#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:57:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705143.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_7705143
loop_
_publ_author_name
'Laha, Biswajit'
'Khullar, Sadhika'
'Gogia, Alisha'
'Mandal, Sanjay K.'
_publ_section_title
;
 Effecting structural diversity in a series of Co(II)-organic frameworks
 by the interplay between rigidity of a dicarboxylate and flexibility of
 bis(tridentate) spanning ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12298
_journal_page_last               12310
_journal_paper_doi               10.1039/d0dt02153a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
;
2(C21 H20 Co N3 O4 S), C
H4 O, 2H2 O, O0.50
;
_chemical_formula_sum            'C43 H48 Co2 N6 O11.5 S2'
_chemical_formula_weight         1014.85
_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   mixed
_atom_sites_solution_primary     iterative
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                117.14(2)
_cell_angle_beta                 90.21(3)
_cell_angle_gamma                105.58(2)
_cell_formula_units_Z            2
_cell_length_a                   9.911(18)
_cell_length_b                   15.89(3)
_cell_length_c                   16.97(3)
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      20.7699
_cell_measurement_theta_min      2.1669
_cell_volume                     2266(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23875
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.908
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0638
_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)+(0.1080P)²+0.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                5018
_reflns_number_total             7966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02153a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7705142--7705145.cif.'
_cod_original_cell_volume        2266.(7)
_cod_original_formula_sum        'C43 H48 Co2 N6 O11.50 S2'
_cod_database_code               7705143
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 -0.02804(8) 0.79533(6) 0.08062(5) 0.0269(2) Uani d . . . 1 . .
Co Co2 0.64784(8) 0.19311(6) 0.41825(5) 0.0304(3) Uani d . . . 1 . .
N N1 0.0302(4) 0.9495(3) 0.1262(3) 0.0245(11) Uani d . . . 1 . .
N N2 0.0879(4) 0.8570(3) 0.2162(3) 0.0209(10) Uani d . . . 1 . .
N N3 -0.0633(5) 0.6657(3) 0.0914(3) 0.0277(11) Uani d . . . 1 . .
N N4 0.5656(5) 0.0379(3) 0.3723(3) 0.0252(11) Uani d . . . 1 . .
N N5 0.7101(4) 0.1302(3) 0.2834(3) 0.0238(11) Uani d . . . 1 . .
N N6 0.7352(5) 0.3229(4) 0.4082(4) 0.0382(13) Uani d . . . 1 . .
O O1 0.8173(4) 0.7380(3) -0.0333(3) 0.0326(10) Uani d . . . 1 . .
O O2 0.1597(4) 0.7829(3) 0.0346(3) 0.0328(10) Uani d . . . 1 . .
O O3 0.1155(4) 0.7349(3) -0.1127(3) 0.0332(10) Uani d . . . 1 . .
O O4 0.7508(4) 0.8008(3) 0.0998(3) 0.0314(10) Uani d . . . 1 . .
O O5 0.8595(4) 0.2939(4) 0.6124(3) 0.0450(12) Uani d . . . 1 . .
O O6 1.5442(4) 0.2522(3) 0.5315(3) 0.0385(11) Uani d . . . 1 . .
O O7 0.8437(4) 0.1987(3) 0.4645(3) 0.0327(10) Uani d . . . 1 . .
O O8 1.4256(4) 0.1946(3) 0.3986(3) 0.0390(11) Uani d . . . 1 . .
O O11 0.592(2) 0.5932(14) 0.6400(13) 0.158(7) Uiso d . P . 0.5 . .
O O12 0.3875(6) 0.5929(6) 0.1429(4) 0.099(2) Uani d . . . 1 . .
H H12A 0.3804 0.6127 0.1961 0.149 Uiso calc U . R 1 . .
S S1 0.45263(14) 0.77826(11) 0.03842(9) 0.0243(4) Uani d . . . 1 . .
S S2 1.14501(14) 0.21404(11) 0.45952(10) 0.0256(4) Uani d . . . 1 . .
C C1 0.1909(5) 0.7540(4) -0.0447(4) 0.0239(13) Uani d . . . 1 . .
C C2 0.3342(5) 0.7391(4) -0.0549(4) 0.0237(13) Uani d . . . 1 . .
C C3 0.3900(5) 0.6985(4) -0.1317(4) 0.0271(13) Uani d . . . 1 . .
