#------------------------------------------------------------------------------
#$Date: 2015-08-08 06:01:07 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153259 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054890.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_7054890
loop_
_publ_author_name
'Zitzer, Christina'
'Muesmann, Thomas W. T.'
'Christoffers, Jens'
'Wickleder, Mathias S.'
_publ_section_title
;
 1,4-Benzenedisulfonic acid (H2BDS) as terephthalic acid analogue for the
 preparation of coordination polymers: the examples of M(BDS)(NMP)3(M =
 Mn, Fe, Co; NMP = N-methylpyrrolidone)
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6117
_journal_paper_doi               10.1039/C5NJ00223K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C21 H31 Co N3 O9 S2'
_chemical_formula_sum            'C21 H31 Co N3 O9 S2'
_chemical_formula_weight         592.54
_chemical_name_common
(cobalt(II)-benzenedisulfonate)(N-methylpyrrolidone)
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.791(5)
_cell_angle_beta                 98.229(5)
_cell_angle_gamma                91.873(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1132(11)
_cell_length_b                   9.5953(12)
_cell_length_c                   14.2855(17)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.02
_cell_measurement_theta_min      2.68
_cell_volume                     1230.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.499
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         12950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+0.3169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11020
_reflns_number_total             12950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00223k1.cif
_cod_data_source_block           c:\cz426\cz426
_cod_depositor_comments
'Adding full bibliography for 7054889--7054891.cif.'
_cod_database_code               7054890
_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   0.792
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2013-4
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
Co1 Co 0.98800(2) 0.51556(2) 0.17603(2) 0.00780(2) Uani 1 1 d . .
S1 S 0.20461(2) 0.65069(2) 0.03101(2) 0.00785(3) Uani 1 1 d . .
O11 O 0.90977(6) 0.39072(6) 0.04969(4) 0.01143(9) Uani 1 1 d . .
O13 O 0.24561(7) 0.79873(6) 0.03770(5) 0.01560(11) Uani 1 1 d . .
O12 O 0.16649(6) 0.60509(7) 0.12003(4) 0.01309(10) Uani 1 1 d . .
C1 C 0.36890(8) 0.56309(8) 0.01324(5) 0.00880(10) Uani 1 1 d . .
C2 C 0.43824(8) 0.59112(8) 0.93550(5) 0.01151(12) Uani 1 1 d . .
H2 H 0.3959 0.6533 0.8918 0.014 Uiso 1 1 calc R U
C3 C 0.43004(8) 0.47246(8) 0.07779(5) 0.01133(12) Uani 1 1 d . .
H3 H 0.3823 0.4540 0.1306 0.014 Uiso 1 1 calc R U
S2 S 0.76617(2) 0.37704(2) 0.32517(2) 0.01137(3) Uani 1 1 d . .
O14 O 0.82048(7) 0.42665(7) 0.24140(4) 0.01442(10) Uani 1 1 d . .
O15 O 0.76839(9) 0.22589(7) 0.32421(5) 0.02124(13) Uani 1 1 d . .
O16 O 0.62587(7) 0.43551(8) 0.33987(5) 0.01998(13) Uani 1 1 d . .
C4 C 0.89684(9) 0.44527(8) 0.42402(5) 0.01140(12) Uani 1 1 d . .
C5 C 0.85913(9) 0.55423(9) 0.48572(5) 0.01398(13) Uani 1 1 d . .
H5 H 0.7631 0.5908 0.4757 0.017 Uiso 1 1 calc R U
C6 C 0.03719(9) 0.39076(9) 0.43795(5) 0.01441(13) Uani 1 1 d . .
H6 H 0.0620 0.3165 0.3956 0.017 Uiso 1 1 calc R U
O1 O 0.05780(6) 0.65300(6) 0.30030(4) 0.01216(9) Uani 1 1 d . .
C11 C 0.18142(8) 0.68572(8) 0.34776(5) 0.01042(11) Uani 1 1 d . .
C12 C 0.32780(9) 0.62378(10) 0.33547(6) 0.01818(15) Uani 1 1 d . .
