#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:14:12 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175648 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344813.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_4344813
loop_
_publ_author_name
'Xu, Caixia'
'Zhang, Jianguo'
'Yin, Xin'
'Cheng, Zhenxuan'
_publ_section_title
;
 Structural Diversity and Properties of M(II) Coordination Compounds
 Constructed by 3-Hydrazino-4-amino-1,2,4-triazole Dihydrochloride as
 Starting Material.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              322
_journal_paper_doi               10.1021/acs.inorgchem.5b02434
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C12 H45 Cl6 Co3 N24 O34.5'
_chemical_formula_weight         1467.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 119.763(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4911(11)
_cell_length_b                   23.2808(11)
_cell_length_c                   12.2729(8)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.1130
_cell_measurement_theta_min      4.1420
_cell_volume                     5330.5(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.2129
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9023
_diffrn_reflns_theta_full        66.20
_diffrn_reflns_theta_max         66.20
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    11.060
_exptl_absorpt_correction_T_max  0.2277
_exptl_absorpt_correction_T_min  0.1686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.1202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2755
_refine_ls_wR_factor_ref         0.3304
_reflns_number_gt                1738
_reflns_number_total             4810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02434_si_004.cif
_cod_data_source_block           140926i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C12 H45 Cl6 Co3 N24 O34.50'
_cod_database_code               4344813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.21540(12) 0.34170(9) 0.22134(19) 0.0547(7) Uani 1 1 d . . .
Co2 Co 0.2500 0.2500 0.5000 0.0429(8) Uani 1 2 d S . .
Cl1 Cl 0.6420(4) 0.5000 0.8514(7) 0.0865(19) Uani 1 2 d SU . .
Cl2 Cl 0.4199(3) 0.2385(3) 0.2636(6) 0.1037(17) Uani 1 1 d . . .
Cl3 Cl 0.5000 0.6441(4) 1.0000 0.111(2) Uani 1 2 d S . .
Cl4 Cl 0.3678(6) 0.5000 0.7071(13) 0.137(3) Uani 1 2 d S . .
Cl5 Cl 0.1439(5) 0.5000 0.6363(10) 0.109(2) Uani 1 2 d SU . .
N1 N 0.2153(6) 0.2506(4) 0.2194(10) 0.055(3) Uani 1 1 d . . .
N2 N 0.2275(6) 0.2174(4) 0.3183(9) 0.050(3) Uani 1 1 d . . .
N3 N 0.2133(6) 0.1636(4) 0.1671(10) 0.056(3) Uani 1 1 d . . .
N4 N 0.2074(7) 0.1144(4) 0.0906(10) 0.073(4) Uani 1 1 d . . .
H4A H 0.1744 0.1210 0.0110 0.110 Uiso 1 1 d R . .
H4B H 0.2498 0.1090 0.0958 0.110 Uiso 1 1 d R . .
N5 N 0.1529(7) 0.3448(5) 0.3095(11) 0.065(3) Uani 1 1 d . . .
N6 N 0.1642(6) 0.3123(4) 0.4120(10) 0.055(3) Uani 1 1 d . . .
N7 N 0.0778(7) 0.3692(5) 0.3716(12) 0.064(3) Uani 1 1 d . . .
N8 N 0.0205(7) 0.3990(6) 0.3711(13) 0.089(4) Uani 1 1 d . . .
H8A H 0.0023 0.3770 0.4079 0.134 Uiso 1 1 d R . .
H8B H 0.0370 0.4315 0.4142 0.134 Uiso 1 1 d R . .
N9 N 0.3121(6) 0.3440(5) 0.3994(10) 0.055(3) Uani 1 1 d . . .
N10 N 0.3236(6) 0.3106(4) 0.4974(10) 0.054(3) Uani 1 1 d . . .
N11 N 0.4150(6) 0.3657(5) 0.5523(12) 0.055(3) Uani 1 1 d . . .
