#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:22:28 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126785.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_7126785
loop_
_publ_author_name
'Alexandropoulos, Dimitris I.'
'Vignesh, Kuduva R.'
'Xie, Haomiao'
'Dunbar, Kim R.'
_publ_section_title
;
 Quinoxaline radical-bridged transition metal complexes with very strong
 antiferromagnetic coupling.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9122
_journal_page_last               9125
_journal_paper_doi               10.1039/d0cc03713c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C18 H12 Cl4 Co2 N4, C20 H30 Co'
_chemical_formula_sum            'C38 H42 Cl4 Co3 N4'
_chemical_formula_weight         873.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3704(4)
_cell_length_b                   15.8172(5)
_cell_length_c                   18.5339(6)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.69
_cell_measurement_theta_min      3.71
_cell_volume                     3826.3(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.734
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    12.889
_exptl_absorpt_correction_T_max  0.3757
_exptl_absorpt_correction_T_min  0.0939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0881 after correction.
The Ratio of minimum to maximum transmission is 0.2499.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+15.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6362
_reflns_number_total             7068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03713c2.cif
_cod_data_source_block           da820_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126785--7126787.cif.'
_cod_database_code               7126785
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59090(4) 0.23854(4) 0.32945(3) 0.01746(15) Uani 1 1 d . . . . .
Co2 Co 0.73370(4) 0.60856(4) 0.49266(3) 0.01995(15) Uani 1 1 d . . . . .
Cl1 Cl 0.66517(9) 0.16572(6) 0.25283(6) 0.0335(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54445(7) 0.15166(6) 0.41170(5) 0.0253(2) Uani 1 1 d . . . . .
Cl3 Cl 0.80820(7) 0.70973(6) 0.43839(6) 0.0300(2) Uani 1 1 d . . . . .
Cl4 Cl 0.77740(8) 0.60275(7) 0.61624(6) 0.0361(3) Uani 1 1 d . . . . .
N1 N 0.6563(2) 0.34700(19) 0.36439(17) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.7075(2) 0.49657(19) 0.44700(17) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.4768(2) 0.3182(2) 0.27943(17) 0.0218(7) Uani 1 1 d . . . . .
N4 N 0.5799(2) 0.6172(2) 0.45566(17) 0.0205(7) Uani 1 1 d . . . . .
C1 C 0.7789(3) 0.4317(2) 0.4503(2) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.8758(3) 0.4400(2) 0.4967(2) 0.0225(8) Uani 1 1 d . . . . .
H2 H 0.8931 0.4901 0.5248 0.027 Uiso 1 1 calc R . . . .
C3 C 0.9465(3) 0.3755(3) 0.5018(2) 0.0229(8) Uani 1 1 d . . . . .
H3 H 1.0121 0.3811 0.5337 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9213(3) 0.3017(3) 0.4598(2) 0.0239(8) Uani 1 1 d . . . . .
H4 H 0.9707 0.2580 0.4624 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8257(3) 0.2919(2) 0.4149(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.8089 0.2413 0.3872 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7525(3) 0.3572(2) 0.4100(2) 0.0182(7) Uani 1 1 d . . . . .
C7 C 0.5894(3) 0.4131(2) 0.35898(19) 0.0160(7) Uani 1 1 d . . . . .
C8 C 0.6115(3) 0.4837(2) 0.4048(2) 0.0169(7) Uani 1 1 d . . . . .
C9 C 0.4977(3) 0.4003(2) 0.2985(2) 0.0178(7) Uani 1 1 d . . . . .
C10 C 0.4418(3) 0.4655(2) 0.25782(19) 0.0185(7) Uani 1 1 d . . . . .
H10 H 0.4591 0.5228 0.2699 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3612(3) 0.4463(3) 0.2000(2) 0.0228(8) Uani 1 1 d . . . . .
