#------------------------------------------------------------------------------
#$Date: 2026-03-18 00:57:27 +0100 (Wed 18 de Mar de 2026) $
#$Revision: 305117 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720720.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_7720720
loop_
_publ_author_name
'Nanda Goswami, Juli'
'Nagappan, Sreenivasan'
'Sardar, Ankan'
'Murmu, Krishna Chandra'
'Haque, Najirul'
'De, Sudipta'
'Kundu, Subrata'
'Dolai, Malay'
'Brandão, Paula'
_publ_section_title
;
 In-situ Transformed Binuclear Co(II) and Ni(II) Complexes as the
 Electro-catalysts for Water Oxidation Reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00015K
_journal_year                    2026
_chemical_formula_moiety
'C32 H30 Cl2 Co2 N18 O4, 2(H2 O), 4(O), Cl, C2 H10 N O2'
_chemical_formula_sum            'C34 H44 Cl3 Co2 N19 O12'
_chemical_formula_weight         1135.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.118(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1395(17)
_cell_length_b                   10.7524(8)
_cell_length_c                   21.6051(17)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      26.425
_cell_measurement_theta_min      2.131
_cell_volume                     4848.8(7)
_computing_cell_refinement       'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_data_collection       'Bruker APEX-III 2013'
_computing_data_reduction        'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75127
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       'Block shape'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0568
_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)+(0.1180P)²+13.4651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4364
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00015k2.cif
_cod_data_source_block           2Co2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7720720
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4SA-C1SB \\sim O4SB-C1SB
 with sigma of 0.02
 O4SA-N1S \\sim O4SB-N1S
 with sigma of 0.02
 O4SA-C1SA \\sim O4SB-C1SA
 with sigma of 0.02
 C1SA-O4SA \\sim O4SA-C1SB
 with sigma of 0.02
 C1SB-O4SB \\sim O4SB-C1SA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3SA) = Uanis(O3SB)
Uanis(O4SB) = Uanis(O4SA)
Uanis(C1SA) = Uanis(C1SB)
4. Rigid body (RIGU) restrains
 O3SB, O3SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1SA, C1SB, N1S, O4SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1S, O4SB, C1SA, O4SA, C1SB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=0.5*(1-FVAR(2))
 Sof(Cl1B)=0.5*FVAR(2)
 Sof(O3SA)=1-FVAR(2)
 Sof(O3SB)=FVAR(2)
 Fixed Sof: O4SA(0.5) C1SB(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) N1S(0.5)
 H1SD(0.5) H1SE(0.5) H1SF(0.5) H1SG(0.5) C1SA(0.5) H1SH(0.5) H1SI(0.5)
 H1SJ(0.5) O4SB(0.5)
6.a Riding coordinates:
 N1S(H1SD,H1SE), N1S(H1SF,H1SG)
6.b Free rotating group:
 O1S(H1SK,H1SL)
6.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C1(H1), C15(H15), C16(H16), C14(H14), C11(H11), C2(H2), C10(H10),
 C3(H3), C9(H9)
6.d X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
6.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1SB(H1SA,H1SB,H1SC), C1SA(H1SH,H1SI,H1SJ)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.70327(2) 0.45289(4) 0.55865(2) 0.03166(19) Uani 1 1 d . . . . .
Cl1 Cl 0.66345(5) 0.65336(9) 0.57971(4) 0.0450(3) Uani 1 1 d . . . . .
O004 O 0.76420(12) 0.2376(2) 0.43425(10) 0.0369(5) Uani 1 1 d . . . . .
O1 O 0.69112(13) 0.5826(2) 0.38270(11) 0.0387(6) Uani 1 1 d . . . . .
N1 N 0.78805(14) 0.4932(3) 0.51722(13) 0.0334(6) Uani 1 1 d . . . . .
N8 N 0.70919(14) 0.3812(3) 0.37095(12) 0.0328(6) Uani 1 1 d . . . . .
H8 H 0.690776 0.397636 0.333440 0.039 Uiso 1 1 calc R U . . .
N5 N 0.66909(13) 0.4459(2) 0.46443(12) 0.0302(6) Uani 1 1 d . . . . .
N9 N 0.75036(15) 0.0668(3) 0.34529(13) 0.0353(6) Uani 1 1 d . . . . .
N3 N 0.60910(15) 0.3761(3) 0.55632(14) 0.0399(7) Uani 1 1 d . . . . .
