#------------------------------------------------------------------------------
#$Date: 2022-07-23 02:58:36 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710694.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_7710694
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 H32 Cl2 Co N4'
_chemical_formula_weight         698.53
_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_method           SHELXL-2014/7
_audit_update_record
;
2018-02-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                81.2620(10)
_cell_angle_beta                 79.356(2)
_cell_angle_gamma                65.0490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1122(2)
_cell_length_b                   11.0132(2)
_cell_length_c                   16.9563(4)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.28
_cell_measurement_theta_min      5.25
_cell_volume                     1676.87(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16541
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.988
_exptl_absorpt_coefficient_mu    5.747
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.786
_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    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0420
_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)+(0.0537P)²+0.3304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4344
_reflns_number_total             5777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01440h2.cif
_cod_data_source_block           Co_benzene
_cod_database_code               7710694
_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'
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
Cl1 Cl 0.76712(8) 0.11449(9) 0.27095(5) 0.0662(2) Uani 1 1 d . . . . .
Co1 Co 0.54094(5) 0.28113(5) 0.26380(3) 0.04428(15) Uani 1 1 d . . . . .
Cl2 Cl 0.54020(10) 0.48550(8) 0.26816(5) 0.0629(2) Uani 1 1 d . . . . .
N1A N 0.4332(2) 0.2169(2) 0.36381(13) 0.0418(5) Uani 1 1 d . . . . .
N2A N 0.3116(2) 0.1195(2) 0.45473(13) 0.0438(5) Uani 1 1 d . . . . .
C9A C 0.0619(3) 0.1687(3) 0.52286(16) 0.0462(7) Uani 1 1 d . . . . .
N1B N 0.4733(3) 0.3106(2) 0.15284(13) 0.0447(6) Uani 1 1 d . . . . .
N2B N 0.3547(3) 0.3606(2) 0.04617(13) 0.0492(6) Uani 1 1 d . . . . .
C1A C 0.3550(3) 0.1425(3) 0.37500(15) 0.0403(6) Uani 1 1 d . . . . .
C2A C 0.3638(3) 0.1835(3) 0.49754(16) 0.0447(7) Uani 1 1 d . . . . .
C7A C 0.3489(4) 0.1928(3) 0.57975(18) 0.0579(8) Uani 1 1 d . . . . .
H7A H 0.2965 0.1526 0.6169 0.069 Uiso 1 1 calc R U . . .
C6A C 0.4153(4) 0.2645(3) 0.6030(2) 0.0665(9) Uani 1 1 d . . . . .
H6A H 0.4080 0.2735 0.6575 0.080 Uiso 1 1 calc R U . . .
C5A C 0.4937(4) 0.3241(3) 0.5471(2) 0.0657(9) Uani 1 1 d . . . . .
H5A H 0.5367 0.3725 0.5653 0.079 Uiso 1 1 calc R U . . .
C4A C 0.5097(4) 0.3140(3) 0.46530(19) 0.0557(8) Uani 1 1 d . . . . .
H4A H 0.5638 0.3530 0.4284 0.067 Uiso 1 1 calc R U . . .
C3A C 0.4410(3) 0.2426(3) 0.44068(17) 0.0455(7) Uani 1 1 d . . . . .
C8A C 0.2087(3) 0.0597(3) 0.49334(17) 0.0497(7) Uani 1 1 d . . . . .
H8A2 H 0.2489 -0.0027 0.5384 0.060 Uiso 1 1 calc R U . . .
H8A1 H 0.1948 0.0103 0.4552 0.060 Uiso 1 1 calc R U . . .
C10A C 0.0112(4) 0.2960(3) 0.48329(18) 0.0610(9) Uani 1 1 d . . . . .
H10A H 0.0657 0.3144 0.4362 0.073 Uiso 1 1 calc R U . . .
C11A C -0.1194(4) 0.3959(3) 0.51291(19) 0.0638(9) Uani 1 1 d . . . . .
H11A H -0.1529 0.4807 0.4853 0.077 Uiso 1 1 calc R U . . .
C12A C -0.1997(4) 0.3708(3) 0.5827(2) 0.0621(9) Uani 1 1 d . . . . .
H12A H -0.2867 0.4385 0.6033 0.075 Uiso 1 1 calc R U . . .
