#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236094.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_7236094
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 Cd0.29 Co1.21 O12'
_chemical_formula_sum            'C44 H30 Cd0.29 Co1.21 O12'
_chemical_formula_weight         854.8
_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                107.270(6)
_cell_angle_beta                 103.949(6)
_cell_angle_gamma                107.163(5)
_cell_formula_units_Z            2
_cell_length_a                   15.468(5)
_cell_length_b                   15.785(5)
_cell_length_c                   18.038(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3749(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.839
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19883
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.159
_diffrn_reflns_theta_min         1.471
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         15439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          5.573
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1124P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4609
_reflns_number_total             15439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Co@MOF
_cod_database_code               7236094
_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
Co1 Co 1.0000 1.0000 1.0000 0.0450(5) Uani 0.794(7) 2 d S . P
Cd1 Cd 1.0000 1.0000 1.0000 0.0450(5) Uani 0.206(7) 2 d S . P
Co2 Co 1.02536(5) 1.17788(6) 0.91484(4) 0.0516(4) Uani 0.809(5) 1 d . . P
Cd2 Cd 1.02536(5) 1.17788(6) 0.91484(4) 0.0516(4) Uani 0.191(5) 1 d . . P
O1 O 0.9583(4) 1.1046(5) 1.0620(3) 0.097(2) Uani 1 1 d . . .
O2 O 0.9768(4) 1.2280(4) 1.0128(3) 0.1018(19) Uani 1 1 d . . .
O3 O 0.9489(4) 2.0201(4) 1.8804(3) 0.0905(18) Uani 1 1 d . . .
O4 O 1.0249(4) 2.0648(5) 1.7974(3) 0.095(2) Uani 1 1 d . . .
O5 O 0.8904(4) 1.1782(5) 1.8214(3) 0.104(2) Uani 1 1 d . . .
O6 O 1.0359(4) 1.2921(4) 1.8705(3) 0.100(2) Uani 1 1 d . . .
O7 O 0.1724(4) 1.2273(5) 0.9879(3) 0.119(2) Uani 1 1 d . . .
O8 O 0.1420(4) 1.1037(5) 1.0282(3) 0.108(2) Uani 1 1 d . . .
C1 C 0.9716(7) 1.9996(7) 1.8128(5) 0.091(3) Uani 1 1 d . . .
C2 C 0.9243(6) 1.8973(6) 1.7563(4) 0.073(2) Uani 1 1 d . . .
C3 C 0.8637(5) 1.8266(5) 1.7741(4) 0.075(2) Uani 1 1 d . . .
H3 H 0.8486 1.8450 1.8217 0.090 Uiso 1 1 calc R U .
C4 C 0.8268(5) 1.7316(6) 1.7229(4) 0.089(3) Uani 1 1 d . . .
H4 H 0.7850 1.6864 1.7351 0.106 Uiso 1 1 calc R U .
C5 C 0.8501(5) 1.7003(6) 1.6528(4) 0.077(2) Uani 1 1 d . . .
C6 C 0.9065(7) 1.7676(6) 1.6317(4) 0.092(3) Uani 1 1 d . . .
H6 H 0.9185 1.7471 1.5827 0.111 Uiso 1 1 calc R U .
C7 C 0.9466(6) 1.8675(7) 1.6826(4) 0.090(3) Uani 1 1 d . . .
H7 H 0.9862 1.9124 1.6686 0.108 Uiso 1 1 calc R U .
C8 C 0.8210(5) 1.5946(6) 1.6059(4) 0.078(2) Uani 1 1 d . . .
C9 C 0.8411(5) 1.5407(6) 1.6504(4) 0.091(3) Uani 1 1 d . . .
H9 H 0.8701 1.5714 1.7081 0.109 Uiso 1 1 calc R U .
O9 O 0.7636(4) 1.5968(4) 1.4703(3) 0.0926(18) Uani 1 1 d . . .
C10 C 0.8199(5) 1.4421(6) 1.6129(4) 0.079(2) Uani 1 1 d . . .
