#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:16:58 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302734 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/39/7063918.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_7063918
loop_
_publ_author_name
'Nag, Swati'
'Kumar, Raman'
'Singh, Manjeet'
'Panda, Atanu'
'Patra, Ranjan'
'Sahu, Pradip Kumar'
'Goswami, Soumyabrata'
'Sahoo, Subash C.'
'Nanda, Prasant K.'
_publ_section_title
;
 Influence of structural diversity in Co(ii)--oxamide complexes towards
 single molecule magnets and electrochemical oxygen evolution reaction
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15236
_journal_page_last               15251
_journal_paper_doi               10.1039/D5NJ01208B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C36 H32 Co2 N14 O4 S2'
_chemical_formula_sum            'C36 H32 Co2 N14 O4 S2'
_chemical_formula_weight         906.74
_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
_audit_creation_date             2025-07-17
_audit_creation_method
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_audit_update_record
;
2025-07-17 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                113.382(8)
_cell_angle_beta                 101.243(6)
_cell_angle_gamma                109.981(8)
_cell_formula_units_Z            1
_cell_length_a                   10.1438(8)
_cell_length_b                   10.8180(10)
_cell_length_c                   11.0892(7)
_cell_measurement_reflns_used    8093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2570
_cell_measurement_theta_min      3.3880
_cell_volume                     969.58(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -35.00   0.50   25.00    --   -9.91 -40.00  47.00   50
  2  ω    -10.00  53.00   0.50   25.00    --   -9.91  40.00-159.00  126
  3  ω     29.00  55.00   0.50   25.00    --   10.22  40.00-159.00   52
  4  ω    -52.00  21.00   0.50   25.00    --   10.22 -40.00  47.00  146
  5  ω    -33.00  -7.00   0.50   25.00    --   -9.91  77.00 -60.00   52
  6  ω    -74.00 -34.00   0.50   25.00    --   -9.91 -77.00   0.00   80
  7  ω    -56.00 -21.00   0.50   25.00    --   -9.91 125.00  90.00   70
  8  ω     23.00  55.00   0.50   25.00    --   -9.91  77.00 -60.00   64
  9  ω     -3.00  24.00   0.50   25.00    --   10.22  38.00 120.00   54
 10  ω    -13.00  18.00   0.50   25.00    --   10.22  77.00-120.00   62
 11  ω     21.00  54.00   0.50   25.00    --   10.22-125.00 -90.00   66
 12  ω     -2.00  67.00   0.50   25.00    --   10.22  19.00   0.00  138
 13  ω     36.00  74.00   0.50   25.00    --   10.22  77.00-120.00   76
 14  ω     49.00  74.00   0.50   25.00    --   10.22  38.00-120.00   50
 15  ω      3.00  59.00   0.50   25.00    --   10.22-125.00  60.00  112
 16  ω     11.00  39.00   0.50   25.00    --   10.22 -99.00 -30.00   56
 17  ω     -5.00  74.00   0.50   25.00    --   10.22  77.00 120.00  158
 18  ω    -35.00   1.00   0.50   25.00    --   10.22 120.00 -76.53   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1571
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12691
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_min         3.394
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.006
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0851
_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)+(0.1674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2847
_reflns_number_total             4140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01208b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063918--7063919.cif.'
_cod_original_cell_volume        969.58(15)
_cod_database_code               7063918
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co1-H2A \\sim Co1-H2B
 with sigma of 0.02
 N6-C9 \\sim N6-C9A
 with sigma of 0.02
 N6-C13 \\sim N6-C13A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 N6-C10 \\sim N6-C10A
 with sigma of 0.04
 N6-C12 \\sim N6-C12A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) = Uanis(C12A) = Uanis(C11A) = Uanis(C10A) = Uanis(C9A)
4. Rigid body (RIGU) restrains
 C9, C12, C10, C13, C11, N6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C13A, C11A, C9A, C12A, C10A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(C13A)=Sof(H13A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=FVAR(1)
6.a Free rotating group:
 O2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C18(H18), C9(H9), C15(H15), C3(H3), C16(H16), C10(H10),
 C11(H11), C17(H17), C5(H5), C4(H4), C12(H12), C13(H13), C13A(H13A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18253(6) 0.87159(7) 0.42230(6) 0.0437(3) Uani 1 1 d D . . . .
S1 S 0.57577(15) 1.17616(16) 0.89908(14) 0.0583(4) Uani 1 1 d . . . . .
O1 O 0.3478(4) 0.8859(4) 0.3327(3) 0.0460(8) Uani 1 1 d . . . . .
O2 O 0.0433(4) 0.8588(5) 0.5381(4) 0.0563(9) Uani 1 1 d G . . . .
