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#$Date: 2022-07-23 02:58:36 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710696.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_7710696
loop_
_publ_author_name
'Milani, Jorge Luiz Sônego'
'da Mata, Alvaro Farias Arruda'
'Oliveira, Igor Santos'
'Valdo, Ana Karoline Silva Medanha'
'Terra, Felipe Martins'
'Rabelo, Renato'
'Cangussu, Danielle'
'Cano, Joan'
'Lloret, Francesc'
'Julve, Miguel'
'das Chagas, Rafael Pavão'
_publ_section_title
;
 Single-molecule magnet behaviour and catalytic properties of tetrahedral
 Co(II) complexes bearing chloride and 1,2-disubstituted benzimidazole as
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01440H
_journal_year                    2022
_chemical_formula_sum            'C44 H40 Cl2 Co N4 O4'
_chemical_formula_weight         818.63
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.6731(11)
_cell_length_b                   11.7655(3)
_cell_length_c                   14.8882(4)
_cell_measurement_reflns_used    1611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.40
_cell_measurement_theta_min      3.85
_cell_volume                     8049.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26243
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.409
_diffrn_reflns_theta_max         66.409
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00070(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0959
_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)+(0.1675P)²+3.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3179
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01440h2.cif
_cod_data_source_block           Co_o_OMe
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710696
_shelx_shelxl_version_number     2014/7
_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.
;
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 0.11346(2) 0.77923(11) 0.16540(9) 0.0622(5) Uani 1 1 d . U . . .
Cl2 Cl 0.08403(5) 0.7685(2) 0.26870(17) 0.0932(8) Uani 1 1 d . U . . .
Cl1 Cl 0.12524(4) 0.95137(19) 0.11654(16) 0.0801(7) Uani 1 1 d . U . . .
N2A N 0.20182(12) 0.6897(5) 0.2475(4) 0.0563(15) Uani 1 1 d . U . . .
O1A O 0.28503(11) 0.6045(5) 0.2230(4) 0.0732(15) Uani 1 1 d . U . . .
O2A O 0.18743(13) 0.4611(5) 0.1657(4) 0.0820(17) Uani 1 1 d . U . . .
N1A N 0.15432(12) 0.7297(5) 0.2282(4) 0.0544(14) Uani 1 1 d . U . . .
C1A C 0.17577(15) 0.6833(6) 0.1914(5) 0.0535(17) Uani 1 1 d . U . . .
C3A C 0.19732(15) 0.7464(6) 0.3256(5) 0.0538(17) Uani 1 1 d . U . . .
C2A C 0.16756(16) 0.7696(6) 0.3132(5) 0.0565(18) Uani 1 1 d . U . . .
C7A C 0.15589(16) 0.8268(7) 0.3813(5) 0.0587(19) Uani 1 1 d . U . . .
H7A H 0.1360 0.8403 0.3753 0.070 Uiso 1 1 calc R U . . .
C6A C 0.17456(18) 0.8613(7) 0.4555(6) 0.070(2) Uani 1 1 d . U . . .
H6A H 0.1671 0.9000 0.5008 0.084 Uiso 1 1 calc R U . . .
C5A C 0.20422(19) 0.8422(7) 0.4679(6) 0.073(2) Uani 1 1 d . U . . .
H5A H 0.2162 0.8699 0.5198 0.088 Uiso 1 1 calc R U . . .
C4A C 0.21625(17) 0.7822(7) 0.4033(5) 0.066(2) Uani 1 1 d . U . . .
H4A H 0.2361 0.7665 0.4116 0.079 Uiso 1 1 calc R U . . .
C8A C 0.23012(15) 0.6585(7) 0.2278(6) 0.065(2) Uani 1 1 d . U . . .
H8A1 H 0.2425 0.7252 0.2337 0.078 Uiso 1 1 calc R U . . .
H8A2 H 0.2279 0.6324 0.1652 0.078 Uiso 1 1 calc R U . . .
C9A C 0.24514(15) 0.5640(7) 0.2920(5) 0.0582(18) Uani 1 1 d . U . . .
C10A C 0.23232(17) 0.5036(7) 0.3522(6) 0.067(2) Uani 1 1 d . U . . .
H10A H 0.2129 0.5168 0.3556 0.080 Uiso 1 1 calc R U . . .
C11A C 0.2478(2) 0.4225(7) 0.4086(6) 0.076(2) Uani 1 1 d . U . . .