H H1 0.3407 0.6729 -0.1885 0.032 Uiso calc U . R 1 . .
C C4 0.5316(6) 0.6993(4) -0.1160(4) 0.0287(14) Uani d . . . 1 . .
H H2 0.5852 0.6743 -0.1611 0.034 Uiso calc U . R 1 . .
C C5 0.5796(5) 0.7416(4) -0.0262(4) 0.0261(13) Uani d . . . 1 . .
C C6 0.7227(6) 0.7610(4) 0.0168(4) 0.0263(13) Uani d . . . 1 . .
C C7 -0.0248(6) 0.9982(5) 0.0944(4) 0.0307(14) Uani d . . . 1 . .
H H3 -0.1039 0.9623 0.0504 0.037 Uiso calc U . R 1 . .
C C8 0.0295(6) 1.0989(5) 0.1233(4) 0.0342(15) Uani d . . . 1 . .
H H4 -0.0113 1.1297 0.0989 0.041 Uiso calc U . R 1 . .
C C9 0.1466(6) 1.1528(5) 0.1897(4) 0.0329(15) Uani d . . . 1 . .
H H5 0.1863 1.2206 0.2106 0.039 Uiso calc U . R 1 . .
C C10 0.2030(6) 1.1037(4) 0.2241(4) 0.0305(14) Uani d . . . 1 . .
H H6 0.2803 1.1385 0.2695 0.037 Uiso calc U . R 1 . .
C C11 0.1436(5) 1.0023(4) 0.1907(4) 0.0220(12) Uani d . . . 1 . .
C C12 0.2036(5) 0.9422(4) 0.2233(4) 0.0223(12) Uani d . . . 1 . .
H H7 0.2743 0.9187 0.1873 0.027 Uiso calc U . R 1 . .
H H8 0.2487 0.9841 0.2851 0.027 Uiso calc U . R 1 . .
C C13 -0.0047(5) 0.8869(4) 0.2867(4) 0.0222(12) Uani d . . . 1 . .
H H9 -0.0802 0.8279 0.2763 0.027 Uiso calc U . R 1 . .
H H10 -0.0483 0.931 0.279 0.027 Uiso calc U . R 1 . .
C C14 0.0655(5) 0.9384(4) 0.3846(3) 0.0221(12) Uani d . . . 1 . .
H H11 0.1019 0.8927 0.3949 0.027 Uiso calc U . R 1 . .
H H12 0.1452 0.9952 0.3951 0.027 Uiso calc U . R 1 . .
C C15 -0.0361(5) 0.9730(4) 0.4514(3) 0.0217(12) Uani d . . . 1 . .
H H13 -0.1142 0.9159 0.4423 0.026 Uiso calc U . R 1 . .
H H14 -0.0747 1.017 0.44 0.026 Uiso calc U . R 1 . .
C C16 0.1380(5) 0.7740(4) 0.2119(4) 0.0249(13) Uani d . . . 1 . .
H H16 0.1587 0.7841 0.272 0.03 Uiso calc U . R 1 . .
H H15 0.2246 0.7744 0.1854 0.03 Uiso calc U . R 1 . .
C C17 0.0271(5) 0.6746(4) 0.1569(4) 0.0264(13) Uani d . . . 1 . .
C C18 0.0224(6) 0.5929(4) 0.1698(4) 0.0314(14) Uani d . . . 1 . .
H H17 0.0841 0.5998 0.2153 0.038 Uiso calc U . R 1 . .
O O9 0.6726(7) 0.4187(5) 0.7054(4) 0.0830(19) Uani d . . G 1 . .
H H9A 0.6591 0.3701 0.653 0.124 Uiso d U . G 1 . .
H H9B 0.7393 0.4676 0.7093 0.124 Uiso d U . G 1 . .
C C19 -0.0748(7) 0.5020(5) 0.1143(4) 0.0418(17) Uani d . . . 1 . .
H H18 -0.0779 0.4469 0.1214 0.05 Uiso calc U . R 1 . .
C C20 -0.1673(7) 0.4934(5) 0.0481(4) 0.0401(16) Uani d . . . 1 . .
H H19 -0.2346 0.4331 0.0107 0.048 Uiso calc U . R 1 . .