H2A H 0.088469 0.896287 0.626761 0.084 Uiso 1 1 d DG U . . .
H2B H -0.017679 0.895870 0.532483 0.084 Uiso 1 1 d DG U . . .
N6 N -0.0077(4) 0.7561(5) 0.2244(4) 0.0521(9) Uani 1 1 d D . . . .
N1 N 0.3939(4) 0.9911(4) 0.6078(4) 0.0400(8) Uani 1 1 d . . . . .
N7 N 0.1526(4) 0.6498(4) 0.3914(4) 0.0484(9) Uani 1 1 d . . . . .
C6 C 0.2175(7) 1.0243(7) 0.9846(6) 0.0653(15) Uani 1 1 d . . . . .
H6 H 0.116045 0.953719 0.928676 0.078 Uiso 1 1 calc R U . . .
N2 N 0.2877(4) 0.9919(5) 0.7777(4) 0.0510(10) Uani 1 1 d . . . . .
N3 N 0.1936(5) 1.0780(5) 0.4484(5) 0.0574(11) Uani 1 1 d . . . . .
C1 C 0.4058(5) 1.0414(5) 0.7492(5) 0.0440(10) Uani 1 1 d . . . . .
C14 C 0.2690(6) 0.6222(6) 0.4168(6) 0.0578(13) Uani 1 1 d . . . . .
H14 H 0.365397 0.700786 0.448079 0.069 Uiso 1 1 calc R U . . .
N5 N 0.4058(6) 1.3274(6) 0.5994(8) 0.107(2) Uani 1 1 d . . . . .
C18 C 0.0156(6) 0.5350(6) 0.3482(6) 0.0593(13) Uani 1 1 d . . . . .
H18 H -0.069107 0.550514 0.329896 0.071 Uiso 1 1 calc R U . . .
C9 C -0.1471(7) 0.7307(10) 0.2210(8) 0.068(2) Uani 0.852(19) 1 d D . P A 1
H9 H -0.159353 0.770524 0.306902 0.082 Uiso 0.852(19) 1 calc R U P A 1
C7 C 0.3213(6) 1.0564(6) 0.9229(5) 0.0520(12) Uani 1 1 d . . . . .
C2 C 0.4741(6) 1.1626(6) 1.0068(5) 0.0569(13) Uani 1 1 d . . . . .
C15 C 0.2583(7) 0.4863(6) 0.4003(6) 0.0656(15) Uani 1 1 d . . . . .
H15 H 0.344504 0.473018 0.418371 0.079 Uiso 1 1 calc R U . . .
N4 N 0.3051(6) 1.2027(6) 0.5229(5) 0.0664(13) Uani 1 1 d . . . . .
C3 C 0.5230(7) 1.2376(8) 1.1539(6) 0.0733(17) Uani 1 1 d . . . . .
H3 H 0.624031 1.309129 1.210681 0.088 Uiso 1 1 calc R U . . .
C16 C 0.1170(8) 0.3704(7) 0.3566(6) 0.0717(16) Uani 1 1 d . . . . .
H16 H 0.104910 0.276831 0.345431 0.086 Uiso 1 1 calc R U . . .
C10 C -0.2737(8) 0.6482(9) 0.0965(9) 0.0637(19) Uani 0.852(19) 1 d D . P A 1
H10 H -0.369312 0.631100 0.098619 0.076 Uiso 0.852(19) 1 calc R U P A 1
C11 C -0.2562(10) 0.5922(10) -0.0301(8) 0.068(2) Uani 0.852(19) 1 d D . P A 1
H11 H -0.338914 0.534233 -0.116467 0.081 Uiso 0.852(19) 1 calc R U P A 1
C17 C -0.0053(7) 0.3959(7) 0.3297(7) 0.0720(17) Uani 1 1 d . . . . .
H17 H -0.102578 0.319039 0.298997 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2683(8) 1.0995(7) 1.1310(6) 0.0729(17) Uani 1 1 d . . . . .
H5 H 0.200216 1.079575 1.174467 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4191(9) 1.2041(8) 1.2139(6) 0.0800(19) Uani 1 1 d . . . . .
H4 H 0.451048 1.252926 1.312445 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4842(5) 0.9680(5) 0.4196(5) 0.0427(10) Uani 1 1 d . . . . .
