#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012564.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_7012564
loop_
_publ_author_name
'Beckmann, Udo'
'Brooker, Sally'
'Depree, Craig V.'
'Ewing, Janna D.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Dicobalt(ii) complexes of a triazolate-containing Schiff-base
 macrocycle: synthesis, structure and magnetism
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1308
_journal_paper_doi               10.1039/b212131j
_journal_year                    2003
_chemical_formula_sum            'C23 H32.5 Cl2 Co2 N11.5'
_chemical_formula_weight         658.86
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.466(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.250(4)
_cell_length_b                   20.406(4)
_cell_length_c                   14.364(3)
_cell_measurement_temperature    168(2)
_cell_volume                     5662(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART area detector '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36288
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   Semi-empirical(SADABS)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.182(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+2.6679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                8967
_reflns_number_total             9372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212131j.txt
_cod_data_source_block           cobclcc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C23 H32.50 Cl2 Co2 N11.50'
_cod_database_code               7012564
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.772690(16) 0.369950(14) 0.10355(2) 0.02045(7) Uani 1 1 d . . .
Co2 Co 0.634436(16) 0.528925(14) 0.10309(2) 0.02149(7) Uani 1 1 d . . .
Cl1 Cl 0.76795(3) 0.34720(3) -0.05810(4) 0.02851(13) Uani 1 1 d . . .
Cl2 Cl 0.57790(3) 0.55882(3) -0.05376(4) 0.03023(13) Uani 1 1 d . . .
N1 N 0.78025(10) 0.47090(8) 0.10911(15) 0.0215(4) Uani 1 1 d . . .
N2 N 0.73702(11) 0.52041(9) 0.11360(15) 0.0214(4) Uani 1 1 d . . .
C3 C 0.77796(13) 0.57204(10) 0.15026(17) 0.0212(5) Uani 1 1 d . . .
N3 N 0.84550(10) 0.55959(9) 0.16939(15) 0.0242(4) Uani 1 1 d . . .
C5 C 0.84396(12) 0.49558(11) 0.14326(16) 0.0208(5) Uani 1 1 d . . .
C6 C 0.90147(12) 0.44837(11) 0.16358(16) 0.0217(5) Uani 1 1 d . . .
C7 C 0.97400(13) 0.47450(12) 0.18887(19) 0.0297(5) Uani 1 1 d . . .
H7A H 0.9988 0.4639 0.2570 0.036 Uiso 1 1 calc R . .
H7B H 0.9726 0.5222 0.1802 0.036 Uiso 1 1 calc R . .
H7C H 0.9980 0.4545 0.1460 0.036 Uiso 1 1 calc R . .
N4 N 0.88342(10) 0.38769(9) 0.16158(14) 0.0231(4) Uani 1 1 d . . .
C8 C 0.93842(13) 0.33772(12) 0.19600(19) 0.0308(5) Uani 1 1 d . . .
H8A H 0.9762 0.3557 0.2510 0.037 Uiso 1 1 calc R . .
H8B H 0.9580 0.3266 0.1426 0.037 Uiso 1 1 calc R . .
C9 C 0.90916(14) 0.27603(13) 0.2291(2) 0.0329(6) Uani 1 1 d . . .
H9A H 0.8807 0.2890 0.2714 0.039 Uiso 1 1 calc R . .
H9B H 0.9481 0.2491 0.2689 0.039 Uiso 1 1 calc R . .
C10 C 0.86437(15) 0.23359(12) 0.1444(2) 0.0349(6) Uani 1 1 d . . .
H10A H 0.8569 0.2580 0.0825 0.042 Uiso 1 1 calc R . .
H10B H 0.8902 0.1931 0.1400 0.042 Uiso 1 1 calc R . .
C11 C 0.79526(14) 0.21489(11) 0.15465(19) 0.0315(6) Uani 1 1 d . . .
H11A H 0.7736 0.1812 0.1054 0.038 Uiso 1 1 calc R . .
H11B H 0.8017 0.1959 0.2202 0.038 Uiso 1 1 calc R . .
N5 N 0.74898(11) 0.27292(9) 0.14124(14) 0.0232(4) Uani 1 1 d . . .
C12 C 0.68814(13) 0.26497(11) 0.14744(16) 0.0231(5) Uani 1 1 d . . .