N12 N 0.4815(7) 0.3945(6) 0.6210(13) 0.093(5) Uani 1 1 d . . .
H12A H 0.5139 0.3703 0.6761 0.139 Uiso 1 1 d R . .
H12B H 0.4763 0.4241 0.6615 0.139 Uiso 1 1 d R . .
O1 O 0.7170(15) 0.5000 0.934(2) 0.174(10) Uani 1 2 d S A .
O2 O 0.620(3) 0.552(2) 0.784(4) 0.139(15) Uani 0.57(5) 1 d P A 1
O3 O 0.613(2) 0.5000 0.932(4) 0.123(19) Uani 0.57(5) 2 d SP A 1
O2' O 0.615(4) 0.555(2) 0.852(5) 0.15(3) Uani 0.43(5) 1 d PU A 2
O3' O 0.636(3) 0.5000 0.729(5) 0.13(2) Uani 0.43(5) 2 d SPU A 2
O4 O 0.4824(8) 0.2280(7) 0.2569(15) 0.143(6) Uani 1 1 d . B .
O5 O 0.3602(15) 0.2380(15) 0.139(2) 0.123(13) Uani 0.59(4) 1 d P B 1
O6 O 0.4064(17) 0.1936(14) 0.326(3) 0.128(13) Uani 0.59(4) 1 d P B 1
O7 O 0.4222(16) 0.2917(13) 0.320(3) 0.134(14) Uani 0.59(4) 1 d P B 1
O5' O 0.440(2) 0.2434(19) 0.391(4) 0.127(18) Uani 0.41(4) 1 d P B 2
O6' O 0.393(2) 0.2926(19) 0.205(4) 0.123(18) Uani 0.41(4) 1 d P B 2
O7' O 0.370(2) 0.1948(19) 0.201(4) 0.115(16) Uani 0.41(4) 1 d P B 2
O8 O 0.5464(9) 0.6822(8) 1.0970(16) 0.167(7) Uani 1 1 d . . .
O9 O 0.5385(9) 0.6102(9) 0.9591(17) 0.194(8) Uani 1 1 d . . .
O10 O 0.3317(9) 0.4530(7) 0.6292(15) 0.145(6) Uani 1 1 d . . .
O11 O 0.4402(13) 0.5000 0.739(2) 0.160(9) Uani 1 2 d S . .
O12 O 0.3610(14) 0.5000 0.815(3) 0.176(10) Uani 1 2 d S . .
O13 O 0.0760(12) 0.5000 0.627(2) 0.145(8) Uani 1 2 d SU C .
O14 O 0.129(2) 0.5000 0.509(4) 0.12(2) Uani 0.58(6) 2 d SP C 1
O15 O 0.181(2) 0.4479(18) 0.686(4) 0.157(18) Uani 0.58(6) 1 d P C 1
O14' O 0.195(3) 0.5000 0.767(7) 0.17(4) Uani 0.42(6) 2 d SP C 2
O15' O 0.157(3) 0.449(2) 0.589(5) 0.13(2) Uani 0.42(6) 1 d P C 2
O16 O 0.1239(6) 0.3433(4) 0.0514(9) 0.088(3) Uani 1 1 d . . .
H16C H 0.0822 0.3301 0.0277 0.105 Uiso 1 1 d R . .
H16D H 0.1210 0.3679 -0.0021 0.105 Uiso 1 1 d R . .
O17 O 0.2121(6) 0.4306(5) 0.2086(10) 0.093(4) Uani 1 1 d . . .
H17C H 0.2311 0.4495 0.1733 0.111 Uiso 1 1 d R . .
H17D H 0.2108 0.4519 0.2637 0.111 Uiso 1 1 d R . .
O18 O 0.2739(6) 0.3416(4) 0.1249(9) 0.087(4) Uani 1 1 d . . .
H18C H 0.2982 0.3121 0.1283 0.104 Uiso 1 1 d R . .
