#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:01:05 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702384.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_7702384
loop_
_publ_author_name
'Pleus, Rainer J.'
'Waden, Harald'
'Saak, Wolfgang'
'Haase, Detlev'
'Pohl, Siegfried'
_publ_section_title
;
 Preparation of the first sulfur-containing cobalt and nickel complexes
 stabilised by the macrocyclic cyclam ligand; observation of S--H bond
 activation
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2601
_journal_paper_doi               10.1039/a902015b
_journal_year                    1999
_chemical_formula_sum            'C23 H55 Cl4 Co2 N9 O9'
_chemical_formula_weight         861.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.031(2)
_cell_length_b                   14.9240(10)
_cell_length_c                   17.683(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      14.2
_cell_volume                     3733.6(7)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_molecular_graphics    'SHELXTL-PC (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PC (Siemens, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens STOE AED2 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 1.55 - 1.70, scan ratio 2theta:omega = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6109
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_time  45
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.5941
_exptl_absorpt_correction_T_min  0.4850
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.170
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.472
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_obs          0.0784
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0807P)²+20.7879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2837
_refine_ls_wR_factor_obs         0.1880
_reflns_number_observed          4188
_reflns_number_total             5837
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902015b.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+20.7879P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+20.7879P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.25377(7) 0.25559(6) -0.00080(6) 0.0375(3) Uani 1 d . .
Co2 Co 0.0000 0.5000 0.0000 0.0376(4) Uani 1 d S .
Co3 Co 0.5000 0.0000 0.0000 0.0315(4) Uani 1 d S .
Cl1 Cl 0.38084(13) 0.12982(13) 0.00263(12) 0.0457(5) Uani 1 d . .
Cl2 Cl 0.12280(13) 0.37505(13) -0.00732(13) 0.0491(5) Uani 1 d . .
N1 N 0.2987(5) 0.3386(4) -0.0678(4) 0.047(2) Uani 1 d . .
H1 H 0.2646(5) 0.3898(4) -0.0715(4) 0.056 Uiso 1 calc R .
N2 N 0.3320(5) 0.3124(5) 0.1012(4) 0.050(2) Uani 1 d . .
H2 H 0.3002(5) 0.3627(5) 0.1064(4) 0.060 Uiso 1 calc R .
N3 N 0.2109(5) 0.1729(4) 0.0667(4) 0.048(2) Uani 1 d . .
H3 H 0.2476(5) 0.1231(4) 0.0724(4) 0.058 Uiso 1 calc R .
N4 N 0.1778(5) 0.1983(4) -0.1047(4) 0.050(2) Uani 1 d . .
H4 H 0.2125(5) 0.1507(4) -0.1108(4) 0.059 Uiso 1 calc R .
C1 C 0.3989(6) 0.3666(6) -0.0393(7) 0.065(3) Uani 1 d . .
H1A H 0.4086(6) 0.4105(6) -0.0763(7) 0.078 Uiso 1 calc R .
H1B H 0.4384(6) 0.3152(6) -0.0390(7) 0.078 Uiso 1 calc R .
C2 C 0.4280(7) 0.4064(7) 0.0436(7) 0.071(3) Uani 1 d . .
H2A H 0.4907(7) 0.4319(7) 0.0560(7) 0.086 Uiso 1 calc R .
H2B H 0.3851(7) 0.4551(7) 0.0433(7) 0.086 Uiso 1 calc R .
C3 C 0.4292(6) 0.3423(6) 0.1094(6) 0.063(3) Uani 1 d . .
H3A H 0.4674(6) 0.2905(6) 0.1074(6) 0.075 Uiso 1 calc R .
H3B H 0.4578(6) 0.3712(6) 0.1611(6) 0.075 Uiso 1 calc R .
C4 C 0.3317(7) 0.2518(7) 0.1685(5) 0.067(3) Uani 1 d . .
H4A H 0.3784(7) 0.2048(7) 0.1755(5) 0.080 Uiso 1 calc R .
H4B H 0.3472(7) 0.2855(7) 0.2182(5) 0.080 Uiso 1 calc R .