H12A H 0.3636 0.6539 0.2778 0.022 Uiso 1 1 calc R U
H12B H 0.3190 0.5202 0.3306 0.022 Uiso 1 1 calc R U
C13 C 0.43276(10) 0.68065(10) 0.42516(6) 0.01769(14) Uani 1 1 d . .
H13A H 0.5327 0.7045 0.4099 0.021 Uiso 1 1 calc R U
H13B H 0.4419 0.6112 0.4730 0.021 Uiso 1 1 calc R U
C14 C 0.35927(9) 0.81219(9) 0.46164(6) 0.01554(13) Uani 1 1 d . .
H14A H 0.3694 0.8212 0.5318 0.019 Uiso 1 1 calc R U
H14B H 0.4031 0.8977 0.4403 0.019 Uiso 1 1 calc R U
N1 N 0.20427(8) 0.78804(7) 0.41915(5) 0.01232(11) Uani 1 1 d . .
C15 C 0.09194(10) 0.87840(10) 0.44794(6) 0.01823(15) Uani 1 1 d . .
H15A H 0.0943 0.8806 0.5168 0.022 Uiso 1 1 calc R U
H15B H -0.0060 0.8427 0.4159 0.022 Uiso 1 1 calc R U
H15C H 0.1113 0.9733 0.4306 0.022 Uiso 1 1 calc R U
O2 O 0.85359(6) 0.66471(6) 0.12148(4) 0.01222(9) Uani 1 1 d . .
C21 C 0.76102(8) 0.74402(8) 0.15013(5) 0.01119(11) Uani 1 1 d . .
C22 C 0.70097(10) 0.74680(9) 0.24325(6) 0.01648(14) Uani 1 1 d . .
H22A H 0.7823 0.7445 0.2969 0.020 Uiso 1 1 calc R U
H22B H 0.6304 0.6662 0.2436 0.020 Uiso 1 1 calc R U
C23 C 0.62236(13) 0.88494(11) 0.24952(9) 0.0283(2) Uani 1 1 d . .
H23A H 0.6858 0.9576 0.2911 0.034 Uiso 1 1 calc R U
H23B H 0.5276 0.8726 0.2748 0.034 Uiso 1 1 calc R U
C24 C 0.59435(10) 0.92550(10) 0.14650(8) 0.02231(17) Uani 1 1 d . .
H24A H 0.4906 0.9011 0.1171 0.027 Uiso 1 1 calc R U
H24B H 0.6151 1.0269 0.1440 0.027 Uiso 1 1 calc R U
N2 N 0.69858(8) 0.84260(8) 0.09926(5) 0.01553(12) Uani 1 1 d . .
C25 C 0.72591(11) 0.86395(10) 0.00389(7) 0.02173(17) Uani 1 1 d . .
H25A H 0.7659 0.9597 0.0025 0.026 Uiso 1 1 calc R U
H25B H 0.6327 0.8493 -0.0401 0.026 Uiso 1 1 calc R U
H25C H 0.7976 0.7973 -0.0152 0.026 Uiso 1 1 calc R U
O3 O 0.13218(7) 0.36112(6) 0.21736(4) 0.01333(10) Uani 1 1 d . .
C31 C 0.12165(8) 0.23057(8) 0.21057(5) 0.01018(11) Uani 1 1 d . .
C32 C 0.99302(9) 0.13571(8) 0.16193(6) 0.01431(13) Uani 1 1 d . .
H32A H 0.9829 0.1372 0.0921 0.017 Uiso 1 1 calc R U
H32B H 0.8990 0.1641 0.1834 0.017 Uiso 1 1 calc R U
C33 C 0.03303(10) 0.99028(9) 0.19173(7) 0.01739(14) Uani 1 1 d . .
H33A H -0.0210 0.9653 0.2438 0.021 Uiso 1 1 calc R U
H33B H 0.0083 0.9183 0.1374 0.021 Uiso 1 1 calc R U
C34 C 0.20040(9) 0.00222(8) 0.22503(6) 0.01458(13) Uani 1 1 d . .
