#------------------------------------------------------------------------------
#$Date: 2022-10-08 01:37:57 +0300 (Sat, 08 Oct 2022) $
#$Revision: 278494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/56/7245634.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_7245634
loop_
_publ_author_name
'Zazouli, Sofia'
'Kyritsakas, Nathalie'
'Bulach, Veronique'
'Ferlay, Sylvie'
'Jouaiti, Abdelaziz'
_publ_section_title
;
 Design of Coordination Polymers based on combinations of
 1,2-diphenylethane-1,2-diyl diisonicotinate with Cu(II), Zn(II), Cd(II)
 and Co(II)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01001A
_journal_year                    2022
_chemical_formula_moiety         '2(C52 H40 Cl2 Co N4 O8), 7(C H Cl3)'
_chemical_formula_sum            'C111 H87 Cl25 Co2 N8 O16'
_chemical_formula_weight         2792.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3780(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5780(7)
_cell_length_b                   25.6210(8)
_cell_length_c                   20.7280(8)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.3
_cell_volume                     12181.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.080
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         16252
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1744P)²+28.3070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7914
_reflns_number_total             16252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01001a1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245634
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.62444(3) 0.250000 0.0273(2) Uani 1 2 d S T P A 1
Cl1 Cl 1.01434(6) 0.62340(5) 0.13824(7) 0.0385(3) Uani 1 1 d . . . A 1
N1 N 0.93122(17) 0.68450(16) 0.2242(2) 0.0317(10) Uani 1 1 d . . . A 1
C1 C 0.9320(3) 0.7216(3) 0.1810(4) 0.075(3) Uani 1 1 d . . . A 1
H1 H 0.963854 0.722510 0.160197 0.090 Uiso 1 1 calc R U . A 1
C2 C 0.8894(3) 0.7594(3) 0.1636(4) 0.075(3) Uani 1 1 d . . . A 1
H2 H 0.891807 0.784687 0.130751 0.090 Uiso 1 1 calc R U . A 1
C3 C 0.8442(2) 0.7602(2) 0.1939(3) 0.0377(13) Uani 1 1 d . . . A 1
C4 C 0.8441(2) 0.7239(2) 0.2422(3) 0.0454(15) Uani 1 1 d . . . A 1
H4 H 0.814448 0.724182 0.266347 0.055 Uiso 1 1 calc R U . A 1
C5 C 0.8878(2) 0.6867(2) 0.2553(3) 0.0423(14) Uani 1 1 d . . . A 1
H5 H 0.886727 0.661336 0.288447 0.051 Uiso 1 1 calc R U . A 1
C6 C 0.7995(3) 0.8020(2) 0.1775(3) 0.0436(14) Uani 1 1 d . . . A 1
O1 O 0.7971(2) 0.83338(18) 0.1320(3) 0.0648(14) Uani 1 1 d . . . A 1