O10 O 0.7536(4) 1.2972(4) 1.4859(3) 0.0944(18) Uani 1 1 d . . .
C11 C 0.7799(5) 1.3967(7) 1.5298(4) 0.083(3) Uani 1 1 d . . .
O11 O 0.5615(4) 1.3922(4) 1.3783(3) 0.0962(19) Uani 1 1 d . . .
C12 C 0.7589(5) 1.4491(6) 1.4814(4) 0.082(3) Uani 1 1 d . . .
O12 O 0.8795(3) 1.4116(4) 1.3963(3) 0.0869(18) Uani 1 1 d . . .
C13 C 0.7826(5) 1.5464(6) 1.5204(4) 0.082(3) Uani 1 1 d . . .
C14 C 0.6847(6) 1.6337(7) 1.4748(5) 0.125(4) Uani 1 1 d . . .
H14A H 0.6848 1.6746 1.4446 0.187 Uiso 1 1 calc R U .
H14B H 0.6962 1.6700 1.5319 0.187 Uiso 1 1 calc R U .
H14C H 0.6230 1.5801 1.4507 0.187 Uiso 1 1 calc R U .
C15 C 0.8379(7) 1.2692(7) 1.4842(6) 0.139(4) Uiso 1 1 d . . .
H15A H 0.8172 1.2008 1.4690 0.208 Uiso 1 1 calc R U .
H15B H 0.8882 1.3027 1.5382 0.208 Uiso 1 1 calc R U .
H15C H 0.8623 1.2861 1.4441 0.208 Uiso 1 1 calc R U .
C16 C 0.9477(7) 1.2553(7) 1.8229(5) 0.076(2) Uani 1 1 d . . .
C17 C 0.9124(6) 1.3033(6) 1.7725(4) 0.079(2) Uani 1 1 d . . .
C18 C 0.8214(6) 1.2622(6) 1.7135(5) 0.099(3) Uani 1 1 d . . .
H18 H 0.7786 1.2039 1.7093 0.119 Uiso 1 1 calc R U .
C19 C 0.7903(6) 1.3014(6) 1.6610(5) 0.090(3) Uani 1 1 d . . .
H19 H 0.7296 1.2674 1.6188 0.109 Uiso 1 1 calc R U .
C20 C 0.8483(6) 1.3921(7) 1.6695(4) 0.085(3) Uani 1 1 d . . .
C21 C 0.9412(6) 1.4395(6) 1.7336(4) 0.085(3) Uani 1 1 d . . .
H21 H 0.9799 1.5018 1.7423 0.102 Uiso 1 1 calc R U .
C22 C 0.9754(5) 1.3976(6) 1.7821(5) 0.085(3) Uani 1 1 d . . .
H22 H 1.0383 1.4285 1.8211 0.102 Uiso 1 1 calc R U .
C23 C 0.9544(5) 1.1800(8) 1.0630(4) 0.088(3) Uani 1 1 d . . .
C24 C 0.9125(5) 1.2372(5) 1.1173(4) 0.069(2) Uani 1 1 d . . .
C25 C 0.9142(5) 1.2208(6) 1.1897(4) 0.081(3) Uani 1 1 d . . .
H25 H 0.9437 1.1812 1.2035 0.097 Uiso 1 1 calc R U .
C26 C 0.8712(5) 1.2642(6) 1.2414(5) 0.086(3) Uani 1 1 d . . .
H26 H 0.8778 1.2585 1.2921 0.103 Uiso 1 1 calc R U .
C27 C 0.8166(5) 1.3178(6) 1.2165(4) 0.084(3) Uani 1 1 d . . .
C28 C 0.8184(5) 1.3369(6) 1.1453(4) 0.082(2) Uani 1 1 d . . .
H28 H 0.7892 1.3766 1.1313 0.098 Uiso 1 1 calc R U .
C29 C 0.8650(6) 1.2953(7) 1.0949(5) 0.094(3) Uani 1 1 d . . .
H29 H 0.8643 1.3060 1.0468 0.113 Uiso 1 1 calc R U .
