#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:19:41 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715714.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_7715714
loop_
_publ_author_name
'Ali, Afsar'
'Verma, Rajaneesh Kumar'
'Das, Avijit'
'Paria, Sayantan'
_publ_section_title
;
 Exploring the effect of a pendent amine group poised over the secondary
 coordination sphere of a cobalt complex on the electrocatalytic hydrogen
 evolution reaction.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8289
_journal_page_last               8297
_journal_paper_doi               10.1039/d4dt00009a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H27 Co N7 O2, 2(Cl O4)'
_chemical_formula_sum            'C24 H27 Cl2 Co N7 O10'
_chemical_formula_weight         703.35
_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   mixed
_audit_creation_date             2023-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7738(14)
_cell_length_b                   8.1597(5)
_cell_length_c                   15.4972(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.63
_cell_volume                     2875.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         1.791
_exptl_absorpt_coefficient_mu    0.851
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0644
_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)+(0.0550P)²+7.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6143
_reflns_number_total             7153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00009a2.cif
_cod_data_source_block           sp300623adconme2gb_0ma
_cod_depositor_comments          'Adding full bibliography for 7715714.cif.'
_cod_database_code               7715714
_shelx_shelxl_version_number     2019/1
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C6(H6A), C7(H7), C8(H8), C15(H15), C16(H16),
 C17(H17), C20(H20)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.85282(2) 0.27624(5) 0.58907(3) 0.02344(13) Uani 1 1 d . . . . .
O1 O 0.95980(11) 0.1888(3) 0.68076(18) 0.0367(6) Uani 1 1 d . . . . .
H2 H 0.964(2) 0.363(7) 0.636(3) 0.055 Uiso 1 1 d . U . . .
O2 O 0.96066(11) 0.4583(4) 0.61022(18) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.71642(12) 0.2318(3) 0.52915(18) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.79678(12) 0.1126(3) 0.61115(18) 0.0244(6) Uani 1 1 d . . . . .
N6 N 0.62393(13) 0.3871(4) 0.6157(2) 0.0366(7) Uani 1 1 d . . . . .
H6 H 0.667405 0.405474 0.618582 0.044 Uiso 1 1 calc R U . . .
N2 N 0.79890(12) 0.4111(3) 0.52529(17) 0.0225(5) Uani 1 1 d . . . . .
N4 N 0.90349(12) 0.1484(4) 0.66216(19) 0.0291(6) Uani 1 1 d . . . . .
N5 N 0.90465(12) 0.4548(4) 0.57742(19) 0.0272(6) Uani 1 1 d . . . . .
N7 N 0.88486(13) 0.1667(4) 0.4761(2) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.65570(16) 0.2063(4) 0.5001(2) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.6415(2) 0.1024(5) 0.4313(2) 0.0431(10) Uani 1 1 d . . . . .
H2A H 0.671862 0.051381 0.401349 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5829(2) 0.0725(6) 0.4061(3) 0.0512(12) Uani 1 1 d . . . . .
H3 H 0.573417 0.000517 0.359244 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5386(2) 0.1466(6) 0.4487(3) 0.0461(11) Uani 1 1 d . . . . .
H4 H 0.498745 0.126800 0.430555 0.055 Uiso 1 1 calc R U . . .
C5 C 0.74321(14) 0.3762(4) 0.4999(2) 0.0241(6) Uani 1 1 d . . . . .
C6 C 0.71024(18) 0.4834(5) 0.4458(2) 0.0343(8) Uani 1 1 d . . . . .
H6A H 0.671490 0.455545 0.425087 0.041 Uiso 1 1 calc R U . . .
C7 C 0.73519(18) 0.6302(5) 0.4232(2) 0.0368(8) Uani 1 1 d . . . . .
H7 H 0.713108 0.704971 0.387427 0.044 Uiso 1 1 calc R U . . .
C8 C 0.79201(17) 0.6699(4) 0.4521(2) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.808841 0.772313 0.437924 0.038 Uiso 1 1 calc R U . . .
