#------------------------------------------------------------------------------
#$Date: 2025-06-07 03:30:36 +0200 (Sat 07 de Jun de 2025) $
#$Revision: 300010 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/05/7250525.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_7250525
loop_
_publ_author_name
'Sundaresan, Sriram'
'Müller, Julia'
'Carrella, Luca M.'
'Rentschler, Eva'
_publ_section_title
;
 Elucidating substituent effects in magnetic properties of redox active
 cobalt complexes and testing them as potential catalysts for HER
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              19287
_journal_page_last               19294
_journal_paper_doi               10.1039/D5RA01958C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '2(C31 H36 Co N2 O4), C2 H6 O'
_chemical_formula_sum            'C64 H78 Co2 N4 O9'
_chemical_formula_weight         1165.16
_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   geom
_audit_creation_date             2023-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.046(5)
_cell_angle_beta                 99.904(5)
_cell_angle_gamma                102.261(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0407(6)
_cell_length_b                   11.0875(6)
_cell_length_c                   24.7624(15)
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.00
_cell_volume                     2909.7(3)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 2109 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'Axo Mo'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.019
_exptl_crystal_size_rad          0.030
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0541
_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)+(0.0448P)²+2.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7381
_reflns_number_total             11409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra01958c2.cif
_cod_data_source_block           sus-jm-100_3d
_cod_database_code               7250525
_shelx_shelxl_version_number     2018/3
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B),
 C40(H40A,H40B), C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C38(H38), C42(H42), C19(H19), C47(H47), C5(H5), C11(H11),
 C52(H52), C44(H44), C46(H46), C4(H4), C3(H3), C2(H2), C45(H45), C15(H15),
 C33(H33), C36(H36), C16(H16), C14(H14), C50(H50), C13(H13), C35(H35), C34(H34)
2.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C26(H26A,H26B,H26C), C60(H60A,H60B,H60C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C56(H56A,H56B,H56C), C64(H64A,H64B,H64C)
2.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.60659(4) 0.13363(4) 0.70144(2) 0.01699(12) Uani 1 1 d . . . . .
Co2 Co 1.01121(4) 0.73205(4) 0.75574(2) 0.01783(12) Uani 1 1 d . . . . .
O8 O 1.07566(19) 0.79940(19) 0.82953(9) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.70469(19) 0.09361(19) 0.76605(9) 0.0190(5) Uani 1 1 d . . . . .
O7 O 0.87221(19) 0.63891(19) 0.78472(9) 0.0190(5) Uani 1 1 d . . . . .
O4 O 0.51010(19) 0.16040(19) 0.63284(9) 0.0181(5) Uani 1 1 d . . . . .
O3 O 0.51239(19) -0.03556(19) 0.68722(9) 0.0176(5) Uani 1 1 d . . . . .
O6 O 0.94786(19) 0.6576(2) 0.68427(9) 0.0207(5) Uani 1 1 d . . . . .
O1 O 0.72404(19) 0.08854(19) 0.66219(9) 0.0199(5) Uani 1 1 d . . . . .
O5 O 1.08634(19) 0.5966(2) 0.77182(10) 0.0220(5) Uani 1 1 d . . . . .
N3 N 1.1545(2) 0.8303(2) 0.73357(11) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.4803(2) 0.1674(2) 0.74041(11) 0.0180(6) Uani 1 1 d . . . . .
N1 N 0.6918(2) 0.3040(2) 0.71461(11) 0.0175(6) Uani 1 1 d . . . . .
N4 N 0.9210(2) 0.8599(2) 0.74114(11) 0.0179(6) Uani 1 1 d . . . . .
O9 O 0.8033(2) 0.3053(3) 0.84553(12) 0.0433(7) Uani 1 1 d . . . . .
H9 H 0.781818 0.249219 0.819805 0.065 Uiso 1 1 calc R U . . .
C39 C 1.1401(3) 0.9467(3) 0.70924(14) 0.0219(8) Uani 1 1 d . . . . .
H39A H 1.072077 0.929084 0.676407 0.026 Uiso 1 1 calc R U . . .
H39B H 1.219460 0.986701 0.697503 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8040(3) 0.3466(3) 0.70623(14) 0.0204(8) Uani 1 1 d . . . . .
H7 H 0.840394 0.431022 0.718015 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4330(3) -0.0489(3) 0.64090(14) 0.0169(7) Uani 1 1 d . . . . .
C21 C 0.2676(3) -0.0605(3) 0.54272(14) 0.0204(8) Uani 1 1 d . . . . .
H21 H 0.210558 -0.067455 0.508752 0.025 Uiso 1 1 calc R U . . .
C43 C 0.7535(3) 0.7276(3) 0.67610(14) 0.0187(7) Uani 1 1 d . . . . .
C38 C 1.2655(3) 0.8081(3) 0.74435(14) 0.0215(8) Uani 1 1 d . . . . .