C5 C 0.2353(8) 0.2117(6) 0.1481(6) 0.067(3) Uani 1 d . .
H5A H 0.2351(8) 0.1655(6) 0.1866(6) 0.080 Uiso 1 calc R .
H5B H 0.1897(8) 0.2574(6) 0.1490(6) 0.080 Uiso 1 calc R .
C6 C 0.1110(7) 0.1403(7) 0.0349(7) 0.073(3) Uani 1 d . .
H6A H 0.0684(7) 0.1903(7) 0.0307(7) 0.088 Uiso 1 calc R .
H6B H 0.1006(7) 0.0973(7) 0.0722(7) 0.088 Uiso 1 calc R .
C7 C 0.0890(7) 0.0971(7) -0.0462(7) 0.073(3) Uani 1 d . .
H7A H 0.1374(7) 0.0529(7) -0.0433(7) 0.087 Uiso 1 calc R .
H7B H 0.0292(7) 0.0658(7) -0.0593(7) 0.087 Uiso 1 calc R .
C8 C 0.0836(6) 0.1618(6) -0.1124(6) 0.064(3) Uani 1 d . .
H8A H 0.0574(6) 0.1316(6) -0.1638(6) 0.076 Uiso 1 calc R .
H8B H 0.0416(6) 0.2106(6) -0.1112(6) 0.076 Uiso 1 calc R .
C9 C 0.1762(7) 0.2625(6) -0.1696(5) 0.058(2) Uani 1 d . .
H9A H 0.1589(7) 0.2316(6) -0.2208(5) 0.069 Uiso 1 calc R .
H9B H 0.1299(7) 0.3092(6) -0.1735(5) 0.069 Uiso 1 calc R .
C10 C 0.2702(7) 0.3019(6) -0.1503(5) 0.059(2) Uani 1 d . .
H10A H 0.2691(7) 0.3493(6) -0.1882(5) 0.071 Uiso 1 calc R .
H10B H 0.3150(7) 0.2566(6) -0.1537(5) 0.071 Uiso 1 calc R .
N5 N 0.0282(6) 0.5584(5) -0.0891(5) 0.065(2) Uani 1 d . .
H5 H 0.0737(6) 0.5237(5) -0.0977(5) 0.078 Uiso 1 calc R 1
N6 N 0.1059(5) 0.5575(5) 0.0831(5) 0.063(2) Uani 1 d . .
H6 H 0.1586(5) 0.5257(5) 0.0860(5) 0.076 Uiso 1 calc R 1
C11A C 0.0789(16) 0.6578(12) -0.0628(14) 0.051(5) Uiso 0.50 d P 1
H11A H 0.1026(16) 0.6779(12) -0.1046(14) 0.061 Uiso 0.50 calc PR 1
H11B H 0.0307(16) 0.7001(12) -0.0607(14) 0.061 Uiso 0.50 calc PR 1
C12A C 0.1593(15) 0.6611(15) 0.0169(15) 0.064(6) Uiso 0.50 d P 1
H12A H 0.2065(15) 0.6171(15) 0.0159(15) 0.076 Uiso 0.50 calc PR 1
H12B H 0.1887(15) 0.7197(15) 0.0227(15) 0.076 Uiso 0.50 calc PR 1
C13A C 0.1306(16) 0.6436(16) 0.0887(15) 0.068(7) Uiso 0.50 d P 1
H13A H 0.1828(16) 0.6548(16) 0.1380(15) 0.082 Uiso 0.50 calc PR 1
H13B H 0.0778(16) 0.6814(16) 0.0879(15) 0.082 Uiso 0.50 calc PR 1
C11B C 0.0482(12) 0.6438(11) -0.0967(11) 0.041(4) Uiso 0.50 d P 2
H11C H -0.0040(12) 0.6818(11) -0.0965(11) 0.049 Uiso 0.50 calc PR 2
H11D H 0.0602(12) 0.6532(11) -0.1467(11) 0.049 Uiso 0.50 calc PR 2
C12B C 0.1370(14) 0.6654(11) -0.0246(12) 0.041(4) Uiso 0.50 d P 2
H12C H 0.1870(14) 0.6249(11) -0.0257(12) 0.049 Uiso 0.50 calc PR 2
H12D H 0.1572(14) 0.7257(11) -0.0312(12) 0.049 Uiso 0.50 calc PR 2
C13B C 0.1265(13) 0.6590(12) 0.0567(12) 0.042(4) Uiso 0.50 d P 2
H13C H 0.0751(13) 0.6978(12) 0.0575(12) 0.051 Uiso 0.50 calc PR 2
H13D H 0.1839(13) 0.6814(12) 0.0965(12) 0.051 Uiso 0.50 calc PR 2
C14 C 0.0927(9) 0.5474(10) 0.1611(7) 0.096(4) Uani 1 d . .