H11A H 0.2390 0.3827 0.4503 0.091 Uiso 1 1 calc R U . . .
C12A C 0.2761(2) 0.4020(8) 0.4020(6) 0.078(2) Uani 1 1 d . U . . .
H12A H 0.2864 0.3478 0.4400 0.093 Uiso 1 1 calc R U . . .
C13A C 0.28983(18) 0.4595(7) 0.3405(6) 0.070(2) Uani 1 1 d . U . . .
H13A H 0.3090 0.4436 0.3361 0.084 Uiso 1 1 calc R U . . .
C14A C 0.27428(16) 0.5410(7) 0.2859(6) 0.0642(19) Uani 1 1 d . U . . .
C15A C 0.3143(2) 0.5843(9) 0.2119(8) 0.101(3) Uani 1 1 d . U . . .
H15A H 0.3192 0.6342 0.1659 0.151 Uiso 1 1 calc R U . . .
H15B H 0.3272 0.5981 0.2686 0.151 Uiso 1 1 calc R U . . .
H15C H 0.3163 0.5068 0.1937 0.151 Uiso 1 1 calc R U . . .
C16A C 0.17139(15) 0.6315(7) 0.0983(5) 0.0575(17) Uani 1 1 d . U . . .
C21A C 0.17702(17) 0.5180(7) 0.0872(6) 0.067(2) Uani 1 1 d . U . . .
C22A C 0.1962(3) 0.3449(9) 0.1612(9) 0.140(5) Uani 1 1 d . U . . .
H22A H 0.2030 0.3170 0.2218 0.210 Uiso 1 1 calc R U . . .
H22B H 0.1799 0.3002 0.1328 0.210 Uiso 1 1 calc R U . . .
H22C H 0.2115 0.3396 0.1262 0.210 Uiso 1 1 calc R U . . .
C20A C 0.17200(19) 0.4699(9) 0.0004(6) 0.086(3) Uani 1 1 d . U . . .
H20A H 0.1765 0.3939 -0.0077 0.103 Uiso 1 1 calc R U . . .
C19A C 0.16061(19) 0.5344(10) -0.0717(6) 0.087(3) Uani 1 1 d . U . . .
H19A H 0.1566 0.5020 -0.1295 0.104 Uiso 1 1 calc R U . . .
C18A C 0.15488(18) 0.6478(9) -0.0608(6) 0.082(3) Uani 1 1 d . U . . .
H18A H 0.1475 0.6917 -0.1116 0.099 Uiso 1 1 calc R U . . .
C17A C 0.16006(16) 0.6971(8) 0.0246(6) 0.068(2) Uani 1 1 d . U . . .
H17A H 0.1559 0.7735 0.0319 0.082 Uiso 1 1 calc R U . . .
N1B N 0.09663(13) 0.6634(6) 0.0722(4) 0.0657(16) Uani 1 1 d . U . . .
C1B C 0.08107(17) 0.6873(9) -0.0106(7) 0.086(2) Uani 1 1 d D U . . .
N2B N 0.07511(15) 0.5842(9) -0.0573(5) 0.091(2) Uani 1 1 d . U . . .
C7B C 0.08671(18) 0.4966(10) -0.0022(7) 0.085(2) Uani 1 1 d . U . . .
C2B C 0.09987(16) 0.5466(8) 0.0792(6) 0.067(2) Uani 1 1 d . U . . .
C8B C 0.0568(2) 0.5694(14) -0.1487(6) 0.141(5) Uani 1 1 d . U . . .
H8B1 H 0.0674 0.5256 -0.1874 0.170 Uiso 1 1 calc R U . . .
H8B2 H 0.0523 0.6431 -0.1768 0.170 Uiso 1 1 calc R U . . .
C17B C 0.0540(2) 0.8551(8) 0.0342(8) 0.099(3) Uani 1 1 d D U . . .
H17B H 0.0505 0.8087 0.0817 0.118 Uiso 1 1 calc R U . . .
O2B O 0.09230(19) 0.8125(10) -0.1494(7) 0.153(3) Uani 1 1 d . U . . .
C16B C 0.0692(2) 0.8091(9) -0.0262(9) 0.112(3) Uani 1 1 d D U . . .
C21B C 0.0740(3) 0.8768(12) -0.0874(10) 0.129(3) Uani 1 1 d D U . . .
C18B C 0.0431(3) 0.9648(11) 0.0322(12) 0.157(5) Uani 1 1 d D U . . .