C13 C 0.65785(15) 0.20165(12) 0.1706(2) 0.0339(6) Uani 1 1 d . . .
H13A H 0.6482 0.1723 0.1141 0.041 Uiso 1 1 calc R . .
H13B H 0.6148 0.2109 0.1860 0.041 Uiso 1 1 calc R . .
H13C H 0.6909 0.1807 0.2269 0.041 Uiso 1 1 calc R . .
N6 N 0.67024(11) 0.37738(9) 0.09720(16) 0.0228(4) Uani 1 1 d . . .
N7 N 0.62839(11) 0.42780(9) 0.10365(16) 0.0239(4) Uani 1 1 d . . .
C14 C 0.64532(12) 0.32493(11) 0.13192(16) 0.0221(5) Uani 1 1 d . . .
N8 N 0.58871(11) 0.33740(9) 0.15924(15) 0.0252(4) Uani 1 1 d . . .
C15 C 0.58143(12) 0.40243(11) 0.14162(17) 0.0226(5) Uani 1 1 d . . .
C16 C 0.53583(12) 0.44872(12) 0.17078(17) 0.0245(5) Uani 1 1 d . . .
C17 C 0.47532(13) 0.42175(13) 0.19770(19) 0.0316(5) Uani 1 1 d . . .
H17A H 0.4885 0.4147 0.2684 0.038 Uiso 1 1 calc R . .
H17B H 0.4611 0.3800 0.1639 0.038 Uiso 1 1 calc R . .
H17C H 0.4368 0.4529 0.1785 0.038 Uiso 1 1 calc R . .
N9 N 0.55482(11) 0.50921(10) 0.17322(14) 0.0256(4) Uani 1 1 d . . .
C18 C 0.51595(14) 0.55772(12) 0.2144(2) 0.0333(6) Uani 1 1 d . . .
H18A H 0.5042 0.5378 0.2702 0.040 Uiso 1 1 calc R . .
H18B H 0.4721 0.5692 0.1641 0.040 Uiso 1 1 calc R . .
C19 C 0.55803(15) 0.61942(12) 0.2481(2) 0.0337(6) Uani 1 1 d . . .
H19A H 0.6049 0.6067 0.2891 0.040 Uiso 1 1 calc R . .
H19B H 0.5362 0.6449 0.2896 0.040 Uiso 1 1 calc R . .
C20 C 0.56518(14) 0.66391(12) 0.16513(19) 0.0333(6) Uani 1 1 d . . .
H20A H 0.5448 0.6413 0.1021 0.040 Uiso 1 1 calc R . .
H20B H 0.5383 0.7046 0.1644 0.040 Uiso 1 1 calc R . .
C21 C 0.63851(14) 0.68185(12) 0.1742(2) 0.0321(6) Uani 1 1 d . . .
H21A H 0.6391 0.7158 0.1252 0.039 Uiso 1 1 calc R . .
H21B H 0.6608 0.7004 0.2398 0.039 Uiso 1 1 calc R . .
N10 N 0.67815(11) 0.62408(9) 0.15911(15) 0.0238(4) Uani 1 1 d . . .
C22 C 0.74282(13) 0.63159(11) 0.16945(16) 0.0218(5) Uani 1 1 d . . .
C23 C 0.78367(14) 0.69376(12) 0.19902(19) 0.0307(6) Uani 1 1 d . . .
H23A H 0.7592 0.7301 0.1585 0.037 Uiso 1 1 calc R . .
H23B H 0.8295 0.6885 0.1901 0.037 Uiso 1 1 calc R . .
H23C H 0.7889 0.7032 0.2678 0.037 Uiso 1 1 calc R . .
Co3 Co 0.265739(16) 0.519677(14) -0.00664(2) 0.02185(7) Uani 1 1 d . . .
Co4 Co 0.104474(16) 0.381442(14) -0.01704(2) 0.02010(7) Uani 1 1 d . . .
Cl3 Cl 0.32346(3) 0.54576(3) 0.15235(4) 0.02990(13) Uani 1 1 d . . .
Cl4 Cl 0.11158(3) 0.35388(3) 0.14361(4) 0.02961(13) Uani 1 1 d . . .