H14A H 0.0471(9) 0.5906(10) 0.1667(7) 0.115 Uiso 1 calc R .
H14B H 0.1520(9) 0.5562(10) 0.2046(7) 0.115 Uiso 1 calc R .
C15 C 0.0575(9) 0.4547(10) 0.1624(6) 0.092(4) Uani 1 d . .
H15A H 0.0414(9) 0.4453(10) 0.2105(6) 0.110 Uiso 1 calc R .
H15B H 0.1061(9) 0.4119(10) 0.1624(6) 0.110 Uiso 1 calc R .
N7 N 0.5787(4) 0.0806(4) -0.0402(4) 0.044(2) Uani 1 d . .
H7 H 0.6291(4) 0.0473(4) -0.0410(4) 0.053 Uiso 1 calc R .
N8 N 0.5775(4) 0.0181(4) 0.1135(4) 0.044(2) Uani 1 d . .
H8 H 0.6272(4) -0.0202(4) 0.1230(4) 0.053 Uiso 1 calc R .
C16 C 0.6184(6) 0.1620(6) 0.0059(6) 0.056(2) Uani 1 d . .
H16A H 0.5673(6) 0.2016(6) 0.0060(6) 0.068 Uiso 1 calc R .
H16B H 0.6570(6) 0.1933(6) -0.0199(6) 0.068 Uiso 1 calc R .
C17 C 0.6770(7) 0.1402(6) 0.0903(7) 0.071(3) Uani 1 d . .
H17A H 0.7115(7) 0.1934(6) 0.1155(7) 0.085 Uiso 1 calc R .
H17B H 0.7229(7) 0.0948(6) 0.0897(7) 0.085 Uiso 1 calc R .
C18 C 0.6195(7) 0.1068(6) 0.1401(6) 0.064(3) Uani 1 d . .
H18A H 0.6598(7) 0.1033(6) 0.1959(6) 0.077 Uiso 1 calc R .
H18B H 0.5695(7) 0.1494(6) 0.1364(6) 0.077 Uiso 1 calc R .
C19 C 0.5238(6) -0.0143(6) 0.1634(5) 0.054(2) Uani 1 d . .
H19A H 0.4768(6) 0.0295(6) 0.1649(5) 0.065 Uiso 1 calc R .
H19B H 0.5657(6) -0.0251(6) 0.2179(5) 0.065 Uiso 1 calc R .
C20 C 0.4766(6) -0.1004(6) 0.1258(5) 0.055(2) Uani 1 d . .
H20A H 0.5237(6) -0.1460(6) 0.1291(5) 0.066 Uiso 1 calc R .
H20B H 0.4351(6) -0.1220(6) 0.1535(5) 0.066 Uiso 1 calc R .
O1 O 0.3156(7) 0.5173(8) 0.1543(7) 0.120(4) Uani 1 d . .
N9 N 0.4461(9) 0.5984(7) 0.2240(7) 0.093(3) Uani 1 d . .
C21 C 0.3833(13) 0.5277(10) 0.2124(10) 0.112(5) Uani 1 d . .
H21 H 0.3949(13) 0.4854(10) 0.2532(10) 0.134 Uiso 1 calc R .
C22 C 0.4251(16) 0.6590(14) 0.1624(15) 0.221(13) Uani 1 d . .
H22A H 0.4721(16) 0.7055(14) 0.1754(15) 0.331 Uiso 1 calc R .