C12 C -0.1157(11) 0.6242(16) -0.0241(8) 0.120(5) Uani 0.852(19) 1 d D . P A 1
H12 H -0.099301 0.590076 -0.108300 0.145 Uiso 0.852(19) 1 calc R U P A 1
C13 C 0.0061(10) 0.7065(15) 0.1036(7) 0.090(4) Uani 0.852(19) 1 d D . P A 1
H13 H 0.102628 0.727206 0.102606 0.107 Uiso 0.852(19) 1 calc R U P A 1
C13A C 0.031(4) 0.691(7) 0.119(3) 0.068(7) Uani 0.148(19) 1 d D . P A 2
H13A H 0.131022 0.707602 0.137678 0.082 Uiso 0.148(19) 1 calc R U P A 2
C9A C -0.147(3) 0.746(6) 0.187(4) 0.068(7) Uani 0.148(19) 1 d D . P A 2
H9A H -0.171853 0.804581 0.257397 0.082 Uiso 0.148(19) 1 calc R U P A 2
C10A C -0.256(3) 0.651(5) 0.049(4) 0.068(7) Uani 0.148(19) 1 d D . P A 2
H10A H -0.351510 0.645987 0.026212 0.082 Uiso 0.148(19) 1 calc R U P A 2
C11A C -0.218(4) 0.565(5) -0.051(3) 0.068(7) Uani 0.148(19) 1 d D . P A 2
H11A H -0.291421 0.484729 -0.138802 0.082 Uiso 0.148(19) 1 calc R U P A 2
C12A C -0.072(4) 0.601(5) -0.019(3) 0.068(7) Uani 0.148(19) 1 d D . P A 2
H12A H -0.039679 0.562894 -0.091589 0.082 Uiso 0.148(19) 1 calc R U P A 2
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
_geom_angle_publ_flag
O1 Co1 N6 95.65(14) . . ?
O1 Co1 N1 77.12(12) . . ?
O1 Co1 N7 90.27(14) . . ?
O2 Co1 O1 170.61(13) . . ?
O2 Co1 N6 92.79(16) . . ?
O2 Co1 N1 94.48(14) . . ?
O2 Co1 N7 85.78(16) . . ?
O2 Co1 N3 91.09(16) . . ?
N6 Co1 N1 172.73(14) . . ?
N6 Co1 N7 88.71(15) . . ?
N1 Co1 N7 92.00(14) . . ?
N3 Co1 O1 93.26(16) . . ?
N3 Co1 N6 88.44(17) . . ?
N3 Co1 N1 91.24(16) . . ?
N3 Co1 N7 175.66(15) . . ?
C2 S1 C1 88.7(2) . . ?
C8 O1 Co1 116.0(3) . . ?
Co1 O2 H2A 116.0 . . ?
Co1 O2 H2B 117.9 . . ?
H2A O2 H2B 104.5 . . ?
C9 N6 Co1 121.3(4) . . ?
C13 N6 Co1 122.1(5) . . ?
C13 N6 C9 116.6(6) . . ?
C13A N6 Co1 109.1(15) . . ?
C13A N6 C9A 116.1(19) . . ?
C9A N6 Co1 134.6(15) . . ?
C1 N1 Co1 125.5(3) . . ?
C8 N1 Co1 113.9(3) 2_676 . ?
C8 N1 C1 120.0(4) 2_676 . ?
C14 N7 Co1 121.8(3) . . ?
C14 N7 C18 116.1(4) . . ?
C18 N7 Co1 122.0(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(6) . . ?
C1 N2 C7 112.5(4) . . ?
N4 N3 Co1 125.8(4) . . ?
N1 C1 S1 124.3(3) . . ?
N2 C1 S1 114.9(4) . . ?
N2 C1 N1 120.8(4) . . ?
N7 C14 H14 117.6 . . ?
N7 C14 C15 124.8(5) . . ?
C15 C14 H14 117.6 . . ?
N7 C18 H18 118.6 . . ?
N7 C18 C17 122.9(5) . . ?
C17 C18 H18 118.6 . . ?
N6 C9 H9 118.4 . . ?
N6 C9 C10 123.2(6) . . ?
C10 C9 H9 118.4 . . ?
C6 C7 N2 125.3(5) . . ?
C6 C7 C2 120.9(5) . . ?
N2 C7 C2 113.8(5) . . ?
C7 C2 S1 110.1(4) . . ?
C3 C2 S1 130.0(5) . . ?
C3 C2 C7 119.9(5) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.1(6) . . ?
C16 C15 H15 120.9 . . ?
N5 N4 N3 174.8(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 H16 120.9 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 116.9(7) . . ?
C12 C11 H11 121.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
O1 C8 N1 128.1(4) . 2_676 ?
O1 C8 C8 118.0(5) . 2_676 ?
N1 C8 C8 113.9(5) 2_676 2_676 ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(7) . . ?
C13 C12 H12 119.2 . . ?
N6 C13 C12 122.8(7) . . ?
N6 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N6 C13A H13A 119.4 . . ?
N6 C13A C12A 121(2) . . ?
C12A C13A H13A 119.4 . . ?