H18D H 0.3016 0.3706 0.1482 0.104 Uiso 1 1 d R . .
O19 O 0.1310(9) 0.4249(8) 0.8877(16) 0.205(9) Uani 1 1 d . . .
H19C H 0.1487 0.4461 0.8535 0.246 Uiso 1 1 d R . .
H19D H 0.1100 0.4013 0.8272 0.246 Uiso 1 1 d R . .
O20 O 0.5000 0.5000 0.0000 0.156(12) Uani 1 4 d S . .
H20C H 0.4837 0.4703 0.0178 0.187 Uiso 0.25 1 d PR . .
H20D H 0.4837 0.5297 0.0178 0.187 Uiso 0.25 1 d PR . .
O21 O 0.0000 0.2945(9) 0.0000 0.163(9) Uani 1 2 d S . .
H21C H 0.0153 0.2737 0.0653 0.195 Uiso 0.50 1 d PR . .
H21D H -0.0083 0.2723 -0.0607 0.195 Uiso 0.50 1 d PR . .
O22 O 0.2074(11) 0.5000 0.3900(17) 0.122(7) Uani 1 2 d S . .
H22C H 0.2464 0.4871 0.4500 0.146 Uiso 0.50 1 d PR . .
H22D H 0.1771 0.5000 0.4153 0.146 Uiso 1 2 d SR . .
C1 C 0.2246(7) 0.1638(6) 0.2845(12) 0.054(3) Uani 1 1 d . . .
H1 H 0.2296 0.1317 0.3332 0.065 Uiso 1 1 calc R . .
C2 C 0.2076(8) 0.2183(6) 0.1310(14) 0.066(4) Uani 1 1 d . . .
H2 H 0.1993 0.2307 0.0528 0.079 Uiso 1 1 calc R . .
C3 C 0.1198(8) 0.3278(6) 0.4504(15) 0.065(4) Uani 1 1 d . . .
H3 H 0.1176 0.3131 0.5189 0.078 Uiso 1 1 calc R . .
C4 C 0.0990(9) 0.3793(7) 0.2885(16) 0.081(5) Uani 1 1 d . . .
H4 H 0.0789 0.4065 0.2248 0.097 Uiso 1 1 calc R . .
C5 C 0.3863(8) 0.3232(6) 0.5908(14) 0.061(4) Uani 1 1 d . . .
H5 H 0.4079 0.3063 0.6699 0.073 Uiso 1 1 calc R . .
C6 C 0.3668(8) 0.3783(6) 0.4357(15) 0.067(4) Uani 1 1 d . . .
H6 H 0.3711 0.4071 0.3872 0.081 Uiso 1 1 calc R . .
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'
O O 0.0492 0.0322 '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'
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'
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
O16 Co1 O17 85.7(4) . .
O16 Co1 N5 89.3(5) . .
O17 Co1 N5 89.9(4) . .
O16 Co1 O18 88.1(4) . .
O17 Co1 O18 88.1(4) . .
N5 Co1 O18 176.8(5) . .
O16 Co1 N1 90.6(4) . .
O17 Co1 N1 175.7(4) . .
N5 Co1 N1 92.4(4) . .
O18 Co1 N1 89.4(4) . .
O16 Co1 N9 177.5(4) . .
O17 Co1 N9 91.8(4) . .
N5 Co1 N9 91.1(4) . .
O18 Co1 N9 91.5(4) . .
N1 Co1 N9 91.8(4) . .
N10 Co2 N10 180.0(6) 7_556 .
N10 Co2 N6 89.8(4) 7_556 .
N10 Co2 N6 90.2(4) . .
N10 Co2 N6 90.2(4) 7_556 7_556
N10 Co2 N6 89.8(4) . 7_556
N6 Co2 N6 180.000(1) . 7_556
N10 Co2 N2 90.3(4) 7_556 7_556
N10 Co2 N2 89.7(4) . 7_556
N6 Co2 N2 88.8(4) . 7_556
N6 Co2 N2 91.2(4) 7_556 7_556
N10 Co2 N2 89.7(4) 7_556 .