N10 N 0.70177(18) 0.2193(3) 0.27286(14) 0.0468(8) Uani 1 1 d . . . . .
O1S O 0.6156(2) 0.4761(4) 0.27188(16) 0.0699(10) Uani 1 1 d G . . . .
H1SK H 0.588357 0.450545 0.241283 0.105 Uiso 1 1 d G U . . .
H1SL H 0.605650 0.551741 0.276467 0.105 Uiso 1 1 d G U . . .
N4 N 0.82439(15) 0.5015(3) 0.41903(15) 0.0428(7) Uani 1 1 d . . . . .
O2S O 0.55478(17) 0.3435(4) 0.16780(16) 0.0742(11) Uani 1 1 d . . . . .
C12 C 0.73505(16) 0.2707(3) 0.38271(14) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.77924(16) 0.4912(3) 0.45478(15) 0.0318(6) Uani 1 1 d . . . . .
N7 N 0.57415(16) 0.4228(4) 0.39030(16) 0.0545(9) Uani 1 1 d . . . . .
H7A H 0.591432 0.445242 0.358614 0.065 Uiso 1 1 calc R U . . .
H7B H 0.534304 0.402592 0.385208 0.065 Uiso 1 1 calc R U . . .
C5 C 0.71051(16) 0.4772(3) 0.41913(14) 0.0303(6) Uani 1 1 d . . . . .
C13 C 0.72823(16) 0.1802(3) 0.32909(14) 0.0328(7) Uani 1 1 d . . . . .
N6 N 0.51353(16) 0.3457(4) 0.48333(17) 0.0527(9) Uani 1 1 d . . . . .
C8 C 0.57464(16) 0.3776(3) 0.49920(17) 0.0370(7) Uani 1 1 d . . . . .
C1 C 0.84870(19) 0.5002(4) 0.54630(18) 0.0436(8) Uani 1 1 d . . . . .
H1 H 0.857052 0.500474 0.589877 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6856(2) 0.6952(3) 0.41689(19) 0.0453(9) Uani 1 1 d . . . . .
H6A H 0.667504 0.759229 0.388507 0.068 Uiso 1 1 calc R U . . .
H6B H 0.727271 0.720619 0.437295 0.068 Uiso 1 1 calc R U . . .
H6C H 0.658342 0.681327 0.447778 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7132(2) 0.0121(4) 0.23981(18) 0.0500(10) Uani 1 1 d . . . . .
H15 H 0.706415 -0.047907 0.208431 0.060 Uiso 1 1 calc R U . . .
C7 C 0.60902(17) 0.4194(3) 0.44711(16) 0.0364(7) Uani 1 1 d . . . . .
C16 C 0.7416(2) -0.0180(4) 0.29927(18) 0.0452(9) Uani 1 1 d . . . . .
H16 H 0.755253 -0.099308 0.307972 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6950(2) 0.1325(4) 0.22788(17) 0.0516(10) Uani 1 1 d . . . . .
H14 H 0.677363 0.154985 0.187241 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5792(2) 0.3362(5) 0.6025(2) 0.0562(11) Uani 1 1 d . . . . .
H11 H 0.601400 0.333789 0.643203 0.067 Uiso 1 1 calc R U . . .
C2 C 0.89887(19) 0.5071(5) 0.5131(2) 0.0547(10) Uani 1 1 d . . . . .
H2 H 0.941102 0.509554 0.533336 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5161(2) 0.2983(5) 0.5910(2) 0.0624(12) Uani 1 1 d . . . . .
H10 H 0.495592 0.268800 0.623153 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8842(2) 0.5103(5) 0.4488(2) 0.0548(10) Uani 1 1 d . . . . .
H3 H 0.917262 0.518906 0.425372 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4849(2) 0.3057(5) 0.5309(2) 0.0607(12) Uani 1 1 d . . . . .
H9 H 0.442126 0.282020 0.522447 0.073 Uiso 1 1 calc R U . . .