C13A C -0.1505(4) 0.2448(4) 0.6217(2) 0.0727(10) Uani 1 1 d . . . . .
H13A H -0.2053 0.2269 0.6688 0.087 Uiso 1 1 calc R U . . .
C14A C -0.0207(4) 0.1440(3) 0.59219(19) 0.0605(9) Uani 1 1 d . . . . .
H14A H 0.0110 0.0588 0.6194 0.073 Uiso 1 1 calc R U . . .
C15A C 0.3293(3) 0.0825(3) 0.31054(15) 0.0405(6) Uani 1 1 d . . . . .
C20A C 0.1917(3) 0.0881(3) 0.30520(16) 0.0469(7) Uani 1 1 d . . . . .
H20A H 0.1118 0.1338 0.3422 0.056 Uiso 1 1 calc R U . . .
C19A C 0.1716(4) 0.0269(3) 0.24572(18) 0.0530(8) Uani 1 1 d . . . . .
H19A H 0.0786 0.0321 0.2423 0.064 Uiso 1 1 calc R U . . .
C18A C 0.2903(4) -0.0417(3) 0.19156(18) 0.0567(8) Uani 1 1 d . . . . .
H18A H 0.2777 -0.0848 0.1522 0.068 Uiso 1 1 calc R U . . .
C17A C 0.4265(4) -0.0470(3) 0.19530(18) 0.0551(8) Uani 1 1 d . . . . .
H17A H 0.5057 -0.0928 0.1580 0.066 Uiso 1 1 calc R U . . .
C16A C 0.4476(3) 0.0154(3) 0.25402(17) 0.0493(7) Uani 1 1 d . . . . .
H16A H 0.5403 0.0125 0.2557 0.059 Uiso 1 1 calc R U . . .
C1B C 0.3433(3) 0.3488(3) 0.12858(16) 0.0441(7) Uani 1 1 d . . . . .
C8B C 0.2401(4) 0.4004(3) -0.00483(18) 0.0565(8) Uani 1 1 d . . . . .
H8B2 H 0.2558 0.4621 -0.0491 0.068 Uiso 1 1 calc R U . . .
H8B1 H 0.1456 0.4481 0.0262 0.068 Uiso 1 1 calc R U . . .
C9B C 0.2350(3) 0.2830(3) -0.03896(16) 0.0479(7) Uani 1 1 d . . . . .
C14B C 0.1725(4) 0.3064(3) -0.10864(19) 0.0630(9) Uani 1 1 d . . . . .
H14B H 0.1393 0.3922 -0.1350 0.076 Uiso 1 1 calc R U . . .
C13B C 0.1586(4) 0.2043(4) -0.1396(2) 0.0678(9) Uani 1 1 d . . . . .
H13B H 0.1166 0.2217 -0.1867 0.081 Uiso 1 1 calc R U . . .
C12B C 0.2060(4) 0.0776(4) -0.1016(2) 0.0664(9) Uani 1 1 d . . . . .
H12B H 0.1947 0.0092 -0.1218 0.080 Uiso 1 1 calc R U . . .
C11B C 0.2704(4) 0.0530(3) -0.0334(2) 0.0666(10) Uani 1 1 d . . . . .
H11B H 0.3042 -0.0332 -0.0077 0.080 Uiso 1 1 calc R U . . .
C10B C 0.2861(4) 0.1542(3) -0.00214(18) 0.0576(8) Uani 1 1 d . . . . .
H10B H 0.3313 0.1353 0.0439 0.069 Uiso 1 1 calc R U . . .
C2B C 0.5006(4) 0.3319(3) 0.01659(17) 0.0507(8) Uani 1 1 d . . . . .
C3B C 0.5739(3) 0.3013(3) 0.08289(17) 0.0470(7) Uani 1 1 d . . . . .
C4B C 0.7244(4) 0.2707(3) 0.07354(19) 0.0573(8) Uani 1 1 d . . . . .
H4B H 0.7747 0.2507 0.1177 0.069 Uiso 1 1 calc R U . . .
C5B C 0.7953(4) 0.2715(3) -0.0043(2) 0.0682(10) Uani 1 1 d . . . . .