N31 N 0.25503(10) 0.41957(9) -0.01720(15) 0.0232(4) Uani 1 1 d . . .
N32 N 0.20608(11) 0.37545(9) -0.01520(16) 0.0234(4) Uani 1 1 d . . .
C33 C 0.22358(12) 0.31965(11) -0.05041(17) 0.0230(5) Uani 1 1 d . . .
N33 N 0.28241(11) 0.32393(9) -0.07511(15) 0.0263(4) Uani 1 1 d . . .
C35 C 0.29929(12) 0.38730(11) -0.05397(17) 0.0222(5) Uani 1 1 d . . .
C36 C 0.35601(12) 0.42652(12) -0.07013(17) 0.0251(5) Uani 1 1 d . . .
C37 C 0.41233(14) 0.39189(13) -0.0978(2) 0.0330(6) Uani 1 1 d . . .
H37A H 0.4091 0.4023 -0.1657 0.040 Uiso 1 1 calc R . .
H37B H 0.4075 0.3445 -0.0911 0.040 Uiso 1 1 calc R . .
H37C H 0.4574 0.4061 -0.0549 0.040 Uiso 1 1 calc R . .
N34 N 0.35077(11) 0.48855(10) -0.05831(15) 0.0256(4) Uani 1 1 d . . .
C38 C 0.40639(14) 0.53179(13) -0.0703(2) 0.0335(6) Uani 1 1 d . . .
H38A H 0.4135 0.5233 -0.1344 0.040 Uiso 1 1 calc R . .
H38B H 0.4502 0.5217 -0.0189 0.040 Uiso 1 1 calc R . .
C39 C 0.38849(14) 0.60296(12) -0.06373(19) 0.0335(6) Uani 1 1 d . . .
H39A H 0.4298 0.6299 -0.0603 0.040 Uiso 1 1 calc R . .
H39B H 0.3764 0.6100 -0.0026 0.040 Uiso 1 1 calc R . .
C40 C 0.32797(15) 0.62650(13) -0.1504(2) 0.0348(6) Uani 1 1 d . . .
H40A H 0.3462 0.6565 -0.1908 0.042 Uiso 1 1 calc R . .
H40B H 0.3077 0.5882 -0.1912 0.042 Uiso 1 1 calc R . .
C41 C 0.27116(14) 0.66138(12) -0.12105(19) 0.0316(6) Uani 1 1 d . . .
H41A H 0.2919 0.6953 -0.0717 0.038 Uiso 1 1 calc R . .
H41B H 0.2396 0.6834 -0.1788 0.038 Uiso 1 1 calc R . .
N35 N 0.23119(11) 0.61463(9) -0.08029(14) 0.0251(4) Uani 1 1 d . . .
C42 C 0.17039(13) 0.63262(11) -0.08043(17) 0.0229(5) Uani 1 1 d . . .
C43 C 0.13725(14) 0.69831(11) -0.11087(18) 0.0290(5) Uani 1 1 d . . .
H43A H 0.1703 0.7331 -0.0816 0.035 Uiso 1 1 calc R . .
H43B H 0.0961 0.7026 -0.0887 0.035 Uiso 1 1 calc R . .
H43C H 0.1237 0.7020 -0.1821 0.035 Uiso 1 1 calc R . .
N37 N 0.11307(10) 0.48270(9) -0.00940(15) 0.0210(4) Uani 1 1 d . . .
C44 C 0.12950(12) 0.58079(10) -0.05223(16) 0.0205(5) Uani 1 1 d . . .
N38 N 0.06026(10) 0.57743(9) -0.07068(14) 0.0227(4) Uani 1 1 d . . .
C45 C 0.05347(12) 0.51482(11) -0.04460(16) 0.0207(5) Uani 1 1 d . . .
C46 C -0.01031(13) 0.47595(11) -0.06204(16) 0.0221(5) Uani 1 1 d . . .
C47 C -0.07817(13) 0.51091(13) -0.08489(19) 0.0303(5) Uani 1 1 d . . .
H47A H -0.1109 0.4911 -0.1426 0.036 Uiso 1 1 calc R . .
H47B H -0.0716 0.5572 -0.0978 0.036 Uiso 1 1 calc R . .
H47C H -0.0965 0.5073 -0.0292 0.036 Uiso 1 1 calc R . .