H11 H 0.3225 0.4902 0.1721 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3372(3) 0.3623(3) 0.1829(2) 0.0267(9) Uani 1 1 d . . . . .
H12 H 0.2804 0.3476 0.1445 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3984(3) 0.3001(3) 0.2235(2) 0.0239(8) Uani 1 1 d . . . . .
H13 H 0.3839 0.2425 0.2109 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5362(3) 0.5475(2) 0.41926(19) 0.0168(7) Uani 1 1 d . . . . .
C15 C 0.4309(3) 0.5357(3) 0.4060(2) 0.0196(8) Uani 1 1 d . . . . .
H15 H 0.4007 0.4856 0.3825 0.023 Uiso 1 1 calc R . . . .
C16 C 0.3706(3) 0.5978(3) 0.4274(2) 0.0232(8) Uani 1 1 d . . . . .
H16 H 0.2982 0.5916 0.4172 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4158(3) 0.6688(3) 0.4637(2) 0.0257(9) Uani 1 1 d . . . . .
H17 H 0.3752 0.7120 0.4787 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5208(3) 0.6760(3) 0.4775(2) 0.0245(8) Uani 1 1 d . . . . .
H18 H 0.5524 0.7241 0.5035 0.029 Uiso 1 1 calc R . . . .
Co3 Co 0.84713(4) 0.48351(4) 0.15390(3) 0.01706(15) Uani 1 1 d . . . . .
C19 C 0.9683(3) 0.5552(3) 0.1388(2) 0.0274(9) Uani 1 1 d . . . . .
C20 C 0.9599(3) 0.4795(3) 0.0951(2) 0.0241(8) Uani 1 1 d . . . . .
C21 C 0.8607(3) 0.4799(3) 0.0462(2) 0.0239(8) Uani 1 1 d . . . . .
C22 C 0.8083(3) 0.5546(3) 0.0599(2) 0.0268(9) Uani 1 1 d . . . . .
C23 C 0.8731(3) 0.6010(3) 0.1164(2) 0.0277(9) Uani 1 1 d . . . . .
C24 C 1.0593(4) 0.5829(4) 0.1954(3) 0.0420(12) Uani 1 1 d . . . . .
H24A H 1.0369 0.6189 0.2320 0.063 Uiso 1 1 calc GR . . . .
H24B H 1.1058 0.6148 0.1714 0.063 Uiso 1 1 calc GR . . . .
H24C H 1.0949 0.5332 0.2201 0.063 Uiso 1 1 calc GR . . . .
C25 C 1.0403(3) 0.4131(3) 0.0984(3) 0.0346(10) Uani 1 1 d . . . . .
H25A H 1.0890 0.4161 0.1462 0.052 Uiso 1 1 calc GR . . . .
H25B H 1.0767 0.4225 0.0585 0.052 Uiso 1 1 calc GR . . . .
H25C H 1.0080 0.3572 0.0926 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.8223(4) 0.4151(3) -0.0117(2) 0.0347(10) Uani 1 1 d . . . . .
H26A H 0.8503 0.3596 0.0055 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.8441 0.4301 -0.0573 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.7473 0.4131 -0.0214 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.7023(4) 0.5812(3) 0.0191(3) 0.0418(12) Uani 1 1 d . . . . .
H27A H 0.6679 0.5333 -0.0094 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.7080 0.6280 -0.0145 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.6624 0.5997 0.0548 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.8484(4) 0.6857(3) 0.1445(3) 0.0430(12) Uani 1 1 d . . . . .
H28A H 0.7744 0.6898 0.1412 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.8699 0.7303 0.1145 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.8847 0.6923 0.1961 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.8532(3) 0.4743(3) 0.2644(2) 0.0263(9) Uani 1 1 d . . . . .
C30 C 0.8795(3) 0.3953(3) 0.2363(2) 0.0281(9) Uani 1 1 d . . . . .
C31 C 0.7968(3) 0.3681(3) 0.1798(2) 0.0273(9) Uani 1 1 d . . . . .