C C21 -0.1574(6) 0.5754(4) 0.0390(4) 0.0319(15) Uani d . . . 1 . .
H H20 -0.2193 0.5691 -0.0062 0.038 Uiso calc U . R 1 . .
C C22 0.9087(6) 0.2510(4) 0.5436(4) 0.0259(13) Uani d . . . 1 . .
C C23 1.0645(5) 0.2622(4) 0.5530(4) 0.0224(12) Uani d . . . 1 . .
C C24 1.1611(6) 0.3089(4) 0.6297(4) 0.0303(14) Uani d . . . 1 . .
H H21 1.1379 0.3404 0.6868 0.036 Uiso calc U . R 1 . .
C C25 1.2978(6) 0.3043(5) 0.6133(4) 0.0313(14) Uani d . . . 1 . .
H H22 1.3742 0.3319 0.6585 0.038 Uiso calc U . R 1 . .
C C26 1.3076(6) 0.2555(4) 0.5251(4) 0.0261(13) Uani d . . . 1 . .
C C27 1.4321(6) 0.2323(4) 0.4822(4) 0.0285(14) Uani d . . . 1 . .
C C28 0.4663(6) -0.0072(4) 0.4053(4) 0.0285(14) Uani d . . . 1 . .
H H23 0.4189 0.0302 0.4484 0.034 Uiso calc U . R 1 . .
C C29 0.4319(6) -0.1081(5) 0.3770(4) 0.0351(15) Uani d . . . 1 . .
H H24 0.3644 -0.1374 0.4022 0.042 Uiso calc U . R 1 . .
C C30 0.4987(6) -0.1646(5) 0.3112(4) 0.0331(15) Uani d . . . 1 . .
H H25 0.4779 -0.2323 0.2918 0.04 Uiso calc U . R 1 . .
C C31 0.5979(6) -0.1180(4) 0.2747(4) 0.0263(13) Uani d . . . 1 . .
H H26 0.642 -0.1546 0.2286 0.032 Uiso calc U . R 1 . .
C C32 0.6300(5) -0.0173(4) 0.3075(4) 0.0217(13) Uani d . . . 1 . .
C C33 0.7433(6) 0.0401(4) 0.2737(4) 0.0245(13) Uani d . . . 1 . .
H H28 0.8352 0.0596 0.3078 0.029 Uiso calc U . R 1 . .
H H27 0.7472 -0.0023 0.2113 0.029 Uiso calc U . R 1 . .
C C34 0.5911(5) 0.1040(4) 0.2129(4) 0.0235(13) Uani d . . . 1 . .
H H30 0.569 0.1642 0.2249 0.028 Uiso calc U . R 1 . .
H H29 0.5081 0.0598 0.2192 0.028 Uiso calc U . R 1 . .
C C35 0.6174(5) 0.0549(4) 0.1157(3) 0.0240(13) Uani d . . . 1 . .
H H31 0.6442 -0.0038 0.1036 0.029 Uiso calc U . R 1 . .
H H32 0.6958 0.1004 0.1073 0.029 Uiso calc U . R 1 . .
C C36 0.4867(5) 0.0251(4) 0.0486(3) 0.0232(12) Uani d . . . 1 . .
H H33 0.4079 -0.0198 0.0574 0.028 Uiso calc U . R 1 . .
H H34 0.4607 0.0839 0.0601 0.028 Uiso calc U . R 1 . .
C C37 0.8345(5) 0.2093(4) 0.2886(4) 0.0254(13) Uani d . . . 1 . .
H H36 0.8456 0.2001 0.2287 0.03 Uiso calc U . R 1 . .
H H35 0.9186 0.2038 0.3128 0.03 Uiso calc U . R 1 . .
C C38 0.8220(6) 0.3124(4) 0.3466(4) 0.0296(14) Uani d . . . 1 . .
C C39 0.9045(7) 0.3922(5) 0.3390(5) 0.0419(17) Uani d . . . 1 . .
H H37 0.9657 0.3832 0.2965 0.05 Uiso calc U . R 1 . .
C C40 0.8956(8) 0.4864(6) 0.3953(6) 0.063(2) Uani d . . . 1 . .
H H38 0.9496 0.5409 0.3902 0.076 Uiso calc U . R 1 . .
C C41 0.8067(9) 0.4978(5) 0.4581(6) 0.063(2) Uani d . . . 1 . .