H18B H 0.0335 0.9965 0.0759 0.188 Uiso 1 1 calc R U . . .
C20B C 0.0655(3) 0.9798(12) -0.1119(11) 0.142(4) Uani 1 1 d D U . . .
H20B H 0.0698 1.0186 -0.1625 0.170 Uiso 1 1 calc R U . . .
C19B C 0.0490(4) 1.0223(16) -0.0487(12) 0.182(6) Uani 1 1 d D U . . .
H19B H 0.0411 1.0945 -0.0601 0.219 Uiso 1 1 calc R U . . .
O1B O 0.0133(3) 0.6817(14) -0.1218(10) 0.249(6) Uani 1 1 d . U . . .
C3B C 0.1132(2) 0.4806(9) 0.1522(7) 0.098(3) Uani 1 1 d . U . . .
H3B H 0.1212 0.5124 0.2082 0.118 Uiso 1 1 calc R U . . .
C4B C 0.1137(3) 0.3686(11) 0.1372(11) 0.157(6) Uani 1 1 d . U . . .
H4B H 0.1227 0.3229 0.1849 0.189 Uiso 1 1 calc R U . . .
C5B C 0.1023(3) 0.3172(12) 0.0591(13) 0.168(6) Uani 1 1 d . U . . .
H5B H 0.1043 0.2389 0.0542 0.202 Uiso 1 1 calc R U . . .
C6B C 0.0881(3) 0.3753(12) -0.0122(10) 0.128(4) Uani 1 1 d . U . . .
H6B H 0.0795 0.3390 -0.0657 0.153 Uiso 1 1 calc R U . . .
C13B C -0.0220(2) 0.5333(14) -0.1167(7) 0.132(4) Uani 1 1 d D U . . .
H13B H -0.0363 0.5835 -0.1053 0.159 Uiso 1 1 calc R U . . .
C14B C 0.0054(2) 0.5578(15) -0.1192(7) 0.137(4) Uani 1 1 d D U . . .
C9B C 0.0279(3) 0.5062(18) -0.1388(9) 0.168(5) Uani 1 1 d D U . . .
C10B C 0.0219(3) 0.3922(19) -0.1407(14) 0.211(7) Uani 1 1 d D U . . .
H10B H 0.0379 0.3457 -0.1421 0.253 Uiso 1 1 calc R U . . .
C12B C -0.0252(4) 0.4178(15) -0.1342(14) 0.196(7) Uani 1 1 d D U . . .
H12B H -0.0442 0.3909 -0.1430 0.235 Uiso 1 1 calc R U . . .
C11B C -0.0035(3) 0.3350(17) -0.1407(16) 0.235(7) Uani 1 1 d D U . . .
H11B H -0.0061 0.2566 -0.1443 0.282 Uiso 1 1 calc R U . . .
C22B C 0.0966(5) 0.8905(16) -0.2153(11) 0.229(9) Uani 1 1 d . U . . .
H22D H 0.1079 0.8561 -0.2561 0.343 Uiso 1 1 calc R U . . .
H22E H 0.0782 0.9142 -0.2490 0.343 Uiso 1 1 calc R U . . .
H22F H 0.1069 0.9553 -0.1865 0.343 Uiso 1 1 calc R U . . .
C15B C -0.0203(6) 0.728(2) -0.1493(16) 0.323(15) Uani 1 1 d . U . . .
H15G H -0.0201 0.8097 -0.1546 0.485 Uiso 1 1 calc R U . . .
H15H H -0.0292 0.6958 -0.2065 0.485 Uiso 1 1 calc R U . . .
H15I H -0.0311 0.7070 -0.1028 0.485 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1B Co1 N1A 110.0(3) . . ?
N1B Co1 Cl2 102.9(2) . . ?
N1A Co1 Cl2 107.67(19) . . ?
N1B Co1 Cl1 118.4(2) . . ?
N1A Co1 Cl1 98.18(18) . . ?
Cl2 Co1 Cl1 119.12(11) . . ?
C1A N2A C3A 107.1(6) . . ?
C1A N2A C8A 127.9(7) . . ?
C3A N2A C8A 124.6(6) . . ?
C14A O1A C15A 117.7(7) . . ?
C21A O2A C22A 119.5(7) . . ?
C1A N1A C2A 105.4(6) . . ?
C1A N1A Co1 129.1(5) . . ?