C32 C 0.7163(3) 0.4295(3) 0.1739(2) 0.0237(8) Uani 1 1 d . . . . .
C33 C 0.7511(3) 0.4956(3) 0.2261(2) 0.0219(8) Uani 1 1 d . . . . .
C34 C 0.9190(4) 0.5236(4) 0.3251(2) 0.0423(13) Uani 1 1 d . . . . .
H34A H 0.9912 0.5149 0.3240 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.9069 0.5045 0.3728 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.9023 0.5838 0.3186 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.9765(4) 0.3462(4) 0.2630(3) 0.0467(13) Uani 1 1 d . . . . .
H35A H 0.9945 0.3162 0.2214 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.9664 0.3053 0.3005 0.070 Uiso 1 1 calc GR . . . .
H35C H 1.0320 0.3851 0.2847 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.7915(4) 0.2887(3) 0.1353(3) 0.0454(13) Uani 1 1 d . . . . .
H36A H 0.7477 0.2981 0.0862 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.7628 0.2431 0.1603 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.8605 0.2730 0.1302 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.6131(3) 0.4226(4) 0.1233(2) 0.0384(12) Uani 1 1 d . . . . .
H37A H 0.5802 0.4783 0.1176 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.5706 0.3830 0.1443 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.6206 0.4020 0.0749 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.6925(4) 0.5717(3) 0.2401(3) 0.0334(10) Uani 1 1 d . . . . .
H38A H 0.7398 0.6191 0.2545 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.6570 0.5596 0.2800 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.6422 0.5864 0.1951 0.050 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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
Cl1 Co1 Cl2 110.21(4) . . ?
N1 Co1 Cl1 115.67(10) . . ?
N1 Co1 Cl2 118.67(10) . . ?
N1 Co1 N3 81.17(12) . . ?
N3 Co1 Cl1 115.04(10) . . ?
N3 Co1 Cl2 113.46(10) . . ?
Cl3 Co2 Cl4 116.53(5) . . ?
N2 Co2 Cl3 120.48(10) . . ?
N2 Co2 Cl4 112.75(10) . . ?
N2 Co2 N4 80.91(13) . . ?
N4 Co2 Cl3 108.52(10) . . ?
N4 Co2 Cl4 111.69(10) . . ?
C6 N1 Co1 126.0(2) . . ?
C7 N1 Co1 113.9(2) . . ?
C7 N1 C6 117.5(3) . . ?
C1 N2 Co2 126.1(2) . . ?
C8 N2 Co2 116.1(2) . . ?
C8 N2 C1 117.7(3) . . ?
C9 N3 Co1 112.4(2) . . ?
C13 N3 Co1 127.2(3) . . ?
C13 N3 C9 119.3(3) . . ?
C14 N4 Co2 114.2(2) . . ?
C18 N4 Co2 124.5(3) . . ?
C18 N4 C14 119.7(3) . . ?
N2 C1 C2 119.5(3) . . ?
N2 C1 C6 120.4(3) . . ?
C2 C1 C6 120.0(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C1 121.1(3) . . ?
N1 C6 C5 119.5(3) . . ?
C1 C6 C5 119.4(3) . . ?
N1 C7 C8 121.3(3) . . ?
N1 C7 C9 111.8(3) . . ?
C8 C7 C9 126.9(3) . . ?
N2 C8 C7 121.1(3) . . ?
N2 C8 C14 112.6(3) . . ?
C7 C8 C14 126.1(3) . . ?
N3 C9 C7 114.6(3) . . ?
N3 C9 C10 120.7(3) . . ?
C10 C9 C7 124.4(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
N3 C13 C12 122.6(4) . . ?
N3 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N4 C14 C8 113.8(3) . . ?
N4 C14 C15 120.7(3) . . ?
C15 C14 C8 125.1(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 122.2(4) . . ?