O2 O 0.76344(16) 0.80135(14) 0.2186(2) 0.0412(9) Uani 1 1 d . . . A 1
C7 C 0.7203(2) 0.8427(2) 0.2155(3) 0.0435(14) Uani 1 1 d . . . A 1
H7 H 0.719303 0.865272 0.175865 0.052 Uiso 1 1 calc R U . A 1
C8 C 0.6607(3) 0.8178(2) 0.2107(3) 0.0449(14) Uani 1 1 d . . . A 1
C9 C 0.6114(3) 0.8458(3) 0.1814(3) 0.0532(17) Uani 1 1 d . . . A 1
H9 H 0.615093 0.879260 0.163018 0.064 Uiso 1 1 calc R U . A 1
C10 C 0.5569(3) 0.8253(3) 0.1787(4) 0.069(2) Uani 1 1 d . . . A 1
H10 H 0.522814 0.845338 0.161751 0.083 Uiso 1 1 calc R U . A 1
C11 C 0.5526(3) 0.7751(3) 0.2011(5) 0.077(2) Uani 1 1 d . . . A 1
H11 H 0.515081 0.759988 0.196662 0.093 Uiso 1 1 calc R U . A 1
C12 C 0.5995(3) 0.7472(3) 0.2287(4) 0.067(2) Uani 1 1 d . . . A 1
H12 H 0.595432 0.712849 0.244304 0.081 Uiso 1 1 calc R U . A 1
C13 C 0.6546(3) 0.7689(3) 0.2344(4) 0.0524(16) Uani 1 1 d . . . A 1
H13 H 0.688244 0.749506 0.254958 0.063 Uiso 1 1 calc R U . A 1
C14 C 0.7413(2) 0.8747(2) 0.2795(3) 0.0439(14) Uani 1 1 d . . . A 1
H14 H 0.741302 0.852708 0.319318 0.053 Uiso 1 1 calc R U . A 1
C15 C 0.8013(2) 0.8970(2) 0.2834(3) 0.0453(15) Uani 1 1 d . . . A 1
C16 C 0.8090(3) 0.9452(3) 0.2563(4) 0.0588(18) Uani 1 1 d . . . A 1
H16 H 0.776388 0.965283 0.234113 0.071 Uiso 1 1 calc R U . A 1
C17 C 0.8666(3) 0.9638(3) 0.2624(5) 0.084(3) Uani 1 1 d . . . A 1
H17 H 0.872634 0.997815 0.246888 0.101 Uiso 1 1 calc R U . A 1
C18 C 0.9131(3) 0.9337(4) 0.2901(4) 0.077(2) Uani 1 1 d . . . A 1
H18 H 0.951429 0.945740 0.291261 0.093 Uiso 1 1 calc R U . A 1
C19 C 0.9052(3) 0.8864(3) 0.3161(4) 0.067(2) Uani 1 1 d . . . A 1
H19 H 0.938258 0.866047 0.336294 0.081 Uiso 1 1 calc R U . A 1
C20 C 0.8500(2) 0.8674(3) 0.3137(3) 0.0492(15) Uani 1 1 d . . . A 1
H20 H 0.845164 0.834426 0.332608 0.059 Uiso 1 1 calc R U . A 1
O3 O 0.69720(16) 0.91509(15) 0.2724(2) 0.0431(10) Uani 1 1 d . . . A 1
C21 C 0.6981(2) 0.9445(2) 0.3258(3) 0.0401(13) Uani 1 1 d . . . A 1
O4 O 0.73136(18) 0.93920(17) 0.3788(2) 0.0537(11) Uani 1 1 d . . . A 1
C22 C 0.6512(2) 0.9862(2) 0.3089(3) 0.0351(12) Uani 1 1 d . . . A 1
C23 C 0.6092(2) 0.9848(2) 0.2507(3) 0.0401(13) Uani 1 1 d . . . A 1
H23 H 0.608737 0.957297 0.219805 0.048 Uiso 1 1 calc R U . A 1
C24 C 0.5678(2) 1.0236(2) 0.2375(3) 0.0363(12) Uani 1 1 d . . . A 1
H24 H 0.538817 1.022101 0.197190 0.044 Uiso 1 1 calc R U . A 1
N2 N 0.56681(17) 1.06348(16) 0.2791(2) 0.0309(10) Uani 1 1 d . . . A 1
C25 C 0.6072(2) 1.0640(2) 0.3366(3) 0.0394(13) Uani 1 1 d . . . A 1
H25 H 0.606583 1.091714 0.366874 0.047 Uiso 1 1 calc R U . A 1
C26 C 0.6496(2) 1.0259(2) 0.3538(3) 0.0414(14) Uani 1 1 d . . . A 1
