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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/7/71/06/7710697.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_7710697
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            'C40 H28 Cl6 Co N4'
_chemical_formula_weight         836.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8282(8)
_cell_length_b                   9.5569(4)
_cell_length_c                   42.2102(13)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.92
_cell_measurement_theta_min      4.19
_cell_volume                     7595.3(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            30651
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.607
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    7.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.680
_exptl_transmission_factor_min   0.407
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²+0.6536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3692
_reflns_number_total             6579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01440h2.cif
_cod_data_source_block           Co_p-Cl_benzene
_cod_original_formula_sum        'C40 H28 Cl6 Co1 N4'
_cod_database_code               7710697
_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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
Cl2 Cl -0.00334(8) -0.38684(16) 0.09980(4) 0.0793(5) Uani 1 1 d . . . . .
Co1 Co 0.00163(4) -0.19936(8) 0.13229(2) 0.0472(2) Uani 1 1 d . . . . .
C5A C 0.2490(4) -0.2546(8) 0.16832(14) 0.083(2) Uani 1 1 d . . . . .
H5A H 0.2617 -0.3193 0.1838 0.100 Uiso 1 1 calc R U . . .
C19A C -0.0110(3) 0.2528(6) 0.06342(13) 0.0600(14) Uani 1 1 d . . . . .
H19A H -0.0216 0.3478 0.0641 0.072 Uiso 1 1 calc R U . . .
C11A C 0.2840(4) -0.1066(8) 0.01324(14) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.2659 -0.1688 -0.0017 0.108 Uiso 1 1 calc R U . . .
Cl3A Cl 0.41125(11) -0.1548(3) -0.01341(4) 0.1170(8) Uani 1 1 d . . . . .
N1A N 0.09699(19) -0.1070(4) 0.12328(9) 0.0483(10) Uani 1 1 d . . . . .
C3A C 0.1619(3) -0.1432(6) 0.13667(11) 0.0531(13) Uani 1 1 d . . . . .
C4A C 0.1783(3) -0.2414(6) 0.16004(13) 0.0668(15) Uani 1 1 d . . . . .
H4A H 0.1433 -0.2955 0.1696 0.080 Uiso 1 1 calc R U . . .
C6A C 0.3013(3) -0.1742(8) 0.15427(16) 0.087(2) Uani 1 1 d . . . . .
H6A H 0.3483 -0.1873 0.1603 0.105 Uiso 1 1 calc R U . . .
C7A C 0.2858(3) -0.0757(7) 0.13170(15) 0.0741(18) Uani 1 1 d . . . . .
H7A H 0.3210 -0.0204 0.1226 0.089 Uiso 1 1 calc R U . . .
C2A C 0.2147(3) -0.0629(6) 0.12314(12) 0.0567(14) Uani 1 1 d . . . . .
N2A N 0.1811(2) 0.0241(5) 0.10144(10) 0.0544(11) Uani 1 1 d . . . . .
C1A C 0.1106(3) -0.0078(5) 0.10203(11) 0.0476(12) Uani 1 1 d . . . . .
C15A C 0.0568(2) 0.0555(5) 0.08138(11) 0.0472(12) Uani 1 1 d . . . . .
C20A C 0.0410(3) 0.1963(6) 0.08254(12) 0.0576(13) Uani 1 1 d . . . . .
H20A H 0.0657 0.2540 0.0964 0.069 Uiso 1 1 calc R U . . .
C18A C -0.0470(3) 0.1640(6) 0.04317(12) 0.0591(14) Uani 1 1 d . . . . .
C17A C -0.0333(3) 0.0247(6) 0.04202(13) 0.0675(16) Uani 1 1 d . . . . .
H17A H -0.0591 -0.0330 0.0285 0.081 Uiso 1 1 calc R U . . .
C16A C 0.0197(3) -0.0312(6) 0.06117(12) 0.0579(14) Uani 1 1 d . . . . .