N4 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C19 Co3 C32 170.81(17) . . ?
C19 Co3 C33 131.54(16) . . ?
C20 Co3 C19 41.10(16) . . ?
C20 Co3 C30 108.39(17) . . ?
C20 Co3 C32 147.12(17) . . ?
C20 Co3 C33 170.98(16) . . ?
C21 Co3 C19 68.95(16) . . ?
C21 Co3 C20 41.11(16) . . ?
C21 Co3 C30 131.38(17) . . ?
C21 Co3 C32 115.11(16) . . ?
C21 Co3 C33 147.04(16) . . ?
C22 Co3 C19 68.92(17) . . ?
C22 Co3 C20 69.09(17) . . ?
C22 Co3 C21 40.79(16) . . ?
C22 Co3 C30 170.32(18) . . ?
C22 Co3 C32 108.31(17) . . ?
C22 Co3 C33 115.14(16) . . ?
C23 Co3 C19 41.40(18) . . ?
C23 Co3 C20 69.32(16) . . ?
C23 Co3 C21 68.60(16) . . ?
C23 Co3 C22 40.45(18) . . ?
C23 Co3 C30 148.42(18) . . ?
C23 Co3 C32 130.99(17) . . ?
C23 Co3 C33 108.29(16) . . ?
C29 Co3 C19 108.53(17) . . ?
C29 Co3 C20 131.35(17) . . ?
C29 Co3 C21 170.81(17) . . ?
C29 Co3 C22 147.54(18) . . ?
C29 Co3 C23 115.80(17) . . ?
C29 Co3 C30 40.92(18) . . ?
C29 Co3 C31 69.01(17) . . ?
C29 Co3 C32 68.79(16) . . ?
C29 Co3 C33 41.07(16) . . ?
C30 Co3 C19 115.78(18) . . ?
C30 Co3 C32 68.40(16) . . ?
C30 Co3 C33 68.79(16) . . ?
C31 Co3 C19 147.14(18) . . ?
C31 Co3 C20 114.64(17) . . ?
C31 Co3 C21 108.00(17) . . ?
C31 Co3 C22 131.15(18) . . ?
C31 Co3 C23 170.18(18) . . ?
C31 Co3 C30 40.53(17) . . ?
C31 Co3 C32 41.12(17) . . ?
C31 Co3 C33 69.21(17) . . ?
C32 Co3 C33 40.83(16) . . ?
C20 C19 Co3 69.4(2) . . ?
C20 C19 C23 107.5(4) . . ?
C20 C19 C24 126.5(4) . . ?
C23 C19 Co3 69.0(2) . . ?
C23 C19 C24 126.1(4) . . ?
C24 C19 Co3 128.0(3) . . ?
C19 C20 Co3 69.5(2) . . ?
C19 C20 C25 126.6(4) . . ?
C21 C20 Co3 69.4(2) . . ?
C21 C20 C19 107.5(4) . . ?
C21 C20 C25 125.9(4) . . ?
C25 C20 Co3 127.4(3) . . ?
C20 C21 Co3 69.5(2) . . ?
C20 C21 C26 125.3(4) . . ?
C22 C21 Co3 69.6(2) . . ?
C22 C21 C20 108.3(4) . . ?
C22 C21 C26 126.3(4) . . ?
C26 C21 Co3 129.2(3) . . ?
C21 C22 Co3 69.6(2) . . ?
C21 C22 C27 125.8(4) . . ?
C23 C22 Co3 69.6(2) . . ?
C23 C22 C21 108.5(4) . . ?
C23 C22 C27 125.7(4) . . ?
C27 C22 Co3 128.0(3) . . ?
C19 C23 Co3 69.6(2) . . ?
C19 C23 C28 126.5(4) . . ?
C22 C23 Co3 70.0(2) . . ?
C22 C23 C19 108.3(4) . . ?
C22 C23 C28 125.1(4) . . ?