N39 N -0.00114(10) 0.41319(9) -0.05752(14) 0.0214(4) Uani 1 1 d . . .
C48 C -0.06219(13) 0.37083(11) -0.07217(19) 0.0277(5) Uani 1 1 d . . .
H48A H -0.0944 0.3781 -0.1384 0.033 Uiso 1 1 calc R . .
H48B H -0.0867 0.3826 -0.0243 0.033 Uiso 1 1 calc R . .
C49 C -0.04147(13) 0.29858(11) -0.06002(18) 0.0294(5) Uani 1 1 d . . .
H49A H -0.0821 0.2724 -0.0575 0.035 Uiso 1 1 calc R . .
H49B H -0.0050 0.2929 0.0031 0.035 Uiso 1 1 calc R . .
C50 C -0.01465(14) 0.27160(13) -0.1423(2) 0.0308(6) Uani 1 1 d . . .
H50A H -0.0496 0.2412 -0.1829 0.037 Uiso 1 1 calc R . .
H50B H -0.0096 0.3085 -0.1844 0.037 Uiso 1 1 calc R . .
C51 C 0.05410(13) 0.23592(11) -0.10626(19) 0.0306(5) Uani 1 1 d . . .
H51A H 0.0535 0.2062 -0.0520 0.037 Uiso 1 1 calc R . .
H51B H 0.0614 0.2091 -0.1597 0.037 Uiso 1 1 calc R . .
N40 N 0.11123(10) 0.28361(9) -0.07228(14) 0.0233(4) Uani 1 1 d . . .
C52 C 0.17185(13) 0.26626(11) -0.07240(17) 0.0239(5) Uani 1 1 d . . .
C53 C 0.19429(15) 0.19975(11) -0.0958(2) 0.0328(6) Uani 1 1 d . . .
H53A H 0.1852 0.1673 -0.0509 0.039 Uiso 1 1 calc R . .
H53B H 0.2439 0.2005 -0.0889 0.039 Uiso 1 1 calc R . .
H53C H 0.1684 0.1880 -0.1631 0.039 Uiso 1 1 calc R . .
N36 N 0.16243(11) 0.52557(9) -0.01462(15) 0.0214(4) Uani 1 1 d . . .
N100 N 0.78194(14) 0.39588(12) 0.2867(2) 0.0460(6) Uani 1 1 d D . .
C100 C 0.75761(14) 0.43465(13) 0.32340(19) 0.0321(6) Uani 1 1 d D . .
C101 C 0.7248(2) 0.48550(18) 0.3652(3) 0.0570(10) Uani 1 1 d D . .
H10C H 0.7541 0.5247 0.3780 0.068 Uiso 1 1 calc R . .
H10D H 0.7187 0.4697 0.4265 0.068 Uiso 1 1 calc R . .
H10E H 0.6796 0.4963 0.3193 0.068 Uiso 1 1 calc R . .
N110 N 0.09470(13) 0.41111(12) -0.1974(2) 0.0425(6) Uani 1 1 d . . .
C110 C 0.12794(15) 0.44287(13) -0.2305(2) 0.0328(6) Uani 1 1 d . . .
C111 C 0.17401(18) 0.48384(15) -0.2673(2) 0.0448(7) Uani 1 1 d . . .
H11C H 0.2090 0.5040 -0.2123 0.054 Uiso 1 1 calc R . .
H11D H 0.1469 0.5182 -0.3096 0.054 Uiso 1 1 calc R . .
H11E H 0.1969 0.4567 -0.3048 0.054 Uiso 1 1 calc R . .
