#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102106.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_8102106
loop_
_publ_author_name
'Wang, L.-H.'
'Li, L.-Z.'
_publ_section_title
;
Crystal structure of bis(4-chloro-2-((3-dimethylaminopropylimino)-
methyl)phenolato)thiocyanato-cobalt(III) perchlorate hemihydrate, 
[Co(C₁₂H₁₆ClN₂O)(C₁₂H₁₇ClN₂O)(NCS)][ClO₄] · 0.5H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              122
_journal_page_last               124
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C25 H33 Cl2 Co N5 O2 S, Cl O4, 0.5(H2 O)'
_chemical_formula_structural
'[Co(C12H16ClN2O)(C12H17ClN2O)(NCS)][ClO4] &#x00B7; 0.5H2O'
_chemical_formula_sum            'C25 H34 Cl3 Co N5 O6.5 S'
_chemical_formula_weight         705.91
_chemical_name_systematic
; 
bis(4-chloro-2-((3-dimethylaminopropylimino)methyl)phenolato)thiocyanato-
cobalt(III) perchlorate hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.770(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.073(1)
_cell_length_b                   33.072(4)
_cell_length_c                   13.141(2)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.4
_cell_volume                     3476.3(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24726
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1092P)²+6.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                4038
_reflns_number_total             6267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1985.cff
_cod_data_source_block           wang
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102106
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55448(10) 0.08534(2) 0.65881(6) 0.0437(3) Uani 1 4 e d . . .
S1 S 0.0563(3) 0.08525(8) 0.4352(2) 0.0936(8) Uani 1 4 e d . . .
Cl1 Cl 0.6197(5) 0.10522(10) 0.12431(17) 0.1254(11) Uani 1 4 e d . . .
Cl2 Cl 0.1022(5) 0.05908(10) 1.0926(2) 0.1274(11) Uani 1 4 e d . . .
Cl3 Cl 0.5621(3) 0.27491(7) 0.3631(2) 0.0876(7) Uani 1 4 e d D . .
O1 O 0.6141(6) 0.12411(13) 0.5657(3) 0.0526(11) Uani 1 4 e d . . .
O2 O 0.4926(6) 0.04608(13) 0.7525(4) 0.0581(12) Uani 1 4 e d . . .
N1 N 0.6438(6) 0.04230(16) 0.5826(4) 0.0502(13) Uani 1 4 e d . . .
N2 N 0.7857(7) 0.08970(16) 0.7480(4) 0.0511(13) Uani 1 4 e d . . .
N3 N 0.4565(6) 0.12988(15) 0.7294(4) 0.0461(12) Uani 1 4 e d . . .
N4 N 0.1222(10) 0.2294(3) 0.5075(6) 0.094(2) Uani 1 4 e d . . .
H4A H 0.1491 0.2178 0.4491 0.113 Uiso 1 4 e calc R . .
N5 N 0.3414(7) 0.07904(16) 0.5776(5) 0.0553(14) Uani 1 4 e d . . .
C1 C 0.6226(8) 0.0796(2) 0.4235(5) 0.0539(17) Uani 1 4 e d . . .
C2 C 0.6077(8) 0.1181(2) 0.4666(5) 0.0496(15) Uani 1 4 e d . . .
C3 C 0.5967(10) 0.1516(2) 0.4031(6) 0.065(2) Uani 1 4 e d . . .
H3 H 0.5895 0.1773 0.4312 0.078 Uiso 1 4 e calc R . .
C4 C 0.5963(11) 0.1475(3) 0.2997(6) 0.077(2) Uani 1 4 e d . . .
H4 H 0.5840 0.1703 0.2579 0.092 Uiso 1 4 e calc R . .
C5 C 0.6138(11) 0.1102(3) 0.2564(6) 0.078(2) Uani 1 4 e d . . .
C6 C 0.6267(10) 0.0756(3) 0.3172(6) 0.071(2) Uani 1 4 e d . . .
H6 H 0.6377 0.0502 0.2881 0.085 Uiso 1 4 e calc R . .
C7 C 0.6535(8) 0.0444(2) 0.4869(6) 0.0560(17) Uani 1 4 e d . . .
H7 H 0.6833 0.0209 0.4551 0.067 Uiso 1 4 e calc R . .
C8 C 0.7117(10) 0.0061(2) 0.6356(6) 0.0654(19) Uani 1 4 e d . . .
H8A H 0.7311 -0.0146 0.5863 0.078 Uiso 1 4 e calc R . .
H8B H 0.6340 -0.0044 0.6793 0.078 Uiso 1 4 e calc R . .