H16A H 0.0300 -0.1263 0.0604 0.070 Uiso 1 1 calc R U . . .
Cl4A Cl -0.11230(9) 0.2351(2) 0.01882(4) 0.0941(6) Uani 1 1 d . . . . .
C8A C 0.2169(3) 0.1227(6) 0.08032(13) 0.0647(15) Uani 1 1 d . . . . .
H8A1 H 0.2444 0.1881 0.0929 0.078 Uiso 1 1 calc R U . . .
H8A2 H 0.1815 0.1758 0.0687 0.078 Uiso 1 1 calc R U . . .
C9A C 0.2658(3) 0.0501(6) 0.05691(12) 0.0578(14) Uani 1 1 d D . . . .
C10A C 0.2396(3) -0.0418(7) 0.03467(14) 0.0793(19) Uani 1 1 d . . . . .
H10 H 0.1911 -0.0604 0.0341 0.095 Uiso 1 1 calc R U . . .
C12A C 0.3553(3) -0.0776(7) 0.01431(13) 0.0726(17) Uani 1 1 d . . . . .
C13A C 0.3823(3) 0.0109(6) 0.03630(12) 0.0637(15) Uani 1 1 d . . . . .
H13 H 0.4309 0.0281 0.0370 0.076 Uiso 1 1 calc R U . . .
C14A C 0.3381(3) 0.0749(6) 0.05744(13) 0.0664(16) Uani 1 1 d D . . . .
H14 H 0.3569 0.1361 0.0724 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl -0.00291(7) -0.27623(14) 0.18221(3) 0.0631(4) Uani 1 1 d . . . . .
N1B N -0.0835(2) -0.0664(4) 0.12839(9) 0.0448(9) Uani 1 1 d . . . . .
C3B C -0.1477(3) -0.1008(5) 0.11339(11) 0.0483(12) Uani 1 1 d . . . . .
C2B C -0.2010(3) -0.0159(6) 0.12504(12) 0.0513(12) Uani 1 1 d . . . . .
N2B N -0.1690(2) 0.0740(4) 0.14619(9) 0.0497(10) Uani 1 1 d . . . . .
C1B C -0.0982(2) 0.0399(5) 0.14743(11) 0.0455(11) Uani 1 1 d . . . . .
C15B C -0.0485(2) 0.1250(5) 0.16626(11) 0.0448(11) Uani 1 1 d . . . . .
C20B C -0.0372(3) 0.2633(5) 0.15726(12) 0.0520(12) Uani 1 1 d . . . . .
H20B H -0.0590 0.2971 0.1390 0.062 Uiso 1 1 calc R U . . .
C19B C 0.0055(3) 0.3517(6) 0.17476(13) 0.0599(14) Uani 1 1 d . . . . .
H19B H 0.0142 0.4430 0.1682 0.072 Uiso 1 1 calc R U . . .
C18B C 0.0347(3) 0.3001(6) 0.20218(13) 0.0599(14) Uani 1 1 d . . . . .
Cl4B Cl 0.08554(10) 0.41258(19) 0.22546(4) 0.0931(6) Uani 1 1 d . . . . .
C17B C 0.0258(3) 0.1659(7) 0.21149(14) 0.0750(17) Uani 1 1 d . . . . .
H17B H 0.0476 0.1334 0.2298 0.090 Uiso 1 1 calc R U . . .
C16B C -0.0163(3) 0.0765(6) 0.19333(13) 0.0662(16) Uani 1 1 d . . . . .
H16B H -0.0225 -0.0160 0.1996 0.079 Uiso 1 1 calc R U . . .
C8B C -0.2078(3) 0.1660(6) 0.16807(13) 0.0601(14) Uani 1 1 d . . . . .
H8B2 H -0.2400 0.2251 0.1562 0.072 Uiso 1 1 calc R U . . .
H8B1 H -0.1744 0.2259 0.1791 0.072 Uiso 1 1 calc R U . . .