H5B H 0.8959 0.2503 -0.0128 0.082 Uiso 1 1 calc R U . . .
C6B C 0.7195(5) 0.3035(4) -0.0703(2) 0.0748(12) Uani 1 1 d . . . . .
H6B H 0.7709 0.3038 -0.1217 0.090 Uiso 1 1 calc R U . . .
C7B C 0.5714(5) 0.3345(3) -0.06209(19) 0.0648(10) Uani 1 1 d . . . . .
H7B H 0.5212 0.3560 -0.1064 0.078 Uiso 1 1 calc R U . . .
C15B C 0.2020(3) 0.3832(3) 0.18134(16) 0.0442(7) Uani 1 1 d . . . . .
C16B C 0.1717(3) 0.4653(3) 0.24334(17) 0.0521(7) Uani 1 1 d . . . . .
H16B H 0.2410 0.4956 0.2511 0.063 Uiso 1 1 calc R U . . .
C17B C 0.0386(4) 0.5015(3) 0.29332(18) 0.0580(8) Uani 1 1 d . . . . .
H17B H 0.0185 0.5566 0.3343 0.070 Uiso 1 1 calc R U . . .
C18B C -0.0638(4) 0.4563(3) 0.2824(2) 0.0626(9) Uani 1 1 d . . . . .
H18B H -0.1532 0.4813 0.3160 0.075 Uiso 1 1 calc R U . . .
C19B C -0.0351(4) 0.3747(3) 0.2224(2) 0.0601(8) Uani 1 1 d . . . . .
H19B H -0.1044 0.3434 0.2160 0.072 Uiso 1 1 calc R U . . .
C20B C 0.0963(3) 0.3387(3) 0.17155(19) 0.0532(8) Uani 1 1 d . . . . .
H20B H 0.1144 0.2844 0.1304 0.064 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'
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
N1A Co1 N1B 121.20(9) . . ?
N1A Co1 Cl1 97.74(7) . . ?
N1B Co1 Cl1 113.16(7) . . ?
N1A Co1 Cl2 114.80(7) . . ?
N1B Co1 Cl2 98.67(7) . . ?
Cl1 Co1 Cl2 111.95(4) . . ?
C1A N1A C3A 105.9(2) . . ?
C1A N1A Co1 133.07(18) . . ?
C3A N1A Co1 120.91(18) . . ?
C1A N2A C2A 107.8(2) . . ?
C1A N2A C8A 129.5(2) . . ?
C2A N2A C8A 122.0(2) . . ?
C14A C9A C10A 118.5(3) . . ?
C14A C9A C8A 120.0(3) . . ?
C10A C9A C8A 121.4(2) . . ?
C1B N1B C3B 106.1(2) . . ?
C1B N1B Co1 133.61(19) . . ?
C3B N1B Co1 120.1(2) . . ?
C1B N2B C2B 107.2(2) . . ?
C1B N2B C8B 129.3(3) . . ?
C2B N2B C8B 123.5(3) . . ?
N1A C1A N2A 111.3(2) . . ?
N1A C1A C15A 124.7(2) . . ?
N2A C1A C15A 123.8(2) . . ?
N2A C2A C3A 106.0(2) . . ?
N2A C2A C7A 130.9(3) . . ?
C3A C2A C7A 123.1(3) . . ?
C6A C7A C2A 116.4(3) . . ?
C6A C7A H7A 121.8 . . ?
C2A C7A H7A 121.8 . . ?
C7A C6A C5A 121.4(3) . . ?
C7A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C4A C5A C6A 122.3(3) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C5A C4A C3A 116.9(3) . . ?
C5A C4A H4A 121.6 . . ?
C3A C4A H4A 121.6 . . ?
C2A C3A C4A 119.9(3) . . ?
C2A C3A N1A 109.1(2) . . ?
C4A C3A N1A 131.0(3) . . ?
N2A C8A C9A 110.0(2) . . ?
N2A C8A H8A2 109.7 . . ?
C9A C8A H8A2 109.7 . . ?
N2A C8A H8A1 109.7 . . ?
C9A C8A H8A1 109.7 . . ?
H8A2 C8A H8A1 108.2 . . ?