H26 H 0.677011 1.026980 0.395318 0.050 Uiso 1 1 calc R U . A 1
Co2 Co 0.750000 0.250000 1.000000 0.0282(3) Uani 1 2 d S . P B 1
Cl2 Cl 0.76259(5) 0.25541(5) 0.88651(7) 0.0350(3) Uani 1 1 d . . . B 1
N3 N 0.68038(17) 0.30742(16) 0.9760(2) 0.0327(10) Uani 1 1 d . . . B 1
C27 C 0.6370(2) 0.3021(2) 0.9226(3) 0.0442(14) Uani 1 1 d . . . B 1
H27 H 0.641102 0.277296 0.889954 0.053 Uiso 1 1 calc R U . B 1
C28 C 0.5858(3) 0.3312(2) 0.9123(4) 0.0523(17) Uani 1 1 d . . . B 1
H28 H 0.555024 0.325102 0.874459 0.063 Uiso 1 1 calc R U . B 1
C29 C 0.5807(2) 0.3691(2) 0.9582(3) 0.0416(14) Uani 1 1 d . . . B 1
C30 C 0.6274(2) 0.3768(2) 1.0117(3) 0.0385(13) Uani 1 1 d . . . B 1
H30 H 0.625930 0.403489 1.043132 0.046 Uiso 1 1 calc R U . B 1
C31 C 0.6758(2) 0.3456(2) 1.0190(3) 0.0375(13) Uani 1 1 d . . . B 1
H31 H 0.707516 0.351180 1.056019 0.045 Uiso 1 1 calc R U . B 1
C32 C 0.5263(3) 0.4003(3) 0.9476(4) 0.0511(16) Uani 1 1 d . . . B 1
O5 O 0.4850(2) 0.3942(2) 0.9019(3) 0.094(2) Uani 1 1 d . . . B 1
O6 O 0.52863(16) 0.43599(15) 0.9942(2) 0.0441(10) Uani 1 1 d . . . B 1
C33 C 0.4837(2) 0.4761(2) 0.9831(3) 0.0420(14) Uani 1 1 d . . . B 1
H33 H 0.469509 0.482750 0.934450 0.050 Uiso 1 1 calc R U . B 1
C34 C 0.4334(2) 0.4611(2) 1.0126(4) 0.0478(16) Uani 1 1 d . . . B 1
C35 C 0.3765(3) 0.4775(3) 0.9817(4) 0.0597(19) Uani 1 1 d . . . B 1
H35 H 0.369802 0.495526 0.940584 0.072 Uiso 1 1 calc R U . B 1
C36 C 0.3312(3) 0.4676(3) 1.0101(5) 0.074(2) Uani 1 1 d . . . B 1
H36 H 0.293045 0.478844 0.989057 0.089 Uiso 1 1 calc R U . B 1
C37 C 0.3408(4) 0.4413(3) 1.0697(6) 0.083(3) Uani 1 1 d . . . B 1
H37 H 0.309293 0.435783 1.090306 0.099 Uiso 1 1 calc R U . B 1
C38 C 0.3956(4) 0.4228(3) 1.0997(5) 0.073(2) Uani 1 1 d . . . B 1
H38 H 0.401497 0.403125 1.139499 0.088 Uiso 1 1 calc R U . B 1
C39 C 0.4411(3) 0.4334(3) 1.0711(4) 0.0577(18) Uani 1 1 d . . . B 1
H39 H 0.479035 0.421486 1.092124 0.069 Uiso 1 1 calc R U . B 1
C40 C 0.4909(2) 0.0148(2) 0.9666(3) 0.0363(12) Uani 1 1 d . . . B 1
H40 H 0.491124 -0.009689 0.929094 0.044 Uiso 1 1 calc R U . B 1
C41 C 0.4330(2) 0.0404(2) 0.9566(3) 0.0379(13) Uani 1 1 d . . . B 1
C42 C 0.4273(3) 0.0882(2) 0.9862(3) 0.0463(15) Uani 1 1 d . . . B 1
H42 H 0.461081 0.106292 1.009354 0.056 Uiso 1 1 calc R U . B 1
C43 C 0.3729(3) 0.1093(3) 0.9820(4) 0.0581(18) Uani 1 1 d . . . B 1
H43 H 0.369313 0.141591 1.003312 0.070 Uiso 1 1 calc R U . B 1
C44 C 0.3235(3) 0.0842(3) 0.9473(4) 0.0593(19) Uani 1 1 d . . . B 1
H44 H 0.286179 0.099189 0.944432 0.071 Uiso 1 1 calc R U . B 1