H38 H 1.332306 0.868593 0.735200 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8798(3) 0.2802(3) 0.68101(14) 0.0205(8) Uani 1 1 d . . . . .
C17 C 0.6509(3) 0.0304(3) 0.80297(14) 0.0184(7) Uani 1 1 d . . . . .
C42 C 0.8109(3) 0.8396(3) 0.71024(13) 0.0171(7) Uani 1 1 d . . . . .
H42 H 0.764848 0.902907 0.710054 0.020 Uiso 1 1 calc R U . . .
C37 C 1.2988(3) 0.7020(3) 0.76864(14) 0.0219(8) Uani 1 1 d . . . . .
C23 C 0.4334(3) 0.0594(3) 0.61017(14) 0.0169(7) Uani 1 1 d . . . . .
C19 C 0.3467(3) -0.1610(3) 0.62165(14) 0.0173(7) Uani 1 1 d . . . . .
H19 H 0.347877 -0.232190 0.641822 0.021 Uiso 1 1 calc R U . . .
C24 C 0.1587(3) -0.2845(3) 0.55232(14) 0.0219(8) Uani 1 1 d . . . . .
C47 C 0.7723(3) 0.5527(3) 0.61939(14) 0.0209(8) Uani 1 1 d . . . . .
H47 H 0.821593 0.500921 0.606740 0.025 Uiso 1 1 calc R U . . .
C32 C 1.2073(3) 0.6012(3) 0.78110(14) 0.0227(8) Uani 1 1 d . . . . .
C12 C 0.5341(3) 0.0437(3) 0.81576(14) 0.0208(8) Uani 1 1 d . . . . .
C41 C 0.9782(3) 0.9856(3) 0.76662(14) 0.0195(7) Uani 1 1 d . . . . .
H41A H 0.987681 0.984846 0.807082 0.023 Uiso 1 1 calc R U . . .
H41B H 0.922164 1.041921 0.754168 0.023 Uiso 1 1 calc R U . . .
C53 C 1.0293(3) 0.7801(3) 0.92087(15) 0.0207(8) Uani 1 1 d . . . . .
C48 C 0.8289(3) 0.6473(3) 0.66144(14) 0.0192(7) Uani 1 1 d . . . . .
C5 C 1.0006(3) 0.3461(3) 0.67467(15) 0.0252(8) Uani 1 1 d . . . . .
H5 H 1.030058 0.429565 0.689407 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4923(3) 0.3744(3) 0.70486(15) 0.0223(8) Uani 1 1 d . . . . .
H9A H 0.493848 0.370418 0.664980 0.027 Uiso 1 1 calc R U . . .
H9B H 0.457910 0.446628 0.713705 0.027 Uiso 1 1 calc R U . . .
C49 C 0.8912(3) 0.6589(3) 0.83759(14) 0.0189(8) Uani 1 1 d . . . . .
C22 C 0.3502(3) 0.0512(3) 0.55835(14) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.8347(3) 0.1560(3) 0.65885(13) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.4637(3) 0.1237(3) 0.78638(14) 0.0206(8) Uani 1 1 d . . . . .
H11 H 0.398922 0.146273 0.802566 0.025 Uiso 1 1 calc R U . . .
C52 C 0.9426(3) 0.7189(3) 0.94953(15) 0.0231(8) Uani 1 1 d . . . . .
H52 H 0.956121 0.739938 0.987957 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6259(3) 0.7078(3) 0.65125(14) 0.0222(8) Uani 1 1 d . . . . .
H44 H 0.576550 0.762607 0.661166 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3593(3) 0.1616(3) 0.52259(14) 0.0199(8) Uani 1 1 d . . . . .
C46 C 0.6462(3) 0.5346(3) 0.59649(14) 0.0248(8) Uani 1 1 d . . . . .
H46 H 0.609599 0.468974 0.568967 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0760(3) 0.2913(3) 0.64752(15) 0.0259(8) Uani 1 1 d . . . . .
H4 H 1.156577 0.336494 0.643086 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0325(3) 0.1690(3) 0.62674(15) 0.0247(8) Uani 1 1 d . . . . .
H3 H 1.084420 0.130290 0.608296 0.030 Uiso 1 1 calc R U . . .
C54 C 1.0035(3) 0.7500(3) 0.86275(14) 0.0180(7) Uani 1 1 d . . . . .
C55 C 0.7493(3) 0.5610(3) 0.96468(15) 0.0272(9) Uani 1 1 d . . . . .
C8 C 0.6268(3) 0.3924(3) 0.73687(15) 0.0222(8) Uani 1 1 d . . . . .
H8A H 0.673675 0.478016 0.734377 0.027 Uiso 1 1 calc R U . . .
H8B H 0.624778 0.379737 0.776114 0.027 Uiso 1 1 calc R U . . .
C59 C 1.1493(3) 0.8740(3) 0.94821(14) 0.0238(8) Uani 1 1 d . . . . .