C11A C10A C9A 120.7(3) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C12A C11A C10A 120.3(3) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C11A C12A C13A 119.2(3) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
C12A C13A C14A 120.9(3) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C9A C14A C13A 120.4(3) . . ?
C9A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C20A C15A C16A 118.8(3) . . ?
C20A C15A C1A 122.1(2) . . ?
C16A C15A C1A 119.1(3) . . ?
C19A C20A C15A 120.9(3) . . ?
C19A C20A H20A 119.5 . . ?
C15A C20A H20A 119.5 . . ?
C18A C19A C20A 119.5(3) . . ?
C18A C19A H19A 120.2 . . ?
C20A C19A H19A 120.2 . . ?
C17A C18A C19A 120.4(3) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A H18A 119.8 . . ?
C18A C17A C16A 120.7(3) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C16A C15A 119.7(3) . . ?
C17A C16A H16A 120.2 . . ?
C15A C16A H16A 120.2 . . ?
N1B C1B N2B 111.3(3) . . ?
N1B C1B C15B 125.5(2) . . ?
N2B C1B C15B 123.1(3) . . ?
N2B C8B C9B 113.5(2) . . ?
N2B C8B H8B2 108.9 . . ?
C9B C8B H8B2 108.9 . . ?
N2B C8B H8B1 108.9 . . ?
C9B C8B H8B1 108.9 . . ?
H8B2 C8B H8B1 107.7 . . ?
C10B C9B C14B 118.3(3) . . ?
C10B C9B C8B 122.9(3) . . ?
C14B C9B C8B 118.8(3) . . ?
C13B C14B C9B 120.9(3) . . ?
C13B C14B H14B 119.6 . . ?
C9B C14B H14B 119.6 . . ?
C12B C13B C14B 120.5(3) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C13B C12B C11B 119.0(3) . . ?
C13B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C12B C11B C10B 121.1(3) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C9B C10B C11B 120.2(3) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C3B C2B N2B 106.3(2) . . ?
C3B C2B C7B 122.4(3) . . ?
N2B C2B C7B 131.2(3) . . ?
C2B C3B N1B 109.0(3) . . ?
C2B C3B C4B 120.7(3) . . ?
N1B C3B C4B 130.2(3) . . ?
C5B C4B C3B 117.0(3) . . ?
C5B C4B H4B 121.5 . . ?
C3B C4B H4B 121.5 . . ?
C4B C5B C6B 121.4(4) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C7B C6B C5B 122.3(3) . . ?
C7B C6B H6B 118.8 . . ?
C5B C6B H6B 118.8 . . ?
C6B C7B C2B 116.1(3) . . ?
C6B C7B H7B 121.9 . . ?
C2B C7B H7B 121.9 . . ?
C20B C15B C16B 118.6(3) . . ?
C20B C15B C1B 122.8(3) . . ?
C16B C15B C1B 118.6(3) . . ?
C17B C16B C15B 120.2(3) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C18B C17B C16B 120.1(3) . . ?
C18B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C19B C18B C17B 120.4(3) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C18B C19B C20B 120.2(3) . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C19B C20B C15B 120.5(3) . . ?
C19B C20B H20B 119.8 . . ?
C15B C20B H20B 119.8 . . ?
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
Cl1 Co1 2.2600(9) . ?
Co1 N1A 2.041(2) . ?
Co1 N1B 2.053(2) . ?
Co1 Cl2 2.2601(9) . ?
N1A C1A 1.333(3) . ?
N1A C3A 1.398(3) . ?
N2A C1A 1.362(3) . ?
N2A C2A 1.383(3) . ?
N2A C8A 1.463(3) . ?
C9A C14A 1.374(4) . ?
C9A C10A 1.383(4) . ?
C9A C8A 1.516(4) . ?
N1B C1B 1.325(4) . ?
N1B C3B 1.398(3) . ?
N2B C1B 1.372(3) . ?
N2B C2B 1.382(4) . ?
N2B C8B 1.452(4) . ?
C1A C15A 1.472(4) . ?
C2A C3A 1.387(4) . ?
C2A C7A 1.389(4) . ?
C7A C6A 1.367(5) . ?
C7A H7A 0.9300 . ?
C6A C5A 1.390(5) . ?
C6A H6A 0.9300 . ?
C5A C4A 1.382(4) . ?