C2A N1A Co1 123.2(5) . . ?
N1A C1A N2A 112.3(6) . . ?
N1A C1A C16A 123.7(6) . . ?
N2A C1A C16A 123.9(7) . . ?
N2A C3A C4A 132.4(7) . . ?
N2A C3A C2A 106.1(6) . . ?
C4A C3A C2A 121.5(7) . . ?
N1A C2A C3A 109.1(7) . . ?
N1A C2A C7A 130.8(7) . . ?
C3A C2A C7A 120.1(7) . . ?
C6A C7A C2A 117.4(7) . . ?
C6A C7A H7A 121.3 . . ?
C2A C7A H7A 121.3 . . ?
C7A C6A C5A 123.4(8) . . ?
C7A C6A H6A 118.3 . . ?
C5A C6A H6A 118.3 . . ?
C6A C5A C4A 120.5(8) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C4A C3A 117.1(7) . . ?
C5A C4A H4A 121.5 . . ?
C3A C4A H4A 121.5 . . ?
N2A C8A C9A 112.7(6) . . ?
N2A C8A H8A1 109.0 . . ?
C9A C8A H8A1 109.0 . . ?
N2A C8A H8A2 109.0 . . ?
C9A C8A H8A2 109.0 . . ?
H8A1 C8A H8A2 107.8 . . ?
C10A C9A C14A 119.0(8) . . ?
C10A C9A C8A 125.2(7) . . ?
C14A C9A C8A 115.8(7) . . ?
C9A C10A C11A 120.9(8) . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A H10A 119.5 . . ?
C12A C11A C10A 119.2(9) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C11A C12A C13A 121.9(9) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C14A C13A C12A 118.2(8) . . ?
C14A C13A H13A 120.9 . . ?
C12A C13A H13A 120.9 . . ?
O1A C14A C13A 124.7(8) . . ?
O1A C14A C9A 114.6(7) . . ?
C13A C14A C9A 120.7(9) . . ?
O1A C15A H15A 109.5 . . ?
O1A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
O1A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A C21A 120.4(8) . . ?
C17A C16A C1A 118.9(7) . . ?
C21A C16A C1A 120.6(7) . . ?
O2A C21A C16A 114.9(7) . . ?
O2A C21A C20A 125.1(8) . . ?
C16A C21A C20A 120.0(8) . . ?
O2A C22A H22A 109.5 . . ?
O2A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
O2A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C20A C21A 119.3(9) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A H20A 120.3 . . ?
C20A C19A C18A 120.8(9) . . ?
C20A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C19A C18A C17A 120.6(9) . . ?
C19A C18A H18A 119.7 . . ?
C17A C18A H18A 119.7 . . ?
C16A C17A C18A 118.8(9) . . ?
C16A C17A H17A 120.6 . . ?
C18A C17A H17A 120.6 . . ?
C1B N1B C2B 108.1(7) . . ?
C1B N1B Co1 125.1(6) . . ?
C2B N1B Co1 126.7(5) . . ?
N1B C1B N2B 107.6(8) . . ?
N1B C1B C16B 117.1(9) . . ?
N2B C1B C16B 134.1(8) . . ?
C7B N2B C1B 109.3(7) . . ?
C7B N2B C8B 124.4(10) . . ?
C1B N2B C8B 126.1(10) . . ?
N2B C7B C2B 105.8(9) . . ?
N2B C7B C6B 134.9(11) . . ?
C2B C7B C6B 119.3(11) . . ?
N1B C2B C7B 109.2(8) . . ?
N1B C2B C3B 129.9(8) . . ?
C7B C2B C3B 120.9(10) . . ?
N2B C8B C9B 109.6(9) . . ?
N2B C8B H8B1 109.7 . . ?
C9B C8B H8B1 109.7 . . ?
N2B C8B H8B2 109.7 . . ?
C9B C8B H8B2 109.7 . . ?
H8B1 C8B H8B2 108.2 . . ?
C16B C17B C18B 126.3(13) . . ?
C16B C17B H17B 116.9 . . ?
C18B C17B H17B 116.9 . . ?
C22B O2B C21B 105.2(13) . . ?
C21B C16B C17B 114.0(12) . . ?
C21B C16B C1B 126.5(13) . . ?
C17B C16B C1B 119.2(10) . . ?
C16B C21B C20B 135.0(16) . . ?
C16B C21B O2B 107.8(12) . . ?