C9B C -0.2492(3) 0.0813(6) 0.19184(12) 0.0548(13) Uani 1 1 d D . . . .
C10B C -0.2169(3) -0.0139(7) 0.21174(14) 0.0703(17) Uani 1 1 d . . . . .
H10B H -0.1680 -0.0261 0.2106 0.084 Uiso 1 1 calc R U . . .
C11B C -0.2552(3) -0.0907(7) 0.23306(14) 0.0767(18) Uani 1 1 d . . . . .
H11B H -0.2324 -0.1534 0.2465 0.092 Uiso 1 1 calc R U . . .
C12B C -0.3275(3) -0.0749(6) 0.23451(13) 0.0658(15) Uani 1 1 d . . . . .
C13B C -0.3615(3) 0.0184(7) 0.21528(13) 0.0684(16) Uani 1 1 d . . . . .
H13B H -0.4106 0.0292 0.2164 0.082 Uiso 1 1 calc R U . . .
C14B C -0.3220(3) 0.0968(6) 0.19399(13) 0.0619(14) Uani 1 1 d D . . . .
H14B H -0.3448 0.1610 0.1809 0.074 Uiso 1 1 calc R U . . .
Cl3B Cl -0.37759(10) -0.1748(2) 0.26050(4) 0.1003(6) Uani 1 1 d . . . . .
C7B C -0.2709(3) -0.0255(7) 0.11478(13) 0.0671(16) Uani 1 1 d . . . . .
H7B H -0.3062 0.0317 0.1231 0.081 Uiso 1 1 calc R U . . .
C6B C -0.2855(3) -0.1237(7) 0.09174(15) 0.0789(19) Uani 1 1 d . . . . .
H6B H -0.3317 -0.1334 0.0842 0.095 Uiso 1 1 calc R U . . .
C5B C -0.2317(3) -0.2082(7) 0.07977(14) 0.0791(19) Uani 1 1 d . . . . .
H5B H -0.2432 -0.2736 0.0643 0.095 Uiso 1 1 calc R U . . .
C4B C -0.1617(3) -0.1997(6) 0.08983(13) 0.0684(16) Uani 1 1 d . . . . .
H4B H -0.1262 -0.2564 0.0814 0.082 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'
N N 0.0311 0.0180 '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'
H H 0.0000 0.0000 '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
N1A Co1 N1B 113.92(16) . . ?
N1A Co1 Cl1 110.64(12) . . ?
N1B Co1 Cl1 104.45(11) . . ?
N1A Co1 Cl2 105.49(12) . . ?
N1B Co1 Cl2 114.20(12) . . ?
Cl1 Co1 Cl2 108.09(7) . . ?
C4A C5A C6A 121.8(6) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A H5A 119.1 . . ?
C20A C19A C18A 118.0(5) . . ?
C20A C19A H19A 121.0 . . ?
C18A C19A H19A 121.0 . . ?
C12A C11A C10A 118.8(6) . . ?
C12A C11A H11 120.6 . . ?
C10A C11A H11 120.6 . . ?
C1A N1A C3A 106.4(4) . . ?
C1A N1A Co1 127.2(3) . . ?
C3A N1A Co1 126.2(3) . . ?
C2A C3A N1A 109.1(5) . . ?
C2A C3A C4A 120.5(5) . . ?
N1A C3A C4A 130.5(5) . . ?
C5A C4A C3A 117.0(6) . . ?
C5A C4A H4A 121.5 . . ?
C3A C4A H4A 121.5 . . ?
C7A C6A C5A 121.9(6) . . ?
C7A C6A H6A 119.0 . . ?
C5A C6A H6A 119.0 . . ?
C6A C7A C2A 116.4(6) . . ?
C6A C7A H7A 121.8 . . ?
C2A C7A H7A 121.8 . . ?
C3A C2A N2A 106.1(5) . . ?
C3A C2A C7A 122.5(6) . . ?