H34A H 0.2271 -0.0486 0.2822 0.017 Uiso 1 1 calc R U
H34B H 0.2557 -0.0354 0.1744 0.017 Uiso 1 1 calc R U
N3 N 0.23113(8) 0.15251(7) 0.24660(5) 0.01375(11) Uani 1 1 d . .
C35 C 0.37682(11) 0.20861(10) 0.28953(9) 0.0260(2) Uani 1 1 d . .
H35A H 0.3953 0.1870 0.3559 0.031 Uiso 1 1 calc R U
H35B H 0.3817 0.3103 0.2868 0.031 Uiso 1 1 calc R U
H35C H 0.4521 0.1665 0.2550 0.031 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O3 173.87(2) . 1_655
O2 Co1 O14 92.88(3) . .
O3 Co1 O14 91.54(3) 1_655 .
O2 Co1 O11 86.09(2) . .
O3 Co1 O11 89.67(2) 1_655 .
O14 Co1 O11 89.86(2) . .
O2 Co1 O12 89.85(3) . 1_655
O3 Co1 O12 85.99(3) 1_655 1_655
O14 Co1 O12 175.78(2) . 1_655
O11 Co1 O12 93.54(2) . 1_655
O2 Co1 O1 89.95(2) . 1_655
O3 Co1 O1 94.27(2) 1_655 1_655
O14 Co1 O1 90.36(2) . 1_655
O11 Co1 O1 176.05(2) . 1_655
O12 Co1 O1 86.42(2) 1_655 1_655
O13 S1 O11 112.11(4) . 2_665
O13 S1 O12 112.74(4) . .
O11 S1 O12 112.53(4) 2_665 .
O13 S1 C1 105.48(4) . .
O11 S1 C1 108.50(3) 2_665 .
O12 S1 C1 104.88(3) . .
S1 O11 Co1 151.31(4) 2_665 .
S1 O12 Co1 140.77(4) . 1_455
C3 C1 C2 120.65(7) . 1_554
C3 C1 S1 120.53(5) . .
C2 C1 S1 118.78(5) 1_554 .
C3 C2 C1 119.70(7) 2_666 1_556
C3 C2 H2 120.1 2_666 .
C1 C2 H2 120.1 1_556 .
C1 C3 C2 119.65(7) . 2_666
C1 C3 H3 120.2 . .
C2 C3 H3 120.2 2_666 .
O16 S2 O15 114.78(4) . .
O16 S2 O14 111.89(4) . .
O15 S2 O14 111.53(4) . .
O16 S2 C4 105.98(4) . .
O15 S2 C4 106.20(4) . .
O14 S2 C4 105.70(4) . .
S2 O14 Co1 151.15(4) . .
C6 C4 C5 120.71(7) 1_655 .
C6 C4 S2 119.39(6) 1_655 .
C5 C4 S2 119.89(6) . .
C6 C5 C4 119.72(8) 2_666 .
C6 C5 H5 120.1 2_666 .
C4 C5 H5 120.1 . .
C5 C6 C4 119.57(7) 2_666 1_455
C5 C6 H6 120.2 2_666 .
C4 C6 H6 120.2 1_455 .
C11 O1 Co1 133.10(5) . 1_455
O1 C11 N1 123.73(7) . .
O1 C11 C12 127.57(7) . .
N1 C11 C12 108.69(7) . .
C11 C12 C13 104.36(7) . .
C11 C12 H12A 110.9 . .
C13 C12 H12A 110.9 . .
C11 C12 H12B 110.9 . .
C13 C12 H12B 110.9 . .
H12A C12 H12B 108.9 . .
C12 C13 C14 104.27(7) . .
C12 C13 H13A 110.9 . .
C14 C13 H13A 110.9 . .
C12 C13 H13B 110.9 . .
C14 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
N1 C14 C13 103.21(7) . .
N1 C14 H14A 111.1 . .
C13 C14 H14A 111.1 . .