C30 C 0.7514(5) 1.3427(6) 1.2598(4) 0.091(3) Uani 1 1 d . . .
C31 C 0.7853(5) 1.3866(6) 1.3491(4) 0.086(3) Uani 1 1 d . . .
C32 C 0.9406(6) 1.5072(8) 1.4086(5) 0.124(4) Uani 1 1 d . . .
H32A H 1.0074 1.5170 1.4304 0.187 Uiso 1 1 calc R U .
H32B H 0.9278 1.5543 1.4472 0.187 Uiso 1 1 calc R U .
H32C H 0.9272 1.5141 1.3564 0.187 Uiso 1 1 calc R U .
C33 C 0.7198(5) 1.4018(6) 1.3877(4) 0.079(2) Uani 1 1 d . . .
C34 C 0.6238(6) 1.3727(6) 1.3401(4) 0.092(3) Uani 1 1 d . . .
C35 C 0.5911(5) 1.3311(5) 1.2533(4) 0.083(3) Uani 1 1 d . . .
C36 C 0.6578(5) 1.3202(6) 1.2160(4) 0.089(3) Uani 1 1 d . . .
H36 H 0.6372 1.2962 1.1583 0.107 Uiso 1 1 calc R U .
C37 C 0.5266(9) 1.3313(9) 1.4217(8) 0.186(6) Uiso 1 1 d . . .
H37A H 0.4811 1.3500 1.4433 0.279 Uiso 1 1 calc R U .
H37B H 0.5806 1.3393 1.4668 0.279 Uiso 1 1 calc R U .
H37C H 0.4956 1.2648 1.3834 0.279 Uiso 1 1 calc R U .
C38 C 0.4895(5) 1.2966(6) 1.1997(4) 0.083(3) Uani 1 1 d . . .
C39 C 0.4618(7) 1.3353(7) 1.1381(7) 0.154(5) Uani 1 1 d . . .
H39 H 0.5078 1.3835 1.1320 0.185 Uiso 1 1 calc R U .
C40 C 0.3652(7) 1.2982(8) 1.0892(7) 0.160(5) Uani 1 1 d . . .
H40 H 0.3461 1.3284 1.0550 0.191 Uiso 1 1 calc R U .
C41 C 0.2977(5) 1.2224(7) 1.0876(4) 0.076(3) Uani 1 1 d . . .
C42 C 0.3259(6) 1.1862(6) 1.1416(7) 0.111(3) Uani 1 1 d . . .
H42 H 0.2805 1.1324 1.1418 0.133 Uiso 1 1 calc R U .
C43 C 0.4219(6) 1.2252(7) 1.1992(6) 0.119(4) Uani 1 1 d . . .
H43 H 0.4365 1.1986 1.2378 0.143 Uiso 1 1 calc R U .
C47 C 0.1961(6) 1.1844(7) 1.0306(5) 0.077(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O1 Co1 O1 180.0 . 2_777
O1 Co1 O8 87.3(3) . 2_677
O1 Co1 O8 92.7(3) 2_777 2_677
O1 Co1 O8 92.7(3) . 1_655
O1 Co1 O8 87.3(3) 2_777 1_655
O8 Co1 O8 180.0 2_677 1_655
O1 Co1 O3 91.3(2) . 1_544
O1 Co1 O3 88.7(2) 2_777 1_544
O8 Co1 O3 91.2(2) 2_677 1_544
O8 Co1 O3 88.8(2) 1_655 1_544
O1 Co1 O3 88.7(2) . 2_788
O1 Co1 O3 91.3(2) 2_777 2_788
O8 Co1 O3 88.8(2) 2_677 2_788
O8 Co1 O3 91.2(2) 1_655 2_788
O3 Co1 O3 180.0 1_544 2_788
O7 Co2 O2 97.4(2) 1_655 .