C20B C21B O2B 117.0(13) . . ?
C17B C18B C19B 109.3(15) . . ?
C17B C18B H18B 125.3 . . ?
C19B C18B H18B 125.3 . . ?
C21B C20B C19B 108.4(16) . . ?
C21B C20B H20B 125.8 . . ?
C19B C20B H20B 125.8 . . ?
C20B C19B C18B 126.5(16) . . ?
C20B C19B H19B 116.7 . . ?
C18B C19B H19B 116.7 . . ?
C14B O1B C15B 96.0(13) . . ?
C4B C3B C2B 116.0(11) . . ?
C4B C3B H3B 122.0 . . ?
C2B C3B H3B 122.0 . . ?
C5B C4B C3B 125.1(14) . . ?
C5B C4B H4B 117.5 . . ?
C3B C4B H4B 117.5 . . ?
C4B C5B C6B 121.8(13) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C5B C6B C7B 116.7(12) . . ?
C5B C6B H6B 121.6 . . ?
C7B C6B H6B 121.6 . . ?
C14B C13B C12B 106.5(16) . . ?
C14B C13B H13B 126.8 . . ?
C12B C13B H13B 126.8 . . ?
C9B C14B C13B 137.4(17) . . ?
C9B C14B O1B 103.9(13) . . ?
C13B C14B O1B 117.0(15) . . ?
C14B C9B C10B 107.0(15) . . ?
C14B C9B C8B 123.0(17) . . ?
C10B C9B C8B 129.8(15) . . ?
C11B C10B C9B 131.4(19) . . ?
C11B C10B H10B 114.3 . . ?
C9B C10B H10B 114.3 . . ?
C13B C12B C11B 129.0(16) . . ?
C13B C12B H12B 115.5 . . ?
C11B C12B H12B 115.5 . . ?
C10B C11B C12B 106.9(18) . . ?
C10B C11B H11B 126.5 . . ?
C12B C11B H11B 126.5 . . ?
O2B C22B H22D 109.5 . . ?
O2B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
O2B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O1B C15B H15G 109.5 . . ?
O1B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
O1B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 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 N1B 2.005(7) . ?
Co1 N1A 2.056(6) . ?
Co1 Cl2 2.237(3) . ?
Co1 Cl1 2.252(3) . ?
N2A C1A 1.352(8) . ?
N2A C3A 1.387(9) . ?
N2A C8A 1.450(9) . ?
O1A C14A 1.360(10) . ?
O1A C15A 1.426(10) . ?
O2A C21A 1.360(9) . ?
O2A C22A 1.432(11) . ?
N1A C1A 1.338(9) . ?
N1A C2A 1.390(9) . ?
C1A C16A 1.495(10) . ?
C3A C4A 1.393(10) . ?
C3A C2A 1.396(10) . ?
C2A C7A 1.403(10) . ?
C7A C6A 1.345(10) . ?
C7A H7A 0.9300 . ?
C6A C5A 1.383(11) . ?
C6A H6A 0.9300 . ?
C5A C4A 1.388(11) . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
C8A C9A 1.551(10) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.362(10) . ?
C9A C14A 1.406(10) . ?
C10A C11A 1.387(11) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.360(12) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.384(12) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.378(11) . ?
C13A H13A 0.9300 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A C17A 1.370(10) . ?
C16A C21A 1.377(11) . ?
C21A C20A 1.393(11) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C20A C19A 1.346(12) . ?
C20A H20A 0.9300 . ?
C19A C18A 1.375(14) . ?
C19A H19A 0.9300 . ?
C18A C17A 1.380(11) . ?
C18A H18A 0.9300 . ?
C17A H17A 0.9300 . ?
N1B C1B 1.346(10) . ?
N1B C2B 1.384(10) . ?
C1B N2B 1.402(12) . ?
C1B C16B 1.539(9) . ?
N2B C7B 1.368(13) . ?
N2B C8B 1.484(10) . ?
C7B C2B 1.390(11) . ?
C7B C6B 1.438(16) . ?
C2B C3B 1.391(11) . ?
C8B C9B 1.570(17) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C17B C16B 1.353(12) . ?
C17B C18B 1.385(13) . ?
C17B H17B 0.9300 . ?
O2B C22B 1.384(15) . ?
O2B C21B 1.560(16) . ?
C16B C21B 1.257(12) . ?
C21B C20B 1.307(13) . ?
