# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co_benzene
_database_code_depnum_ccdc_archive 'CCDC 1822401'
loop_
_audit_author_name
_audit_author_address
'Ana Valdo' 'University Federal of Goi?s'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cl2 Co N4'
_chemical_formula_weight         698.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1122(2)
_cell_length_b                   11.0132(2)
_cell_length_c                   16.9563(4)
_cell_angle_alpha                81.2620(10)
_cell_angle_beta                 79.356(2)
_cell_angle_gamma                65.0490(10)
_cell_volume                     1676.87(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3831
_cell_measurement_theta_min      5.25
_cell_measurement_theta_max      65.28

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.747
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16541
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.988
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_full        66.590
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5777
_reflns_number_gt                4344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.3304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5777
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.044



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1822400'
loop_
_audit_author_name
_audit_author_address
'Ana Valdo'
;University Federal of Goias
Brazil
;
_audit_update_record             
;
2022-06-12 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 Cl2 Co N4 S4'
_chemical_formula_weight         722.62

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'

_cell_length_a                   15.6162(10)
_cell_length_b                   11.2424(7)
_cell_length_c                   19.1016(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.182(2)
_cell_angle_gamma                90
_cell_volume                     3105.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2988
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      24.95

_exptl_crystal_description       'rhomboheral prism'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9017
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2859
_reflns_number_gt                2383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²+5.4176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2859
_refine_ls_number_parameters     267
_refine_ls_number_restraints     427
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.000000 -0.15678(6) 0.250000 0.0469(3) Uani 1 2 d S TU P . .
N2 N 0.7932(2) 0.1017(3) 0.21428(19) 0.0541(8) Uani 1 1 d . U . . .
Cl1 Cl 1.00005(8) -0.27151(14) 0.34694(8) 0.0901(5) Uani 1 1 d . U . . .
N1 N 0.8855(2) -0.0522(3) 0.22123(16) 0.0439(7) Uani 1 1 d . U . . .
C1 C 0.8749(3) 0.0475(3) 0.2533(2) 0.0489(8) Uani 1 1 d . U . . .
C13 C 0.9407(3) 0.0930(4) 0.3250(2) 0.0636(11) Uani 1 1 d D U . . .
C2 C 0.8040(2) -0.0650(3) 0.15686(19) 0.0458(8) Uani 1 1 d . U . . .
C7 C 0.7755(3) -0.1566(4) 0.1044(2) 0.0571(10) Uani 1 1 d . U . . .
H7 H 0.813700 -0.221250 0.106813 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6881(3) -0.1484(5) 0.0483(3) 0.0727(14) Uani 1 1 d . U . . .
H6 H 0.666568 -0.209109 0.012828 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6323(3) -0.0503(5) 0.0444(3) 0.0811(15) Uani 1 1 d . U . . .
H5 H 0.574105 -0.047072 0.005781 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6596(3) 0.0423(5) 0.0953(3) 0.0698(13) Uani 1 1 d . U . . .