N2A C2A C7A 131.4(6) . . ?
C1A N2A C2A 107.3(4) . . ?
C1A N2A C8A 127.2(5) . . ?
C2A N2A C8A 125.3(5) . . ?
N1A C1A N2A 111.1(4) . . ?
N1A C1A C15A 124.1(4) . . ?
N2A C1A C15A 124.8(5) . . ?
C16A C15A C20A 119.9(5) . . ?
C16A C15A C1A 118.1(5) . . ?
C20A C15A C1A 122.0(5) . . ?
C19A C20A C15A 121.0(5) . . ?
C19A C20A H20A 119.5 . . ?
C15A C20A H20A 119.5 . . ?
C17A C18A C19A 122.1(5) . . ?
C17A C18A Cl4A 119.8(4) . . ?
C19A C18A Cl4A 118.1(5) . . ?
C18A C17A C16A 119.5(5) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C15A C16A C17A 119.5(5) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
N2A C8A C9A 112.4(5) . . ?
N2A C8A H8A1 109.1 . . ?
C9A C8A H8A1 109.1 . . ?
N2A C8A H8A2 109.1 . . ?
C9A C8A H8A2 109.1 . . ?
H8A1 C8A H8A2 107.8 . . ?
C10A C9A C14A 118.3(5) . . ?
C10A C9A C8A 121.1(5) . . ?
C14A C9A C8A 120.5(5) . . ?
C9A C10A C11A 121.0(6) . . ?
C9A C10A H10 119.5 . . ?
C11A C10A H10 119.5 . . ?
C13A C12A C11A 121.0(6) . . ?
C13A C12A Cl3A 120.0(5) . . ?
C11A C12A Cl3A 119.0(5) . . ?
C12A C13A C14A 120.0(6) . . ?
C12A C13A H13 120.0 . . ?
C14A C13A H13 120.0 . . ?
C13A C14A C9A 120.8(5) . . ?
C13A C14A H14 119.6 . . ?
C9A C14A H14 119.6 . . ?
C1B N1B C3B 105.9(4) . . ?
C1B N1B Co1 126.1(3) . . ?
C3B N1B Co1 124.3(3) . . ?
C2B C3B C4B 120.9(5) . . ?
C2B C3B N1B 109.1(4) . . ?
C4B C3B N1B 130.0(5) . . ?
N2B C2B C3B 106.2(4) . . ?
N2B C2B C7B 131.1(5) . . ?
C3B C2B C7B 122.6(5) . . ?
C1B N2B C2B 107.5(4) . . ?
C1B N2B C8B 126.9(4) . . ?
C2B N2B C8B 124.3(4) . . ?
N1B C1B N2B 111.2(4) . . ?
N1B C1B C15B 128.2(4) . . ?
N2B C1B C15B 120.4(4) . . ?
C16B C15B C20B 118.7(5) . . ?
C16B C15B C1B 122.9(5) . . ?
C20B C15B C1B 118.3(4) . . ?
C19B C20B C15B 121.6(5) . . ?
C19B C20B H20B 119.2 . . ?
C15B C20B H20B 119.2 . . ?
C18B C19B C20B 117.7(5) . . ?
C18B C19B H19B 121.2 . . ?
C20B C19B H19B 121.2 . . ?
C17B C18B C19B 122.4(5) . . ?
C17B C18B Cl4B 119.3(5) . . ?
C19B C18B Cl4B 118.3(5) . . ?
C18B C17B C16B 119.4(5) . . ?
C18B C17B H17B 120.3 . . ?
C16B C17B H17B 120.3 . . ?
C15B C16B C17B 120.1(5) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
N2B C8B C9B 110.8(4) . . ?
N2B C8B H8B2 109.5 . . ?
C9B C8B H8B2 109.5 . . ?
N2B C8B H8B1 109.5 . . ?
C9B C8B H8B1 109.5 . . ?