C28 C23 Co3 129.0(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Co3 69.8(2) . . ?
C30 C29 C33 108.0(3) . . ?
C30 C29 C34 125.6(4) . . ?
C33 C29 Co3 70.1(2) . . ?
C33 C29 C34 126.4(4) . . ?
C34 C29 Co3 127.6(3) . . ?
C29 C30 Co3 69.2(2) . . ?
C29 C30 C35 126.7(4) . . ?
C31 C30 Co3 69.5(2) . . ?
C31 C30 C29 108.7(4) . . ?
C31 C30 C35 124.6(4) . . ?
C35 C30 Co3 128.9(3) . . ?
C30 C31 Co3 70.0(2) . . ?
C30 C31 C32 107.7(4) . . ?
C30 C31 C36 126.8(4) . . ?
C32 C31 Co3 69.9(2) . . ?
C32 C31 C36 125.4(4) . . ?
C36 C31 Co3 126.9(3) . . ?
C31 C32 Co3 68.9(2) . . ?
C31 C32 C37 125.0(4) . . ?
C33 C32 Co3 69.7(2) . . ?
C33 C32 C31 108.2(3) . . ?
C33 C32 C37 126.7(4) . . ?
C37 C32 Co3 128.7(3) . . ?
C29 C33 Co3 68.8(2) . . ?
C29 C33 C38 125.7(4) . . ?
C32 C33 Co3 69.5(2) . . ?
C32 C33 C29 107.3(4) . . ?
C32 C33 C38 127.0(4) . . ?
C38 C33 Co3 128.0(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2229(12) . ?
Co1 Cl2 2.2380(11) . ?
Co1 N1 1.970(3) . ?
Co1 N3 2.040(3) . ?
Co2 Cl3 2.2360(12) . ?
Co2 Cl4 2.2394(12) . ?
Co2 N2 1.962(3) . ?
Co2 N4 2.026(3) . ?
N1 C6 1.387(5) . ?
N1 C7 1.366(5) . ?
N2 C1 1.393(5) . ?
N2 C8 1.366(5) . ?
N3 C9 1.360(5) . ?
N3 C13 1.336(5) . ?
N4 C14 1.357(5) . ?
N4 C18 1.339(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C7 C8 1.395(5) . ?
C7 C9 1.484(5) . ?
C8 C14 1.491(5) . ?
C9 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
Co3 C19 2.047(4) . ?
Co3 C20 2.045(4) . ?
Co3 C21 2.044(4) . ?
Co3 C22 2.044(4) . ?
Co3 C23 2.040(4) . ?
Co3 C29 2.037(4) . ?
Co3 C30 2.045(4) . ?
Co3 C31 2.039(4) . ?
Co3 C32 2.052(4) . ?
Co3 C33 2.054(4) . ?
C19 C20 1.436(6) . ?
C19 C23 1.445(6) . ?
C19 C24 1.489(6) . ?
C20 C21 1.436(6) . ?
C20 C25 1.494(6) . ?
C21 C22 1.425(6) . ?
C21 C26 1.492(6) . ?
C22 C23 1.412(6) . ?
C22 C27 1.514(6) . ?
C23 C28 1.500(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.427(6) . ?
C29 C33 1.435(6) . ?
C29 C34 1.491(6) . ?
C30 C31 1.414(6) . ?
C30 C35 1.500(6) . ?
C31 C32 1.437(6) . ?
C31 C36 1.495(6) . ?
C32 C33 1.432(6) . ?
C32 C37 1.494(6) . ?
C33 C38 1.490(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
Co1 N1 C6 C1 -159.4(3) . . . . ?
Co1 N1 C6 C5 21.9(5) . . . . ?
Co1 N1 C7 C8 154.7(3) . . . . ?
Co1 N1 C7 C9 -27.5(4) . . . . ?
Co1 N3 C9 C7 -8.7(4) . . . . ?
Co1 N3 C9 C10 165.0(3) . . . . ?