N10 Co2 N2 90.3(4) . .
N6 Co2 N2 91.2(4) . .
N6 Co2 N2 88.8(4) 7_556 .
N2 Co2 N2 180.000(1) 7_556 .
O2 Cl1 O2 119(4) 6_565 .
O2 Cl1 O1 110(2) 6_565 .
O2 Cl1 O1 110(2) . .
O2 Cl1 O3 106.2(19) 6_565 .
O2 Cl1 O3 106.2(18) . .
O1 Cl1 O3 104(2) . .
O2 Cl1 O2' 140(2) 6_565 .
O2 Cl1 O2' 37(2) . .
O1 Cl1 O2' 109(3) . .
O3 Cl1 O2' 71(3) . .
O2 Cl1 O2' 37(2) 6_565 6_565
O2 Cl1 O2' 140(2) . 6_565
O1 Cl1 O2' 109(3) . 6_565
O3 Cl1 O2' 71(3) . 6_565
O2' Cl1 O2' 131(6) . 6_565
O2 Cl1 O3' 63.7(18) 6_565 .
O2 Cl1 O3' 63.7(18) . .
O1 Cl1 O3' 103(3) . .
O3 Cl1 O3' 153(3) . .
O2' Cl1 O3' 100(3) . .
O2' Cl1 O3' 100(3) 6_565 .
O7' Cl2 O5' 113(3) . .
O7' Cl2 O4 109.9(19) . .
O5' Cl2 O4 108(2) . .
O7' Cl2 O7 138(2) . .
O5' Cl2 O7 57.6(18) . .
O4 Cl2 O7 112.2(16) . .
O7' Cl2 O6 57(2) . .
O5' Cl2 O6 59.1(17) . .
O4 Cl2 O6 111.4(14) . .
O7 Cl2 O6 110(2) . .
O7' Cl2 O6' 111(3) . .
O5' Cl2 O6' 108(3) . .
O4 Cl2 O6' 106.7(19) . .
O7 Cl2 O6' 51.3(19) . .
O6 Cl2 O6' 142(2) . .
O7' Cl2 O5 50.9(17) . .
O5' Cl2 O5 144(2) . .
O4 Cl2 O5 108.3(14) . .
O7 Cl2 O5 109.1(18) . .
O6 Cl2 O5 105.0(19) . .
O6' Cl2 O5 62.7(19) . .
O9 Cl3 O9 111.6(19) . 2_657
O9 Cl3 O8 110.9(10) . .
O9 Cl3 O8 110.2(11) 2_657 .
O9 Cl3 O8 110.2(11) . 2_657
O9 Cl3 O8 110.9(10) 2_657 2_657
O8 Cl3 O8 102.7(17) . 2_657
O11 Cl4 O12 111.1(19) . .
O11 Cl4 O10 110.4(11) . .
O12 Cl4 O10 111.1(11) . .
O11 Cl4 O10 110.4(11) . 6_565
O12 Cl4 O10 111.1(11) . 6_565
O10 Cl4 O10 102.3(16) . 6_565
O13 Cl5 O15' 112(2) . 6_565
O13 Cl5 O15' 112(2) . .
O15' Cl5 O15' 115(5) 6_565 .
O13 Cl5 O15 112(2) . 6_565
O15' Cl5 O15 43.2(18) 6_565 6_565
O15' Cl5 O15 136(2) . 6_565
O13 Cl5 O15 112(2) . .
O15' Cl5 O15 136(2) 6_565 .
O15' Cl5 O15 43.2(18) . .
O15 Cl5 O15 118(4) 6_565 .
O13 Cl5 O14' 106(3) . .
O15' Cl5 O14' 105(3) 6_565 .
O15' Cl5 O14' 105(3) . .
O15 Cl5 O14' 64(2) 6_565 .