O7 Co2 O6 98.3(2) 1_655 1_554
O2 Co2 O6 99.0(2) . 1_554
O7 Co2 O3 110.9(2) 1_655 1_544
O2 Co2 O3 97.5(2) . 1_544
O6 Co2 O3 144.05(18) 1_554 1_544
O7 Co2 O4 97.6(2) 1_655 1_544
O2 Co2 O4 155.9(2) . 1_544
O6 Co2 O4 97.4(2) 1_554 1_544
O3 Co2 O4 59.4(2) 1_544 1_544
O7 Co2 O5 156.1(3) 1_655 1_554
O2 Co2 O5 89.3(2) . 1_554
O6 Co2 O5 57.9(2) 1_554 1_554
O3 Co2 O5 90.7(2) 1_544 1_554
O4 Co2 O5 84.6(2) 1_544 1_554
C23 O1 Co1 139.6(7) . .
C23 O2 Co2 124.8(6) . .
C1 O3 Cd2 90.7(6) . 1_566
C1 O3 Co2 90.7(6) . 1_566
Cd2 O3 Co2 0.0 1_566 1_566
C1 O3 Co1 131.9(5) . 1_566
Cd2 O3 Co1 104.41(17) 1_566 1_566
Co2 O3 Co1 104.41(17) 1_566 1_566
C1 O3 Cd1 131.9(5) . 1_566
Cd2 O3 Cd1 104.41(17) 1_566 1_566
Co2 O3 Cd1 104.41(17) 1_566 1_566
Co1 O3 Cd1 0.0 1_566 1_566
C1 O4 Cd2 87.9(5) . 1_566
C1 O4 Co2 87.9(5) . 1_566
Cd2 O4 Co2 0.0 1_566 1_566
C16 O5 Cd2 87.0(5) . 1_556
C16 O5 Co2 87.0(5) . 1_556
Cd2 O5 Co2 0.0 1_556 1_556
C16 O6 Cd2 95.6(5) . 1_556
C16 O6 Co2 95.6(5) . 1_556
Cd2 O6 Co2 0.0 1_556 1_556
C47 O7 Cd2 118.7(6) . 1_455
C47 O7 Co2 118.7(6) . 1_455
Cd2 O7 Co2 0.0 1_455 1_455
C47 O8 Cd1 149.7(6) . 1_455
C47 O8 Co1 149.7(6) . 1_455
Cd1 O8 Co1 0.0 1_455 1_455
O4 C1 O3 121.8(8) . .
O4 C1 C2 123.9(8) . .
O3 C1 C2 114.2(9) . .
O4 C1 Cd2 63.1(5) . 1_566
O3 C1 Cd2 58.8(4) . 1_566
C2 C1 Cd2 169.8(7) . 1_566
C3 C2 C7 118.7(7) . .
C3 C2 C1 122.8(7) . .
C7 C2 C1 118.3(8) . .
C4 C3 C2 121.0(7) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 121.5(8) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 119.1(8) . .
C6 C5 C8 121.0(7) . .
C4 C5 C8 119.7(8) . .
C5 C6 C7 121.6(8) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C2 117.9(8) . .
C6 C7 H7 121.1 . .
C2 C7 H7 121.1 . .
C13 C8 C9 115.9(8) . .
C13 C8 C5 125.8(8) . .
C9 C8 C5 118.1(6) . .
C8 C9 C10 123.0(7) . .
C8 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
C13 O9 C14 117.1(7) . .
C11 C10 C9 119.5(8) . .
C11 C10 C20 123.0(8) . .
C9 C10 C20 117.4(7) . .
C11 O10 C15 114.2(6) . .
C10 C11 O10 124.1(8) . .
C10 C11 C12 119.5(8) . .
O10 C11 C12 116.4(6) . .
C34 O11 C37 117.7(8) . .
C13 C12 C11 119.3(7) . .
C13 C12 C33 119.6(8) . .
C11 C12 C33 120.8(7) . .
C31 O12 C32 111.5(7) . .
C12 C13 C8 122.6(9) . .
C12 C13 O9 117.8(7) . .
C8 C13 O9 119.5(8) . .
O9 C14 H14A 109.5 . .
O9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O10 C15 H15A 109.5 . .
O10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O5 C16 O6 119.4(8) . .