H22B H 0.3642(16) 0.6849(14) 0.1546(15) 0.331 Uiso 1 calc R .
H22C H 0.4243(16) 0.6293(14) 0.1140(15) 0.331 Uiso 1 calc R .
C23 C 0.5296(15) 0.6050(15) 0.2949(14) 0.183(9) Uani 1 d . .
H23A H 0.5307(15) 0.5560(15) 0.3304(14) 0.274 Uiso 1 calc R .
H23B H 0.5285(15) 0.6606(15) 0.3219(14) 0.274 Uiso 1 calc R .
H23C H 0.5850(15) 0.6028(15) 0.2796(14) 0.274 Uiso 1 calc R .
Cl3 Cl 0.7811(2) 0.0953(2) -0.1299(2) 0.0645(7) Uani 1 d . .
O2A O 0.7241(11) 0.0176(11) -0.1259(10) 0.070(4) Uiso 0.50 d P 1
O3A O 0.8393(18) 0.1180(17) -0.0503(15) 0.134(8) Uiso 0.50 d P 1
O4A O 0.7224(12) 0.1572(12) -0.1903(11) 0.080(5) Uiso 0.50 d P 1
O5A O 0.8484(20) 0.0639(19) -0.1630(17) 0.152(10) Uiso 0.50 d P 1
O2B O 0.7355(14) 0.0108(13) -0.1570(12) 0.094(6) Uiso 0.50 d P 2
O3B O 0.7908(14) 0.1099(12) -0.0477(11) 0.092(5) Uiso 0.50 d P 2
O4B O 0.7227(12) 0.1724(11) -0.1574(11) 0.077(5) Uiso 0.50 d P 2
O5B O 0.8669(12) 0.1082(12) -0.1405(10) 0.084(5) Uiso 0.50 d P 2
Cl4 Cl 0.7375(2) 0.4139(2) 0.1880(2) 0.0736(7) Uani 1 d . .
O6A O 0.8070(9) 0.3371(9) 0.2087(9) 0.058(3) Uiso 0.50 d P 1
O7A O 0.7923(13) 0.4819(12) 0.1562(11) 0.056(5) Uiso 0.50 d P 1
O8A O 0.6562(13) 0.3674(13) 0.1480(12) 0.089(5) Uiso 0.50 d P 1
O9A O 0.7379(11) 0.4386(10) 0.2670(10) 0.080(4) Uiso 0.50 d P 1
O6B O 0.7992(20) 0.3589(20) 0.2424(18) 0.161(11) Uiso 0.50 d P 2
O7B O 0.7659(17) 0.4776(18) 0.1496(16) 0.099(10) Uiso 0.50 d P 2
O8B O 0.6715(15) 0.3790(14) 0.1185(13) 0.106(7) Uiso 0.50 d P 2
O9B O 0.6870(17) 0.4672(16) 0.2243(15) 0.137(8) Uiso 0.50 d P 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'
O O 0.0106 0.0060 '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
N3 Co1 N2 86.1(3) . .
N3 Co1 N1 179.2(3) . .
N2 Co1 N1 93.4(3) . .
N3 Co1 N4 95.0(3) . .
N2 Co1 N4 178.5(3) . .
N1 Co1 N4 85.5(3) . .
N3 Co1 Cl2 93.3(2) . .
N2 Co1 Cl2 87.4(2) . .
N1 Co1 Cl2 87.2(2) . .
N4 Co1 Cl2 93.6(2) . .
N3 Co1 Cl1 85.6(2) . .
N2 Co1 Cl1 94.6(2) . .
N1 Co1 Cl1 93.9(2) . .
N4 Co1 Cl1 84.4(2) . .
Cl2 Co1 Cl1 177.64(8) . .
N6 Co2 N6 180.0 3_565 .
N6 Co2 N5 93.8(4) 3_565 3_565
N6 Co2 N5 86.2(4) . 3_565
N6 Co2 N5 86.2(4) 3_565 .
N6 Co2 N5 93.8(4) . .
N5 Co2 N5 180.0 3_565 .