N120 N 0.4999(4) 0.2405(4) -0.0260(7) 0.122(3) Uani 0.58 1 d PD A 1
C120 C 0.4631(5) 0.2157(4) 0.0098(7) 0.085(3) Uani 0.58 1 d PD A 1
C121 C 0.4042(6) 0.1806(5) 0.0228(8) 0.106(3) Uani 0.58 1 d PD A 1
H12A H 0.3819 0.1552 -0.0361 0.127 Uiso 0.58 1 calc PR A 1
H12B H 0.3710 0.2120 0.0346 0.127 Uiso 0.58 1 calc PR A 1
H12C H 0.4200 0.1510 0.0788 0.127 Uiso 0.58 1 calc PR A 1
N130 N 0.4088(6) 0.2737(5) 0.1114(8) 0.124(5) Uani 0.42 1 d PD B 2
C130 C 0.4253(7) 0.2272(6) 0.0754(8) 0.080(3) Uani 0.42 1 d PD B 2
C131 C 0.4638(9) 0.1670(6) 0.0773(13) 0.118(6) Uani 0.42 1 d PD B 2
H13D H 0.4729 0.1462 0.1414 0.142 Uiso 0.42 1 calc PR B 2
H13E H 0.5078 0.1770 0.0652 0.142 Uiso 0.42 1 calc PR B 2
H13F H 0.4367 0.1372 0.0267 0.142 Uiso 0.42 1 calc PR B 2
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'
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'
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
N6 Co1 N1 89.44(8) . . y
N6 Co1 N5 77.27(8) . . y
N1 Co1 N5 158.52(8) . . y
N6 Co1 N4 156.30(8) . . y
N1 Co1 N4 76.31(7) . . y
N5 Co1 N4 109.88(7) . . y
N6 Co1 Cl1 103.31(6) . . y
N1 Co1 Cl1 102.51(6) . . y
N5 Co1 Cl1 96.99(5) . . y
N4 Co1 Cl1 98.27(6) . . y
N2 Co2 N7 88.57(8) . . y
N2 Co2 N9 145.72(8) . . y
N7 Co2 N9 76.18(8) . . y
N2 Co2 N10 75.99(8) . . y
N7 Co2 N10 154.63(8) . . y
N9 Co2 N10 105.54(8) . . y
N2 Co2 Cl2 107.04(6) . . y
N7 Co2 Cl2 104.94(6) . . y
N9 Co2 Cl2 106.50(6) . . y
N10 Co2 Cl2 98.84(6) . . y
C5 N1 N2 105.62(18) . . ?
C5 N1 Co1 116.30(15) . . ?
N2 N1 Co1 134.92(16) . . y
C3 N2 N1 105.79(19) . . ?
C3 N2 Co2 117.08(15) . . ?
N1 N2 Co2 135.94(15) . . y
N3 C3 N2 113.82(19) . . ?
N3 C3 C22 129.8(2) . . ?
N2 C3 C22 116.3(2) . . ?
C3 N3 C5 100.90(18) . . ?
N1 C5 N3 113.9(2) . . ?
N1 C5 C6 116.5(2) . . ?
N3 C5 C6 128.6(2) . . ?
N4 C6 C5 115.0(2) . . ?
N4 C6 C7 126.7(2) . . ?
C5 C6 C7 118.3(2) . . ?
C6 N4 C8 118.3(2) . . ?
C6 N4 Co1 114.91(15) . . ?
C8 N4 Co1 126.78(15) . . ?
N4 C8 C9 110.4(2) . . ?
C8 C9 C10 114.0(2) . . ?
C11 C10 C9 114.1(2) . . ?
N5 C11 C10 110.8(2) . . ?
C12 N5 C11 118.4(2) . . ?
C12 N5 Co1 115.50(15) . . ?
C11 N5 Co1 126.01(16) . . ?
N5 C12 C14 114.9(2) . . ?
N5 C12 C13 126.2(2) . . ?
C14 C12 C13 118.9(2) . . ?
C14 N6 N7 105.5(2) . . ?
C14 N6 Co1 114.33(16) . . ?
N7 N6 Co1 134.23(15) . . ?
C15 N7 N6 105.70(18) . . ?
C15 N7 Co2 116.05(16) . . ?
N6 N7 Co2 136.00(16) . . ?
N6 C14 N8 114.0(2) . . ?
N6 C14 C12 116.6(2) . . ?
N8 C14 C12 128.8(2) . . ?
C14 N8 C15 100.73(19) . . ?
N7 C15 N8 114.0(2) . . ?
N7 C15 C16 117.0(2) . . ?
N8 C15 C16 128.4(2) . . ?
N9 C16 C15 114.6(2) . . ?
N9 C16 C17 127.3(2) . . ?
C15 C16 C17 118.1(2) . . ?
C16 N9 C18 117.2(2) . . ?
C16 N9 Co2 114.82(16) . . ?