Co1 N3 C13 C12 -165.9(3) . . . . ?
Co2 N2 C1 C2 8.2(5) . . . . ?
Co2 N2 C1 C6 -174.6(3) . . . . ?
Co2 N2 C8 C7 168.1(3) . . . . ?
Co2 N2 C8 C14 -16.9(4) . . . . ?
Co2 N4 C14 C8 -8.0(4) . . . . ?
Co2 N4 C14 C15 164.9(3) . . . . ?
Co2 N4 C18 C17 -165.6(3) . . . . ?
N1 C7 C8 N2 12.2(5) . . . . ?
N1 C7 C8 C14 -162.1(3) . . . . ?
N1 C7 C9 N3 23.7(4) . . . . ?
N1 C7 C9 C10 -149.7(4) . . . . ?
N2 C1 C2 C3 178.6(4) . . . . ?
N2 C1 C6 N1 1.9(5) . . . . ?
N2 C1 C6 C5 -179.3(3) . . . . ?
N2 C8 C14 N4 16.1(4) . . . . ?
N2 C8 C14 C15 -156.4(3) . . . . ?
N3 C9 C10 C11 3.3(6) . . . . ?
N4 C14 C15 C16 2.9(5) . . . . ?
C1 N2 C8 C7 -8.4(5) . . . . ?
C1 N2 C8 C14 166.6(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C1 C6 N1 179.1(4) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 N1 179.8(4) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C6 N1 C7 C8 -8.3(5) . . . . ?
C6 N1 C7 C9 169.4(3) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 N1 C6 C1 1.5(5) . . . . ?
C7 N1 C6 C5 -177.3(3) . . . . ?
C7 C8 C14 N4 -169.2(3) . . . . ?
C7 C8 C14 C15 18.3(6) . . . . ?
C7 C9 C10 C11 176.3(4) . . . . ?
C8 N2 C1 C2 -175.7(3) . . . . ?
C8 N2 C1 C6 1.5(5) . . . . ?
C8 C7 C9 N3 -158.7(4) . . . . ?
C8 C7 C9 C10 27.9(6) . . . . ?
C8 C14 C15 C16 174.9(3) . . . . ?
C9 N3 C13 C12 0.7(6) . . . . ?
C9 C7 C8 N2 -165.2(3) . . . . ?
C9 C7 C8 C14 20.6(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 -2.4(6) . . . . ?
C11 C12 C13 N3 2.2(6) . . . . ?
C13 N3 C9 C7 -177.2(3) . . . . ?
C13 N3 C9 C10 -3.5(5) . . . . ?
C14 N4 C18 C17 -0.8(6) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 N4 1.5(6) . . . . ?
C18 N4 C14 C8 -174.3(3) . . . . ?
C18 N4 C14 C15 -1.5(5) . . . . ?
Co3 C19 C20 C21 59.3(3) . . . . ?
Co3 C19 C20 C25 -122.0(4) . . . . ?
Co3 C19 C23 C22 -59.4(3) . . . . ?
Co3 C19 C23 C28 124.0(4) . . . . ?
Co3 C20 C21 C22 58.9(3) . . . . ?
Co3 C20 C21 C26 -124.2(4) . . . . ?
Co3 C21 C22 C23 58.9(3) . . . . ?
Co3 C21 C22 C27 -122.8(4) . . . . ?
Co3 C22 C23 C19 59.2(3) . . . . ?
Co3 C22 C23 C28 -124.2(4) . . . . ?
Co3 C29 C30 C31 -58.4(3) . . . . ?
Co3 C29 C30 C35 123.7(4) . . . . ?
Co3 C29 C33 C32 59.1(3) . . . . ?
Co3 C29 C33 C38 -122.3(4) . . . . ?
Co3 C30 C31 C32 -60.0(3) . . . . ?
Co3 C30 C31 C36 121.7(4) . . . . ?