O5 C16 C17 120.5(8) . .
O6 C16 C17 120.0(9) . .
O5 C16 Cd2 64.0(5) . 1_556
O6 C16 Cd2 55.5(4) . 1_556
C17 C16 Cd2 175.3(7) . 1_556
C18 C17 C22 117.2(8) . .
C18 C17 C16 122.6(9) . .
C22 C17 C16 120.2(8) . .
C19 C18 C17 123.5(9) . .
C19 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
C18 C19 C20 120.4(8) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C21 117.4(8) . .
C19 C20 C10 124.3(7) . .
C21 C20 C10 118.3(8) . .
C22 C21 C20 122.4(8) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C17 118.7(8) . .
C21 C22 H22 120.6 . .
C17 C22 H22 120.6 . .
O1 C23 O2 129.3(8) . .
O1 C23 C24 124.6(9) . .
O2 C23 C24 105.8(9) . .
C25 C24 C29 120.2(7) . .
C25 C24 C23 114.8(8) . .
C29 C24 C23 124.6(8) . .
C24 C25 C26 119.7(8) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C27 120.6(8) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 118.8(7) . .
C28 C27 C30 120.5(8) . .
C26 C27 C30 120.3(8) . .
C27 C28 C29 119.7(8) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C24 120.5(7) . .
C28 C29 H29 119.8 . .
C24 C29 H29 119.8 . .
C36 C30 C31 118.7(7) . .
C36 C30 C27 120.5(6) . .
C31 C30 C27 120.7(7) . .
O12 C31 C33 119.9(6) . .
O12 C31 C30 121.1(7) . .
C33 C31 C30 119.0(6) . .
O12 C32 H32A 109.5 . .
O12 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O12 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C31 119.8(6) . .
C34 C33 C12 123.1(7) . .
C31 C33 C12 117.1(6) . .
O11 C34 C33 119.2(6) . .
O11 C34 C35 119.4(7) . .
C33 C34 C35 121.1(8) . .
C36 C35 C34 118.2(7) . .
C36 C35 C38 118.3(6) . .
C34 C35 C38 123.5(7) . .
C30 C36 C35 122.9(6) . .
C30 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
O11 C37 H37A 109.5 . .
O11 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O11 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 116.4(8) . .
C43 C38 C35 122.1(9) . .
C39 C38 C35 121.2(9) . .
C40 C39 C38 117.8(11) . .
C40 C39 H39 121.1 . .
C38 C39 H39 121.1 . .
C41 C40 C39 124.4(11) . .
C41 C40 H40 117.8 . .
C39 C40 H40 117.8 . .
C42 C41 C40 116.1(8) . .
C42 C41 C47 122.7(9) . .
C40 C41 C47 121.1(9) . .
C41 C42 C43 123.1(9) . .
C41 C42 H42 118.4 . .
C43 C42 H42 118.4 . .
C38 C43 C42 121.7(9) . .
C38 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
O7 C47 O8 126.4(9) . .
O7 C47 C41 119.6(9) . .
O8 C47 C41 113.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.067(6) .
Co1 O1 2.067(6) 2_777
Co1 O8 2.146(7) 2_677
Co1 O8 2.146(7) 1_655
Co1 O3 2.261(5) 1_544
Co1 O3 2.261(5) 2_788
Co2 O7 2.101(6) 1_655
Co2 O2 2.115(6) .
Co2 O6 2.160(6) 1_554
Co2 O3 2.231(6) 1_544
Co2 O4 2.328(5) 1_544
Co2 O5 2.348(6) 1_554
O1 C23 1.204(11) .
O2 C23 1.386(11) .
O3 C1 1.323(9) .
O3 Cd2 2.231(6) 1_566
O3 Co2 2.231(6) 1_566
O3 Co1 2.261(5) 1_566
O3 Cd1 2.261(5) 1_566
O4 C1 1.264(10) .
O4 Cd2 2.328(5) 1_566
O4 Co2 2.328(5) 1_566
O5 C16 1.266(9) .