Cl1B Cl 0.500000 0.920(3) 0.250000 0.050(3) Uani 0.40(5) 2 d S T P A 1
Cl1A Cl 0.500000 0.976(2) 0.250000 0.056(3) Uani 0.60(5) 2 d S T P A 2
O3SB O 0.4996(4) 1.0431(6) 0.1629(3) 0.0551(14) Uani 0.495(6) 1 d . . P B 1
O3SA O 0.4696(4) 1.1021(6) 0.1647(3) 0.0551(14) Uani 0.505(6) 1 d . . P B 2
O4SA O 0.585(3) 0.795(6) 0.264(2) 0.075(3) Uani 0.5 1 d D . P C 1
C1SB C 0.6394(5) 0.7416(12) 0.2473(5) 0.075(2) Uani 0.5 1 d . . P C 1
H1SA H 0.642058 0.656055 0.260256 0.112 Uiso 0.5 1 calc R U P C 1
H1SB H 0.676730 0.785351 0.267168 0.112 Uiso 0.5 1 calc R U P C 1
H1SC H 0.636986 0.746109 0.202616 0.112 Uiso 0.5 1 calc R U P C 1
N1S N 0.5717(5) 0.8818(10) 0.2161(5) 0.076(2) Uani 0.5 1 d D . P . .
H1SD H 0.573871 0.843370 0.181587 0.091 Uiso 0.5 1 d R U P C 1
H1SE H 0.598981 0.941680 0.220737 0.091 Uiso 0.5 1 d R U P C 1
H1SF H 0.579021 0.861360 0.179417 0.091 Uiso 0.5 1 d R U P C 2
H1SG H 0.592341 0.948730 0.228067 0.091 Uiso 0.5 1 d R U P C 2
C1SA C 0.5758(6) 0.8043(13) 0.3033(6) 0.075(2) Uani 0.5 1 d . . P C 2
H1SH H 0.530395 0.790143 0.297370 0.112 Uiso 0.5 1 calc R U P C 2
H1SI H 0.584728 0.887973 0.317595 0.112 Uiso 0.5 1 calc R U P C 2
H1SJ H 0.596780 0.747047 0.333969 0.112 Uiso 0.5 1 calc R U P C 2
O4SB O 0.593(3) 0.791(6) 0.260(2) 0.075(3) Uani 0.5 1 d D . P C 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'
Cl Cl 0.1484 0.1585 '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'
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
O004 Co1 Cl1 164.29(7) 7_656 . ?
O004 Co1 N1 86.81(11) 7_656 . ?
O004 Co1 N9 75.38(10) 7_656 7_656 ?
N1 Co1 Cl1 103.75(8) . . ?
N5 Co1 Cl1 98.22(8) . . ?
N5 Co1 O004 95.40(10) . 7_656 ?
N5 Co1 N1 77.41(11) . . ?
N5 Co1 N9 169.99(11) . 7_656 ?
N5 Co1 N3 77.48(11) . . ?
N9 Co1 Cl1 91.47(8) 7_656 . ?
N9 Co1 N1 97.89(11) 7_656 . ?
N3 Co1 Cl1 89.87(9) . . ?
N3 Co1 O004 85.46(11) . 7_656 ?
N3 Co1 N1 152.86(11) . . ?
N3 Co1 N9 105.22(12) . 7_656 ?
C12 O004 Co1 116.4(2) . 7_656 ?
C5 O1 C6 115.7(3) . . ?
C4 N1 Co1 115.0(2) . . ?
C4 N1 C1 116.5(3) . . ?
C1 N1 Co1 127.6(2) . . ?
C12 N8 H8 118.7 . . ?
C12 N8 C5 122.6(3) . . ?
C5 N8 H8 118.7 . . ?
C5 N5 Co1 120.3(2) . . ?
C7 N5 Co1 118.0(2) . . ?
C7 N5 C5 121.6(3) . . ?
C13 N9 Co1 115.4(2) . 7_656 ?
C13 N9 C16 115.3(3) . . ?
C16 N9 Co1 129.3(3) . 7_656 ?
C8 N3 Co1 112.7(2) . . ?
C8 N3 C11 116.3(3) . . ?
C11 N3 Co1 130.8(3) . . ?
C13 N10 C14 115.3(3) . . ?
H1SK O1S H1SL 104.5 . . ?
C4 N4 C3 116.3(3) . . ?
O004 C12 N8 124.5(3) . . ?
O004 C12 C13 118.8(3) . . ?
N8 C12 C13 116.7(3) . . ?
N1 C4 C5 118.5(3) . . ?
N4 C4 N1 126.2(3) . . ?
N4 C4 C5 115.2(3) . . ?
H7A N7 H7B 120.0 . . ?
C7 N7 H7A 120.0 . . ?
C7 N7 H7B 120.0 . . ?
O1 C5 N8 101.5(2) . . ?