C2 C 0.9153(3) 0.1026(3) 0.63232(14) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.888462 0.018708 0.617889 0.026 Uiso 1 1 calc R U . . .
C45 C 0.5715(3) 0.6105(3) 0.61283(15) 0.0255(8) Uani 1 1 d . . . . .
H45 H 0.484084 0.595109 0.597629 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2608(3) -0.1680(3) 0.57385(14) 0.0191(7) Uani 1 1 d . . . . .
C62 C 1.1536(3) 0.9994(3) 0.92333(16) 0.0322(9) Uani 1 1 d . . . . .
H62A H 1.230607 1.058473 0.941105 0.048 Uiso 1 1 calc R U . . .
H62B H 1.079787 1.030480 0.929199 0.048 Uiso 1 1 calc R U . . .
H62C H 1.153070 0.989160 0.883813 0.048 Uiso 1 1 calc R U . . .
C51 C 0.8336(3) 0.6259(3) 0.92629(15) 0.0226(8) Uani 1 1 d . . . . .
C15 C 0.6680(3) -0.1082(3) 0.87592(14) 0.0237(8) Uani 1 1 d . . . . .
H15 H 0.713714 -0.160921 0.895969 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4055(3) 0.2562(3) 0.71815(15) 0.0214(8) Uani 1 1 d . . . . .
H10A H 0.355850 0.277169 0.745403 0.026 Uiso 1 1 calc R U . . .
H10B H 0.345822 0.217841 0.684369 0.026 Uiso 1 1 calc R U . . .
C33 C 1.2509(3) 0.5004(3) 0.80423(16) 0.0309(9) Uani 1 1 d . . . . .
H33 H 1.192043 0.430106 0.811848 0.037 Uiso 1 1 calc R U . . .
C36 C 1.4274(3) 0.6989(3) 0.77994(16) 0.0311(9) Uani 1 1 d . . . . .
H36 H 1.487742 0.765932 0.770726 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3222(3) 0.2711(3) 0.55071(15) 0.0255(8) Uani 1 1 d . . . . .
H30A H 0.378917 0.296597 0.586157 0.038 Uiso 1 1 calc R U . . .
H30B H 0.235205 0.245726 0.556657 0.038 Uiso 1 1 calc R U . . .
H30C H 0.328945 0.340581 0.527208 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7152(3) -0.0477(3) 0.83456(14) 0.0221(8) Uani 1 1 d . . . . .
H16 H 0.793741 -0.058507 0.826794 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5534(3) -0.0944(3) 0.88951(15) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.521121 -0.136359 0.918549 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8093(3) 0.5974(3) 0.87078(15) 0.0214(8) Uani 1 1 d . . . . .
H50 H 0.737047 0.535983 0.854471 0.026 Uiso 1 1 calc R U . . .
C40 C 1.1083(3) 1.0337(3) 0.75110(14) 0.0215(8) Uani 1 1 d . . . . .
H40A H 1.110310 1.115258 0.735857 0.026 Uiso 1 1 calc R U . . .
H40B H 1.173811 1.045745 0.784784 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4892(3) -0.0181(3) 0.85949(15) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.412006 -0.006643 0.868564 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4954(3) 0.2014(3) 0.51204(15) 0.0261(8) Uani 1 1 d . . . . .
H29A H 0.501181 0.270876 0.488555 0.039 Uiso 1 1 calc R U . . .
H29B H 0.517986 0.131658 0.493727 0.039 Uiso 1 1 calc R U . . .
H29C H 0.553523 0.226727 0.547147 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2720(3) 0.1290(3) 0.46658(14) 0.0249(8) Uani 1 1 d . . . . .
H31A H 0.184416 0.103991 0.471817 0.037 Uiso 1 1 calc R U . . .
H31B H 0.294501 0.060608 0.447235 0.037 Uiso 1 1 calc R U . . .
H31C H 0.281142 0.201325 0.444788 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0287(3) -0.2500(3) 0.54686(16) 0.0317(9) Uani 1 1 d . . . . .
H26A H 0.016387 -0.222118 0.583120 0.048 Uiso 1 1 calc R U . . .
H26B H -0.037944 -0.322715 0.531982 0.048 Uiso 1 1 calc R U . . .
H26C H 0.025351 -0.183457 0.522039 0.048 Uiso 1 1 calc R U . . .
C60 C 1.2651(3) 0.8248(3) 0.93940(16) 0.0292(9) Uani 1 1 d . . . . .
H60A H 1.263152 0.811024 0.899921 0.044 Uiso 1 1 calc R U . . .
H60B H 1.263903 0.746646 0.956764 0.044 Uiso 1 1 calc R U . . .
H60C H 1.342113 0.885527 0.955909 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1760(3) -0.3311(3) 0.49563(15) 0.0311(9) Uani 1 1 d . . . . .
H25A H 0.177248 -0.264166 0.470819 0.047 Uiso 1 1 calc R U . . .