O5 Cd2 2.348(6) 1_556
O5 Co2 2.348(6) 1_556
O6 C16 1.267(9) .
O6 Cd2 2.159(6) 1_556
O6 Co2 2.159(6) 1_556
O7 C47 1.228(9) .
O7 Cd2 2.101(6) 1_455
O7 Co2 2.101(6) 1_455
O8 C47 1.283(9) .
O8 Cd1 2.146(7) 1_455
O8 Co1 2.146(7) 1_455
C1 C2 1.466(11) .
C1 Cd2 2.608(9) 1_566
C2 C3 1.403(10) .
C2 C7 1.433(9) .
C3 C4 1.359(9) .
C3 H3 0.9300 .
C4 C5 1.388(10) .
C4 H4 0.9300 .
C5 C6 1.375(10) .
C5 C8 1.496(11) .
C6 C7 1.415(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.380(9) .
C8 C9 1.382(11) .
C9 C10 1.397(10) .
C9 H9 0.9300 .
O9 C13 1.405(9) .
O9 C14 1.508(9) .
C10 C11 1.341(9) .
C10 C20 1.525(11) .
O10 C11 1.411(9) .
O10 C15 1.500(11) .
C11 C12 1.415(11) .
O11 C34 1.367(9) .
O11 C37 1.474(12) .
C12 C13 1.374(10) .
C12 C33 1.507(9) .
O12 C31 1.366(8) .
O12 C32 1.442(10) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.453(10) .
C16 Cd2 2.608(9) 1_556
C17 C18 1.365(10) .
C17 C22 1.450(10) .
C18 C19 1.347(10) .
C18 H18 0.9300 .
C19 C20 1.387(11) .
C19 H19 0.9300 .
C20 C21 1.418(9) .
C21 C22 1.346(10) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.524(11) .
C24 C25 1.401(9) .
C24 C29 1.421(10) .
C25 C26 1.403(9) .
C25 H25 0.9300 .
C26 C27 1.446(10) .
C26 H26 0.9300 .
C27 C28 1.409(10) .
C27 C30 1.488(10) .
C28 C29 1.420(10) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C36 1.351(9) .
C30 C31 1.436(9) .
C31 C33 1.399(10) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.379(9) .
C34 C35 1.395(9) .
C35 C36 1.385(10) .
C35 C38 1.466(9) .
C36 H36 0.9300 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C43 1.288(11) .
C38 C39 1.456(13) .
C39 C40 1.377(11) .
C39 H39 0.9300 .
C40 C41 1.322(12) .
C40 H40 0.9300 .
C41 C42 1.319(11) .
C41 C47 1.478(10) .
C42 C43 1.415(11) .
C42 H42 0.9300 .
C43 H43 0.9300 .
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
Cd2 O4 C1 O3 -4.1(8) 1_566 .
Co2 O4 C1 O3 -4.1(8) 1_566 .
Cd2 O4 C1 C2 171.4(8) 1_566 .
Co2 O4 C1 C2 171.4(8) 1_566 .
Co2 O4 C1 Cd2 0.000(9) 1_566 1_566
Cd2 O3 C1 O4 4.3(9) 1_566 .
Co2 O3 C1 O4 4.3(9) 1_566 .
Co1 O3 C1 O4 -105.9(10) 1_566 .
Cd1 O3 C1 O4 -105.9(10) 1_566 .
Cd2 O3 C1 C2 -171.6(6) 1_566 .
Co2 O3 C1 C2 -171.6(6) 1_566 .
Co1 O3 C1 C2 78.1(9) 1_566 .
Cd1 O3 C1 C2 78.1(9) 1_566 .
Co2 O3 C1 Cd2 0.000(9) 1_566 1_566
Co1 O3 C1 Cd2 -110.2(6) 1_566 1_566
Cd1 O3 C1 Cd2 -110.2(6) 1_566 1_566
O4 C1 C2 C3 -178.6(8) . .
O3 C1 C2 C3 -2.8(11) . .
Cd2 C1 C2 C3 -48(4) 1_566 .
O4 C1 C2 C7 6.0(13) . .