C45 C 0.3285(3) 0.0376(3) 0.9170(4) 0.0593(19) Uani 1 1 d . . . B 1
H45 H 0.294423 0.020365 0.892931 0.071 Uiso 1 1 calc R U . B 1
C46 C 0.3828(2) 0.0150(2) 0.9211(3) 0.0464(15) Uani 1 1 d . . . B 1
H46 H 0.385868 -0.017383 0.899887 0.056 Uiso 1 1 calc R U . B 1
C47 C 0.5491(2) 0.0709(2) 0.9169(3) 0.0328(12) Uani 1 1 d . . . B 1
O7 O 0.52489(17) 0.05848(16) 0.8616(2) 0.0469(10) Uani 1 1 d . . . B 1
O8 O 0.53742(15) 0.05232(14) 0.97207(19) 0.0361(9) Uani 1 1 d . . . B 1
C48 C 0.5977(2) 0.10992(18) 0.9339(3) 0.0294(11) Uani 1 1 d . . . B 1
C49 C 0.6267(3) 0.1187(2) 0.9980(3) 0.0494(16) Uani 1 1 d . . . B 1
H49 H 0.616888 0.099000 1.032686 0.059 Uiso 1 1 calc R U . B 1
C50 C 0.6700(3) 0.1557(2) 1.0127(3) 0.0497(16) Uani 1 1 d . . . B 1
H50 H 0.689351 0.161074 1.057801 0.060 Uiso 1 1 calc R U . B 1
N4 N 0.68588(17) 0.18449(15) 0.9660(2) 0.0325(10) Uani 1 1 d . . . B 1
C51 C 0.6583(2) 0.1745(2) 0.9032(3) 0.0379(13) Uani 1 1 d . . . B 1
H51 H 0.669914 0.193546 0.869049 0.046 Uiso 1 1 calc R U . B 1
C52 C 0.6142(2) 0.13863(19) 0.8848(3) 0.0322(11) Uani 1 1 d . . . B 1
H52 H 0.595493 0.133664 0.839467 0.039 Uiso 1 1 calc R U . B 1
C53 C 0.7297(3) 0.6136(3) 0.3223(5) 0.076(3) Uani 1 1 d . . . C 1
H53 H 0.735722 0.649426 0.341730 0.091 Uiso 1 1 calc R U . C 1
Cl3 Cl 0.68022(17) 0.61751(12) 0.24599(19) 0.1469(15) Uani 1 1 d . . . C 1
Cl4 Cl 0.70317(10) 0.57312(9) 0.37755(14) 0.0868(7) Uani 1 1 d . . . C 1
Cl5 Cl 0.79674(11) 0.58965(10) 0.31375(14) 0.0948(8) Uani 1 1 d . . . C 1
C54 C 0.1894(5) 0.1803(4) 0.0386(7) 0.114(4) Uani 1 1 d . . . D 1
H54 H 0.182270 0.169737 -0.009093 0.137 Uiso 1 1 calc R U . D 1
Cl6 Cl 0.18698(17) 0.24855(13) 0.0457(2) 0.1428(8) Uani 1 1 d . . . D 1
Cl7 Cl 0.13253(16) 0.15648(14) 0.0749(2) 0.1428(8) Uani 1 1 d . . . D 1
Cl8 Cl 0.25549(15) 0.15497(14) 0.0834(2) 0.1428(8) Uani 1 1 d . . . D 1
C55 C 0.5184(3) 0.2407(3) 0.0479(4) 0.064(2) Uani 1 1 d . . . E 1
H55 H 0.504851 0.213277 0.075163 0.077 Uiso 1 1 calc R U . E 1
Cl9 Cl 0.48384(9) 0.30043(8) 0.05867(13) 0.0800(6) Uani 1 1 d . . . E 1
Cl10 Cl 0.49815(10) 0.22227(9) -0.03561(12) 0.0863(7) Uani 1 1 d . . . E 1
Cl11 Cl 0.59417(8) 0.24746(7) 0.07522(11) 0.0672(5) Uani 1 1 d . . . E 1
C56 C 0.9867(7) 0.0683(7) 0.2607(10) 0.123(9) Uani 0.5 1 d D . P F -1
H56A H 0.964(7) 0.052(8) 0.290(11) 0.147 Uiso 0.5 1 d D U P G -1
Cl13 Cl 0.9861(7) 0.1351(4) 0.2567(8) 0.192(8) Uani 0.5 1 d D . P F -1
Cl12 Cl 0.9585(2) 0.03633(19) 0.1872(3) 0.1817(18) Uani 1 1 d D . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
N2 Co1 N2 89.6(2) 4_645 3_545 ?