H25B H 0.106029 -0.400906 0.480607 0.047 Uiso 1 1 calc R U . . .
H25C H 0.255794 -0.358160 0.499287 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1608(3) -0.3878(3) 0.59135(16) 0.0301(9) Uani 1 1 d . . . . .
H27A H 0.243851 -0.408456 0.596813 0.045 Uiso 1 1 calc R U . . .
H27B H 0.096000 -0.461162 0.575507 0.045 Uiso 1 1 calc R U . . .
H27C H 0.143832 -0.360187 0.626780 0.045 Uiso 1 1 calc R U . . .
C35 C 1.4674(3) 0.6015(4) 0.80389(17) 0.0373(10) Uani 1 1 d . . . . .
H35 H 1.554655 0.601384 0.812205 0.045 Uiso 1 1 calc R U . . .
C61 C 1.1561(4) 0.8937(4) 1.01020(15) 0.0352(10) Uani 1 1 d . . . . .
H61A H 1.235485 0.951298 1.026494 0.053 Uiso 1 1 calc R U . . .
H61B H 1.152283 0.814295 1.026724 0.053 Uiso 1 1 calc R U . . .
H61C H 1.085031 0.928170 1.017096 0.053 Uiso 1 1 calc R U . . .
C57 C 0.6450(3) 0.4551(4) 0.93464(17) 0.0432(11) Uani 1 1 d . . . . .
H57A H 0.588316 0.488056 0.907049 0.065 Uiso 1 1 calc R U . . .
H57B H 0.597252 0.413071 0.961097 0.065 Uiso 1 1 calc R U . . .
H57C H 0.682478 0.396006 0.916465 0.065 Uiso 1 1 calc R U . . .
C63 C 0.9356(4) 0.3519(4) 0.8539(2) 0.0476(12) Uani 1 1 d . . . . .
H63A H 0.960757 0.414795 0.885557 0.057 Uiso 1 1 calc R U . . .
H63B H 0.957246 0.393453 0.821034 0.057 Uiso 1 1 calc R U . . .
C34 C 1.3774(3) 0.5027(3) 0.81582(17) 0.0359(10) Uani 1 1 d . . . . .
H34 H 1.404449 0.434773 0.832503 0.043 Uiso 1 1 calc R U . . .
C58 C 0.6905(4) 0.6561(4) 0.99148(19) 0.0468(12) Uani 1 1 d . . . . .
H58A H 0.757658 0.723349 1.011273 0.070 Uiso 1 1 calc R U . . .
H58B H 0.639741 0.615708 1.017295 0.070 Uiso 1 1 calc R U . . .
H58C H 0.636703 0.689756 0.962952 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8297(4) 0.5060(4) 1.01030(17) 0.0393(10) Uani 1 1 d . . . . .
H56A H 0.863178 0.441161 0.993967 0.059 Uiso 1 1 calc R U . . .
H56B H 0.777404 0.470440 1.036505 0.059 Uiso 1 1 calc R U . . .
H56C H 0.899770 0.571403 1.029478 0.059 Uiso 1 1 calc R U . . .
C64 C 1.0085(4) 0.2544(4) 0.86455(19) 0.0471(12) Uani 1 1 d . . . . .
H64A H 0.991238 0.196774 0.831798 0.071 Uiso 1 1 calc R U . . .
H64B H 0.983724 0.209312 0.895657 0.071 Uiso 1 1 calc R U . . .
H64C H 1.098837 0.292762 0.873199 0.071 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.0255
1 -1 -1 0.0255
1 1 -1 0.0575
-1 -1 1 0.0575
0 0 -1 0.0095
0 0 1 0.0095
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
O2 Co1 O4 174.61(10) . . ?
O2 Co1 O3 91.11(9) . . ?
O2 Co1 N2 92.39(10) . . ?
O2 Co1 N1 91.03(10) . . ?
O4 Co1 O3 85.15(9) . . ?
O4 Co1 N2 91.38(10) . . ?
O1 Co1 O2 87.66(10) . . ?
O1 Co1 O4 88.30(9) . . ?
O1 Co1 O3 87.31(9) . . ?
O1 Co1 N2 175.88(11) . . ?
O1 Co1 N1 94.85(10) . . ?
N2 Co1 O3 88.57(10) . . ?
N1 Co1 O4 92.86(10) . . ?
N1 Co1 O3 177.02(10) . . ?
N1 Co1 N2 89.27(11) . . ?
O8 Co2 O7 85.45(9) . . ?
O8 Co2 N4 91.46(11) . . ?
O6 Co2 O8 177.06(10) . . ?
O6 Co2 O7 93.04(10) . . ?
O6 Co2 O5 88.46(10) . . ?
O6 Co2 N3 92.05(11) . . ?
O6 Co2 N4 91.06(11) . . ?
O5 Co2 O8 88.89(10) . . ?