O3 C1 C2 C7 -178.2(7) . .
Cd2 C1 C2 C7 137(4) 1_566 .
C7 C2 C3 C4 0.1(11) . .
C1 C2 C3 C4 -175.2(7) . .
C2 C3 C4 C5 2.3(12) . .
C3 C4 C5 C6 -4.5(12) . .
C3 C4 C5 C8 170.3(7) . .
C4 C5 C6 C7 4.3(12) . .
C8 C5 C6 C7 -170.4(7) . .
C5 C6 C7 C2 -1.9(12) . .
C3 C2 C7 C6 -0.3(11) . .
C1 C2 C7 C6 175.3(7) . .
C6 C5 C8 C13 -48.0(12) . .
C4 C5 C8 C13 137.3(8) . .
C6 C5 C8 C9 126.2(9) . .
C4 C5 C8 C9 -48.5(11) . .
C13 C8 C9 C10 -3.2(12) . .
C5 C8 C9 C10 -178.0(7) . .
C8 C9 C10 C11 1.3(13) . .
C8 C9 C10 C20 178.6(8) . .
C9 C10 C11 O10 -178.4(7) . .
C20 C10 C11 O10 4.5(13) . .
C9 C10 C11 C12 -0.6(13) . .
C20 C10 C11 C12 -177.7(7) . .
C15 O10 C11 C10 -72.9(11) . .
C15 O10 C11 C12 109.2(8) . .
C10 C11 C12 C13 1.9(12) . .
O10 C11 C12 C13 179.9(7) . .
C10 C11 C12 C33 176.1(8) . .
O10 C11 C12 C33 -5.9(11) . .
C11 C12 C13 C8 -4.1(13) . .
C33 C12 C13 C8 -178.4(7) . .
C11 C12 C13 O9 178.0(7) . .
C33 C12 C13 O9 3.7(11) . .
C9 C8 C13 C12 4.6(12) . .
C5 C8 C13 C12 178.9(8) . .
C9 C8 C13 O9 -177.5(7) . .
C5 C8 C13 O9 -3.2(12) . .
C14 O9 C13 C12 111.4(8) . .
C14 O9 C13 C8 -66.6(9) . .
Cd2 O5 C16 O6 -3.4(8) 1_556 .
Co2 O5 C16 O6 -3.4(8) 1_556 .
Cd2 O5 C16 C17 178.7(7) 1_556 .
Co2 O5 C16 C17 178.7(7) 1_556 .
Co2 O5 C16 Cd2 0.000(2) 1_556 1_556
Cd2 O6 C16 O5 3.7(8) 1_556 .
Co2 O6 C16 O5 3.7(8) 1_556 .
Cd2 O6 C16 C17 -178.3(6) 1_556 .
Co2 O6 C16 C17 -178.3(6) 1_556 .
Co2 O6 C16 Cd2 0.000(1) 1_556 1_556
O5 C16 C17 C18 -9.5(13) . .
O6 C16 C17 C18 172.6(8) . .
O5 C16 C17 C22 172.3(7) . .
O6 C16 C17 C22 -5.7(12) . .
C22 C17 C18 C19 4.6(13) . .
C16 C17 C18 C19 -173.7(9) . .
C17 C18 C19 C20 -5.8(15) . .
C18 C19 C20 C21 1.7(13) . .
C18 C19 C20 C10 179.4(8) . .
C11 C10 C20 C19 -44.9(13) . .
C9 C10 C20 C19 138.0(8) . .
C11 C10 C20 C21 132.9(9) . .
C9 C10 C20 C21 -44.3(11) . .
C19 C20 C21 C22 3.4(12) . .
C10 C20 C21 C22 -174.5(8) . .
C20 C21 C22 C17 -4.4(13) . .
C18 C17 C22 C21 0.6(12) . .
C16 C17 C22 C21 178.9(7) . .
Co1 O1 C23 O2 3.2(15) . .
Co1 O1 C23 C24 176.7(5) . .
Co2 O2 C23 O1 0.5(11) . .
Co2 O2 C23 C24 -173.9(4) . .