N6 Co2 Cl2 86.7(2) 3_565 3_565
N6 Co2 Cl2 93.3(2) . 3_565
N5 Co2 Cl2 86.0(2) 3_565 3_565
N5 Co2 Cl2 94.0(2) . 3_565
N6 Co2 Cl2 93.3(2) 3_565 .
N6 Co2 Cl2 86.7(2) . .
N5 Co2 Cl2 94.0(2) 3_565 .
N5 Co2 Cl2 86.0(2) . .
Cl2 Co2 Cl2 180.0 3_565 .
N8 Co3 N8 180.0 3_655 .
N8 Co3 N7 86.4(3) 3_655 .
N8 Co3 N7 93.6(3) . .
N8 Co3 N7 93.6(3) 3_655 3_655
N8 Co3 N7 86.4(3) . 3_655
N7 Co3 N7 180.0 . 3_655
N8 Co3 Cl1 87.0(2) 3_655 .
N8 Co3 Cl1 93.0(2) . .
N7 Co3 Cl1 93.0(2) . .
N7 Co3 Cl1 87.0(2) 3_655 .
N8 Co3 Cl1 93.0(2) 3_655 3_655
N8 Co3 Cl1 87.0(2) . 3_655
N7 Co3 Cl1 87.0(2) . 3_655
N7 Co3 Cl1 93.0(2) 3_655 3_655
Cl1 Co3 Cl1 180.0 . 3_655
Co3 Cl1 Co1 176.91(9) . .
Co1 Cl2 Co2 174.66(9) . .
C1 N1 C10 111.2(7) . .
C1 N1 Co1 119.1(6) . .
C10 N1 Co1 108.3(5) . .
C3 N2 C4 111.7(7) . .
C3 N2 Co1 118.6(6) . .
C4 N2 Co1 107.7(6) . .
C5 N3 C6 112.3(7) . .
C5 N3 Co1 108.7(6) . .
C6 N3 Co1 117.9(6) . .
C8 N4 C9 113.6(7) . .
C8 N4 Co1 118.3(6) . .
C9 N4 Co1 106.8(5) . .
N1 C1 C2 111.8(8) . .
C3 C2 C1 115.3(8) . .
N2 C3 C2 111.1(7) . .
C5 C4 N2 108.3(7) . .
N3 C5 C4 107.0(7) . .
N3 C6 C7 111.5(7) . .
C8 C7 C6 113.9(8) . .
N4 C8 C7 111.6(7) . .
C10 C9 N4 108.5(7) . .
C9 C10 N1 108.3(7) . .
C11B N5 C15 101.3(11) . 3_565
C15 N5 C11A 122.5(11) 3_565 .
C11B N5 Co2 128.6(9) . .
C15 N5 Co2 106.2(7) 3_565 .
C11A N5 Co2 111.9(8) . .
C13A N6 C14 98.8(13) . .
C14 N6 C13B 117.4(10) . .
C13A N6 Co2 127.8(12) . .
C14 N6 Co2 109.1(7) . .
C13B N6 Co2 111.9(8) . .
C12A C11A N5 115.8(14) . .
C13A C12A C11A 114.5(19) . .
N6 C13A C12A 105.0(18) . .
N5 C11B C12B 106.3(13) . .
C13B C12B C11B 116.1(15) . .
C12B C13B N6 114.9(13) . .
N6 C14 C15 105.8(9) . .
C14 C15 N5 108.4(9) . 3_565
C16 N7 C20 112.4(6) . 3_655
C16 N7 Co3 118.8(5) . .
C20 N7 Co3 106.8(5) 3_655 .
C19 N8 C18 111.6(7) . .
C19 N8 Co3 108.2(5) . .
C18 N8 Co3 119.4(5) . .
N7 C16 C17 111.5(7) . .
C16 C17 C18 113.2(8) . .
N8 C18 C17 112.2(7) . .
N8 C19 C20 106.7(7) . .
N7 C20 C19 107.3(6) 3_655 .
C22 N9 C21 115.1(16) . .
C22 N9 C23 123.0(16) . .
C21 N9 C23 121.9(14) . .