C18B C19B 1.449(15) . ?
C18B H18B 0.9300 . ?
C20B C19B 1.409(15) . ?
C20B H20B 0.9300 . ?
C19B H19B 0.9300 . ?
O1B C14B 1.505(19) . ?
O1B C15B 1.64(2) . ?
C3B C4B 1.338(16) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.336(19) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.337(19) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C13B C14B 1.319(14) . ?
C13B C12B 1.386(14) . ?
C13B H13B 0.9300 . ?
C14B C9B 1.290(14) . ?
C9B C10B 1.37(2) . ?
C10B C11B 1.361(15) . ?
C10B H10B 0.9300 . ?
C12B C11B 1.423(15) . ?
C12B H12B 0.9300 . ?
C11B H11B 0.9300 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C15B H15G 0.9600 . ?
C15B H15H 0.9600 . ?
C15B H15I 0.9600 . ?
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
C2A N1A C1A N2A 0.7(9) . . . . ?
Co1 N1A C1A N2A 163.4(5) . . . . ?
C2A N1A C1A C16A -178.7(7) . . . . ?
Co1 N1A C1A C16A -16.0(11) . . . . ?
C3A N2A C1A N1A -1.4(9) . . . . ?
C8A N2A C1A N1A -173.7(7) . . . . ?
C3A N2A C1A C16A 177.9(7) . . . . ?
C8A N2A C1A C16A 5.7(12) . . . . ?
C1A N2A C3A C4A -176.1(8) . . . . ?
C8A N2A C3A C4A -3.5(13) . . . . ?
C1A N2A C3A C2A 1.6(8) . . . . ?
C8A N2A C3A C2A 174.2(7) . . . . ?
C1A N1A C2A C3A 0.4(8) . . . . ?
Co1 N1A C2A C3A -163.6(5) . . . . ?
C1A N1A C2A C7A 179.2(8) . . . . ?
Co1 N1A C2A C7A 15.2(12) . . . . ?
N2A C3A C2A N1A -1.2(8) . . . . ?
C4A C3A C2A N1A 176.8(7) . . . . ?
N2A C3A C2A C7A 179.8(7) . . . . ?
C4A C3A C2A C7A -2.2(12) . . . . ?
N1A C2A C7A C6A -176.1(8) . . . . ?
C3A C2A C7A C6A 2.6(12) . . . . ?
C2A C7A C6A C5A -0.7(13) . . . . ?
C7A C6A C5A C4A -1.8(14) . . . . ?
C6A C5A C4A C3A 2.2(13) . . . . ?
N2A C3A C4A C5A 177.2(8) . . . . ?
C2A C3A C4A C5A -0.2(12) . . . . ?
C1A N2A C8A C9A -120.0(8) . . . . ?
C3A N2A C8A C9A 68.9(9) . . . . ?
N2A C8A C9A C10A 8.9(11) . . . . ?
N2A C8A C9A C14A -171.1(6) . . . . ?
C14A C9A C10A C11A 1.7(12) . . . . ?
C8A C9A C10A C11A -178.3(8) . . . . ?
C9A C10A C11A C12A -1.2(13) . . . . ?
C10A C11A C12A C13A -0.2(13) . . . . ?
C11A C12A C13A C14A 1.1(13) . . . . ?
C15A O1A C14A C13A 1.0(11) . . . . ?
C15A O1A C14A C9A -178.9(7) . . . . ?
C12A C13A C14A O1A 179.5(7) . . . . ?
C12A C13A C14A C9A -0.7(12) . . . . ?
C10A C9A C14A O1A 179.2(7) . . . . ?
C8A C9A C14A O1A -0.8(10) . . . . ?
C10A C9A C14A C13A -0.7(11) . . . . ?
C8A C9A C14A C13A 179.3(7) . . . . ?
N1A C1A C16A C17A 58.4(10) . . . . ?
N2A C1A C16A C17A -120.9(8) . . . . ?
N1A C1A C16A C21A -117.8(8) . . . . ?
N2A C1A C16A C21A 62.9(11) . . . . ?
C22A O2A C21A C16A -175.1(9) . . . . ?
C22A O2A C21A C20A 4.9(13) . . . . ?
C17A C16A C21A O2A -178.2(7) . . . . ?
C1A C16A C21A O2A -2.0(11) . . . . ?
C17A C16A C21A C20A 1.9(12) . . . . ?
C1A C16A C21A C20A 178.0(7) . . . . ?