O5 Co2 O7 85.06(9) . . ?
O5 Co2 N3 94.88(10) . . ?
O5 Co2 N4 174.58(10) . . ?
N3 Co2 O8 89.46(10) . . ?
N3 Co2 O7 174.91(11) . . ?
N3 Co2 N4 90.53(11) . . ?
N4 Co2 O7 89.58(10) . . ?
C54 O8 Co2 111.3(2) . . ?
C17 O2 Co1 120.96(19) . . ?
C49 O7 Co2 110.46(19) . . ?
C23 O4 Co1 111.6(2) . . ?
C18 O3 Co1 110.39(19) . . ?
C48 O6 Co2 121.0(2) . . ?
C1 O1 Co1 126.4(2) . . ?
C32 O5 Co2 125.4(2) . . ?
C39 N3 Co2 117.5(2) . . ?
C38 N3 Co2 123.6(2) . . ?
C38 N3 C39 118.4(3) . . ?
C11 N2 Co1 123.4(2) . . ?
C11 N2 C10 118.6(3) . . ?
C10 N2 Co1 117.9(2) . . ?
C7 N1 Co1 124.0(2) . . ?
C7 N1 C8 117.4(3) . . ?
C8 N1 Co1 118.6(2) . . ?
C42 N4 Co2 122.3(2) . . ?
C42 N4 C41 118.8(3) . . ?
C41 N4 Co2 118.9(2) . . ?
C63 O9 H9 109.5 . . ?
N3 C39 H39A 109.6 . . ?
N3 C39 H39B 109.6 . . ?
N3 C39 C40 110.1(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N1 C7 H7 116.7 . . ?
N1 C7 C6 126.7(3) . . ?
C6 C7 H7 116.7 . . ?
O3 C18 C23 116.8(3) . . ?
O3 C18 C19 122.8(3) . . ?
C19 C18 C23 120.4(3) . . ?
C22 C21 H21 117.5 . . ?
C22 C21 C20 124.9(3) . . ?
C20 C21 H21 117.5 . . ?
C48 C43 C42 120.1(3) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C48 120.2(3) . . ?
N3 C38 H38 116.6 . . ?
N3 C38 C37 126.7(3) . . ?
C37 C38 H38 116.6 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C1 119.9(3) . . ?
C1 C6 C7 122.5(3) . . ?
O2 C17 C12 123.0(3) . . ?
O2 C17 C16 119.5(3) . . ?
C16 C17 C12 117.3(3) . . ?
N4 C42 C43 124.3(3) . . ?
N4 C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
C32 C37 C38 122.4(3) . . ?
C36 C37 C38 117.8(3) . . ?
C36 C37 C32 119.9(3) . . ?
O4 C23 C18 116.1(3) . . ?
O4 C23 C22 124.0(3) . . ?
C22 C23 C18 119.9(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C20 C24 C26 108.1(3) . . ?
C20 C24 C25 109.9(3) . . ?
C25 C24 C26 109.2(3) . . ?
C27 C24 C20 112.2(3) . . ?
C27 C24 C26 108.0(3) . . ?
C27 C24 C25 109.3(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(3) . . ?
O5 C32 C37 123.8(3) . . ?
O5 C32 C33 118.8(3) . . ?
C33 C32 C37 117.5(3) . . ?
C17 C12 C11 120.9(3) . . ?
C13 C12 C17 119.4(3) . . ?
C13 C12 C11 119.6(3) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 C40 110.8(3) . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C52 C53 C54 116.1(3) . . ?
C52 C53 C59 123.3(3) . . ?
C54 C53 C59 120.6(3) . . ?
O6 C48 C43 123.6(3) . . ?
O6 C48 C47 118.9(3) . . ?
C47 C48 C43 117.4(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
O7 C49 C54 116.7(3) . . ?
O7 C49 C50 123.5(3) . . ?
C50 C49 C54 119.8(3) . . ?
C21 C22 C23 116.2(3) . . ?
C21 C22 C28 123.4(3) . . ?
C23 C22 C28 120.4(3) . . ?
O1 C1 C6 124.1(3) . . ?
O1 C1 C2 118.6(3) . . ?
C2 C1 C6 117.4(3) . . ?
N2 C11 C12 126.0(3) . . ?
N2 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
C53 C52 H52 117.4 . . ?
C53 C52 C51 125.2(3) . . ?
C51 C52 H52 117.4 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C22 C28 C30 110.9(3) . . ?
C22 C28 C29 109.2(3) . . ?
C30 C28 C29 109.9(3) . . ?
C31 C28 C22 111.9(3) . . ?
C31 C28 C30 107.5(3) . . ?
C31 C28 C29 107.4(3) . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
O8 C54 C53 124.0(3) . . ?
O8 C54 C49 115.9(3) . . ?
C53 C54 C49 120.1(3) . . ?
C51 C55 C58 109.3(3) . . ?
C51 C55 C56 109.4(3) . . ?