O1 C23 C24 C25 25.0(10) . .
O2 C23 C24 C25 -160.3(6) . .
O1 C23 C24 C29 -148.2(9) . .
O2 C23 C24 C29 26.6(9) . .
C29 C24 C25 C26 -1.9(11) . .
C23 C24 C25 C26 -175.4(6) . .
C24 C25 C26 C27 6.3(11) . .
C25 C26 C27 C28 -8.6(11) . .
C25 C26 C27 C30 164.8(7) . .
C26 C27 C28 C29 6.4(11) . .
C30 C27 C28 C29 -167.0(7) . .
C27 C28 C29 C24 -2.2(12) . .
C25 C24 C29 C28 -0.2(12) . .
C23 C24 C29 C28 172.6(7) . .
C28 C27 C30 C36 46.0(12) . .
C26 C27 C30 C36 -127.3(9) . .
C28 C27 C30 C31 -137.2(8) . .
C26 C27 C30 C31 49.5(12) . .
C32 O12 C31 C33 -94.3(10) . .
C32 O12 C31 C30 87.2(9) . .
C36 C30 C31 O12 -179.4(8) . .
C27 C30 C31 O12 3.7(14) . .
C36 C30 C31 C33 2.0(14) . .
C27 C30 C31 C33 -174.9(8) . .
O12 C31 C33 C34 -177.1(8) . .
C30 C31 C33 C34 1.5(14) . .
O12 C31 C33 C12 2.1(13) . .
C30 C31 C33 C12 -179.4(8) . .
C13 C12 C33 C34 -82.0(11) . .
C11 C12 C33 C34 103.8(10) . .
C13 C12 C33 C31 98.9(10) . .
C11 C12 C33 C31 -75.3(11) . .
C37 O11 C34 C33 -76.9(11) . .
C37 O11 C34 C35 108.5(10) . .
C31 C33 C34 O11 -176.8(9) . .
C12 C33 C34 O11 4.0(14) . .
C31 C33 C34 C35 -2.3(14) . .
C12 C33 C34 C35 178.6(9) . .
O11 C34 C35 C36 174.2(8) . .
C33 C34 C35 C36 -0.3(14) . .
O11 C34 C35 C38 -7.1(14) . .
C33 C34 C35 C38 178.4(9) . .
C31 C30 C36 C35 -4.8(14) . .
C27 C30 C36 C35 172.1(9) . .
C34 C35 C36 C30 4.0(14) . .
C38 C35 C36 C30 -174.8(9) . .
C36 C35 C38 C43 113.7(11) . .
C34 C35 C38 C43 -65.0(12) . .
C36 C35 C38 C39 -60.1(12) . .
C34 C35 C38 C39 121.3(11) . .
C43 C38 C39 C40 5.0(15) . .
C35 C38 C39 C40 179.1(9) . .
C38 C39 C40 C41 -8.2(18) . .
C39 C40 C41 C42 5.2(18) . .
C39 C40 C41 C47 -177.3(10) . .
C40 C41 C42 C43 0.7(16) . .
C47 C41 C42 C43 -176.7(8) . .
C39 C38 C43 C42 0.4(15) . .
C35 C38 C43 C42 -173.6(8) . .
C41 C42 C43 C38 -3.5(16) . .
Cd2 O7 C47 O8 9.2(12) 1_455 .
Co2 O7 C47 O8 9.2(12) 1_455 .
Cd2 O7 C47 C41 -175.1(5) 1_455 .
Co2 O7 C47 C41 -175.1(5) 1_455 .
Cd1 O8 C47 O7 -24.2(17) 1_455 .
Co1 O8 C47 O7 -24.2(17) 1_455 .
Cd1 O8 C47 C41 159.9(7) 1_455 .
Co1 O8 C47 C41 159.9(7) 1_455 .
C42 C41 C47 O7 172.4(9) . .
C40 C41 C47 O7 -4.9(13) . .
C42 C41 C47 O8 -11.3(12) . .
C40 C41 C47 O8 171.4(10) . .