C9 C 0.82347(15) 0.5572(4) 0.5019(2) 0.0247(6) Uani 1 1 d . . . . .
C10 C 0.88465(15) 0.5785(4) 0.5330(2) 0.0259(6) Uani 1 1 d . . . . .
C11 C 0.92077(17) 0.7266(5) 0.5152(3) 0.0350(8) Uani 1 1 d . . . . .
H11A H 0.912495 0.761993 0.455368 0.053 Uiso 1 1 calc R U . . .
H11B H 0.962599 0.699650 0.524067 0.053 Uiso 1 1 calc R U . . .
H11C H 0.910873 0.815152 0.554609 0.053 Uiso 1 1 calc R U . . .
C12 C 0.91268(19) -0.0906(6) 0.7589(3) 0.0469(11) Uani 1 1 d . . . . .
H12A H 0.888900 -0.106833 0.809050 0.070 Uiso 1 1 calc R U . . .
H12B H 0.950334 -0.040405 0.777744 0.070 Uiso 1 1 calc R U . . .
H12C H 0.919832 -0.196595 0.731728 0.070 Uiso 1 1 calc R U . . .
C13 C 0.88077(16) 0.0190(5) 0.6956(2) 0.0332(8) Uani 1 1 d . . . . .
C14 C 0.81908(16) -0.0053(4) 0.6676(2) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.78501(18) -0.1317(5) 0.6950(3) 0.0401(9) Uani 1 1 d . . . . .
H15 H 0.801318 -0.214647 0.732034 0.048 Uiso 1 1 calc R U . . .
C16 C 0.72692(19) -0.1350(5) 0.6675(3) 0.0450(10) Uani 1 1 d . . . . .
H16 H 0.702358 -0.219913 0.686918 0.054 Uiso 1 1 calc R U . . .
C17 C 0.70346(18) -0.0174(5) 0.6121(3) 0.0382(9) Uani 1 1 d . . . . .
H17 H 0.663108 -0.020732 0.593109 0.046 Uiso 1 1 calc R U . . .
C18 C 0.74046(15) 0.1084(4) 0.5842(2) 0.0270(7) Uani 1 1 d . . . . .
C19 C 0.61055(15) 0.2779(4) 0.5425(2) 0.0301(7) Uani 1 1 d . . . . .
C20 C 0.55185(17) 0.2496(5) 0.5175(3) 0.0372(8) Uani 1 1 d . . . . .
H20 H 0.521369 0.300357 0.547320 0.045 Uiso 1 1 calc R U . . .
C21 C 0.60929(19) 0.3088(8) 0.6998(3) 0.0631(16) Uani 1 1 d . . . . .
H21A H 0.620085 0.383444 0.747661 0.095 Uiso 1 1 calc R U . . .
H21B H 0.631247 0.206113 0.707600 0.095 Uiso 1 1 calc R U . . .
H21C H 0.567017 0.286011 0.699018 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5956(2) 0.5515(7) 0.6039(5) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.608443 0.623081 0.652097 0.122 Uiso 1 1 calc R U . . .
H22B H 0.552758 0.539186 0.602485 0.122 Uiso 1 1 calc R U . . .
H22C H 0.607056 0.599898 0.549464 0.122 Uiso 1 1 calc R U . . .
C23 C 0.91049(14) 0.1288(4) 0.4190(2) 0.0267(7) Uani 1 1 d . . . . .
C24 C 0.94408(19) 0.0797(6) 0.3464(3) 0.0466(11) Uani 1 1 d . . . . .
H24A H 0.918324 0.021575 0.303868 0.070 Uiso 1 1 calc R U . . .
H24B H 0.976252 0.007289 0.366692 0.070 Uiso 1 1 calc R U . . .
H24C H 0.960330 0.177220 0.319447 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.77049(3) 0.41915(9) 0.76091(5) 0.02432(17) Uani 1 1 d . . . . .
O3 O 0.75233(15) 0.2602(3) 0.7858(2) 0.0460(7) Uani 1 1 d . . . . .