O1 C21 N9 124.8(15) . .
O5A Cl3 O3A 101.6(15) . .
O5B Cl3 O3B 109.8(11) . .
O5B Cl3 O4B 109.7(10) . .
O3B Cl3 O4B 93.7(10) . .
O5B Cl3 O2B 116.1(11) . .
O3B Cl3 O2B 110.2(11) . .
O4B Cl3 O2B 115.1(10) . .
O5A Cl3 O2A 105.8(13) . .
O3A Cl3 O2A 108.4(12) . .
O5A Cl3 O4A 104.4(13) . .
O3A Cl3 O4A 126.1(12) . .
O2A Cl3 O4A 108.6(9) . .
O7B Cl4 O6B 122.4(16) . .
O7B Cl4 O8B 94.2(14) . .
O6B Cl4 O8B 120.6(15) . .
O7B Cl4 O9B 98.5(15) . .
O6B Cl4 O9B 111.4(16) . .
O8B Cl4 O9B 106.4(13) . .
O8A Cl4 O9A 109.9(11) . .
O8A Cl4 O6A 99.4(9) . .
O9A Cl4 O6A 100.5(9) . .
O8A Cl4 O7A 129.9(11) . .
O9A Cl4 O7A 111.1(9) . .
O6A Cl4 O7A 100.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.969(7) .
Co1 N2 1.980(7) .
Co1 N1 1.983(6) .
Co1 N4 1.998(7) .
Co1 Cl2 2.629(2) .
Co1 Cl1 2.664(2) .
Co2 N6 1.962(7) 3_565
Co2 N6 1.962(7) .
Co2 N5 1.969(7) 3_565
Co2 N5 1.969(7) .
Co2 Cl2 2.658(2) 3_565
Co2 Cl2 2.658(2) .
Co3 N8 1.969(6) 3_655
Co3 N8 1.969(6) .
Co3 N7 1.980(6) .
Co3 N7 1.980(6) 3_655
Co3 Cl1 2.649(2) .
Co3 Cl1 2.649(2) 3_655
N1 C1 1.478(11) .
N1 C10 1.481(11) .
N2 C3 1.488(11) .
N2 C4 1.496(11) .
N3 C5 1.478(11) .
N3 C6 1.497(12) .
N4 C8 1.480(11) .
N4 C9 1.489(11) .
C1 C2 1.503(14) .
C2 C3 1.502(14) .
C4 C5 1.495(14) .
C6 C7 1.503(15) .
C7 C8 1.498(14) .
C9 C10 1.461(13) .
N5 C11B 1.33(2) .
N5 C15 1.500(14) 3_565
N5 C11A 1.66(2) .
N6 C13A 1.33(2) .
N6 C14 1.466(14) .
N6 C13B 1.65(2) .
C11A C12A 1.52(3) .
C12A C13A 1.50(3) .
C11B C12B 1.54(2) .
C12B C13B 1.50(3) .
C14 C15 1.48(2) .
C15 N5 1.500(14) 3_565
N7 C16 1.473(11) .
N7 C20 1.489(10) 3_655
N8 C19 1.466(10) .
N8 C18 1.475(11) .
C16 C17 1.490(14) .
C17 C18 1.511(14) .
C19 C20 1.509(13) .
C20 N7 1.489(10) 3_655
O1 C21 1.19(2) .
N9 C22 1.37(2) .
N9 C21 1.38(2) .
N9 C23 1.45(2) .
Cl3 O5B 1.38(2) .
Cl3 O5A 1.41(3) .
Cl3 O3A 1.43(2) .
Cl3 O3B 1.43(2) .
Cl3 O4B 1.43(2) .
Cl3 O2B 1.44(2) .
Cl3 O2A 1.46(2) .
Cl3 O4A 1.46(2) .
Cl4 O7B 1.32(3) .
Cl4 O6B 1.36(3) .
Cl4 O8A 1.38(2) .
Cl4 O8B 1.39(2) .
Cl4 O9B 1.40(2) .
Cl4 O9A 1.44(2) .
Cl4 O6A 1.511(14) .
Cl4 O7A 1.53(2) .