C18 N9 Co2 127.72(16) . . ?
N9 C18 C19 111.4(2) . . ?
C18 C19 C20 114.6(2) . . ?
C21 C20 C19 113.5(2) . . ?
N10 C21 C20 111.1(2) . . ?
C22 N10 C21 117.9(2) . . ?
C22 N10 Co2 115.83(15) . . ?
C21 N10 Co2 125.80(17) . . ?
N10 C22 C3 114.4(2) . . ?
N10 C22 C23 126.1(2) . . ?
C3 C22 C23 119.5(2) . . ?
N31 Co3 N36 88.34(7) . . y
N31 Co3 N34 76.13(8) . . y
N36 Co3 N34 153.54(8) . . y
N31 Co3 N35 145.29(8) . . y
N36 Co3 N35 75.72(7) . . y
N34 Co3 N35 105.20(8) . . y
N31 Co3 Cl3 108.36(6) . . y
N36 Co3 Cl3 104.29(6) . . y
N34 Co3 Cl3 100.91(6) . . y
N35 Co3 Cl3 105.41(5) . . y
N32 Co4 N37 89.47(7) . . y
N32 Co4 N39 159.52(8) . . y
N37 Co4 N39 76.94(7) . . y
N32 Co4 N40 77.10(7) . . y
N37 Co4 N40 157.44(8) . . y
N39 Co4 N40 110.30(7) . . y
N32 Co4 Cl4 102.03(6) . . y
N37 Co4 Cl4 102.02(6) . . y
N39 Co4 Cl4 95.82(5) . . y
N40 Co4 Cl4 98.50(6) . . y
C35 N31 N32 105.27(18) . . ?
C35 N31 Co3 116.67(16) . . ?
N32 N31 Co3 136.51(15) . . y
C33 N32 N31 106.3(2) . . ?
C33 N32 Co4 115.12(16) . . ?
N31 N32 Co4 134.55(15) . . y
N32 C33 N33 113.7(2) . . ?
N32 C33 C52 117.2(2) . . ?
N33 C33 C52 128.2(2) . . ?
C33 N33 C35 100.82(19) . . ?
N31 C35 N33 113.9(2) . . ?
N31 C35 C36 116.1(2) . . ?
N33 C35 C36 129.9(2) . . ?
N34 C36 C35 114.5(2) . . ?
N34 C36 C37 126.9(2) . . ?
C35 C36 C37 118.6(2) . . ?
C36 N34 C38 118.4(2) . . ?
C36 N34 Co3 116.09(16) . . ?
C38 N34 Co3 125.16(16) . . ?
N34 C38 C39 111.2(2) . . ?
C38 C39 C40 113.5(2) . . ?
C41 C40 C39 114.1(2) . . ?
N35 C41 C40 111.0(2) . . ?
C42 N35 C41 116.9(2) . . ?
C42 N35 Co3 114.55(15) . . ?
C41 N35 Co3 128.31(17) . . ?
N35 C42 C44 114.3(2) . . ?
N35 C42 C43 126.8(2) . . ?
C44 C42 C43 118.8(2) . . ?
C45 N37 N36 105.20(18) . . ?
C45 N37 Co4 114.70(15) . . ?
N36 N37 Co4 134.10(16) . . ?
N36 C44 N38 113.5(2) . . ?
N36 C44 C42 117.6(2) . . ?
N38 C44 C42 128.3(2) . . ?
C44 N38 C45 100.38(18) . . ?
N37 C45 N38 114.5(2) . . ?
N37 C45 C46 116.6(2) . . ?
N38 C45 C46 128.3(2) . . ?
N39 C46 C45 114.8(2) . . ?
N39 C46 C47 126.3(2) . . ?
C45 C46 C47 118.8(2) . . ?
C46 N39 C48 118.2(2) . . ?
C46 N39 Co4 115.46(16) . . ?
C48 N39 Co4 126.10(15) . . ?
N39 C48 C49 111.1(2) . . ?
C48 C49 C50 113.9(2) . . ?
C51 C50 C49 114.1(2) . . ?
N40 C51 C50 110.11(19) . . ?
C52 N40 C51 118.3(2) . . ?
C52 N40 Co4 114.95(15) . . ?
C51 N40 Co4 126.73(16) . . ?