H H39 0.7997 0.5603 0.497 0.076 Uiso calc U . R 1 . .
C C42 0.7282(8) 0.4155(5) 0.4627(5) 0.055(2) Uani d . . . 1 . .
H H40 0.6671 0.4234 0.5053 0.066 Uiso calc U . R 1 . .
C C43 0.5255(9) 0.5836(7) 0.1286(6) 0.089(3) Uani d . . . 1 . .
H H43 0.5941 0.6387 0.1768 0.133 Uiso calc U . R 1 . .
H H44 0.5457 0.5829 0.0731 0.133 Uiso calc U . R 1 . .
H H42 0.5296 0.5228 0.1262 0.133 Uiso calc U . R 1 . .
O O10 0.1538(7) 0.3889(6) 0.2042(5) 0.112(3) Uani d . . G 1 . .
H H10B 0.1925 0.3981 0.2533 0.167 Uiso d U . G 1 . .
H H10A 0.2228 0.4046 0.1788 0.167 Uiso d U . G 1 . .
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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 N3 . . 91.27(18) ?
O2 Co1 N1 . . 93.60(17) ?
N3 Co1 N1 . . 156.51(19) ?
O2 Co1 O1 . 1_455 107.1(2) ?
N3 Co1 O1 . 1_455 97.97(18) ?
N1 Co1 O1 . 1_455 102.52(17) ?
O2 Co1 N2 . . 86.69(19) ?
N3 Co1 N2 . . 79.90(18) ?
N1 Co1 N2 . . 77.46(16) ?
O1 Co1 N2 1_455 . 166.18(16) ?
O2 Co1 O4 . 1_455 167.23(16) ?
N3 Co1 O4 . 1_455 93.19(17) ?
N1 Co1 O4 . 1_455 87.05(16) ?
O1 Co1 O4 1_455 1_455 60.46(17) ?
N2 Co1 O4 . 1_455 105.88(18) ?
O2 Co1 C6 . 1_455 137.7(2) ?
N3 Co1 C6 . 1_455 96.59(18) ?
N1 Co1 C6 . 1_455 95.19(18) ?
O1 Co1 C6 1_455 1_455 30.73(17) ?
N2 Co1 C6 . 1_455 135.59(18) ?
O4 Co1 C6 1_455 1_455 29.73(18) ?
O7 Co2 N6 . . 91.3(2) ?
O7 Co2 N4 . . 92.41(18) ?
N6 Co2 N4 . . 156.6(2) ?
O7 Co2 O6 . 1_455 107.18(19) ?
N6 Co2 O6 . 1_455 98.7(2) ?
N4 Co2 O6 . 1_455 102.20(19) ?
O7 Co2 N5 . . 86.43(19) ?
N6 Co2 N5 . . 79.6(2) ?
N4 Co2 N5 . . 77.66(18) ?
O6 Co2 N5 1_455 . 166.35(15) ?
O7 Co2 O8 . 1_455 167.33(17) ?
N6 Co2 O8 . 1_455 93.33(19) ?
N4 Co2 O8 . 1_455 87.97(18) ?
O6 Co2 O8 1_455 1_455 60.46(18) ?
N5 Co2 O8 . 1_455 105.99(18) ?
O7 Co2 C27 . 1_455 137.4(2) ?
N6 Co2 C27 . 1_455 97.6(2) ?
N4 Co2 C27 . 1_455 95.2(2) ?
O6 Co2 C27 1_455 1_455 30.33(17) ?
N5 Co2 C27 . 1_455 136.13(18) ?
O8 Co2 C27 1_455 1_455 30.14(18) ?
C7 N1 C11 . . 117.7(5) ?
C7 N1 Co1 . . 128.0(4) ?
C11 N1 Co1 . . 114.1(3) ?
C12 N2 C13 . . 112.6(4) ?
C12 N2 C16 . . 113.4(4) ?
C13 N2 C16 . . 111.6(4) ?
C12 N2 Co1 . . 102.7(3) ?
C13 N2 Co1 . . 111.9(3) ?
C16 N2 Co1 . . 103.9(3) ?
C21 N3 C17 . . 117.7(5) ?
C21 N3 Co1 . . 128.3(4) ?
C17 N3 Co1 . . 113.8(4) ?
C28 N4 C32 . . 118.7(5) ?