C57 C55 C51 112.4(3) . . ?
C57 C55 C58 109.6(3) . . ?
C57 C55 C56 107.5(3) . . ?
C58 C55 C56 108.6(3) . . ?
N1 C8 C9 110.4(3) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C53 C59 C62 110.2(3) . . ?
C53 C59 C60 109.1(3) . . ?
C62 C59 C60 109.8(3) . . ?
C61 C59 C53 111.7(3) . . ?
C61 C59 C62 108.3(3) . . ?
C61 C59 C60 107.6(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C44 C45 C46 119.0(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C21 C20 C24 118.8(3) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C24 123.1(3) . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C51 C55 118.7(3) . . ?
C50 C51 C52 118.6(3) . . ?
C50 C51 C55 122.7(3) . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
N2 C10 C9 110.4(3) . . ?
N2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C37 C36 H36 119.3 . . ?
C35 C36 C37 121.5(4) . . ?
C35 C36 H36 119.3 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C15 C14 H14 121.1 . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 H14 121.1 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C39 C40 C41 113.3(3) . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C35 H35 120.8 . . ?
C36 C35 C34 118.5(3) . . ?
C34 C35 H35 120.8 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O9 C63 H63A 109.0 . . ?
O9 C63 H63B 109.0 . . ?
O9 C63 C64 113.1(3) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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 O2 1.894(2) . ?
Co1 O4 1.912(2) . ?
Co1 O3 1.929(2) . ?
Co1 O1 1.884(2) . ?
Co1 N2 1.917(3) . ?
Co1 N1 1.912(3) . ?
Co2 O8 1.906(2) . ?
Co2 O7 1.922(2) . ?
Co2 O6 1.878(2) . ?
Co2 O5 1.887(2) . ?
Co2 N3 1.897(3) . ?
Co2 N4 1.909(3) . ?
O8 C54 1.297(4) . ?
O2 C17 1.317(4) . ?
O7 C49 1.293(4) . ?
O4 C23 1.294(4) . ?
O3 C18 1.301(4) . ?
O6 C48 1.317(4) . ?
O1 C1 1.307(4) . ?
O5 C32 1.306(4) . ?
N3 C39 1.471(4) . ?
N3 C38 1.287(4) . ?
N2 C11 1.280(4) . ?
N2 C10 1.478(4) . ?
N1 C7 1.283(4) . ?
N1 C8 1.475(4) . ?
N4 C42 1.290(4) . ?
N4 C41 1.472(4) . ?
O9 H9 0.8400 . ?
O9 C63 1.418(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.428(4) . ?
C18 C23 1.445(4) . ?
C18 C19 1.407(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C21 C20 1.437(4) . ?
C43 C42 1.437(4) . ?
C43 C48 1.419(4) . ?
C43 C44 1.404(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.428(5) . ?
C6 C5 1.415(4) . ?
C6 C1 1.417(4) . ?
C17 C12 1.416(4) . ?
C17 C16 1.409(4) . ?
C42 H42 0.9500 . ?
C37 C32 1.420(5) . ?
C37 C36 1.407(4) . ?
C23 C22 1.431(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(4) . ?
C24 C20 1.533(4) . ?
C24 C26 1.547(4) . ?
C24 C25 1.535(5) . ?
C24 C27 1.527(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(5) . ?
C47 C46 1.378(5) . ?
C32 C33 1.410(5) . ?
C12 C11 1.437(5) . ?
C12 C13 1.407(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.541(4) . ?
C53 C52 1.368(4) . ?
C53 C54 1.431(5) . ?
C53 C59 1.534(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.527(4) . ?
C9 C10 1.533(4) . ?
C49 C54 1.450(4) . ?
C49 C50 1.411(4) . ?
C22 C28 1.533(4) . ?
C1 C2 1.404(4) . ?
C11 H11 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.426(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C28 C30 1.541(5) . ?
C28 C29 1.544(4) . ?
C28 C31 1.529(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(4) . ?
C55 C51 1.536(5) . ?
C55 C57 1.525(5) . ?
C55 C58 1.536(5) . ?
C55 C56 1.540(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C59 C62 1.535(5) . ?
C59 C60 1.537(5) . ?
C59 C61 1.529(5) . ?
C2 H2 0.9500 . ?
C45 H45 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C51 C50 1.367(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(5) . ?
C15 C14 1.401(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.368(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.374(5) . ?
C50 H50 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C13 H13 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.392(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.484(5) . ?
C34 H34 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C17 C12 -35.4(4) . . . . ?
Co1 O2 C17 C16 149.5(2) . . . . ?
Co1 O4 C23 C18 1.8(3) . . . . ?
Co1 O4 C23 C22 -179.4(2) . . . . ?
Co1 O3 C18 C23 1.4(3) . . . . ?
Co1 O3 C18 C19 -176.2(2) . . . . ?
Co1 O1 C1 C6 -5.6(4) . . . . ?