O15 Cl5 O14' 64(2) . .
O13 Cl5 O14 104(2) . .
O15' Cl5 O14 62(2) 6_565 .
O15' Cl5 O14 62(2) . .
O15 Cl5 O14 104(2) 6_565 .
O15 Cl5 O14 104(2) . .
O14' Cl5 O14 150(3) . .
C2 N1 N2 108.4(11) . .
C2 N1 Co1 127.2(10) . .
N2 N1 Co1 124.4(7) . .
C1 N2 N1 107.7(10) . .
C1 N2 Co2 127.7(9) . .
N1 N2 Co2 124.5(7) . .
C2 N3 C1 107.1(11) . .
C2 N3 N4 125.2(11) . .
C1 N3 N4 127.8(11) . .
N3 N4 H4A 110.0 . .
N3 N4 H4B 108.0 . .
H4A N4 H4B 109.5 . .
C4 N5 N6 104.5(13) . .
C4 N5 Co1 129.9(12) . .
N6 N5 Co1 125.5(9) . .
C3 N6 N5 110.3(12) . .
C3 N6 Co2 126.7(10) . .
N5 N6 Co2 122.8(9) . .
C4 N7 C3 108.4(13) . .
C4 N7 N8 122.8(14) . .
C3 N7 N8 128.9(13) . .
N7 N8 H8A 108.5 . .
N7 N8 H8B 109.0 . .
H8A N8 H8B 109.5 . .
C6 N9 N10 108.3(12) . .
C6 N9 Co1 128.1(10) . .
N10 N9 Co1 123.4(8) . .
C5 N10 N9 107.9(11) . .
C5 N10 Co2 126.1(9) . .
N9 N10 Co2 125.9(9) . .
C6 N11 C5 106.9(13) . .
C6 N11 N12 123.9(12) . .
C5 N11 N12 129.2(13) . .
N11 N12 H12A 109.3 . .
N11 N12 H12B 109.2 . .
H12A N12 H12B 109.5 . .
Co1 O16 H16C 131.5 . .
Co1 O16 H16D 117.7 . .
H16C O16 H16D 108.6 . .
Co1 O17 H17C 123.3 . .
Co1 O17 H17D 122.4 . .
H17C O17 H17D 108.4 . .
Co1 O18 H18C 119.7 . .
Co1 O18 H18D 108.7 . .
H18C O18 H18D 108.3 . .
H19C O19 H19D 96.8 . .
H20C O20 H20D 108.7 . .
H21C O21 H21D 107.1 . .
H22C O22 H22D 106.8 . .
N2 C1 N3 107.4(11) . .
N2 C1 H1 126.3 . .
N3 C1 H1 126.3 . .
N1 C2 N3 109.4(13) . .
N1 C2 H2 125.3 . .
N3 C2 H2 125.3 . .
N6 C3 N7 106.7(13) . .
N6 C3 H3 126.6 . .
N7 C3 H3 126.6 . .
N5 C4 N7 110.1(15) . .
N5 C4 H4 124.9 . .
N7 C4 H4 124.9 . .
N10 C5 N11 107.9(13) . .
N10 C5 H5 126.0 . .
N11 C5 H5 126.0 . .
N9 C6 N11 108.9(13) . .
N9 C6 H6 125.6 . .
N11 C6 H6 125.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O16 2.037(10) .
Co1 O17 2.074(11) .
Co1 N5 2.103(13) .
Co1 O18 2.112(9) .
Co1 N1 2.121(10) .
Co1 N9 2.143(11) .
Co2 N10 2.131(11) 7_556
Co2 N10 2.131(11) .
Co2 N6 2.167(11) .
Co2 N6 2.167(11) 7_556
Co2 N2 2.171(10) 7_556
Co2 N2 2.171(10) .
Cl1 O2 1.40(4) 6_565
Cl1 O2 1.40(4) .
Cl1 O1 1.42(3) .