C5A H5A 0.9300 . ?
C4A C3A 1.394(4) . ?
C4A H4A 0.9300 . ?
C8A H8A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C10A C11A 1.380(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.368(4) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.368(5) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.379(4) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A C20A 1.386(4) . ?
C15A C16A 1.393(4) . ?
C20A C19A 1.382(4) . ?
C20A H20A 0.9300 . ?
C19A C18A 1.376(4) . ?
C19A H19A 0.9300 . ?
C18A C17A 1.367(4) . ?
C18A H18A 0.9300 . ?
C17A C16A 1.385(4) . ?
C17A H17A 0.9300 . ?
C16A H16A 0.9300 . ?
C1B C15B 1.469(4) . ?
C8B C9B 1.518(4) . ?
C8B H8B2 0.9700 . ?
C8B H8B1 0.9700 . ?
C9B C10B 1.379(4) . ?
C9B C14B 1.381(4) . ?
C14B C13B 1.378(4) . ?
C14B H14B 0.9300 . ?
C13B C12B 1.367(5) . ?
C13B H13B 0.9300 . ?
C12B C11B 1.366(5) . ?
C12B H12B 0.9300 . ?
C11B C10B 1.381(4) . ?
C11B H11B 0.9300 . ?
C10B H10B 0.9300 . ?
C2B C3B 1.381(4) . ?
C2B C7B 1.395(4) . ?
C3B C4B 1.397(4) . ?
C4B C5B 1.382(4) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.390(5) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.373(5) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C15B C20B 1.394(4) . ?
C15B C16B 1.397(4) . ?
C16B C17B 1.385(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.374(5) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.370(5) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.379(4) . ?
C19B H19B 0.9300 . ?
C20B H20B 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
C3A N1A C1A N2A 0.3(3) . . . . ?
Co1 N1A C1A N2A 176.20(18) . . . . ?
C3A N1A C1A C15A -174.7(3) . . . . ?
Co1 N1A C1A C15A 1.3(4) . . . . ?
C2A N2A C1A N1A 0.4(3) . . . . ?
C8A N2A C1A N1A 170.6(2) . . . . ?
C2A N2A C1A C15A 175.4(2) . . . . ?
C8A N2A C1A C15A -14.4(4) . . . . ?
C1A N2A C2A C3A -1.0(3) . . . . ?
C8A N2A C2A C3A -172.1(2) . . . . ?
C1A N2A C2A C7A 179.1(3) . . . . ?
C8A N2A C2A C7A 8.0(5) . . . . ?
N2A C2A C7A C6A 179.8(3) . . . . ?
C3A C2A C7A C6A -0.1(5) . . . . ?
C2A C7A C6A C5A -0.1(5) . . . . ?
C7A C6A C5A C4A -0.4(5) . . . . ?
C6A C5A C4A C3A 1.2(5) . . . . ?
N2A C2A C3A C4A -179.1(3) . . . . ?
C7A C2A C3A C4A 0.9(5) . . . . ?
N2A C2A C3A N1A 1.1(3) . . . . ?
C7A C2A C3A N1A -178.9(3) . . . . ?
C5A C4A C3A C2A -1.4(4) . . . . ?
C5A C4A C3A N1A 178.4(3) . . . . ?
C1A N1A C3A C2A -0.9(3) . . . . ?
Co1 N1A C3A C2A -177.42(18) . . . . ?
C1A N1A C3A C4A 179.4(3) . . . . ?
Co1 N1A C3A C4A 2.8(4) . . . . ?
C1A N2A C8A C9A -102.6(3) . . . . ?
C2A N2A C8A C9A 66.4(3) . . . . ?
C14A C9A C8A N2A -146.0(3) . . . . ?
C10A C9A C8A N2A 31.2(4) . . . . ?
C14A C9A C10A C11A 0.1(5) . . . . ?
C8A C9A C10A C11A -177.0(3) . . . . ?
C9A C10A C11A C12A 0.9(6) . . . . ?
C10A C11A C12A C13A -1.3(5) . . . . ?
C11A C12A C13A C14A 0.8(6) . . . . ?
C10A C9A C14A C13A -0.7(5) . . . . ?
C8A C9A C14A C13A 176.5(3) . . . . ?