O4 O 0.82815(10) 0.4138(4) 0.72701(18) 0.0366(6) Uani 1 1 d . . . . .
O5 O 0.77103(12) 0.5302(3) 0.83195(17) 0.0369(6) Uani 1 1 d . . . . .
O6 O 0.73026(11) 0.4810(3) 0.69269(19) 0.0379(6) Uani 1 1 d . . . . .
Cl2 Cl 0.42345(5) 0.35471(18) 0.71274(8) 0.0564(3) Uani 1 1 d . . . . .
O7 O 0.47392(18) 0.2482(8) 0.7164(5) 0.150(3) Uani 1 1 d . . . . .
O8 O 0.4240(2) 0.4200(5) 0.7985(3) 0.0766(12) Uani 1 1 d . . . . .
O9 O 0.4257(4) 0.4674(12) 0.6501(4) 0.205(5) Uani 1 1 d . . . . .
O10 O 0.37335(13) 0.2482(5) 0.7012(2) 0.0608(10) Uani 1 1 d . . . . .
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'
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'
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'
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
N3 Co1 N7 96.74(12) . . ?
N2 Co1 N3 94.60(12) . . ?
N2 Co1 N5 83.82(12) . . ?
N2 Co1 N7 93.23(12) . . ?
N4 Co1 N3 84.13(13) . . ?
N4 Co1 N2 174.68(12) . . ?
N4 Co1 N5 96.83(13) . . ?
N4 Co1 N7 92.05(12) . . ?
N5 Co1 N3 173.09(12) . . ?
N5 Co1 N7 90.07(12) . . ?
N5 O2 H2 102(3) . . ?
C5 N1 C1 116.3(3) . . ?
C18 N1 C1 114.7(3) . . ?
C18 N1 C5 129.0(3) . . ?
C14 N3 Co1 112.3(2) . . ?
C18 N3 Co1 127.7(2) . . ?
C18 N3 C14 119.9(3) . . ?
C19 N6 H6 106.9 . . ?
C19 N6 C21 111.5(3) . . ?
C19 N6 C22 112.5(4) . . ?
C21 N6 H6 106.9 . . ?
C22 N6 H6 106.9 . . ?
C22 N6 C21 111.8(4) . . ?
C5 N2 Co1 127.5(2) . . ?
C5 N2 C9 120.0(3) . . ?
C9 N2 Co1 112.4(2) . . ?
O1 N4 Co1 122.7(2) . . ?
C13 N4 Co1 116.5(3) . . ?
C13 N4 O1 120.9(3) . . ?
O2 N5 Co1 124.3(2) . . ?
C10 N5 Co1 116.7(2) . . ?
C10 N5 O2 119.0(3) . . ?
C23 N7 Co1 166.8(3) . . ?
C2 C1 N1 120.4(3) . . ?
C19 C1 N1 121.1(3) . . ?
C19 C1 C2 118.5(4) . . ?
C1 C2 H2A 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C20 120.3(4) . . ?
C20 C4 H4 119.8 . . ?
N2 C5 N1 120.1(3) . . ?
N2 C5 C6 120.8(3) . . ?
C6 C5 N1 119.1(3) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 H6A 120.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8 120.9 . . ?
N2 C9 C8 121.4(3) . . ?
N2 C9 C10 114.3(3) . . ?
C8 C9 C10 124.3(3) . . ?
N5 C10 C9 112.7(3) . . ?
N5 C10 C11 123.2(3) . . ?
C9 C10 C11 124.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
N4 C13 C12 124.2(4) . . ?
N4 C13 C14 113.0(3) . . ?
C14 C13 C12 122.8(3) . . ?
N3 C14 C13 114.1(3) . . ?
C15 C14 N3 121.7(4) . . ?
C15 C14 C13 124.1(3) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(4) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(4) . . ?
C18 C17 H17 120.6 . . ?
N1 C18 C17 119.1(3) . . ?
N3 C18 N1 120.6(3) . . ?
N3 C18 C17 120.3(3) . . ?