H4 H 0.622003 0.108072 0.091703 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7464(3) 0.0315(4) 0.1523(2) 0.0510(9) Uani 1 1 d . U . . .
C8 C 0.7585(3) 0.2155(4) 0.2328(3) 0.0674(11) Uani 1 1 d . U . . .
H8A H 0.691870 0.210903 0.217169 0.081 Uiso 1 1 calc R U . . .
H8B H 0.784630 0.226897 0.287202 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7818(4) 0.3180(4) 0.1965(3) 0.0786(13) Uani 1 1 d D U . . .
S2A S 1.0147(4) 0.1937(6) 0.3413(3) 0.139(2) Uani 0.5 1 d D U P A 1
C16A C 1.0630(11) 0.1922(18) 0.4277(8) 0.114(5) Uani 0.5 1 d D U P A 1
H16A H 1.123768 0.215333 0.454878 0.137 Uiso 0.5 1 calc R U P A 1
C14A C 0.9242(9) 0.0789(13) 0.4040(5) 0.102(4) Uani 0.5 1 d D U P A 1
H14A H 0.878038 0.036524 0.412734 0.122 Uiso 0.5 1 calc R U P A 1
S2B S 0.9826(7) 0.0183(8) 0.3915(5) 0.237(5) Uani 0.5 1 d D U P A 2
C16B C 1.0552(11) 0.0962(18) 0.4424(9) 0.146(5) Uani 0.5 1 d D U P A 2
H16B H 1.103534 0.074838 0.486842 0.175 Uiso 0.5 1 calc R U P A 2
C14B C 0.9632(10) 0.2153(12) 0.3315(10) 0.109(5) Uani 0.5 1 d D U P A 2
H14B H 0.939686 0.277718 0.297761 0.130 Uiso 0.5 1 calc R U P A 2
C15B C 1.0353(11) 0.2134(19) 0.4084(9) 0.130(5) Uani 0.5 1 d D U P A 2
H15B H 1.065419 0.281656 0.432960 0.156 Uiso 0.5 1 calc R U P A 2
C15A C 1.0009(12) 0.1505(15) 0.4588(7) 0.140(5) Uani 0.5 1 d D U P A 1
H15A H 1.006592 0.165576 0.508293 0.167 Uiso 0.5 1 calc R U P A 1
S1A S 0.7391(6) 0.3425(7) 0.1110(4) 0.140(3) Uani 0.5 1 d D U P B 1
S1B S 0.8546(7) 0.4165(8) 0.2200(5) 0.176(3) Uani 0.5 1 d D U P B 2
C10B C 0.7401(11) 0.3200(17) 0.1092(8) 0.092(4) Uani 0.5 1 d D U P B 2
H10B H 0.698102 0.264006 0.079623 0.110 Uiso 0.5 1 calc R U P B 2
C12A C 0.7857(17) 0.4674(16) 0.1143(12) 0.144(7) Uani 0.5 1 d D U P B 1
H12A H 0.771658 0.520733 0.074281 0.172 Uiso 0.5 1 calc R U P B 1
C11A C 0.8527(15) 0.4857(18) 0.1882(12) 0.127(5) Uani 0.5 1 d D U P B 1
H11A H 0.893851 0.549325 0.199695 0.153 Uiso 0.5 1 calc R U P B 1
C10A C 0.8533(14) 0.3887(18) 0.2516(11) 0.120(6) Uani 0.5 1 d D U P B 1
H10A H 0.886686 0.381421 0.303328 0.144 Uiso 0.5 1 calc R U P B 1
C11B C 0.7745(15) 0.4201(16) 0.0785(13) 0.153(7) Uani 0.5 1 d D U P B 2
H11B H 0.760400 0.437649 0.027737 0.184 Uiso 0.5 1 calc R U P B 2
C12B C 0.8335(14) 0.4849(18) 0.1418(10) 0.121(5) Uani 0.5 1 d D U P B 2
H12B H 0.857575 0.559362 0.138374 0.145 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.034(3) 2_755 ?
Co1 N1 2.034(3) . ?
Co1 Cl1 2.2565(13) . ?
Co1 Cl1 2.2565(13) 2_755 ?
N2 C1 1.355(5) . ?
N2 C3 1.380(5) . ?
N2 C8 1.483(5) . ?
N1 C1 1.318(5) . ?
N1 C2 1.404(4) . ?
C1 C13 1.460(6) . ?
C13 C14B 1.412(14) . ?
C13 S2B 1.456(8) . ?
C13 S2A 1.562(7) . ?
C13 C14A 1.632(10) . ?
C2 C7 1.388(5) . ?
C2 C3 1.391(5) . ?
C7 C6 1.383(6) . ?
C7 H7 0.9300 . ?
C6 C5 1.391(7) . ?
C6 H6 0.9300 . ?
C5 C4 1.378(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.387(6) . ?
C4 H4 0.9300 . ?
C8 C9 1.460(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10A 1.450(16) . ?
C9 S1B 1.528(9) . ?
C9 S1A 1.538(9) . ?
C9 C10B 1.545(15) . ?
S2A C16A 1.533(14) . ?
C16A C15A 1.398(17) . ?
C16A H16A 0.9300 . ?
C14A C15A 1.494(14) . ?
C14A H14A 0.9300 . ?
S2B C16B 1.471(14) . ?
C16B C15B 1.450(18) . ?
C16B H16B 0.9300 . ?
C14B C15B 1.475(15) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C15A H15A 0.9300 . ?
S1A C12A 1.572(16) . ?
S1B C12B 1.600(10) . ?
C10B C11B 1.462(17) . ?
C10B H10B 0.9300 . ?
C12A C11A 1.420(17) . ?
C12A H12A 0.9300 . ?
C11A C10A 1.628(16) . ?
C11A H11A 0.9300 . ?
C10A H10A 0.9300 . ?
C11B C12B 1.415(17) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?

