#------------------------------------------------------------------------------
#$Date: 2021-03-05 15:37:47 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560838.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_1560838
loop_
_publ_author_name
'Dubskikh, Vadim A.'
'Lysova, Anna A.'
'Samsonenko, Denis G.'
'Lavrov, Alexander N.'
'Kovalenko, Konstantin A.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 3D Metal-Organic Frameworks Based on Co(II) and Bithiophendicarboxylate:
 Synthesis, Crystal Structures, Gas Adsorption, and Magnetic Properties.
;
_journal_issue                   5
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              1269
_journal_paper_doi               10.3390/molecules26051269
_journal_volume                  26
_journal_year                    2021
_chemical_formula_sum            'C48 H58 Co3 N6 O20 S6'
_chemical_formula_weight         1408.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.96(2)
_cell_length_b                   25.867(8)
_cell_length_c                   11.461(16)
_cell_measurement_reflns_used    12761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     3400(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28176
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         32.413
_diffrn_reflns_theta_min         2.579
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0762
_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)+(0.1484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4702
_reflns_number_total             7481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           pz-2_sq
_cod_original_cell_volume        3400(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560838
_shelx_shelxl_version_number     2018/3
_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   0.937
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Co1 Co 0.28005(7) 0.46852(2) 0.64189(6) 0.0500(2) Uani 1 1 d D . . . .
Co2 Co 0.500000 0.500000 0.500000 0.0401(2) Uani 1 2 d S . P . .
O11 O 0.1857(4) 0.47610(16) 0.4726(3) 0.0586(10) Uani 1 1 d . . . . .
O12 O 0.3330(4) 0.47978(13) 0.3819(3) 0.0492(9) Uani 1 1 d . . . . .
C11 C 0.2261(5) 0.47898(19) 0.3854(4) 0.0503(13) Uani 1 1 d . . . . .
C12 C 0.1288(5) 0.4816(2) 0.2705(4) 0.0545(13) Uani 1 1 d . . . . .
C13 C 0.0070(6) 0.4778(3) 0.2492(5) 0.0657(16) Uani 1 1 d . . . . .
H13 H -0.027489 0.469710 0.312127 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0584(6) 0.4865(3) 0.1314(5) 0.0692(17) Uani 1 1 d . . . . .
H14 H -0.141130 0.486793 0.102609 0.083 Uiso 1 1 calc R U . . .
C15 C 0.0176(5) 0.4949(2) 0.0623(5) 0.0567(14) Uani 1 1 d . . . . .
S1 S 0.16770(13) 0.49408(6) 0.14388(12) 0.0570(4) Uani 1 1 d . . . . .
O21 O 0.3651(4) 0.40183(14) 0.6258(4) 0.0693(12) Uani 1 1 d . . . . .
O22 O 0.5300(4) 0.42670(12) 0.5735(3) 0.0542(9) Uani 1 1 d . . . . .
O23 O 0.5835(3) 0.02266(12) 0.8711(3) 0.0442(8) Uani 1 1 d . . . . .
O24 O 0.7434(4) 0.05078(15) 0.8236(4) 0.0651(11) Uani 1 1 d . . . . .
C201 C 0.4711(6) 0.39577(17) 0.6106(4) 0.0526(14) Uani 1 1 d . . . . .
C202 C 0.5186(6) 0.3428(2) 0.6413(6) 0.0748(16) Uani 1 1 d D U . . .
C203 C 0.6102(10) 0.3180(4) 0.5976(12) 0.091(3) Uani 0.681(18) 1 d D U P A 1
H203 H 0.651291 0.335289 0.549261 0.109 Uiso 0.681(18) 1 calc R U P A 1
C204 C 0.6302(11) 0.2671(4) 0.6343(12) 0.094(3) Uani 0.681(18) 1 d D U P A 1
H204 H 0.682914 0.244391 0.611875 0.112 Uiso 0.681(18) 1 calc R U P A 1
C23A C 0.6406(12) 0.3257(8) 0.659(2) 0.098(3) Uani 0.319(18) 1 d D U P A 2
H23A H 0.697552 0.347560 0.641071 0.117 Uiso 0.319(18) 1 calc R U P A 2
C24A C 0.6664(14) 0.2761(8) 0.702(2) 0.100(3) Uani 0.319(18) 1 d D U P A 2
H24A H 0.740190 0.259481 0.720177 0.120 Uiso 0.319(18) 1 calc R U P A 2
C205 C 0.5558(7) 0.2535(2) 0.7146(7) 0.0866(18) Uani 1 1 d D U . . .