C28 N4 Co2 . . 126.7(4) ?
C32 N4 Co2 . . 114.4(4) ?
C37 N5 C33 . . 114.0(4) ?
C37 N5 C34 . . 112.2(4) ?
C33 N5 C34 . . 111.5(4) ?
C37 N5 Co2 . . 104.0(3) ?
C33 N5 Co2 . . 103.5(3) ?
C34 N5 Co2 . . 111.0(3) ?
C38 N6 C42 . . 117.8(6) ?
C38 N6 Co2 . . 113.5(4) ?
C42 N6 Co2 . . 128.1(5) ?
C6 O1 Co1 . 1_655 91.1(4) ?
C1 O2 Co1 . . 130.3(3) ?
C6 O4 Co1 . 1_655 87.3(3) ?
C27 O6 Co2 . 1_655 91.5(4) ?
C22 O7 Co2 . . 127.1(4) ?
C27 O8 Co2 . 1_655 86.7(3) ?
C5 S1 C2 . . 91.5(3) ?
C23 S2 C26 . . 91.5(3) ?
O3 C1 O2 . . 127.5(5) ?
O3 C1 C2 . . 117.7(5) ?
O2 C1 C2 . . 114.8(5) ?
C3 C2 C1 . . 128.2(5) ?
C3 C2 S1 . . 111.8(4) ?
C1 C2 S1 . . 120.1(4) ?
C2 C3 C4 . . 112.9(5) ?
C5 C4 C3 . . 111.9(5) ?
C4 C5 C6 . . 128.0(5) ?
C4 C5 S1 . . 111.9(4) ?
C6 C5 S1 . . 120.0(5) ?
O4 C6 O1 . . 121.1(5) ?
O4 C6 C5 . . 120.6(5) ?
O1 C6 C5 . . 118.3(5) ?
O4 C6 Co1 . 1_655 63.0(3) ?
O1 C6 Co1 . 1_655 58.1(3) ?
C5 C6 Co1 . 1_655 175.9(5) ?
N1 C7 C8 . . 123.7(5) ?
C7 C8 C9 . . 118.2(5) ?
C10 C9 C8 . . 118.7(6) ?
C9 C10 C11 . . 119.6(5) ?
N1 C11 C10 . . 122.1(5) ?
N1 C11 C12 . . 115.4(5) ?
C10 C11 C12 . . 122.5(5) ?
N2 C12 C11 . . 109.6(4) ?
N2 C13 C14 . . 117.2(4) ?
C15 C14 C13 . . 112.9(4) ?
C14 C15 C15 . 2_576 112.5(5) ?
N2 C16 C17 . . 111.0(4) ?
N3 C17 C18 . . 121.0(5) ?
N3 C17 C16 . . 117.7(5) ?
C18 C17 C16 . . 121.3(5) ?
C19 C18 C17 . . 119.3(6) ?
C18 C19 C20 . . 119.6(6) ?
C21 C20 C19 . . 118.3(6) ?
N3 C21 C20 . . 124.1(6) ?
O5 C22 O7 . . 127.5(5) ?
O5 C22 C23 . . 117.5(5) ?
O7 C22 C23 . . 115.0(5) ?
C24 C23 C22 . . 128.8(5) ?
C24 C23 S2 . . 110.7(4) ?
C22 C23 S2 . . 120.5(4) ?
C23 C24 C25 . . 113.4(5) ?
C26 C25 C24 . . 113.2(5) ?
C25 C26 C27 . . 128.9(5) ?
C25 C26 S2 . . 111.2(4) ?
C27 C26 S2 . . 119.9(4) ?
O8 C27 O6 . . 121.3(6) ?
O8 C27 C26 . . 120.1(5) ?
O6 C27 C26 . . 118.6(6) ?
O8 C27 Co2 . 1_655 63.1(3) ?
O6 C27 Co2 . 1_655 58.2(3) ?
C26 C27 Co2 . 1_655 176.5(4) ?
N4 C28 C29 . . 121.9(6) ?
C30 C29 C28 . . 119.5(6) ?
C29 C30 C31 . . 118.4(6) ?
C32 C31 C30 . . 119.2(6) ?
N4 C32 C31 . . 122.3(5) ?
N4 C32 C33 . . 115.5(5) ?
C31 C32 C33 . . 122.2(5) ?