C1 C19 N6 119.9(3) . . ?
C1 C19 C20 121.8(3) . . ?
C20 C19 N6 118.3(3) . . ?
C4 C20 C19 118.9(4) . . ?
C4 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 179.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 Cl1 O4 110.84(18) . . ?
O3 Cl1 O5 111.19(18) . . ?
O3 Cl1 O6 109.47(19) . . ?
O4 Cl1 O6 107.24(17) . . ?
O5 Cl1 O4 109.34(17) . . ?
O5 Cl1 O6 108.66(17) . . ?
O8 Cl2 O7 102.8(4) . . ?
O8 Cl2 O10 107.9(2) . . ?
O9 Cl2 O7 112.4(6) . . ?
O9 Cl2 O8 114.7(5) . . ?
O9 Cl2 O10 112.7(3) . . ?
O10 Cl2 O7 105.5(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 N3 1.891(3) . ?
Co1 N2 1.887(3) . ?
Co1 N4 1.887(3) . ?
Co1 N5 1.890(3) . ?
Co1 N7 2.130(3) . ?
O1 N4 1.340(4) . ?
O2 H2 0.87(5) . ?
O2 N5 1.347(4) . ?
N1 C1 1.446(4) . ?
N1 C5 1.413(4) . ?
N1 C18 1.410(4) . ?
N3 C14 1.378(4) . ?
N3 C18 1.328(5) . ?
N6 H6 1.0000 . ?
N6 C19 1.461(5) . ?
N6 C21 1.506(6) . ?
N6 C22 1.495(6) . ?
N2 C5 1.338(4) . ?
N2 C9 1.374(4) . ?
N4 C13 1.296(5) . ?
N5 C10 1.291(4) . ?
N7 C23 1.129(4) . ?
C1 C2 1.387(5) . ?
C1 C19 1.380(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9500 . ?
C4 C20 1.377(6) . ?
C5 C6 1.401(5) . ?
C6 H6A 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C9 C10 1.460(5) . ?
C10 C11 1.496(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.488(5) . ?
C13 C14 1.461(5) . ?
C14 C15 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(5) . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.452(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1 O3 1.421(3) . ?
Cl1 O4 1.441(2) . ?
Cl1 O5 1.425(3) . ?
Cl1 O6 1.451(3) . ?
Cl2 O7 1.440(6) . ?
Cl2 O8 1.432(4) . ?
Cl2 O9 1.340(6) . ?
Cl2 O10 1.437(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 N3 C14 C13 -1.7(4) . . . . ?
Co1 N3 C14 C15 177.4(3) . . . . ?
Co1 N3 C18 N1 3.1(4) . . . . ?
Co1 N3 C18 C17 -175.1(3) . . . . ?
Co1 N2 C5 N1 7.5(4) . . . . ?
Co1 N2 C5 C6 -174.0(3) . . . . ?
Co1 N2 C9 C8 177.4(3) . . . . ?
Co1 N2 C9 C10 -1.7(3) . . . . ?
Co1 N4 C13 C12 -175.9(3) . . . . ?
Co1 N4 C13 C14 1.5(4) . . . . ?
Co1 N5 C10 C9 1.8(4) . . . . ?
Co1 N5 C10 C11 -177.8(3) . . . . ?
O1 N4 C13 C12 2.8(5) . . . . ?
O1 N4 C13 C14 -179.8(3) . . . . ?
O2 N5 C10 C9 -180.0(3) . . . . ?
O2 N5 C10 C11 0.5(5) . . . . ?
N1 C1 C2 C3 177.1(4) . . . . ?
N1 C1 C19 N6 2.7(5) . . . . ?
N1 C1 C19 C20 -177.5(3) . . . . ?
N1 C5 C6 C7 174.9(3) . . . . ?
N3 Co1 N2 C5 -7.3(3) . . . . ?
N3 Co1 N2 C9 175.3(2) . . . . ?
N3 Co1 N4 O1 179.3(3) . . . . ?
N3 Co1 N4 C13 -2.0(3) . . . . ?