Cl1 O3 1.42(3) .
Cl1 O2' 1.42(5) .
Cl1 O2' 1.42(5) 6_565
Cl1 O3' 1.44(5) .
Cl2 O7' 1.40(4) .
Cl2 O5' 1.41(4) .
Cl2 O4 1.408(15) .
Cl2 O7 1.41(3) .
Cl2 O6 1.41(3) .
Cl2 O6' 1.42(4) .
Cl2 O5 1.42(3) .
Cl3 O9 1.403(17) .
Cl3 O9 1.403(17) 2_657
Cl3 O8 1.422(15) .
Cl3 O8 1.422(15) 2_657
Cl4 O11 1.41(2) .
Cl4 O12 1.41(3) .
Cl4 O10 1.406(14) .
Cl4 O10 1.406(14) 6_565
Cl5 O13 1.41(2) .
Cl5 O15' 1.41(5) 6_565
Cl5 O15' 1.41(5) .
Cl5 O15 1.41(4) 6_565
Cl5 O15 1.41(4) .
Cl5 O14' 1.43(7) .
Cl5 O14 1.43(4) .
N1 C2 1.263(15) .
N1 N2 1.351(13) .
N2 C1 1.306(15) .
N3 C2 1.333(16) .
N3 C1 1.337(15) .
N3 N4 1.446(12) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N5 C4 1.326(18) .
N5 N6 1.381(14) .
N6 C3 1.308(16) .
N7 C4 1.328(18) .
N7 C3 1.346(17) .
N7 N8 1.411(15) .
N8 H8A 0.8900 .
N8 H8B 0.8900 .
N9 C6 1.303(17) .
N9 N10 1.348(13) .
N10 C5 1.296(16) .
N11 C6 1.317(17) .
N11 C5 1.368(15) .
N11 N12 1.417(15) .
N12 H12A 0.8900 .
N12 H12B 0.8900 .
O16 H16C 0.8500 .
O16 H16D 0.8500 .
O17 H17C 0.8500 .
O17 H17D 0.8500 .
O18 H18C 0.8499 .
O18 H18D 0.8501 .
O19 H19C 0.8498 .
O19 H19D 0.8504 .
O20 H20C 0.8499 .
O20 H20D 0.8499 .
O21 H21C 0.8500 .
O21 H21D 0.8500 .
O22 H22C 0.8500 .
O22 H22D 0.8484 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
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
O16 Co1 N1 C2 48.9(13) .
O17 Co1 N1 C2 16(7) .
N5 Co1 N1 C2 138.2(13) .
O18 Co1 N1 C2 -39.2(13) .
N9 Co1 N1 C2 -130.7(13) .
O16 Co1 N1 N2 -134.9(10) .
O17 Co1 N1 N2 -168(6) .
N5 Co1 N1 N2 -45.6(11) .
O18 Co1 N1 N2 137.0(10) .
N9 Co1 N1 N2 45.6(11) .
C2 N1 N2 C1 -1.9(16) .
Co1 N1 N2 C1 -178.8(9) .
C2 N1 N2 Co2 176.8(10) .
Co1 N1 N2 Co2 -0.1(15) .
N10 Co2 N2 C1 -46.8(12) 7_556
N10 Co2 N2 C1 133.2(12) .
N6 Co2 N2 C1 -136.5(12) .
N6 Co2 N2 C1 43.5(12) 7_556
N2 Co2 N2 C1 67(43) 7_556
N10 Co2 N2 N1 134.8(10) 7_556
N10 Co2 N2 N1 -45.2(10) .
N6 Co2 N2 N1 45.0(10) .
N6 Co2 N2 N1 -135.0(10) 7_556
N2 Co2 N2 N1 -111(42) 7_556
O16 Co1 N5 C4 -48.5(13) .
O17 Co1 N5 C4 37.2(13) .
O18 Co1 N5 C4 -14(9) .