N5 C33 C32 . . 110.4(4) ?
N5 C34 C35 . . 116.5(4) ?
C34 C35 C36 . . 112.6(5) ?
C36 C36 C35 2_655 . 112.3(6) ?
N5 C37 C38 . . 112.5(5) ?
N6 C38 C39 . . 121.9(6) ?
N6 C38 C37 . . 117.6(5) ?
C39 C38 C37 . . 120.4(6) ?
C38 C39 C40 . . 119.5(7) ?
C41 C40 C39 . . 119.1(7) ?
C40 C41 C42 . . 118.6(7) ?
N6 C42 C41 . . 123.1(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 . 2.044(5) ?
Co1 N3 . 2.087(6) ?
Co1 N1 . 2.108(6) ?
Co1 O1 1_455 2.130(5) ?
Co1 N2 . 2.211(6) ?
Co1 O4 1_455 2.237(5) ?
Co1 C6 1_455 2.508(7) ?
Co2 O7 . 2.055(5) ?
Co2 N6 . 2.096(6) ?
Co2 N4 . 2.125(6) ?
Co2 O6 1_455 2.125(5) ?
Co2 N5 . 2.208(6) ?
Co2 O8 1_455 2.235(5) ?
Co2 C27 1_455 2.501(7) ?
N1 C7 . 1.340(7) ?
N1 C11 . 1.346(7) ?
N2 C12 . 1.476(7) ?
N2 C13 . 1.491(7) ?
N2 C16 . 1.503(7) ?
N3 C21 . 1.353(7) ?
N3 C17 . 1.356(7) ?
N4 C28 . 1.337(7) ?
N4 C32 . 1.345(7) ?
N5 C37 . 1.473(7) ?
N5 C33 . 1.492(7) ?
N5 C34 . 1.505(7) ?
N6 C38 . 1.336(8) ?
N6 C42 . 1.358(8) ?
O1 C6 . 1.282(7) ?
O1 Co1 1_655 2.130(5) ?
O2 C1 . 1.278(7) ?
O3 C1 . 1.239(7) ?
O4 C6 . 1.245(7) ?
O4 Co1 1_655 2.237(5) ?
O5 C22 . 1.234(7) ?
O6 C27 . 1.263(7) ?
O6 Co2 1_655 2.125(5) ?
O7 C22 . 1.263(7) ?
O8 C27 . 1.258(7) ?
O8 Co2 1_655 2.235(5) ?
O12 C43 . 1.424(10) ?
S1 C5 . 1.717(6) ?
S1 C2 . 1.723(6) ?
S2 C23 . 1.723(6) ?
S2 C26 . 1.736(6) ?
C1 C2 . 1.500(8) ?
C2 C3 . 1.360(8) ?
C3 C4 . 1.423(8) ?
C4 C5 . 1.374(8) ?
C5 C6 . 1.480(7) ?
C6 Co1 1_655 2.508(7) ?
C7 C8 . 1.382(9) ?
C8 C9 . 1.387(8) ?
C9 C10 . 1.383(8) ?
C10 C11 . 1.385(8) ?
C11 C12 . 1.535(7) ?
C13 C14 . 1.537(7) ?
C14 C15 . 1.529(7) ?
C15 C15 2_576 1.530(10) ?
C16 C17 . 1.513(8) ?
C17 C18 . 1.401(8) ?
C18 C19 . 1.381(8) ?
C19 C20 . 1.381(9) ?
C20 C21 . 1.359(9) ?
C22 C23 . 1.505(8) ?
C23 C24 . 1.374(8) ?
C24 C25 . 1.398(8) ?
C25 C26 . 1.356(8) ?
C26 C27 . 1.481(8) ?
C27 Co2 1_655 2.501(7) ?
C28 C29 . 1.386(9) ?
C29 C30 . 1.379(9) ?
C30 C31 . 1.390(8) ?
C31 C32 . 1.374(8) ?
C32 C33 . 1.533(8) ?
C34 C35 . 1.528(8) ?
C35 C36 . 1.539(7) ?
C36 C36 2_655 1.530(11) ?
C37 C38 . 1.520(8) ?
C38 C39 . 1.373(9) ?
C39 C40 . 1.388(10) ?
C40 C41 . 1.365(11) ?
C41 C42 . 1.367(11) ?