C9 C 0.8750(9) 0.0180(2) 0.6997(6) 0.066(2) Uani 1 4 e d . . .
H9A H 0.9282 -0.0061 0.7311 0.079 Uiso 1 4 e calc R . .
H9B H 0.9490 0.0294 0.6549 0.079 Uiso 1 4 e calc R . .
C10 C 0.8534(10) 0.0482(2) 0.7828(6) 0.067(2) Uani 1 4 e d . . .
H10A H 0.9610 0.0520 0.8244 0.080 Uiso 1 4 e calc R . .
H10B H 0.7786 0.0366 0.8268 0.080 Uiso 1 4 e calc R . .
C11 C 0.7785(10) 0.1127(3) 0.8422(6) 0.070(2) Uani 1 4 e d . . .
H11A H 0.8842 0.1109 0.8853 0.105 Uiso 1 4 e calc R . .
H11B H 0.6923 0.1018 0.8779 0.105 Uiso 1 4 e calc R . .
H11C H 0.7543 0.1405 0.8254 0.105 Uiso 1 4 e calc R . .
C12 C 0.9071(9) 0.1094(3) 0.6919(6) 0.072(2) Uani 1 4 e d . . .
H12A H 0.8738 0.1370 0.6776 0.107 Uiso 1 4 e calc R . .
H12B H 0.9123 0.0954 0.6284 0.107 Uiso 1 4 e calc R . .
H12C H 1.0152 0.1090 0.7326 0.107 Uiso 1 4 e calc R . .
C13 C 0.3452(8) 0.0882(2) 0.8570(5) 0.0542(17) Uani 1 4 e d . . .
C14 C 0.4028(8) 0.0511(2) 0.8272(5) 0.0493(15) Uani 1 4 e d . . .
C15 C 0.3631(10) 0.0163(2) 0.8809(6) 0.068(2) Uani 1 4 e d . . .
H15 H 0.3990 -0.0088 0.8610 0.082 Uiso 1 4 e calc R . .
C16 C 0.2733(10) 0.0187(3) 0.9616(6) 0.069(2) Uani 1 4 e d . . .
H16 H 0.2488 -0.0044 0.9970 0.083 Uiso 1 4 e calc R . .
C17 C 0.2199(10) 0.0561(3) 0.9890(6) 0.077(2) Uani 1 4 e d . . .
C18 C 0.2543(10) 0.0912(2) 0.9405(6) 0.067(2) Uani 1 4 e d . . .
H18 H 0.2186 0.1161 0.9621 0.080 Uiso 1 4 e calc R . .
C19 C 0.3746(8) 0.1256(2) 0.8061(5) 0.0547(17) Uani 1 4 e d . . .
H19 H 0.3299 0.1489 0.8311 0.066 Uiso 1 4 e calc R . .
C20 C 0.4546(10) 0.1717(2) 0.6904(5) 0.0614(19) Uani 1 4 e d . . .
H20A H 0.5555 0.1768 0.6599 0.074 Uiso 1 4 e calc R . .
H20B H 0.4516 0.1905 0.7467 0.074 Uiso 1 4 e calc R . .
C21 C 0.2979(12) 0.1782(2) 0.6082(6) 0.077(2) Uani 1 4 e d . . .
H21A H 0.3150 0.1647 0.5449 0.092 Uiso 1 4 e calc R . .
H21B H 0.2006 0.1663 0.6324 0.092 Uiso 1 4 e calc R . .
C22 C 0.2681(11) 0.2220(2) 0.5882(7) 0.072(2) Uani 1 4 e d . . .
H22A H 0.3673 0.2340 0.5665 0.087 Uiso 1 4 e calc R . .
H22B H 0.2482 0.2352 0.6513 0.087 Uiso 1 4 e calc R . .
C23 C -0.0386(15) 0.2110(4) 0.5254(10) 0.133(5) Uani 1 4 e d . . .
H23A H -0.0664 0.2198 0.5906 0.199 Uiso 1 4 e calc R . .
H23B H -0.0286 0.1821 0.5252 0.199 Uiso 1 4 e calc R . .
H23C H -0.1250 0.2192 0.4719 0.199 Uiso 1 4 e calc R . .
C24 C 0.1060(17) 0.2734(3) 0.4859(10) 0.127(4) Uani 1 4 e d . . .
H24A H 0.0495 0.2861 0.5372 0.191 Uiso 1 4 e calc R . .
H24B H 0.0429 0.2774 0.4194 0.191 Uiso 1 4 e calc R . .
H24C H 0.2152 0.2850 0.4872 0.191 Uiso 1 4 e calc R . .