Co1 O1 C1 C2 173.6(2) . . . . ?
Co1 N2 C11 C12 -0.4(5) . . . . ?
Co1 N2 C10 C9 -48.6(3) . . . . ?
Co1 N1 C7 C6 6.7(5) . . . . ?
Co1 N1 C8 C9 -47.7(3) . . . . ?
Co2 O8 C54 C53 178.6(2) . . . . ?
Co2 O8 C54 C49 -1.3(3) . . . . ?
Co2 O7 C49 C54 4.2(3) . . . . ?
Co2 O7 C49 C50 -175.8(2) . . . . ?
Co2 O6 C48 C43 25.8(4) . . . . ?
Co2 O6 C48 C47 -155.3(2) . . . . ?
Co2 O5 C32 C37 -14.5(5) . . . . ?
Co2 O5 C32 C33 166.2(2) . . . . ?
Co2 N3 C39 C40 62.6(3) . . . . ?
Co2 N3 C38 C37 7.3(5) . . . . ?
Co2 N4 C42 C43 -11.3(4) . . . . ?
Co2 N4 C41 C40 57.0(3) . . . . ?
O8 Co2 O5 C32 -69.7(3) . . . . ?
O8 Co2 N3 C39 -98.7(2) . . . . ?
O8 Co2 N3 C38 73.0(3) . . . . ?
O2 Co1 O1 C1 -79.1(3) . . . . ?
O2 C17 C12 C11 3.4(5) . . . . ?
O2 C17 C12 C13 -173.7(3) . . . . ?
O2 C17 C16 C15 175.2(3) . . . . ?
O7 Co2 O6 C48 47.4(2) . . . . ?
O7 Co2 O5 C32 -155.2(3) . . . . ?
O7 C49 C54 O8 -2.1(4) . . . . ?
O7 C49 C54 C53 178.1(3) . . . . ?
O7 C49 C50 C51 -178.1(3) . . . . ?
O4 Co1 O1 C1 104.5(3) . . . . ?
O4 C23 C22 C21 -174.5(3) . . . . ?
O4 C23 C22 C28 7.6(5) . . . . ?
O3 Co1 O2 C17 -49.2(2) . . . . ?
O3 Co1 O1 C1 -170.3(3) . . . . ?
O3 C18 C23 O4 -2.2(4) . . . . ?
O3 C18 C23 C22 178.9(3) . . . . ?
O3 C18 C19 C20 176.6(3) . . . . ?
O6 Co2 O5 C32 111.6(3) . . . . ?
O6 Co2 N3 C39 83.8(2) . . . . ?
O6 Co2 N3 C38 -104.5(3) . . . . ?
O1 Co1 O2 C17 -136.4(2) . . . . ?
O1 C1 C2 C3 179.1(3) . . . . ?
O5 Co2 O6 C48 132.4(2) . . . . ?
O5 Co2 N3 C39 172.5(2) . . . . ?
O5 Co2 N3 C38 -15.9(3) . . . . ?
O5 C32 C33 C34 -178.5(3) . . . . ?
N3 Co2 O6 C48 -132.8(2) . . . . ?
N3 Co2 O5 C32 19.7(3) . . . . ?
N3 C39 C40 C41 -66.1(4) . . . . ?
N3 C38 C37 C32 4.0(6) . . . . ?
N3 C38 C37 C36 -176.4(3) . . . . ?
N2 Co1 O2 C17 39.4(2) . . . . ?
N1 Co1 O2 C17 128.7(2) . . . . ?
N1 Co1 O1 C1 11.8(3) . . . . ?
N1 C7 C6 C5 178.6(3) . . . . ?
N1 C7 C6 C1 3.6(5) . . . . ?
N4 Co2 O6 C48 -42.2(2) . . . . ?
N4 Co2 N3 C39 -7.3(2) . . . . ?
N4 Co2 N3 C38 164.4(3) . . . . ?
N4 C41 C40 C39 5.8(4) . . . . ?
C39 N3 C38 C37 178.9(3) . . . . ?
C7 N1 C8 C9 133.6(3) . . . . ?
C7 C6 C5 C4 -175.6(3) . . . . ?
C7 C6 C1 O1 -4.3(5) . . . . ?
C7 C6 C1 C2 176.5(3) . . . . ?
C18 C23 C22 C21 4.3(4) . . . . ?
C18 C23 C22 C28 -173.6(3) . . . . ?
C18 C19 C20 C21 4.0(5) . . . . ?
C18 C19 C20 C24 -176.1(3) . . . . ?
C21 C22 C28 C30 116.2(3) . . . . ?
C21 C22 C28 C29 -122.5(3) . . . . ?
C21 C22 C28 C31 -3.8(4) . . . . ?
C43 C44 C45 C46 -3.3(5) . . . . ?
C38 N3 C39 C40 -109.6(3) . . . . ?
C38 C37 C32 O5 -0.2(5) . . . . ?