O2A C21A C20A C19A 177.5(8) . . . . ?
C16A C21A C20A C19A -2.5(13) . . . . ?
C21A C20A C19A C18A 2.3(14) . . . . ?
C20A C19A C18A C17A -1.6(14) . . . . ?
C21A C16A C17A C18A -1.1(12) . . . . ?
C1A C16A C17A C18A -177.3(7) . . . . ?
C19A C18A C17A C16A 0.9(13) . . . . ?
C2B N1B C1B N2B -1.6(9) . . . . ?
Co1 N1B C1B N2B 175.8(5) . . . . ?
C2B N1B C1B C16B 167.4(8) . . . . ?
Co1 N1B C1B C16B -15.2(11) . . . . ?
N1B C1B N2B C7B 1.0(10) . . . . ?
C16B C1B N2B C7B -165.4(11) . . . . ?
N1B C1B N2B C8B 175.7(7) . . . . ?
C16B C1B N2B C8B 9.3(17) . . . . ?
C1B N2B C7B C2B 0.1(10) . . . . ?
C8B N2B C7B C2B -174.7(8) . . . . ?
C1B N2B C7B C6B -178.8(11) . . . . ?
C8B N2B C7B C6B 6.4(17) . . . . ?
C1B N1B C2B C7B 1.7(9) . . . . ?
Co1 N1B C2B C7B -175.7(5) . . . . ?
C1B N1B C2B C3B -177.3(9) . . . . ?
Co1 N1B C2B C3B 5.3(13) . . . . ?
N2B C7B C2B N1B -1.1(9) . . . . ?
C6B C7B C2B N1B 178.0(8) . . . . ?
N2B C7B C2B C3B 178.0(8) . . . . ?
C6B C7B C2B C3B -2.9(13) . . . . ?
C7B N2B C8B C9B 63.6(15) . . . . ?
C1B N2B C8B C9B -110.4(13) . . . . ?
C18B C17B C16B C21B 1.9(18) . . . . ?
C18B C17B C16B C1B 176.9(11) . . . . ?
N1B C1B C16B C21B 123.0(13) . . . . ?
N2B C1B C16B C21B -71.7(17) . . . . ?
N1B C1B C16B C17B -51.3(12) . . . . ?
N2B C1B C16B C17B 114.0(13) . . . . ?
C17B C16B C21B C20B -7(2) . . . . ?
C1B C16B C21B C20B 178.3(13) . . . . ?
C17B C16B C21B O2B 178.4(9) . . . . ?
C1B C16B C21B O2B 3.9(16) . . . . ?
C22B O2B C21B C16B 179.7(12) . . . . ?
C22B O2B C21B C20B 4.1(17) . . . . ?
C16B C17B C18B C19B 3(2) . . . . ?
C16B C21B C20B C19B 5(2) . . . . ?
O2B C21B C20B C19B 179.0(12) . . . . ?
C21B C20B C19B C18B 2(2) . . . . ?
C17B C18B C19B C20B -6(2) . . . . ?
N1B C2B C3B C4B -177.8(10) . . . . ?
C7B C2B C3B C4B 3.3(15) . . . . ?
C2B C3B C4B C5B -1(2) . . . . ?
C3B C4B C5B C6B -2(3) . . . . ?
C4B C5B C6B C7B 3(2) . . . . ?
N2B C7B C6B C5B 178.7(12) . . . . ?
C2B C7B C6B C5B -0.1(17) . . . . ?
C12B C13B C14B C9B 6(2) . . . . ?
C12B C13B C14B O1B 167.6(13) . . . . ?
C15B O1B C14B C9B 152.2(14) . . . . ?
C15B O1B C14B C13B -15.2(16) . . . . ?
C13B C14B C9B C10B -15(3) . . . . ?
O1B C14B C9B C10B -178.0(13) . . . . ?
C13B C14B C9B C8B 170.2(13) . . . . ?
O1B C14B C9B C8B 6.8(17) . . . . ?
N2B C8B C9B C14B 83.8(17) . . . . ?
N2B C8B C9B C10B -90(2) . . . . ?
C14B C9B C10B C11B 12(3) . . . . ?
C8B C9B C10B C11B -173.1(19) . . . . ?
C14B C13B C12B C11B 9(3) . . . . ?
C9B C10B C11B C12B -3(4) . . . . ?
C13B C12B C11B C10B -9(3) . . . . ?