H8B2 C8B H8B1 108.1 . . ?
C14B C9B C10B 117.9(5) . . ?
C14B C9B C8B 120.0(5) . . ?
C10B C9B C8B 122.0(5) . . ?
C11B C10B C9B 121.4(6) . . ?
C11B C10B H10B 119.3 . . ?
C9B C10B H10B 119.3 . . ?
C10B C11B C12B 119.6(6) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
C13B C12B C11B 120.8(6) . . ?
C13B C12B Cl3B 118.7(5) . . ?
C11B C12B Cl3B 120.5(5) . . ?
C12B C13B C14B 119.0(6) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B H13B 120.5 . . ?
C9B C14B C13B 121.2(5) . . ?
C9B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C6B C7B C2B 117.1(6) . . ?
C6B C7B H7B 121.5 . . ?
C2B C7B H7B 121.5 . . ?
C7B C6B C5B 120.3(6) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C4B C5B C6B 123.2(6) . . ?
C4B C5B H5B 118.4 . . ?
C6B C5B H5B 118.4 . . ?
C5B C4B C3B 115.9(6) . . ?
C5B C4B H4B 122.1 . . ?
C3B C4B H4B 122.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 Co1 2.2584(15) . ?
Co1 N1A 2.037(4) . ?
Co1 N1B 2.052(4) . ?
Co1 Cl1 2.2331(15) . ?
C5A C4A 1.381(8) . ?
C5A C6A 1.383(9) . ?
C5A H5A 0.9300 . ?
C19A C20A 1.379(7) . ?
C19A C18A 1.382(7) . ?
C19A H19A 0.9300 . ?
C11A C12A 1.372(8) . ?
C11A C10A 1.379(8) . ?
C11A H11 0.9300 . ?
Cl3A C12A 1.738(6) . ?
N1A C1A 1.331(6) . ?
N1A C3A 1.390(6) . ?
C3A C2A 1.379(7) . ?
C3A C4A 1.396(7) . ?
C4A H4A 0.9300 . ?
C6A C7A 1.370(9) . ?
C6A H6A 0.9300 . ?
C7A C2A 1.392(7) . ?
C7A H7A 0.9300 . ?
C2A N2A 1.390(7) . ?
N2A C1A 1.362(6) . ?
N2A C8A 1.462(6) . ?
C1A C15A 1.467(7) . ?
C15A C16A 1.379(7) . ?
C15A C20A 1.380(7) . ?
C20A H20A 0.9300 . ?
C18A C17A 1.357(8) . ?
C18A Cl4A 1.740(5) . ?
C17A C16A 1.390(7) . ?
C17A H17A 0.9300 . ?
C16A H16A 0.9300 . ?
C8A C9A 1.518(7) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.377(7) . ?
C9A C14A 1.382(7) . ?
C10A H10 0.9300 . ?
C12A C13A 1.354(7) . ?
C13A C14A 1.364(7) . ?
C13A H13 0.9300 . ?
C14A H14 0.9300 . ?
N1B C1B 1.325(6) . ?
N1B C3B 1.402(6) . ?
C3B C2B 1.382(7) . ?
C3B C4B 1.397(7) . ?
C2B N2B 1.377(6) . ?
C2B C7B 1.388(7) . ?
N2B C1B 1.374(6) . ?
N2B C8B 1.469(6) . ?
C1B C15B 1.472(6) . ?
C15B C16B 1.374(7) . ?
C15B C20B 1.392(7) . ?
C20B C19B 1.381(7) . ?
C20B H20B 0.9300 . ?
C19B C18B 1.373(7) . ?
C19B H19B 0.9300 . ?
C18B C17B 1.352(8) . ?
C18B Cl4B 1.743(5) . ?
C17B C16B 1.394(8) . ?
C17B H17B 0.9300 . ?
C16B H16B 0.9300 . ?
C8B C9B 1.507(7) . ?
C8B H8B2 0.9700 . ?
