.0(7) .
C12 C11 C10 O5 -179.2(7) .
C17 C11 C10 O5 2.5(10) .
C12 C11 C10 C9 -1.3(12) .
C17 C11 C10 C9 -179.7(7) .
Zn1 O3 C2 O4 7.2(7) .
Zn1 O3 C2 C3 -170.3(7) .
Zn1 O4 C2 O3 -8.9(8) .
Zn2 O4 C2 O3 115.8(8) .
Zn1 O4 C2 C3 168.6(5) .
Zn2 O4 C2 C3 -66.6(9) .
Zn2 O4 C2 Zn1 124.8(7) .
C19 C18 C17 C22 -3.6(12) .
O8 C18 C17 C22 178.5(7) .
C19 C18 C17 C11 175.6(7) .
O8 C18 C17 C11 -2.2(10) .
C12 C11 C17 C22 -100.3(10) .
C10 C11 C17 C22 78.1(10) .
C12 C11 C17 C18 80.5(9) .
C10 C11 C17 C18 -101.1(9) .
O3 C2 C3 C8 174.8(8) .
O4 C2 C3 C8 -2.7(11) .
Zn1 C2 C3 C8 30(2) .
O3 C2 C3 C4 -7.5(12) .
O4 C2 C3 C4 175.0(7) .
Zn1 C2 C3 C4 -152.1(16) .
C18 C17 C22 O7 178.0(7) .
C11 C17 C22 O7 -1.2(13) .
C18 C17 C22 C21 0.4(13) .
C11 C17 C22 C21 -178.7(7) .
C23 O7 C22 C17 64.3(11) .
C23 O7 C22 C21 -118.2(9) .
C10 C11 C12 O6 -177.1(7) .
C17 C11 C12 O6 1.2(11) .
C10 C11 C12 C13 3.1(12) .
C17 C11 C12 C13 -178.7(7) .
C16 O6 C12 C11 -108.9(8) .
C16 O6 C12 C13 71.0(9) .
C14 C13 C12 C11 -2.3(11) .
C37 C13 C12 C11 174.5(8) .
C14 C13 C12 O6 177.8(7) .
C37 C13 C12 O6 -5.3(12) .
C19 C20 C21 C22 -1.6(12) .
C19 C20 C21 C31 171.0(7) .
C17 C22 C21 C20 2.0(12) .
O7 C22 C21 C20 -175.6(7) .
C17 C22 C21 C31 -170.4(8) .
O7 C22 C21 C31 12.1(12) .
C32 C31 C21 C20 60.4(10) .
C36 C31 C21 C20 -115.6(9) .
C32 C31 C21 C22 -127.3(9) .
C36 C31 C21 C22 56.8(11) .
C4 C3 C8 C7 -1.6(12) .
C2 C3 C8 C7 176.1(7) .
C6 C7 C8 C3 -1.1(11) .
C8 C7 C6 C5 2.4(11) .
C8 C7 C6 C9 -172.1(7) .
C4 C5 C6 C7 -0.7(11) .
C4 C5 C6 C9 173.5(7) .
C10 C9 C6 C7 -135.0(8) .
C14 C9 C6 C7 51.7(10) .
C10 C9 C6 C5 50.5(11) .
C14 C9 C6 C5 -122.8(8) .
C37 C38 C39 C40 2.4(12) .
C32 C31 C36 C35 -2.6(12) .
C21 C31 C36 C35 173.5(7) .
Cd2 O2 C1 O1 6.4(16) 1_444
Zn2 O2 C1 O1 6.4(16) 1_444
Cd2 O2 C1 C34 -171.9(5) 1_444
Zn2 O2 C1 C34 -171.9(5) 1_444
Zn1 O1 C1 O2 -6.6(11) 1_444
Zn1 O1 C1 C34 171.8(4) 1_444
C35 C34 C1 O2 10.8(12) .
C33 C34 C1 O2 -169.3(8) .
C35 C34 C1 O1 -167.8(7) .
C33 C34 C1 O1 12.2(11) .
C10 C9 C14 C13 1.6(13) .
C6 C9 C14 C13 175.1(7) .
C12 C13 C14 C9 0.1(12) .
C37 C13 C14 C9 -177.0(8) .
C33 C34 C35 C36 -0.9(14) .
C1 C34 C35 C36 179.1(8) .
C31 C36 C35 C34 3.9(14) .
C36 C31 C32 C33 -1.6(12) .
C21 C31 C32 C33 -177.5(7) .
C38 C39 C40 C41 0.0(12) .
C38 C39 C40 C43 -179.0(7) .
C26 C25 C30 C29 0.0(11) .
C19 C25 C30 C29 174.2(7) .
C39 C38 C37 C42 -2.4(12) .
C39 C38 C37 C13 179.6(7) .
C12 C13 C37 C42 47.5(12) .
C14 C13 C37 C42 -135.7(8) .
C12 C13 C37 C38 -134.5(8) .
C14 C13 C37 C38 42.2(11) .
C17 C18 C19 C20 3.8(12) .
O8 C18 C19 C20 -178.3(6) .
C17 C18 C19 C25 172.7(8) .
O8 C18 C19 C25 -9.4(12) .
C21 C20 C19 C18 -1.1(12) .
C21 C20 C19 C25 -170.9(7) .
C30 C25 C19 C18 141.0(8) .
C26 C25 C19 C18 -44.9(11) .
C30 C25 C19 C20 -50.4(11) .
C26 C25 C19 C20 123.6(8) .
C30 C25 C26 C27 3.5(11) .
C19 C25 C26 C27 -170.8(7) .
C39 C40 C41 C42 -2.4(13) .
C43 C40 C41 C42 176.7(8) .
C35 C34 C33 C32 -3.4(12) .
C1 C34 C33 C32 176.6(7) .
C31 C32 C33 C34 4.6(12) .
C6 C5 C4 C3 -2.1(12) .
C8 C3 C4 C5 3.4(12) .
C2 C3 C4 C5 -174.3(7) .
C40 C41 C42 C37 2.4(13) .
C38 C37 C42 C41 0.0(13) .
C13 C37 C42 C41 178.0(8) .
Zn1 O12 C44 O11 2.3(12) 1_454
Zn1 O12 C44 C28 178.6(4) 1_454
Cd2 O11 C44 O12 -3.7(14) 1_454
Zn2 O11 C44 O12 -3.7(14) 1_454
Cd2 O11 C44 C28 179.9(5) 1_454
Zn2 O11 C44 C28 179.9(5) 1_454
C27 C28 C44 O12 159.6(7) .
C29 C28 C44 O12 -23.3(11) .
C27 C28 C44 O11 -23.7(10) .
C29 C28 C44 O11 153.4(7) .
C29 C28 C27 C26 -2.5(11) .
C44 C28 C27 C26 174.6(7) .
C25 C26 C27 C28 -2.4(12) .
Zn1 O9 C43 O10 -2.6(11) 1_455
Zn1 O9 C43 C40 179.1(6) 1_455
C41 C40 C43 O10 7.9(14) .
C39 C40 C43 O10 -173.0(8) .
C41 C40 C43 O9 -173.8(8) .
C39 C40 C43 O9 5.3(12) .
C27 C28 C29 C30 5.8(11) .
C44 C28 C29 C30 -171.3(7) .
C25 C30 C29 C28 -4.6(11) .