N6 C9A H9A 118.5 . . ?
N6 C9A C10A 123(2) . . ?
C10A C9A H9A 118.5 . . ?
C9A C10A H10A 121.2 . . ?
C11A C10A C9A 118(2) . . ?
C11A C10A H10A 121.2 . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A C10A 118(2) . . ?
C12A C11A H11A 121.2 . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A C13A 122(2) . . ?
C11A C12A H12A 119.1 . . ?
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 O1 2.102(3) . ?
Co1 O2 2.092(4) . ?
Co1 N6 2.151(4) . ?
Co1 N1 2.185(4) . ?
Co1 N7 2.186(4) . ?
Co1 N3 2.094(4) . ?
S1 C1 1.761(5) . ?
S1 C2 1.740(6) . ?
O1 C8 1.261(6) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8497 . ?
N6 C9 1.335(8) . ?
N6 C13 1.287(8) . ?
N6 C13A 1.320(18) . ?
N6 C9A 1.344(18) . ?
N1 C1 1.405(6) . ?
N1 C8 1.302(6) 2_676 ?
N7 C14 1.319(7) . ?
N7 C18 1.338(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(7) . ?
C6 C5 1.380(8) . ?
N2 C1 1.290(6) . ?
N2 C7 1.388(6) . ?
N3 N4 1.221(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(8) . ?
N5 N4 1.181(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.368(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(8) . ?
C7 C2 1.401(8) . ?
C2 C3 1.387(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.328(11) . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.382(9) . ?
C4 H4 0.9300 . ?
C8 C8 1.552(9) 2_676 ?
C12 H12 0.9300 . ?
C12 C13 1.374(10) . ?
C13 H13 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.367(19) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.395(19) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.35(2) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.33(2) . ?
C12A H12A 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C8 N1 -171.9(4) . . . 2_676 ?
Co1 O1 C8 C8 7.5(6) . . . 2_676 ?
Co1 N6 C9 C10 -175.5(6) . . . . ?
Co1 N6 C13 C12 175.8(10) . . . . ?
Co1 N6 C13A C12A 175(5) . . . . ?
Co1 N6 C9A C10A -174(3) . . . . ?
Co1 N1 C1 S1 -163.6(2) . . . . ?
Co1 N1 C1 N2 15.1(6) . . . . ?
Co1 N7 C14 C15 179.7(4) . . . . ?
Co1 N7 C18 C17 -179.3(4) . . . . ?
S1 C2 C3 C4 -178.8(5) . . . . ?
N6 C9 C10 C11 -1.4(12) . . . . ?
N6 C13A C12A C11A -5(9) . . . . ?
N6 C9A C10A C11A 0(8) . . . . ?
N7 C14 C15 C16 -1.1(9) . . . . ?
N7 C18 C17 C16 0.4(10) . . . . ?
C6 C7 C2 S1 179.3(4) . . . . ?
C6 C7 C2 C3 -0.3(8) . . . . ?
C6 C5 C4 C3 0.5(10) . . . . ?
N2 C7 C2 S1 -1.5(6) . . . . ?
N2 C7 C2 C3 179.0(5) . . . . ?
C1 S1 C2 C7 1.1(4) . . . . ?
C1 S1 C2 C3 -179.4(6) . . . . ?
C1 N2 C7 C6 -179.7(5) . . . . ?
C1 N2 C7 C2 1.1(6) . . . . ?
C14 N7 C18 C17 -0.4(8) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C18 N7 C14 C15 0.8(8) . . . . ?
C9 N6 C13 C12 -3.4(16) . . . . ?
C9 C10 C11 C12 -1.3(13) . . . . ?
C7 C6 C5 C4 -0.1(9) . . . . ?
C7 N2 C1 S1 -0.2(5) . . . . ?
C7 N2 C1 N1 -178.9(4) . . . . ?
C7 C2 C3 C4 0.6(9) . . . . ?
C2 S1 C1 N1 178.2(4) . . . . ?
C2 S1 C1 N2 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C10 C11 C12 C13 1.7(17) . . . . ?
C11 C12 C13 N6 1(2) . . . . ?
C5 C6 C7 N2 -179.2(5) . . . . ?
C5 C6 C7 C2 0.0(8) . . . . ?
C8 N1 C1 S1 7.3(6) 2_676 . . . ?
C8 N1 C1 N2 -174.1(4) 2_676 . . . ?
C13 N6 C9 C10 3.8(12) . . . . ?
C13A N6 C9A C10A 11(7) . . . . ?
C9A N6 C13A C12A -9(8) . . . . ?
C9A C10A C11A C12A -14(7) . . . . ?
C10A C11A C12A C13A 17(8) . . . . ?