C8B H8B1 0.9700 . ?
C9B C14B 1.380(7) . ?
C9B C10B 1.380(7) . ?
C10B C11B 1.367(8) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.370(8) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.365(8) . ?
C12B Cl3B 1.734(6) . ?
C13B C14B 1.387(7) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C7B C6B 1.379(8) . ?
C7B H7B 0.9300 . ?
C6B C5B 1.392(9) . ?
C6B H6B 0.9300 . ?
C5B C4B 1.387(8) . ?
C5B H5B 0.9300 . ?
C4B H4B 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A C3A C2A 0.4(5) . . . . ?
Co1 N1A C3A C2A 176.1(3) . . . . ?
C1A N1A C3A C4A -179.9(5) . . . . ?
Co1 N1A C3A C4A -4.1(8) . . . . ?
C6A C5A C4A C3A 0.2(9) . . . . ?
C2A C3A C4A C5A -0.8(8) . . . . ?
N1A C3A C4A C5A 179.4(5) . . . . ?
C4A C5A C6A C7A 0.9(11) . . . . ?
C5A C6A C7A C2A -1.3(10) . . . . ?
N1A C3A C2A N2A 0.6(6) . . . . ?
C4A C3A C2A N2A -179.2(5) . . . . ?
N1A C3A C2A C7A -179.8(5) . . . . ?
C4A C3A C2A C7A 0.4(8) . . . . ?
C6A C7A C2A C3A 0.7(9) . . . . ?
C6A C7A C2A N2A -179.8(6) . . . . ?
C3A C2A N2A C1A -1.3(6) . . . . ?
C7A C2A N2A C1A 179.1(6) . . . . ?
C3A C2A N2A C8A -176.7(4) . . . . ?
C7A C2A N2A C8A 3.7(9) . . . . ?
C3A N1A C1A N2A -1.2(6) . . . . ?
Co1 N1A C1A N2A -176.9(3) . . . . ?
C3A N1A C1A C15A 177.1(4) . . . . ?
Co1 N1A C1A C15A 1.4(7) . . . . ?
C2A N2A C1A N1A 1.6(6) . . . . ?
C8A N2A C1A N1A 176.9(4) . . . . ?
C2A N2A C1A C15A -176.7(4) . . . . ?
C8A N2A C1A C15A -1.4(8) . . . . ?
N1A C1A C15A C16A -59.3(7) . . . . ?
N2A C1A C15A C16A 118.8(6) . . . . ?
N1A C1A C15A C20A 118.3(6) . . . . ?
N2A C1A C15A C20A -63.6(7) . . . . ?
C18A C19A C20A C15A 0.3(8) . . . . ?
C16A C15A C20A C19A -0.9(8) . . . . ?
C1A C15A C20A C19A -178.5(5) . . . . ?
C20A C19A C18A C17A 0.9(8) . . . . ?
C20A C19A C18A Cl4A -179.6(4) . . . . ?
C19A C18A C17A C16A -1.5(9) . . . . ?
Cl4A C18A C17A C16A 179.0(4) . . . . ?
C20A C15A C16A C17A 0.3(8) . . . . ?
C1A C15A C16A C17A 177.9(5) . . . . ?
C18A C17A C16A C15A 0.9(9) . . . . ?
C1A N2A C8A C9A -111.5(6) . . . . ?
C2A N2A C8A C9A 63.1(7) . . . . ?
N2A C8A C9A C10A 63.1(8) . . . . ?
N2A C8A C9A C14A -117.0(6) . . . . ?
C14A C9A C10A C11A -0.6(10) . . . . ?
C8A C9A C10A C11A 179.4(6) . . . . ?
C12A C11A C10A C9A -0.3(11) . . . . ?
C10A C11A C12A C13A 1.2(11) . . . . ?
C10A C11A C12A Cl3A -178.0(6) . . . . ?
C11A C12A C13A C14A -1.3(10) . . . . ?