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
N1 Co1 N1 109.36(17) 2_755 . ?
N1 Co1 Cl1 112.38(9) 2_755 . ?
N1 Co1 Cl1 106.27(9) . . ?
N1 Co1 Cl1 106.27(9) 2_755 2_755 ?
N1 Co1 Cl1 112.38(9) . 2_755 ?
Cl1 Co1 Cl1 110.28(10) . 2_755 ?
C1 N2 C3 107.3(3) . . ?
C1 N2 C8 127.5(3) . . ?
C3 N2 C8 125.2(3) . . ?
C1 N1 C2 105.2(3) . . ?
C1 N1 Co1 128.2(2) . . ?
C2 N1 Co1 126.2(2) . . ?
N1 C1 N2 112.6(3) . . ?
N1 C1 C13 124.5(4) . . ?
N2 C1 C13 122.8(4) . . ?
C14B C13 S2B 118.0(8) . . ?
C14B C13 C1 119.2(7) . . ?
S2B C13 C1 122.8(5) . . ?
C1 C13 S2A 130.3(4) . . ?
C1 C13 C14A 122.1(5) . . ?
S2A C13 C14A 104.4(5) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 N1 130.3(3) . . ?
C3 C2 N1 109.0(3) . . ?
C6 C7 C2 117.6(4) . . ?
C6 C7 H7 121.2 . . ?
C2 C7 H7 121.2 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
N2 C3 C4 131.8(4) . . ?
N2 C3 C2 105.8(3) . . ?
C4 C3 C2 122.3(4) . . ?
C9 C8 N2 112.8(4) . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N2 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10A C9 C8 110.4(9) . . ?
C8 C9 S1B 136.3(6) . . ?
C10A C9 S1A 125.4(9) . . ?
C8 C9 S1A 124.1(5) . . ?
C8 C9 C10B 116.5(9) . . ?
S1B C9 C10B 105.7(9) . . ?
C16A S2A C13 103.5(8) . . ?
C15A C16A S2A 108.8(11) . . ?
C15A C16A H16A 125.6 . . ?
S2A C16A H16A 125.6 . . ?
C15A C14A C13 103.4(8) . . ?
C15A C14A H14A 128.3 . . ?
C13 C14A H14A 128.3 . . ?
C13 S2B C16B 102.3(9) . . ?
C15B C16B S2B 105.3(12) . . ?
C15B C16B H16B 127.4 . . ?
S2B C16B H16B 127.4 . . ?
C13 C14B C15B 98.3(13) . . ?
C13 C14B H14B 130.8 . . ?
C15B C14B H14B 130.8 . . ?
C16B C15B C14B 114.4(14) . . ?
C16B C15B H15B 122.8 . . ?
C14B C15B H15B 122.8 . . ?
C16A C15A C14A 112.6(11) . . ?
C16A C15A H15A 123.7 . . ?
C14A C15A H15A 123.7 . . ?
C9 S1A C12A 96.3(9) . . ?
C9 S1B C12B 101.9(9) . . ?
C11B C10B C9 112.1(15) . . ?
C11B C10B H10B 124.0 . . ?
C9 C10B H10B 124.0 . . ?
C11A C12A S1A 109.0(14) . . ?
C11A C12A H12A 125.5 . . ?
S1A C12A H12A 125.5 . . ?
C12A C11A C10A 116.0(15) . . ?
C12A C11A H11A 122.0 . . ?
C10A C11A H11A 122.0 . . ?
C9 C10A C11A 92.3(12) . . ?
C9 C10A H10A 133.8 . . ?
C11A C10A H10A 133.8 . . ?
C12B C11B C10B 105.8(17) . . ?
C12B C11B H11B 127.1 . . ?
C10B C11B H11B 127.1 . . ?
C11B C12B S1B 112.9(14) . . ?
C11B C12B H12B 123.6 . . ?
S1B C12B H12B 123.6 . . ?