C206 C 0.5531(7) 0.2025(2) 0.7635(7) 0.078(2) Uani 1 1 d . . . . .
C207 C 0.4590(7) 0.1805(2) 0.7940(7) 0.080(2) Uani 1 1 d . . . . .
H207 H 0.389801 0.198536 0.793761 0.096 Uiso 1 1 calc R U . . .
C208 C 0.4795(6) 0.1274(2) 0.8254(6) 0.0633(15) Uani 1 1 d . . . . .
H208 H 0.424365 0.105406 0.845786 0.076 Uiso 1 1 calc R U . . .
C209 C 0.5905(6) 0.11151(19) 0.8227(5) 0.0548(14) Uani 1 1 d . . . . .
C210 C 0.6435(5) 0.05910(19) 0.8403(4) 0.0505(13) Uani 1 1 d . . . . .
S21 S 0.4574(5) 0.30067(16) 0.7169(7) 0.0644(12) Uani 0.681(18) 1 d D U P A 1
S21A S 0.4425(7) 0.2955(3) 0.6857(13) 0.061(2) Uani 0.319(18) 1 d D U P A 2
S22 S 0.67009(16) 0.15999(5) 0.77785(17) 0.0703(5) Uani 1 1 d . . . . .
O1D O 0.3433(11) 0.4636(6) 0.8267(6) 0.077(3) Uani 0.547(6) 1 d D U P B 1
C11D C 0.4566(14) 0.4550(5) 0.8593(10) 0.086(3) Uani 0.547(6) 1 d D U P B 1
H11D H 0.503377 0.469209 0.812745 0.104 Uiso 0.547(6) 1 calc R U P B 1
N1D N 0.5060(11) 0.4264(4) 0.9572(10) 0.113(3) Uani 0.547(6) 1 d D U P B 1
C12D C 0.6282(13) 0.4160(7) 0.9986(13) 0.113(4) Uani 0.547(6) 1 d D U P B 1
H12A H 0.651288 0.410308 1.086748 0.170 Uiso 0.547(6) 1 calc R U P B 1
H12B H 0.671337 0.445559 0.979705 0.170 Uiso 0.547(6) 1 calc R U P B 1
H12C H 0.645837 0.385068 0.957766 0.170 Uiso 0.547(6) 1 calc R U P B 1
C13D C 0.4371(17) 0.4046(8) 1.0275(17) 0.130(3) Uani 0.547(6) 1 d D U P B 1
H13A H 0.425193 0.367712 1.008854 0.195 Uiso 0.547(6) 1 calc R U P B 1
H13B H 0.361382 0.422150 1.007973 0.195 Uiso 0.547(6) 1 calc R U P B 1
H13C H 0.477243 0.409012 1.114251 0.195 Uiso 0.547(6) 1 calc R U P B 1
O1B O 0.3757(14) 0.4607(8) 0.8202(8) 0.083(3) Uani 0.453(6) 1 d D U P B 2
C11B C 0.3588(12) 0.4152(7) 0.8640(14) 0.099(3) Uani 0.453(6) 1 d D U P B 2
H11B H 0.331422 0.387117 0.810046 0.119 Uiso 0.453(6) 1 calc R U P B 2
N1B N 0.3797(11) 0.4083(6) 0.9829(14) 0.123(3) Uani 0.453(6) 1 d D U P B 2
C12B C 0.3624(19) 0.3593(8) 1.031(2) 0.134(5) Uani 0.453(6) 1 d D U P B 2
H12D H 0.333665 0.364139 1.102375 0.201 Uiso 0.453(6) 1 calc R U P B 2
H12E H 0.436537 0.340439 1.055128 0.201 Uiso 0.453(6) 1 calc R U P B 2
H12F H 0.305189 0.339453 0.969114 0.201 Uiso 0.453(6) 1 calc R U P B 2
C13B C 0.422(2) 0.4494(7) 1.0664(17) 0.114(4) Uani 0.453(6) 1 d D U P B 2
H13D H 0.393483 0.444780 1.138080 0.171 Uiso 0.453(6) 1 calc R U P B 2
H13E H 0.393484 0.482426 1.027274 0.171 Uiso 0.453(6) 1 calc R U P B 2
H13F H 0.507174 0.449184 1.091402 0.171 Uiso 0.453(6) 1 calc R U P B 2
O2D O 0.1388(5) 0.4292(2) 0.6734(5) 0.0854(15) Uani 1 1 d . U . . .