N40 C52 C33 114.5(2) . . ?
N40 C52 C53 127.3(2) . . ?
C33 C52 C53 118.1(2) . . ?
C44 N36 N37 106.3(2) . . ?
C44 N36 Co3 116.45(16) . . ?
N37 N36 Co3 135.70(15) . . ?
N100 C100 C101 177.0(3) . . ?
N110 C110 C111 176.5(3) . . ?
N120 C120 C121 161.7(12) . . ?
N130 C130 C131 153.7(14) . . ?
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 N6 2.055(2) . y
Co1 N1 2.0654(18) . y
Co1 N5 2.1448(19) . y
Co1 N4 2.175(2) . y
Co1 Cl1 2.3415(8) . y
Co2 N2 2.044(2) . y
Co2 N7 2.0674(19) . y
Co2 N9 2.180(2) . y
Co2 N10 2.185(2) . y
Co2 Cl2 2.2827(8) . y
N1 C5 1.334(3) . ?
N1 N2 1.351(3) . ?
N2 C3 1.346(3) . ?
C3 N3 1.336(3) . ?
C3 C22 1.475(3) . ?
N3 C5 1.357(3) . ?
C5 C6 1.472(3) . ?
C6 N4 1.289(3) . ?
C6 C7 1.501(3) . ?
N4 C8 1.481(3) . ?
C8 C9 1.527(4) . ?
C9 C10 1.546(4) . ?
C10 C11 1.500(4) . ?
C11 N5 1.486(3) . ?
N5 C12 1.272(3) . ?
C12 C14 1.477(3) . ?
C12 C13 1.510(3) . ?
N6 C14 1.342(3) . ?
N6 N7 1.354(3) . ?
N7 C15 1.335(3) . ?
C14 N8 1.343(3) . ?
N8 C15 1.351(3) . ?
C15 C16 1.467(3) . ?
C16 N9 1.290(3) . ?
C16 C17 1.496(3) . ?
N9 C18 1.493(3) . ?
C18 C19 1.516(4) . ?
C19 C20 1.539(4) . ?
C20 C21 1.497(4) . ?
C21 N10 1.478(3) . ?
N10 C22 1.282(3) . ?
C22 C23 1.504(3) . ?
Co3 N31 2.0550(19) . y
Co3 N36 2.064(2) . y
Co3 N34 2.165(2) . y
Co3 N35 2.218(2) . y
Co3 Cl3 2.2941(8) . y
Co4 N32 2.053(2) . y
Co4 N37 2.0738(18) . y
Co4 N39 2.141(2) . y
Co4 N40 2.1678(19) . y
Co4 Cl4 2.3373(8) . y
N31 C35 1.342(3) . ?
N31 N32 1.346(3) . ?
N32 C33 1.336(3) . ?
C33 N33 1.344(3) . ?
C33 C52 1.478(3) . ?
N33 C35 1.349(3) . ?
C35 C36 1.474(3) . ?
C36 N34 1.286(3) . ?
C36 C37 1.494(3) . ?
N34 C38 1.481(3) . ?
C38 C39 1.507(4) . ?
C39 C40 1.538(4) . ?
C40 C41 1.516(4) . ?
C41 N35 1.481(3) . ?
N35 C42 1.284(3) . ?
C42 C44 1.473(3) . ?
C42 C43 1.504(3) . ?
N37 C45 1.333(3) . ?
N37 N36 1.347(3) . ?
C44 N36 1.338(3) . ?
C44 N38 1.348(3) . ?
N38 C45 1.350(3) . ?
C45 C46 1.472(3) . ?
C46 N39 1.293(3) . ?
C46 C47 1.495(3) . ?
N39 C48 1.471(3) . ?
C48 C49 1.528(3) . ?
C49 C50 1.543(4) . ?
C50 C51 1.518(4) . ?
C51 N40 1.478(3) . ?
N40 C52 1.278(3) . ?
C52 C53 1.501(3) . ?
N100 C100 1.141(4) . ?
C100 C101 1.455(4) . ?
N110 C110 1.137(4) . ?
C110 C111 1.465(4) . ?
N120 C120 1.141(9) . ?
C120 C121 1.451(9) . ?
N130 C130 1.176(10) . ?
C130 C131 1.450(10) . ?