N1 Co1 N5 C4 -139.1(13) .
N9 Co1 N5 C4 129.0(13) .
O16 Co1 N5 N6 136.8(10) .
O17 Co1 N5 N6 -137.4(10) .
O18 Co1 N5 N6 172(7) .
N1 Co1 N5 N6 46.2(10) .
N9 Co1 N5 N6 -45.6(10) .
C4 N5 N6 C3 -1.1(15) .
Co1 N5 N6 C3 174.7(9) .
C4 N5 N6 Co2 -176.7(9) .
Co1 N5 N6 Co2 -1.0(14) .
N10 Co2 N6 C3 51.3(12) 7_556
N10 Co2 N6 C3 -128.7(12) .
N6 Co2 N6 C3 91(100) 7_556
N2 Co2 N6 C3 -38.9(12) 7_556
N2 Co2 N6 C3 141.1(12) .
N10 Co2 N6 N5 -133.7(10) 7_556
N10 Co2 N6 N5 46.3(10) .
N6 Co2 N6 N5 -94(100) 7_556
N2 Co2 N6 N5 136.0(10) 7_556
N2 Co2 N6 N5 -44.0(10) .
O16 Co1 N9 C6 -31(10) .
O17 Co1 N9 C6 -38.5(12) .
N5 Co1 N9 C6 -128.5(12) .
O18 Co1 N9 C6 49.6(12) .
N1 Co1 N9 C6 139.1(12) .
O16 Co1 N9 N10 145(9) .
O17 Co1 N9 N10 137.0(10) .
N5 Co1 N9 N10 47.1(10) .
O18 Co1 N9 N10 -134.9(10) .
N1 Co1 N9 N10 -45.4(10) .
C6 N9 N10 C5 -2.5(15) .
Co1 N9 N10 C5 -178.8(9) .
C6 N9 N10 Co2 175.3(9) .
Co1 N9 N10 Co2 -1.0(14) .
N10 Co2 N10 C5 -75(10) 7_556
N6 Co2 N10 C5 132.0(11) .
N6 Co2 N10 C5 -48.0(11) 7_556
N2 Co2 N10 C5 43.2(11) 7_556
N2 Co2 N10 C5 -136.8(11) .
N10 Co2 N10 N9 108(10) 7_556
N6 Co2 N10 N9 -45.5(10) .
N6 Co2 N10 N9 134.5(10) 7_556
N2 Co2 N10 N9 -134.3(10) 7_556
N2 Co2 N10 N9 45.7(10) .
N1 N2 C1 N3 2.1(16) .
Co2 N2 C1 N3 -176.5(9) .
C2 N3 C1 N2 -1.6(17) .
N4 N3 C1 N2 178.9(12) .
N2 N1 C2 N3 0.9(17) .
Co1 N1 C2 N3 177.7(10) .
C1 N3 C2 N1 0.4(18) .
N4 N3 C2 N1 179.9(13) .
N5 N6 C3 N7 1.7(16) .
Co2 N6 C3 N7 177.2(9) .
C4 N7 C3 N6 -1.7(17) .
N8 N7 C3 N6 178.4(13) .
N6 N5 C4 N7 -0.1(16) .
Co1 N5 C4 N7 -175.6(9) .
C3 N7 C4 N5 1.1(18) .
N8 N7 C4 N5 -179.1(12) .
N9 N10 C5 N11 0.6(14) .
Co2 N10 C5 N11 -177.3(8) .
C6 N11 C5 N10 1.5(15) .
N12 N11 C5 N10 178.7(12) .
N10 N9 C6 N11 3.5(16) .
Co1 N9 C6 N11 179.6(8) .
C5 N11 C6 N9 -3.1(16) .
N12 N11 C6 N9 179.5(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 111.0 40.7
2 0.500 0.000 0.000 111.0 40.7
3 0.000 0.000 0.500 24.0 3.6
4 0.500 0.500 0.500 24.0 3.6