C21D C 0.0451(11) 0.4217(4) 0.6162(11) 0.116(3) Uani 1 1 d . U . . .
H21D H 0.022421 0.435536 0.536151 0.140 Uiso 1 1 calc R U . . .
N2D N -0.0392(10) 0.3940(4) 0.6532(12) 0.140(3) Uani 1 1 d . U . . .
C22D C -0.1552(12) 0.3899(5) 0.5776(14) 0.160(4) Uani 1 1 d . U . . .
H22A H -0.174348 0.353443 0.558894 0.240 Uiso 1 1 calc R U . . .
H22B H -0.162873 0.408967 0.501783 0.240 Uiso 1 1 calc R U . . .
H22C H -0.208768 0.404492 0.619666 0.240 Uiso 1 1 calc R U . . .
C23D C -0.0158(13) 0.3761(5) 0.7741(15) 0.165(4) Uani 1 1 d . U . . .
H23B H -0.085485 0.380245 0.801944 0.248 Uiso 1 1 calc R U . . .
H23C H 0.048588 0.396079 0.826739 0.248 Uiso 1 1 calc R U . . .
H23D H 0.005912 0.339457 0.777449 0.248 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 0.0046 0.0022 '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'
N N 0.0087 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0147 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1503 0.1565 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3455 1.1930 '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
_geom_angle_publ_flag
O11 Co1 O21 99.06(19) . . ?
O11 Co1 O23 95.73(17) . 2_656 ?
O11 Co1 O24 90.81(18) . 2_656 ?
O11 Co1 C210 94.67(17) . 2_656 ?
O11 Co1 O1D 167.0(4) . . ?
O11 Co1 O1B 178.8(5) . . ?
O11 Co1 O2D 87.3(2) . . ?
O21 Co1 O23 97.73(19) . 2_656 ?
O21 Co1 O24 158.27(19) . 2_656 ?
O21 Co1 C210 128.3(2) . 2_656 ?
O21 Co1 O1D 89.6(4) . . ?
O21 Co1 O1B 81.6(6) . . ?
O21 Co1 O2D 93.0(2) . . ?
O23 Co1 O24 61.83(16) 2_656 2_656 ?
O23 Co1 C210 31.09(16) 2_656 2_656 ?
O24 Co1 C210 30.76(18) 2_656 2_656 ?
O1D Co1 O23 92.7(5) . 2_656 ?
O1D Co1 O24 84.4(4) . 2_656 ?
O1D Co1 C210 87.4(5) . 2_656 ?
O1D Co1 O2D 82.5(5) . . ?
O1B Co1 C210 85.6(6) . 2_656 ?
O1B Co1 O2D 91.7(6) . . ?
O2D Co1 O23 168.18(18) . 2_656 ?
O2D Co1 O24 106.8(2) . 2_656 ?
O2D Co1 C210 137.4(2) . 2_656 ?
O12 Co2 O12 180.0 . 3_666 ?
O22 Co2 O12 86.76(15) . 3_666 ?
O22 Co2 O12 86.76(15) 3_666 . ?
O22 Co2 O12 93.24(15) 3_666 3_666 ?
O22 Co2 O12 93.25(15) . . ?
O22 Co2 O22 180.0 . 3_666 ?
O22 Co2 O23 88.19(15) . 4_565 ?
O22 Co2 O23 88.19(15) 3_666 2_656 ?
O22 Co2 O23 91.81(15) . 2_656 ?
O22 Co2 O23 91.81(15) 3_666 4_565 ?
O23 Co2 O12 88.18(18) 2_656 . ?