O1 C5 N5 114.3(3) . . ?
O1 C5 C4 111.7(3) . . ?
N8 C5 C4 109.6(3) . . ?
N5 C5 N8 111.8(3) . . ?
N5 C5 C4 107.9(3) . . ?
N9 C13 C12 113.8(3) . . ?
N10 C13 N9 127.7(3) . . ?
N10 C13 C12 118.5(3) . . ?
C8 N6 C9 115.0(4) . . ?
N3 C8 C7 116.1(3) . . ?
N6 C8 N3 127.2(3) . . ?
N6 C8 C7 116.7(3) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.3(4) . . ?
C2 C1 H1 119.3 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.1(4) . . ?
N5 C7 N7 129.4(3) . . ?
N5 C7 C8 114.7(3) . . ?
N7 C7 C8 115.9(3) . . ?
N9 C16 C15 121.6(4) . . ?
N9 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
N10 C14 C15 122.0(4) . . ?
N10 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
N3 C11 H11 119.3 . . ?
N3 C11 C10 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C11 C10 H10 121.3 . . ?
C9 C10 C11 117.4(4) . . ?
C9 C10 H10 121.3 . . ?
N4 C3 C2 122.2(4) . . ?
N4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
N6 C9 C10 122.7(4) . . ?
N6 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C1SB O4SA N1S 99(2) . . ?
O4SA C1SB H1SA 109.5 . . ?
O4SA C1SB H1SB 109.5 . . ?
O4SA C1SB H1SC 109.5 . . ?
H1SA C1SB H1SB 109.5 . . ?
H1SA C1SB H1SC 109.5 . . ?
H1SB C1SB H1SC 109.5 . . ?
O4SA N1S H1SD 107.0 . . ?
O4SA N1S H1SE 111.0 . . ?
H1SD N1S H1SE 109.5 . . ?
H1SF N1S H1SG 109.5 . . ?
O4SB N1S H1SF 111.0 . . ?
O4SB N1S H1SG 107.0 . . ?
H1SH C1SA H1SI 109.5 . . ?
H1SH C1SA H1SJ 109.5 . . ?
H1SI C1SA H1SJ 109.5 . . ?
O4SB C1SA H1SH 109.5 . . ?
O4SB C1SA H1SI 109.5 . . ?
O4SB C1SA H1SJ 109.5 . . ?
C1SA O4SB N1S 112(3) . . ?
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 Cl1 2.3840(10) . ?
Co1 O004 2.158(2) 7_656 ?
Co1 N1 2.170(3) . ?
Co1 N5 2.051(3) . ?
Co1 N9 2.161(3) 7_656 ?
Co1 N3 2.148(3) . ?
O004 C12 1.237(4) . ?
O1 C5 1.403(4) . ?
O1 C6 1.433(4) . ?
N1 C4 1.332(4) . ?
N1 C1 1.337(5) . ?
N8 H8 0.8600 . ?
N8 C12 1.315(4) . ?
N8 C5 1.463(4) . ?
N5 C5 1.452(4) . ?
N5 C7 1.298(5) . ?
N9 C13 1.333(5) . ?
N9 C16 1.341(5) . ?
N3 C8 1.330(5) . ?
N3 C11 1.333(5) . ?
N10 C13 1.323(4) . ?
N10 C14 1.339(5) . ?
O1S H1SK 0.8500 . ?
O1S H1SL 0.8500 . ?
N4 C4 1.324(5) . ?
N4 C3 1.328(5) . ?
C12 C13 1.502(4) . ?
C4 C5 1.540(4) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C7 1.328(5) . ?
N6 C8 1.328(5) . ?
N6 C9 1.343(6) . ?
C8 C7 1.502(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.368(6) . ?
C15 C14 1.363(6) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.363(7) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
O4SA C1SB 1.38(4) . ?
O4SA N1S 1.396(15) . ?
C1SB H1SA 0.9600 . ?
C1SB H1SB 0.9600 . ?
C1SB H1SC 0.9600 . ?
N1S H1SD 0.8602 . ?
N1S H1SE 0.8600 . ?
N1S H1SF 0.8600 . ?
N1S H1SG 0.8602 . ?
N1S O4SB 1.384(15) . ?
C1SA H1SH 0.9600 . ?
C1SA H1SI 0.9600 . ?
C1SA H1SJ 0.9600 . ?
C1SA O4SB 1.07(4) . ?