C12A C13A C14A C9A 0.2(6) . . . . ?
N1A C1A C15A C20A -135.1(3) . . . . ?
N2A C1A C15A C20A 50.6(4) . . . . ?
N1A C1A C15A C16A 46.3(4) . . . . ?
N2A C1A C15A C16A -128.1(3) . . . . ?
C16A C15A C20A C19A 0.9(4) . . . . ?
C1A C15A C20A C19A -177.7(3) . . . . ?
C15A C20A C19A C18A 0.7(4) . . . . ?
C20A C19A C18A C17A -1.5(5) . . . . ?
C19A C18A C17A C16A 0.7(5) . . . . ?
C18A C17A C16A C15A 0.9(5) . . . . ?
C20A C15A C16A C17A -1.7(4) . . . . ?
C1A C15A C16A C17A 177.0(3) . . . . ?
C3B N1B C1B N2B 2.0(3) . . . . ?
Co1 N1B C1B N2B 176.64(18) . . . . ?
C3B N1B C1B C15B -174.3(2) . . . . ?
Co1 N1B C1B C15B 0.3(4) . . . . ?
C2B N2B C1B N1B -1.9(3) . . . . ?
C8B N2B C1B N1B -179.6(2) . . . . ?
C2B N2B C1B C15B 174.5(2) . . . . ?
C8B N2B C1B C15B -3.1(4) . . . . ?
C1B N2B C8B C9B -102.0(3) . . . . ?
C2B N2B C8B C9B 80.7(3) . . . . ?
N2B C8B C9B C10B 25.3(4) . . . . ?
N2B C8B C9B C14B -156.7(3) . . . . ?
C10B C9B C14B C13B 1.4(5) . . . . ?
C8B C9B C14B C13B -176.7(3) . . . . ?
C9B C14B C13B C12B 0.3(6) . . . . ?
C14B C13B C12B C11B -1.4(5) . . . . ?
C13B C12B C11B C10B 0.9(5) . . . . ?
C14B C9B C10B C11B -1.9(5) . . . . ?
C8B C9B C10B C11B 176.1(3) . . . . ?
C12B C11B C10B C9B 0.8(5) . . . . ?
C1B N2B C2B C3B 0.9(3) . . . . ?
C8B N2B C2B C3B 178.8(2) . . . . ?
C1B N2B C2B C7B -176.9(3) . . . . ?
C8B N2B C2B C7B 0.9(5) . . . . ?
N2B C2B C3B N1B 0.3(3) . . . . ?
C7B C2B C3B N1B 178.3(3) . . . . ?
N2B C2B C3B C4B -178.3(2) . . . . ?
C7B C2B C3B C4B -0.2(4) . . . . ?
C1B N1B C3B C2B -1.4(3) . . . . ?
Co1 N1B C3B C2B -176.90(17) . . . . ?
C1B N1B C3B C4B 177.0(3) . . . . ?
Co1 N1B C3B C4B 1.5(4) . . . . ?
C2B C3B C4B C5B -0.6(4) . . . . ?
N1B C3B C4B C5B -178.8(3) . . . . ?
C3B C4B C5B C6B 1.0(5) . . . . ?
C4B C5B C6B C7B -0.7(5) . . . . ?
C5B C6B C7B C2B -0.2(5) . . . . ?
C3B C2B C7B C6B 0.6(4) . . . . ?
N2B C2B C7B C6B 178.1(3) . . . . ?
N1B C1B C15B C20B -136.1(3) . . . . ?
N2B C1B C15B C20B 48.0(4) . . . . ?
N1B C1B C15B C16B 44.7(4) . . . . ?
N2B C1B C15B C16B -131.2(3) . . . . ?
C20B C15B C16B C17B -0.4(4) . . . . ?
C1B C15B C16B C17B 178.9(3) . . . . ?
C15B C16B C17B C18B 0.4(5) . . . . ?
C16B C17B C18B C19B 0.3(5) . . . . ?
C17B C18B C19B C20B -1.0(5) . . . . ?
C18B C19B C20B C15B 1.0(5) . . . . ?
C16B C15B C20B C19B -0.3(4) . . . . ?
C1B C15B C20B C19B -179.6(3) . . . . ?