O23 Co2 O12 88.18(18) 4_565 3_666 ?
O23 Co2 O12 91.82(18) 2_656 3_666 ?
O23 Co2 O12 91.82(18) 4_565 . ?
O23 Co2 O23 180.0 4_565 2_656 ?
C11 O11 Co1 124.2(4) . . ?
C11 O12 Co2 137.8(3) . . ?
O11 C11 O12 130.4(5) . . ?
O11 C11 C12 109.4(6) . . ?
O12 C11 C12 120.2(5) . . ?
C11 C12 S1 115.8(5) . . ?
C13 C12 C11 131.2(5) . . ?
C13 C12 S1 113.0(4) . . ?
C12 C13 H13 122.2 . . ?
C14 C13 C12 115.5(6) . . ?
C14 C13 H13 122.2 . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.8(6) . . ?
C15 C14 H14 126.1 . . ?
C14 C15 C15 124.1(7) . 3_565 ?
C14 C15 S1 115.4(4) . . ?
C15 C15 S1 120.5(6) 3_565 . ?
C12 S1 C15 88.3(3) . . ?
C201 O21 Co1 128.9(3) . . ?
C201 O22 Co2 134.0(4) . . ?
Co2 O23 Co1 112.59(15) 2_646 2_646 ?
C210 O23 Co1 88.0(3) . 2_646 ?
C210 O23 Co2 144.2(3) . 2_646 ?
C210 O24 Co1 87.9(3) . 2_646 ?
O21 C201 C202 113.0(5) . . ?
O22 C201 O21 129.2(5) . . ?
O22 C201 C202 117.9(6) . . ?
C201 C202 S21 121.7(5) . . ?
C201 C202 S21A 122.5(6) . . ?
C203 C202 C201 126.2(6) . . ?
C203 C202 S21 111.5(5) . . ?
C23A C202 C201 127.1(10) . . ?
C23A C202 S21A 109.6(10) . . ?
C202 C203 H203 123.5 . . ?
C204 C203 C202 113.1(8) . . ?
C204 C203 H203 123.5 . . ?
C203 C204 H204 125.3 . . ?
C203 C204 C205 109.3(8) . . ?
C205 C204 H204 125.3 . . ?
C202 C23A H23A 122.0 . . ?
C24A C23A C202 115.9(16) . . ?
C24A C23A H23A 122.0 . . ?
C23A C24A H24A 126.7 . . ?
C23A C24A C205 106.6(15) . . ?
C205 C24A H24A 126.7 . . ?
C204 C205 S21 112.1(6) . . ?
C24A C205 S21A 114.4(9) . . ?
C206 C205 C204 122.7(7) . . ?
C206 C205 C24A 121.1(10) . . ?
C206 C205 S21 124.0(6) . . ?
C206 C205 S21A 124.0(6) . . ?
C205 C206 S22 120.5(6) . . ?
C207 C206 C205 125.7(6) . . ?
C207 C206 S22 113.6(4) . . ?
C206 C207 H207 124.3 . . ?
C206 C207 C208 111.4(6) . . ?
C208 C207 H207 124.3 . . ?
C207 C208 H208 124.0 . . ?
C209 C208 C207 112.1(6) . . ?
C209 C208 H208 124.0 . . ?
C208 C209 C210 129.5(5) . . ?
C208 C209 S22 113.4(4) . . ?
C210 C209 S22 116.8(5) . . ?
O23 C210 Co1 60.9(3) . 2_646 ?
O23 C210 C209 117.0(5) . . ?
O24 C210 Co1 61.3(3) . 2_646 ?
O24 C210 O23 122.1(5) . . ?
O24 C210 C209 120.9(5) . . ?
C209 C210 Co1 175.8(4) . 2_646 ?
C202 S21 C205 93.0(4) . . ?
C202 S21A C205 93.1(5) . . ?
C209 S22 C206 89.5(3) . . ?
C11D O1D Co1 110.7(8) . . ?
O1D C11D H11D 119.8 . . ?
O1D C11D N1D 120.4(14) . . ?
N1D C11D H11D 119.8 . . ?
C11D N1D C12D 123.4(13) . . ?