N1 C14 H14B 111.1 . .
C13 C14 H14B 111.1 . .
H14A C14 H14B 109.1 . .
C11 N1 C15 125.01(7) . .
C11 N1 C14 114.09(7) . .
C15 N1 C14 120.64(7) . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 O2 Co1 136.71(5) . .
O2 C21 N2 122.96(7) . .
O2 C21 C22 127.74(7) . .
N2 C21 C22 109.30(7) . .
C21 C22 C23 104.23(7) . .
C21 C22 H22A 110.9 . .
C23 C22 H22A 110.9 . .
C21 C22 H22B 110.9 . .
C23 C22 H22B 110.9 . .
H22A C22 H22B 108.9 . .
C22 C23 C24 104.73(8) . .
C22 C23 H23A 110.8 . .
C24 C23 H23A 110.8 . .
C22 C23 H23B 110.8 . .
C24 C23 H23B 110.8 . .
H23A C23 H23B 108.9 . .
N2 C24 C23 103.40(7) . .
N2 C24 H24A 111.1 . .
C23 C24 H24A 111.1 . .
N2 C24 H24B 111.1 . .
C23 C24 H24B 111.1 . .
H24A C24 H24B 109.0 . .
C21 N2 C25 123.73(7) . .
C21 N2 C24 114.19(7) . .
C25 N2 C24 122.05(7) . .
N2 C25 H25A 109.5 . .
N2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 O3 Co1 133.88(5) . 1_455
O3 C31 N3 122.64(7) . .
O3 C31 C32 128.16(7) . 1_455
N3 C31 C32 109.19(7) . 1_455
C31 C32 C33 104.10(6) 1_655 1_645
C31 C32 H32A 110.9 1_655 .
C33 C32 H32A 110.9 1_645 .
C31 C32 H32B 110.9 1_655 .
C33 C32 H32B 110.9 1_645 .
H32A C32 H32B 109.0 . .
C34 C33 C32 104.85(6) 1_565 1_465
C34 C33 H33A 110.8 1_565 .
C32 C33 H33A 110.8 1_465 .
C34 C33 H33B 110.8 1_565 .
C32 C33 H33B 110.8 1_465 .
H33A C33 H33B 108.9 . .
N3 C34 C33 103.47(6) . 1_545
N3 C34 H34A 111.1 . .
C33 C34 H34A 111.1 1_545 .
N3 C34 H34B 111.1 . .
C33 C34 H34B 111.1 1_545 .
H34A C34 H34B 109.0 . .
C31 N3 C35 124.00(7) . .
C31 N3 C34 113.88(7) . .
C35 N3 C34 121.37(7) . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0453(6) .
Co1 O3 2.0790(6) 1_655
Co1 O14 2.0944(6) .
Co1 O11 2.1013(6) .
Co1 O12 2.1023(6) 1_655
Co1 O1 2.1275(6) 1_655
S1 O13 1.4487(6) .
S1 O11 1.4580(6) 2_665
S1 O12 1.4625(6) .
S1 C1 1.7799(7) .
O11 S1 1.4580(6) 2_665
O12 Co1 2.1024(6) 1_455
C1 C3 1.3913(10) .
C1 C2 1.3944(10) 1_554
C2 C3 1.3939(11) 2_666
C2 C1 1.3945(10) 1_556
C2 H2 0.9500 .
C3 C2 1.3939(11) 2_666
C3 H3 0.9500 .
S2 O16 1.4483(7) .
S2 O15 1.4501(7) .
S2 O14 1.4672(6) .
S2 C4 1.7760(8) .
C4 C6 1.3918(12) 1_655
C4 C5 1.3944(11) .
C5 C6 1.3917(11) 2_666
C5 H5 0.9500 .
C6 C5 1.3917(11) 2_666
C6 C4 1.3918(12) 1_455
C6 H6 0.9500 .
O1 C11 1.2450(9) .
O1 Co1 2.1274(6) 1_455
C11 N1 1.3439(10) .
C11 C12 1.5050(11) .