Cl3A C12A C13A C14A 177.9(5) . . . . ?
C12A C13A C14A C9A 0.4(9) . . . . ?
C10A C9A C14A C13A 0.5(9) . . . . ?
C8A C9A C14A C13A -179.4(5) . . . . ?
C1B N1B C3B C2B -2.4(5) . . . . ?
Co1 N1B C3B C2B 157.0(3) . . . . ?
C1B N1B C3B C4B 176.1(5) . . . . ?
Co1 N1B C3B C4B -24.4(7) . . . . ?
C4B C3B C2B N2B -176.4(5) . . . . ?
N1B C3B C2B N2B 2.3(6) . . . . ?
C4B C3B C2B C7B 1.5(8) . . . . ?
N1B C3B C2B C7B -179.7(5) . . . . ?
C3B C2B N2B C1B -1.3(5) . . . . ?
C7B C2B N2B C1B -179.0(5) . . . . ?
C3B C2B N2B C8B -169.1(4) . . . . ?
C7B C2B N2B C8B 13.3(9) . . . . ?
C3B N1B C1B N2B 1.6(5) . . . . ?
Co1 N1B C1B N2B -157.4(3) . . . . ?
C3B N1B C1B C15B -173.4(5) . . . . ?
Co1 N1B C1B C15B 27.7(7) . . . . ?
C2B N2B C1B N1B -0.2(6) . . . . ?
C8B N2B C1B N1B 167.1(4) . . . . ?
C2B N2B C1B C15B 175.2(4) . . . . ?
C8B N2B C1B C15B -17.4(7) . . . . ?
N1B C1B C15B C16B -74.0(7) . . . . ?
N2B C1B C15B C16B 111.5(6) . . . . ?
N1B C1B C15B C20B 110.1(6) . . . . ?
N2B C1B C15B C20B -64.4(6) . . . . ?
C16B C15B C20B C19B 0.3(8) . . . . ?
C1B C15B C20B C19B 176.4(5) . . . . ?
C15B C20B C19B C18B -2.4(8) . . . . ?
C20B C19B C18B C17B 3.3(9) . . . . ?
C20B C19B C18B Cl4B -177.2(4) . . . . ?
C19B C18B C17B C16B -2.1(10) . . . . ?
Cl4B C18B C17B C16B 178.4(5) . . . . ?
C20B C15B C16B C17B 1.0(8) . . . . ?
C1B C15B C16B C17B -174.8(5) . . . . ?
C18B C17B C16B C15B -0.2(9) . . . . ?
C1B N2B C8B C9B -100.6(6) . . . . ?
C2B N2B C8B C9B 64.7(6) . . . . ?
N2B C8B C9B C14B -121.3(5) . . . . ?
N2B C8B C9B C10B 58.1(7) . . . . ?
C14B C9B C10B C11B -0.1(9) . . . . ?
C8B C9B C10B C11B -179.6(6) . . . . ?
C9B C10B C11B C12B 0.9(10) . . . . ?
C10B C11B C12B C13B -1.1(10) . . . . ?
C10B C11B C12B Cl3B 178.1(5) . . . . ?
C11B C12B C13B C14B 0.4(9) . . . . ?
Cl3B C12B C13B C14B -178.8(4) . . . . ?
C10B C9B C14B C13B -0.6(8) . . . . ?
C8B C9B C14B C13B 178.9(5) . . . . ?
C12B C13B C14B C9B 0.5(9) . . . . ?
N2B C2B C7B C6B 176.5(6) . . . . ?
C3B C2B C7B C6B -0.9(8) . . . . ?
C2B C7B C6B C5B 0.2(9) . . . . ?
C7B C6B C5B C4B -0.1(11) . . . . ?
C6B C5B C4B C3B 0.7(10) . . . . ?
C2B C3B C4B C5B -1.4(8) . . . . ?
N1B C3B C4B C5B -179.8(5) . . . . ?