C11D N1D C13D 120.5(14) . . ?
C13D N1D C12D 116.1(12) . . ?
N1D C12D H12A 109.5 . . ?
N1D C12D H12B 109.5 . . ?
N1D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N1D C13D H13A 109.5 . . ?
N1D C13D H13B 109.5 . . ?
N1D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
C11B O1B Co1 111.5(11) . . ?
O1B C11B H11B 119.8 . . ?
O1B C11B N1B 120.5(16) . . ?
N1B C11B H11B 119.8 . . ?
C11B N1B C12B 120.9(16) . . ?
C11B N1B C13B 121.2(16) . . ?
C12B N1B C13B 117.8(13) . . ?
N1B C12B H12D 109.5 . . ?
N1B C12B H12E 109.5 . . ?
N1B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1B C13B H13D 109.5 . . ?
N1B C13B H13E 109.5 . . ?
N1B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C21D O2D Co1 133.9(7) . . ?
O2D C21D H21D 117.0 . . ?
O2D C21D N2D 126.0(12) . . ?
N2D C21D H21D 117.0 . . ?
C21D N2D C22D 121.3(12) . . ?
C21D N2D C23D 120.5(12) . . ?
C23D N2D C22D 117.6(12) . . ?
N2D C22D H22A 109.5 . . ?
N2D C22D H22B 109.5 . . ?
N2D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2D C23D H23B 109.5 . . ?
N2D C23D H23C 109.5 . . ?
N2D C23D H23D 109.5 . . ?
H23B C23D H23C 109.5 . . ?
H23B C23D H23D 109.5 . . ?
H23C C23D H23D 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 1.958(4) . ?
Co1 O21 2.037(4) . ?
Co1 O23 2.187(4) 2_656 ?
Co1 O24 2.197(4) 2_656 ?
Co1 C210 2.502(5) 2_656 ?
Co1 O1D 2.041(7) . ?
Co1 O1B 2.049(8) . ?
Co1 O2D 2.088(6) . ?
Co2 O12 2.136(5) . ?
Co2 O12 2.136(5) 3_666 ?
Co2 O22 2.064(3) . ?
Co2 O22 2.064(3) 3_666 ?
Co2 O23 2.089(4) 2_656 ?
Co2 O23 2.089(4) 4_565 ?
O11 C11 1.229(7) . ?
O12 C11 1.290(7) . ?
C11 C12 1.491(7) . ?
C12 C13 1.411(10) . ?
C12 S1 1.676(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C15 C15 1.395(10) 3_565 ?
C15 S1 1.773(7) . ?
O21 C201 1.336(8) . ?
O22 C201 1.219(7) . ?
O23 C210 1.293(6) . ?
O24 C210 1.281(8) . ?
C201 C202 1.486(7) . ?
C202 C203 1.475(10) . ?
C202 C23A 1.484(12) . ?
C202 S21 1.684(7) . ?
C202 S21A 1.688(8) . ?
C203 H203 0.9500 . ?
C203 C204 1.382(11) . ?
C204 H204 0.9500 . ?
C204 C205 1.492(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.379(13) . ?
C24A H24A 0.9500 . ?
C24A C205 1.489(12) . ?
C205 C206 1.437(8) . ?
C205 S21 1.700(7) . ?
C205 S21A 1.694(9) . ?
C206 C207 1.392(10) . ?
C206 S22 1.751(7) . ?
C207 H207 0.9500 . ?
C207 C208 1.422(7) . ?
C208 H208 0.9500 . ?
C208 C209 1.399(9) . ?
C209 C210 1.486(7) . ?
C209 S22 1.738(6) . ?
O1D C11D 1.318(18) . ?
C11D H11D 0.9500 . ?
C11D N1D 1.333(15) . ?
N1D C12D 1.429(14) . ?
N1D C13D 1.422(14) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
O1B C11B 1.318(19) . ?
C11B H11B 0.9500 . ?
C11B N1B 1.325(16) . ?
N1B C12B 1.422(14) . ?
N1B C13B 1.423(14) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
O2D C21D 1.144(12) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.397(14) . ?
N2D C22D 1.416(15) . ?
N2D C23D 1.412(18) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C23D H23D 0.9800 . ?