C12 C13 1.5338(12) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5358(13) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.4584(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N1 C15 1.4449(11) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O2 C21 1.2438(9) .
C21 N2 1.3335(10) .
C21 C22 1.5077(11) .
C22 C23 1.5293(13) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.5418(16) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N2 1.4606(12) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N2 C25 1.4493(12) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O3 C31 1.2478(9) .
O3 Co1 2.0791(6) 1_455
C31 N3 1.3371(10) .
C31 C32 1.5090(11) 1_455
C32 C31 1.5090(11) 1_655
C32 C33 1.5328(12) 1_645
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.5290(12) 1_565
C33 C32 1.5329(12) 1_465
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N3 1.4587(10) .
C34 C33 1.5290(12) 1_545
C34 H34A 0.9900 .
C34 H34B 0.9900 .
N3 C35 1.4470(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
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
O13 S1 O12 Co1 119.03(6) . 1_455
O11 S1 O12 Co1 -8.97(7) 2_665 1_455
C1 S1 O12 Co1 -126.72(6) . 1_455
O13 S1 C1 C3 120.15(7) . .
O11 S1 C1 C3 -119.56(6) 2_665 .
O12 S1 C1 C3 0.90(7) . .
O13 S1 C1 C2 -57.41(7) . 1_554
O11 S1 C1 C2 62.89(7) 2_665 1_554
O12 S1 C1 C2 -176.65(6) . 1_554
C2 C1 C3 C2 -0.11(13) 1_554 2_666
S1 C1 C3 C2 -177.62(6) . 2_666
O16 S2 O14 Co1 129.24(9) . .
O15 S2 O14 Co1 -100.66(9) . .
C4 S2 O14 Co1 14.33(10) . .
O16 S2 C4 C6 169.84(7) . 1_655
O15 S2 C4 C6 47.34(7) . 1_655
O14 S2 C4 C6 -71.26(7) . 1_655
O16 S2 C4 C5 -11.36(7) . .
O15 S2 C4 C5 -133.86(7) . .
O14 S2 C4 C5 107.54(7) . .
C6 C4 C5 C6 0.03(13) 1_655 2_666
S2 C4 C5 C6 -178.76(6) . 2_666
Co1 O1 C11 N1 172.17(5) 1_455 .
Co1 O1 C11 C12 -6.31(12) 1_455 .
O1 C11 C12 C13 -168.14(8) . .
N1 C11 C12 C13 13.20(9) . .
C11 C12 C13 C14 -21.68(9) . .
C12 C13 C14 N1 22.19(9) . .
O1 C11 N1 C15 -3.16(12) . .
C12 C11 N1 C15 175.57(8) . .
O1 C11 N1 C14 -177.26(7) . .
C12 C11 N1 C14 1.47(9) . .
C13 C14 N1 C11 -15.38(9) . .
C13 C14 N1 C15 170.23(7) . .
Co1 O2 C21 N2 173.47(6) . .
Co1 O2 C21 C22 -6.76(13) . .
O2 C21 C22 C23 166.83(9) . .
N2 C21 C22 C23 -13.37(10) . .
C21 C22 C23 C24 19.64(10) . .
C22 C23 C24 N2 -18.97(10) . .
O2 C21 N2 C25 3.02(13) . .
C22 C21 N2 C25 -176.80(8) . .
O2 C21 N2 C24 -179.20(8) . .
C22 C21 N2 C24 0.98(10) . .
C23 C24 N2 C21 11.70(10) . .
C23 C24 N2 C25 -170.48(8) . .
Co1 O3 C31 N3 -177.52(6) 1_455 .
Co1 O3 C31 C32 3.64(13) 1_455 1_455
O3 C31 N3 C35 -5.62(13) . .
C32 C31 N3 C35 173.42(9) 1_455 .
O3 C31 N3 C34 -175.84(7) . .
C32 C31 N3 C34 3.20(9) 1_455 .
C33 C34 N3 C31 -15.49(9) 1_545 .
C33 C34 N3 C35 174.01(9) 1_545 .