C38 C37 C32 C33 179.0(3) . . . . ?
C38 C37 C36 C35 179.0(3) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C17 C12 C11 N2 16.3(5) . . . . ?
C17 C12 C13 C14 -2.0(5) . . . . ?
C42 N4 C41 C40 -123.8(3) . . . . ?
C42 C43 C48 O6 11.4(5) . . . . ?
C42 C43 C48 C47 -167.6(3) . . . . ?
C42 C43 C44 C45 171.5(3) . . . . ?
C37 C32 C33 C34 2.3(6) . . . . ?
C37 C36 C35 C34 1.6(6) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
C23 C22 C28 C30 -66.1(4) . . . . ?
C23 C22 C28 C29 55.2(4) . . . . ?
C23 C22 C28 C31 173.9(3) . . . . ?
C19 C18 C23 O4 175.5(3) . . . . ?
C19 C18 C23 C22 -3.4(5) . . . . ?
C47 C46 C45 C44 2.2(5) . . . . ?
C32 C37 C36 C35 -1.4(6) . . . . ?
C32 C33 C34 C35 -2.1(6) . . . . ?
C12 C17 C16 C15 -0.2(5) . . . . ?
C41 N4 C42 C43 169.5(3) . . . . ?
C53 C52 C51 C55 176.7(3) . . . . ?
C53 C52 C51 C50 -2.6(5) . . . . ?
C48 C43 C42 N4 -19.2(5) . . . . ?
C48 C43 C44 C45 0.5(5) . . . . ?
C48 C47 C46 C45 1.7(5) . . . . ?
C5 C6 C1 O1 -179.2(3) . . . . ?
C5 C6 C1 C2 1.6(5) . . . . ?
C5 C4 C3 C2 0.7(5) . . . . ?
C22 C21 C20 C19 -3.1(5) . . . . ?
C22 C21 C20 C24 177.0(3) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C11 N2 C10 C9 126.7(3) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C52 C53 C54 O8 179.9(3) . . . . ?
C52 C53 C54 C49 -0.2(4) . . . . ?
C52 C53 C59 C62 -122.9(3) . . . . ?
C52 C53 C59 C60 116.4(4) . . . . ?
C52 C53 C59 C61 -2.4(5) . . . . ?
C52 C51 C50 C49 0.2(5) . . . . ?
C44 C43 C42 N4 169.7(3) . . . . ?
C44 C43 C48 O6 -177.7(3) . . . . ?
C44 C43 C48 C47 3.4(5) . . . . ?
C46 C47 C48 O6 176.5(3) . . . . ?
C46 C47 C48 C43 -4.4(5) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C54 C53 C52 C51 2.5(5) . . . . ?
C54 C53 C59 C62 58.4(4) . . . . ?
C54 C53 C59 C60 -62.2(4) . . . . ?
C54 C53 C59 C61 178.9(3) . . . . ?
C54 C49 C50 C51 1.9(5) . . . . ?
C55 C51 C50 C49 -179.0(3) . . . . ?
C8 N1 C7 C6 -174.6(3) . . . . ?
C8 C9 C10 N2 -22.1(4) . . . . ?
C59 C53 C52 C51 -176.2(3) . . . . ?
C59 C53 C54 O8 -1.3(5) . . . . ?
C59 C53 C54 C49 178.5(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C20 C21 C22 C28 176.7(3) . . . . ?
C15 C14 C13 C12 1.0(5) . . . . ?
C10 N2 C11 C12 -175.4(3) . . . . ?
C10 C9 C8 N1 73.1(4) . . . . ?
C36 C37 C32 O5 -179.8(3) . . . . ?
C36 C37 C32 C33 -0.6(5) . . . . ?
C36 C35 C34 C33 0.1(6) . . . . ?
C16 C17 C12 C11 178.6(3) . . . . ?
C16 C17 C12 C13 1.5(5) . . . . ?
C16 C15 C14 C13 0.4(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C50 C49 C54 O8 178.0(3) . . . . ?
C50 C49 C54 C53 -1.9(5) . . . . ?
C13 C12 C11 N2 -166.6(3) . . . . ?
C26 C24 C20 C21 -58.5(4) . . . . ?
C26 C24 C20 C19 121.6(3) . . . . ?
C25 C24 C20 C21 60.6(4) . . . . ?
C25 C24 C20 C19 -119.3(4) . . . . ?
C27 C24 C20 C21 -177.5(3) . . . . ?
C27 C24 C20 C19 2.6(5) . . . . ?
C57 C55 C51 C52 -173.9(3) . . . . ?
C57 C55 C51 C50 5.3(5) . . . . ?
C58 C55 C51 C52 64.2(4) . . . . ?
C58 C55 C51 C50 -116.5(4) . . . . ?
C56 C55 C51 C52 -54.6(4) . . . . ?
C56 C55 C51 C50 124.7(4) . . . . ?