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 O004 C12 N8 176.5(3) 7_656 . . . ?
Co1 O004 C12 C13 -3.7(4) 7_656 . . . ?
Co1 N1 C4 N4 -173.5(3) . . . . ?
Co1 N1 C4 C5 7.3(4) . . . . ?
Co1 N1 C1 C2 169.6(3) . . . . ?
Co1 N5 C5 O1 -116.0(3) . . . . ?
Co1 N5 C5 N8 129.4(2) . . . . ?
Co1 N5 C5 C4 8.8(3) . . . . ?
Co1 N5 C7 N7 171.6(4) . . . . ?
Co1 N5 C7 C8 -9.1(4) . . . . ?
Co1 N9 C13 N10 175.4(3) 7_656 . . . ?
Co1 N9 C13 C12 -4.8(4) 7_656 . . . ?
Co1 N9 C16 C15 -177.3(3) 7_656 . . . ?
Co1 N3 C8 N6 -174.5(3) . . . . ?
Co1 N3 C8 C7 5.8(4) . . . . ?
Co1 N3 C11 C10 175.1(4) . . . . ?
O004 C12 C13 N9 5.8(5) . . . . ?
O004 C12 C13 N10 -174.4(3) . . . . ?
N1 C4 C5 O1 116.2(3) . . . . ?
N1 C4 C5 N8 -132.2(3) . . . . ?
N1 C4 C5 N5 -10.2(4) . . . . ?
N1 C1 C2 C3 1.9(7) . . . . ?
N8 C12 C13 N9 -174.4(3) . . . . ?
N8 C12 C13 N10 5.4(5) . . . . ?
N3 C8 C7 N5 1.7(5) . . . . ?
N3 C8 C7 N7 -178.8(4) . . . . ?
N3 C11 C10 C9 -1.3(8) . . . . ?
N4 C4 C5 O1 -63.2(4) . . . . ?
N4 C4 C5 N8 48.5(4) . . . . ?
N4 C4 C5 N5 170.4(3) . . . . ?
C12 N8 C5 O1 167.4(3) . . . . ?
C12 N8 C5 N5 -70.4(4) . . . . ?
C12 N8 C5 C4 49.2(4) . . . . ?
C4 N1 C1 C2 1.1(6) . . . . ?
C4 N4 C3 C2 0.9(7) . . . . ?
C5 N8 C12 O004 -2.0(5) . . . . ?
C5 N8 C12 C13 178.2(3) . . . . ?
C5 N5 C7 N7 -4.8(6) . . . . ?
C5 N5 C7 C8 174.5(3) . . . . ?
C13 N9 C16 C15 1.4(6) . . . . ?
C13 N10 C14 C15 1.1(7) . . . . ?
N6 C8 C7 N5 -178.0(3) . . . . ?
N6 C8 C7 N7 1.5(5) . . . . ?
C8 N3 C11 C10 0.2(7) . . . . ?
C8 N6 C9 C10 0.1(8) . . . . ?
C1 N1 C4 N4 -3.5(5) . . . . ?
C1 N1 C4 C5 177.2(3) . . . . ?
C1 C2 C3 N4 -3.0(8) . . . . ?
C6 O1 C5 N8 178.3(3) . . . . ?
C6 O1 C5 N5 57.9(4) . . . . ?
C6 O1 C5 C4 -65.0(4) . . . . ?
C7 N5 C5 O1 60.3(4) . . . . ?
C7 N5 C5 N8 -54.3(4) . . . . ?
C7 N5 C5 C4 -174.8(3) . . . . ?
C16 N9 C13 N10 -3.5(6) . . . . ?
C16 N9 C13 C12 176.3(3) . . . . ?
C16 C15 C14 N10 -2.9(7) . . . . ?
C14 N10 C13 N9 2.2(6) . . . . ?
C14 N10 C13 C12 -177.5(4) . . . . ?
C14 C15 C16 N9 1.5(7) . . . . ?
C11 N3 C8 N6 1.3(6) . . . . ?
C11 N3 C8 C7 -178.4(4) . . . . ?
C11 C10 C9 N6 1.2(8) . . . . ?
C3 N4 C4 N1 2.5(6) . . . . ?
C3 N4 C4 C5 -178.2(4) . . . . ?
C9 N6 C8 N3 -1.4(7) . . . . ?
C9 N6 C8 C7 178.3(4) . . . . ?