N3 C14 C15 C16 -2.6(6) . . . . ?
N6 C19 C20 C4 -179.9(4) . . . . ?
N2 Co1 N3 C14 -172.8(2) . . . . ?
N2 Co1 N3 C18 1.9(3) . . . . ?
N2 Co1 N5 O2 179.6(3) . . . . ?
N2 Co1 N5 C10 -2.2(2) . . . . ?
N2 C5 C6 C7 -3.7(5) . . . . ?
N2 C9 C10 N5 -0.1(4) . . . . ?
N2 C9 C10 C11 179.5(3) . . . . ?
N4 Co1 N3 C14 2.0(2) . . . . ?
N4 Co1 N3 C18 176.7(3) . . . . ?
N4 Co1 N5 O2 5.0(3) . . . . ?
N4 Co1 N5 C10 -176.9(2) . . . . ?
N4 C13 C14 N3 0.2(4) . . . . ?
N4 C13 C14 C15 -178.9(4) . . . . ?
N5 Co1 N2 C5 179.5(3) . . . . ?
N5 Co1 N2 C9 2.0(2) . . . . ?
N5 Co1 N4 O1 -7.6(3) . . . . ?
N5 Co1 N4 C13 171.1(3) . . . . ?
N7 Co1 N3 C14 93.3(2) . . . . ?
N7 Co1 N3 C18 -92.0(3) . . . . ?
N7 Co1 N2 C5 89.8(3) . . . . ?
N7 Co1 N2 C9 -87.7(2) . . . . ?
N7 Co1 N4 O1 82.8(3) . . . . ?
N7 Co1 N4 C13 -98.5(3) . . . . ?
N7 Co1 N5 O2 -87.1(3) . . . . ?
N7 Co1 N5 C10 91.0(3) . . . . ?
C1 N1 C5 N2 178.5(3) . . . . ?
C1 N1 C5 C6 -0.1(4) . . . . ?
C1 N1 C18 N3 176.1(3) . . . . ?
C1 N1 C18 C17 -5.7(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C1 C19 C20 C4 0.3(6) . . . . ?
C2 C1 C19 N6 179.5(4) . . . . ?
C2 C1 C19 C20 -0.6(6) . . . . ?
C2 C3 C4 C20 -0.9(7) . . . . ?
C3 C4 C20 C19 0.5(6) . . . . ?
C5 N1 C1 C2 99.4(4) . . . . ?
C5 N1 C1 C19 -83.8(4) . . . . ?
C5 N1 C18 N3 -4.9(5) . . . . ?
C5 N1 C18 C17 173.4(3) . . . . ?
C5 N2 C9 C8 -0.2(5) . . . . ?
C5 N2 C9 C10 -179.3(3) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C7 C8 C9 N2 -2.3(5) . . . . ?
C7 C8 C9 C10 176.7(3) . . . . ?
C8 C9 C10 N5 -179.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 N2 C5 N1 -175.3(3) . . . . ?
C9 N2 C5 C6 3.3(5) . . . . ?
C12 C13 C14 N3 177.6(3) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 176.4(4) . . . . ?
C14 N3 C18 N1 177.5(3) . . . . ?
C14 N3 C18 C17 -0.8(5) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 N1 -178.4(3) . . . . ?
C16 C17 C18 N3 -0.2(6) . . . . ?
C18 N1 C1 C2 -81.4(4) . . . . ?
C18 N1 C1 C19 95.4(4) . . . . ?
C18 N1 C5 N2 -0.6(5) . . . . ?
C18 N1 C5 C6 -179.2(3) . . . . ?
C18 N3 C14 C13 -176.9(3) . . . . ?
C18 N3 C14 C15 2.2(5) . . . . ?
C19 C1 C2 C3 0.3(6) . . . . ?
C21 N6 C19 C1 -108.5(4) . . . . ?
C21 N6 C19 C20 71.7(4) . . . . ?
C22 N6 C19 C1 124.9(4) . . . . ?
C22 N6 C19 C20 -54.9(5) . . . . ?