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
C2 N1 C1 N2 -0.9(4) . . . . ?
Co1 N1 C1 N2 172.6(3) . . . . ?
C2 N1 C1 C13 176.2(4) . . . . ?
Co1 N1 C1 C13 -10.3(6) . . . . ?
C3 N2 C1 N1 0.7(5) . . . . ?
C8 N2 C1 N1 -179.1(4) . . . . ?
C3 N2 C1 C13 -176.4(4) . . . . ?
C8 N2 C1 C13 3.8(7) . . . . ?
N1 C1 C13 C14B 136.5(8) . . . . ?
N2 C1 C13 C14B -46.7(9) . . . . ?
N1 C1 C13 S2B -45.5(9) . . . . ?
N2 C1 C13 S2B 131.3(8) . . . . ?
N1 C1 C13 S2A 101.8(6) . . . . ?
N2 C1 C13 S2A -81.4(7) . . . . ?
N1 C1 C13 C14A -101.5(8) . . . . ?
N2 C1 C13 C14A 75.3(9) . . . . ?
C1 N1 C2 C7 -176.2(4) . . . . ?
Co1 N1 C2 C7 10.1(6) . . . . ?
C1 N1 C2 C3 0.8(4) . . . . ?
Co1 N1 C2 C3 -172.9(3) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
N1 C2 C7 C6 176.3(4) . . . . ?
C2 C7 C6 C5 1.2(8) . . . . ?
C7 C6 C5 C4 -0.5(9) . . . . ?
C6 C5 C4 C3 -1.0(9) . . . . ?
C1 N2 C3 C4 177.7(5) . . . . ?
C8 N2 C3 C4 -2.5(8) . . . . ?
C1 N2 C3 C2 -0.2(4) . . . . ?
C8 N2 C3 C2 179.6(4) . . . . ?
C5 C4 C3 N2 -175.7(5) . . . . ?
C5 C4 C3 C2 1.9(7) . . . . ?
C7 C2 C3 N2 176.9(4) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
N1 C2 C3 C4 -178.5(4) . . . . ?
C1 N2 C8 C9 92.3(6) . . . . ?
C3 N2 C8 C9 -87.4(5) . . . . ?
N2 C8 C9 C10A -107.6(11) . . . . ?
N2 C8 C9 S1B -100.6(9) . . . . ?
N2 C8 C9 S1A 69.6(7) . . . . ?
N2 C8 C9 C10B 62.9(8) . . . . ?
C1 C13 S2A C16A -177.4(9) . . . . ?
C14A C13 S2A C16A 22.8(11) . . . . ?
C13 S2A C16A C15A -27.8(16) . . . . ?
C1 C13 C14A C15A -173.1(8) . . . . ?
S2A C13 C14A C15A -11.2(9) . . . . ?
C14B C13 S2B C16B -12.7(14) . . . . ?
C1 C13 S2B C16B 169.3(9) . . . . ?
C13 S2B C16B C15B 12.2(16) . . . . ?
S2B C13 C14B C15B 6.8(11) . . . . ?
C1 C13 C14B C15B -175.1(8) . . . . ?
S2B C16B C15B C14B -9.7(19) . . . . ?
C13 C14B C15B C16B 2.2(15) . . . . ?
S2A C16A C15A C14A 21.8(18) . . . . ?
C13 C14A C15A C16A -6.1(14) . . . . ?
C10A C9 S1A C12A -8.8(17) . . . . ?
C8 C9 S1A C12A 174.4(11) . . . . ?
C8 C9 S1B C12B 175.6(9) . . . . ?
C10B C9 S1B C12B 10.9(11) . . . . ?
C8 C9 C10B C11B -174.6(9) . . . . ?
S1B C9 C10B C11B -6.4(11) . . . . ?
C9 S1A C12A C11A 9.5(17) . . . . ?
S1A C12A C11A C10A -9(2) . . . . ?
C8 C9 C10A C11A -178.9(8) . . . . ?
S1A C9 C10A C11A 4.0(14) . . . . ?
C12A C11A C10A C9 3.6(15) . . . . ?
C9 C10B C11B C12B -2.1(14) . . . . ?
C10B C11B C12B S1B 9.7(16) . . . . ?
C9 S1B C12B C11B -13.4(15) . . . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.090