N2 Co1 N1 177.56(16) 4_645 2_755 ?
N2 Co1 N1 89.39(15) 3_545 2_755 ?
N2 Co1 N1 89.39(15) 4_645 . ?
N2 Co1 N1 177.56(16) 3_545 . ?
N1 Co1 N1 91.7(2) 2_755 . ?
N2 Co1 Cl1 90.28(12) 4_645 2_755 ?
N2 Co1 Cl1 88.82(12) 3_545 2_755 ?
N1 Co1 Cl1 91.92(12) 2_755 2_755 ?
N1 Co1 Cl1 88.97(12) . 2_755 ?
N2 Co1 Cl1 88.82(12) 4_645 . ?
N2 Co1 Cl1 90.28(12) 3_545 . ?
N1 Co1 Cl1 88.96(12) 2_755 . ?
N1 Co1 Cl1 91.91(12) . . ?
Cl1 Co1 Cl1 178.73(7) 2_755 . ?
C1 N1 C5 115.7(5) . . ?
C1 N1 Co1 123.1(4) . . ?
C5 N1 Co1 121.1(3) . . ?
N1 C1 C2 124.4(6) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 C6 119.8(5) . . ?
C4 C3 C6 122.4(5) . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.7(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.2 . . ?
O1 C6 O2 125.0(5) . . ?
O1 C6 C3 123.4(5) . . ?
O2 C6 C3 111.6(5) . . ?
C6 O2 C7 120.1(4) . . ?
O2 C7 C8 108.8(4) . . ?
O2 C7 C14 105.5(4) . . ?
C8 C7 C14 112.7(5) . . ?
O2 C7 H7 109.9 . . ?
C8 C7 H7 109.9 . . ?
C14 C7 H7 109.9 . . ?
C13 C8 C9 119.2(6) . . ?
C13 C8 C7 122.1(5) . . ?
C9 C8 C7 118.7(5) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 121.9(7) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 120.6(6) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O3 C14 C15 112.2(5) . . ?
O3 C14 C7 102.3(4) . . ?
C15 C14 C7 110.9(5) . . ?
O3 C14 H14 110.4 . . ?
C15 C14 H14 110.4 . . ?
C7 C14 H14 110.4 . . ?
C16 C15 C20 119.6(6) . . ?
C16 C15 C14 121.6(5) . . ?
C20 C15 C14 118.8(5) . . ?
C15 C16 C17 118.5(6) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 119.7(6) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C21 O3 C14 116.4(5) . . ?
O4 C21 O3 125.3(5) . . ?
O4 C21 C22 125.2(5) . . ?
O3 C21 C22 109.6(5) . . ?
C23 C22 C26 118.9(5) . . ?
C23 C22 C21 121.5(5) . . ?
C26 C22 C21 119.6(5) . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N2 C24 C23 122.7(5) . . ?
N2 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 N2 C25 117.6(4) . . ?
C24 N2 Co1 118.9(3) . 3_455 ?
C25 N2 Co1 123.5(3) . 3_455 ?
N2 C25 C26 122.9(5) . . ?
N2 C25 H25 118.6 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C22 118.4(5) . . ?
C25 C26 H26 120.8 . . ?
C22 C26 H26 120.8 . . ?
N3 Co2 N3 180.0 . 7_657 ?
N3 Co2 N4 89.09(15) . 7_657 ?
N3 Co2 N4 90.91(15) 7_657 7_657 ?