Co3 C31 C32 C33 -58.8(3) . . . . ?
Co3 C31 C32 C37 123.2(4) . . . . ?
Co3 C32 C33 C29 -58.6(3) . . . . ?
Co3 C32 C33 C38 122.8(4) . . . . ?
C19 C20 C21 Co3 -59.4(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C19 C20 C21 C26 176.5(4) . . . . ?
C20 C19 C23 Co3 58.9(3) . . . . ?
C20 C19 C23 C22 -0.5(4) . . . . ?
C20 C19 C23 C28 -177.1(4) . . . . ?
C20 C21 C22 Co3 -58.8(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C22 C27 178.4(4) . . . . ?
C21 C22 C23 Co3 -58.9(3) . . . . ?
C21 C22 C23 C19 0.3(4) . . . . ?
C21 C22 C23 C28 176.9(4) . . . . ?
C23 C19 C20 Co3 -58.7(3) . . . . ?
C23 C19 C20 C21 0.6(4) . . . . ?
C23 C19 C20 C25 179.2(4) . . . . ?
C24 C19 C20 Co3 122.7(4) . . . . ?
C24 C19 C20 C21 -178.0(4) . . . . ?
C24 C19 C20 C25 0.6(7) . . . . ?
C24 C19 C23 Co3 -122.5(4) . . . . ?
C24 C19 C23 C22 178.1(4) . . . . ?
C24 C19 C23 C28 1.6(7) . . . . ?
C25 C20 C21 Co3 122.0(4) . . . . ?
C25 C20 C21 C22 -179.1(4) . . . . ?
C25 C20 C21 C26 -2.2(7) . . . . ?
C26 C21 C22 Co3 124.3(4) . . . . ?
C26 C21 C22 C23 -176.8(4) . . . . ?
C26 C21 C22 C27 1.5(7) . . . . ?
C27 C22 C23 Co3 122.8(4) . . . . ?
C27 C22 C23 C19 -178.0(4) . . . . ?
C27 C22 C23 C28 -1.4(7) . . . . ?
C29 C30 C31 Co3 58.3(3) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C29 C30 C31 C36 179.9(4) . . . . ?
C30 C29 C33 Co3 -59.8(3) . . . . ?
C30 C29 C33 C32 -0.7(4) . . . . ?
C30 C29 C33 C38 177.9(4) . . . . ?
C30 C31 C32 Co3 60.0(3) . . . . ?
C30 C31 C32 C33 1.3(4) . . . . ?
C30 C31 C32 C37 -176.8(4) . . . . ?
C31 C32 C33 Co3 58.3(3) . . . . ?
C31 C32 C33 C29 -0.3(4) . . . . ?
C31 C32 C33 C38 -178.9(4) . . . . ?
C33 C29 C30 Co3 60.0(3) . . . . ?
C33 C29 C30 C31 1.5(4) . . . . ?
C33 C29 C30 C35 -176.3(4) . . . . ?
C34 C29 C30 Co3 -122.4(4) . . . . ?
C34 C29 C30 C31 179.1(4) . . . . ?
C34 C29 C30 C35 1.3(7) . . . . ?
C34 C29 C33 Co3 122.6(4) . . . . ?
C34 C29 C33 C32 -178.3(4) . . . . ?
C34 C29 C33 C38 0.3(7) . . . . ?
C35 C30 C31 Co3 -123.8(4) . . . . ?
C35 C30 C31 C32 176.2(4) . . . . ?
C35 C30 C31 C36 -2.1(7) . . . . ?
C36 C31 C32 Co3 -121.6(4) . . . . ?
C36 C31 C32 C33 179.6(4) . . . . ?
C36 C31 C32 C37 1.6(7) . . . . ?
C37 C32 C33 Co3 -123.7(4) . . . . ?
C37 C32 C33 C29 177.7(4) . . . . ?
C37 C32 C33 C38 -1.0(7) . . . . ?