# start Validation Reply Form
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C13 Check 
RESPONSE: This alert message appears due to the fact that C13 
is close to sidesordered sites of thiophene ring. The disorder
was refined and led to two sites of 50% occupancy factors for each thiophene
ring with S2A or S2B, causing the high MainMol Ueq for all atoms
in the ring, therefore low MainMol Ueq for C13.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co_o_OMe
_database_code_depnum_ccdc_archive 'CCDC 1822402'
loop_
_audit_author_name
_audit_author_address
'Ana Valdo' 'University Federal of Goi?s'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 Cl2 Co N4 O4'
_chemical_formula_weight         818.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'

_cell_length_a                   46.6731(11)
_cell_length_b                   11.7655(3)
_cell_length_c                   14.8882(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.070(2)
_cell_angle_gamma                90
_cell_volume                     8049.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1611
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      44.40

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.946
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26243
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         66.409
_diffrn_reflns_theta_full        66.409
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6970
_reflns_number_gt                3179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1675P)²+3.6494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00070(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6970
_refine_ls_number_parameters     497
_refine_ls_number_restraints     511
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.3177
_refine_ls_wR_factor_gt          0.2557
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.110



# start Validation Reply Form
_vrf_PLAT412_Co_o_OMe            
;
PROBLEM: Short Intra XH3 .. XHn   H13B     ..H15I      ..       1.47 Ang.  
RESPONSE:This message appears due to hydrogen from methyl of methoxyl group, it doesn't change the error with another positions of disorder hydrogen (2 positions for hydrogen of methyl group) due to high motion of this group and a possible disorder not refined, this error message appears.  
;
_vrf_PLAT220_Co_o_OMe            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: This error message appears because of methoxyl group, it wasn't found any disorder sites near by the oxygen and carbon atoms for this group. So a possible disorder was not refined, leading to this error message.
;
_vrf_PLAT341_Co_o_OMe            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01555 Ang.  
RESPONSE: This error is due to low quality of crystal, which exhibited few reflection at high angle, leading to a large amount of unobserved reflections.
;
_vrf_PLAT413_Co_o_OMe            
;
PROBLEM: Short Inter XH3 .. XHn    H8B2     ..H15H      .       1.98 Ang.  
RESPONSE: This message appears due to hydrogen from methyl of methoxyl group, it doesn't change the error with another positions of disorder hydrogen (2 positions for hydrogen of methyl group) due to high motion of this group and a possible disorder not refined, this error message appears. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co_p-Cl_benzene
_database_code_depnum_ccdc_archive 'CCDC 1822403'
loop_
_audit_author_name
_audit_author_address
'Ana Valdo' 'University Federal of Goi?s'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Cl6 Co1 N4'
_chemical_formula_weight         836.29

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'

_cell_length_a                   18.8282(8)
_cell_length_b                   9.5569(4)
_cell_length_c                   42.2102(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7595.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2130
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      55.92

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   0.407
_exptl_transmission_factor_max   0.680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.704
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30651
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_full        66.607
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6579
_reflns_number_gt                3692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+0.6536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6579
_refine_ls_number_parameters     460
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064