N3 Co2 N4 90.91(15) . . ?
N3 Co2 N4 89.09(15) 7_657 . ?
N4 Co2 N4 180.0 7_657 . ?
N3 Co2 Cl2 89.70(13) . . ?
N3 Co2 Cl2 90.30(13) 7_657 . ?
N4 Co2 Cl2 92.12(12) 7_657 . ?
N4 Co2 Cl2 87.89(12) . . ?
N3 Co2 Cl2 90.30(13) . 7_657 ?
N3 Co2 Cl2 89.70(13) 7_657 7_657 ?
N4 Co2 Cl2 87.88(12) 7_657 7_657 ?
N4 Co2 Cl2 92.11(12) . 7_657 ?
Cl2 Co2 Cl2 180.0 . 7_657 ?
C27 N3 C31 117.6(4) . . ?
C27 N3 Co2 121.1(3) . . ?
C31 N3 Co2 120.8(4) . . ?
N3 C27 C28 123.2(5) . . ?
N3 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 118.6(6) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 118.2(5) . . ?
C30 C29 C32 122.8(5) . . ?
C28 C29 C32 119.0(6) . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N3 C31 C30 122.9(5) . . ?
N3 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
O5 C32 O6 123.7(6) . . ?
O5 C32 C29 124.2(6) . . ?
O6 C32 C29 112.1(5) . . ?
C32 O6 C33 117.9(5) . . ?
O6 C33 C34 111.6(5) . . ?
O6 C33 C33 102.9(5) . 5_667 ?
C34 C33 C33 112.2(6) . 5_667 ?
O6 C33 H33 110.0 . . ?
C34 C33 H33 110.0 . . ?
C33 C33 H33 110.0 5_667 . ?
C39 C34 C35 118.1(6) . . ?
C39 C34 C33 122.1(5) . . ?
C35 C34 C33 119.7(6) . . ?
C36 C35 C34 120.5(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.9(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 118.9(8) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C34 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
O8 C40 C41 111.9(4) . . ?
O8 C40 C40 102.0(5) . 5_657 ?
C41 C40 C40 113.4(6) . 5_657 ?
O8 C40 H40 109.8 . . ?
C41 C40 H40 109.8 . . ?
C40 C40 H40 109.8 5_657 . ?
C42 C41 C46 119.1(5) . . ?
C42 C41 C40 120.4(5) . . ?
C46 C41 C40 120.3(5) . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.7(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.7(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
O7 C47 O8 125.6(5) . . ?
O7 C47 C48 124.8(5) . . ?
O8 C47 C48 109.7(5) . . ?
C47 O8 C40 118.5(4) . . ?
C49 C48 C52 117.8(5) . . ?
C49 C48 C47 121.4(5) . . ?
C52 C48 C47 120.8(5) . . ?
C48 C49 C50 120.6(6) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
N4 C50 C49 122.4(6) . . ?
N4 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 N4 C51 116.4(4) . . ?
C50 N4 Co2 117.5(4) . . ?
C51 N4 Co2 125.8(3) . . ?
N4 C51 C52 124.3(5) . . ?
N4 C51 H51 117.9 . . ?
C52 C51 H51 117.9 . . ?
C51 C52 C48 118.4(5) . . ?
C51 C52 H52 120.8 . . ?
C48 C52 H52 120.8 . . ?
Cl3 C53 Cl5 111.2(6) . . ?
Cl3 C53 Cl4 111.2(5) . . ?
Cl5 C53 Cl4 109.0(4) . . ?
Cl3 C53 H53 108.5 . . ?
Cl5 C53 H53 108.5 . . ?
Cl4 C53 H53 108.5 . . ?
Cl8 C54 Cl6 111.6(6) . . ?
Cl8 C54 Cl7 108.2(7) . . ?
Cl6 C54 Cl7 105.2(7) . . ?
Cl8 C54 H54 110.6 . . ?
Cl6 C54 H54 110.6 . . ?
Cl7 C54 H54 110.6 . . ?
Cl10 C55 Cl11 111.7(4) . . ?
Cl10 C55 Cl9 109.3(5) . . ?
Cl11 C55 Cl9 109.7(4) . . ?
Cl10 C55 H55 108.7 . . ?
Cl11 C55 H55 108.7 . . ?
Cl9 C55 H55 108.7 . . ?
Cl13 C56 Cl12 115.9(14) . . ?
Cl13 C56 H56A 117(10) . . ?
Cl12 C56 H56A 101(10) . . ?
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 N2 2.201(4) 4_645 ?
Co1 N2 2.201(4) 3_545 ?
Co1 N1 2.210(4) 2_755 ?
Co1 N1 2.210(4) . ?
Co1 Cl1 2.4175(14) 2_755 ?
Co1 Cl1 2.4175(14) . ?
N1 C1 1.308(8) . ?
N1 C5 1.332(7) . ?
C1 C2 1.382(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.357(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(8) . ?
C3 C6 1.485(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.231(7) . ?
C6 O2 1.336(7) . ?
O2 C7 1.459(6) . ?
C7 C8 1.527(8) . ?
C7 C14 1.541(9) . ?
C7 H7 1.0000 . ?
C8 C13 1.365(9) . ?
C8 C9 1.381(8) . ?
C9 C10 1.379(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.329(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.450(6) . ?
C14 C15 1.509(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.386(9) . ?
C15 C20 1.398(8) . ?
C16 C17 1.417(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.356(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.356(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O3 C21 1.335(7) . ?
C21 O4 1.200(7) . ?
C21 C22 1.519(7) . ?
C22 C23 1.374(8) . ?
C22 C26 1.384(8) . ?
C23 C24 1.375(7) . ?
C23 H23 0.9500 . ?
C24 N2 1.341(7) . ?
C24 H24 0.9500 . ?
N2 C25 1.342(7) . ?
C25 C26 1.384(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Co2 N3 2.175(4) . ?
Co2 N3 2.175(4) 7_657 ?
Co2 N4 2.260(4) 7_657 ?
Co2 N4 2.260(4) . ?
Co2 Cl2 2.4421(14) . ?
Co2 Cl2 2.4421(14) 7_657 ?
N3 C27 1.329(7) . ?
N3 C31 1.343(7) . ?
C27 C28 1.391(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 C32 1.484(8) . ?
C30 C31 1.375(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O5 1.202(8) . ?
C32 O6 1.322(8) . ?
O6 C33 1.455(6) . ?
C33 C34 1.506(8) . ?
C33 C33 1.528(12) 5_667 ?
C33 H33 1.0000 . ?
C34 C39 1.380(10) . ?
C34 C35 1.410(9) . ?
C35 C36 1.357(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.368(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O8 1.443(6) . ?
C40 C41 1.487(8) . ?
C40 C40 1.548(11) 5_657 ?
C40 H40 1.0000 . ?
C41 C42 1.389(8) . ?
C41 C46 1.401(8) . ?
C42 C43 1.378(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O7 1.199(7) . ?
C47 O8 1.326(7) . ?
C47 C48 1.500(7) . ?
C48 C49 1.365(8) . ?
C48 C52 1.381(7) . ?
C49 C50 1.376(8) . ?
C49 H49 0.9500 . ?
C50 N4 1.338(7) . ?
C50 H50 0.9500 . ?
N4 C51 1.338(7) . ?
C51 C52 1.374(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 Cl3 1.737(9) . ?
C53 Cl5 1.742(8) . ?
C53 Cl4 1.763(10) . ?
C53 H53 1.0000 . ?
C54 Cl8 1.744(11) . ?
C54 Cl6 1.757(10) . ?
C54 Cl7 1.791(13) . ?
C54 H54 1.0000 . ?
C55 Cl10 1.750(9) . ?
C55 Cl11 1.754(8) . ?
C55 Cl9 1.771(8) . ?
C55 H55 1.0000 . ?
C56 Cl13 1.714(17) . ?
C56 Cl12 1.721(17) . ?
C56 H56A 1.00(7) . ?