C25 C 0.2236(8) 0.0824(2) 0.5173(5) 0.0543(17) Uani 1 4 e d . . .
O3 O 0.475(3) 0.2523(7) 0.4246(17) 0.150(12) Uani 0.40(2) 4 e d PDU A 1
O4 O 0.665(3) 0.3026(8) 0.4177(19) 0.212(16) Uani 0.40(2) 4 e d PDU A 1
O5 O 0.450(3) 0.2950(8) 0.2902(15) 0.159(12) Uani 0.40(2) 4 e d PDU A 1
O6 O 0.656(3) 0.2491(7) 0.3099(16) 0.137(10) Uani 0.40(2) 4 e d PDU A 1
O3' O 0.555(2) 0.2567(5) 0.4569(11) 0.127(6) Uani 0.60(2) 4 e d PDU A 2
O4' O 0.553(3) 0.3162(4) 0.3691(17) 0.194(10) Uani 0.60(2) 4 e d PDU A 2
O5' O 0.451(3) 0.2589(8) 0.2864(14) 0.267(15) Uani 0.60(2) 4 e d PDU A 2
O6' O 0.7269(17) 0.2669(6) 0.3398(12) 0.128(6) Uani 0.60(2) 4 e d PDU A 2
O7 O 0.144(3) 0.1785(8) 0.3500(12) 0.224(14) Uani 0.50 4 e d P . .
H7A H 0.2252 0.1620 0.3531 0.269 Uiso 0.50 4 e d PR . .
H7B H 0.0700 0.1788 0.2975 0.269 Uiso 0.50 4 e d PR . .
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'
S S 0.1246 0.1234 '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
O1 Co1 O2 179.6(2) . . y
O1 Co1 N5 90.1(2) . . y
O2 Co1 N5 89.6(2) . . y
O1 Co1 N1 91.1(2) . . y
O2 Co1 N1 89.0(2) . . y
N5 Co1 N1 90.1(2) . . y
O1 Co1 N3 87.2(2) . . y
O2 Co1 N3 92.8(2) . . y
N5 Co1 N3 87.5(2) . . y
N1 Co1 N3 177.0(2) . . y
O1 Co1 N2 91.7(2) . . y
O2 Co1 N2 88.7(2) . . y
N5 Co1 N2 177.7(2) . . y
N1 Co1 N2 88.5(2) . . y
N3 Co1 N2 94.0(2) . . y
O5' Cl3 O3 83.5(13) . . ?
O5' Cl3 O4' 113.4(10) . . ?
O3 Cl3 O4' 118.6(13) . . ?
O5' Cl3 O4 159.7(13) . . ?
O3 Cl3 O4 112.3(11) . . ?
O4' Cl3 O4 48.4(12) . . ?
O5' Cl3 O3' 112.9(9) . . ?
O4' Cl3 O3' 112.0(9) . . ?
O4 Cl3 O3' 85.4(13) . . ?
O5' Cl3 O6 74.8(12) . . ?
O3 Cl3 O6 108.8(10) . . ?
O4' Cl3 O6 132.5(13) . . ?
O4 Cl3 O6 109.8(11) . . ?
O3' Cl3 O6 105.8(12) . . ?
O5' Cl3 O5 51.5(11) . . ?
O3 Cl3 O5 109.5(10) . . ?
O4' Cl3 O5 62.0(10) . . ?
O4 Cl3 O5 109.3(10) . . ?
O3' Cl3 O5 136.2(11) . . ?
O6 Cl3 O5 107.1(10) . . ?
O5' Cl3 O6' 107.9(9) . . ?
O3 Cl3 O6' 126.4(12) . . ?
O4' Cl3 O6' 104.7(8) . . ?
O4 Cl3 O6' 73.8(12) . . ?
O3' Cl3 O6' 105.2(8) . . ?
O5 Cl3 O6' 118.4(11) . . ?
C2 O1 Co1 124.3(4) . . ?
C14 O2 Co1 128.3(4) . . ?
C7 N1 C8 116.6(6) . . ?
C7 N1 Co1 123.3(5) . . ?
C8 N1 Co1 120.0(5) . . ?
C12 N2 C11 107.6(6) . . ?
C12 N2 C10 108.5(6) . . ?
C11 N2 C10 105.5(6) . . ?
C12 N2 Co1 111.2(4) . . ?
C11 N2 Co1 112.3(4) . . ?
C10 N2 Co1 111.5(4) . . ?
C19 N3 C20 113.2(6) . . ?
C19 N3 Co1 124.8(5) . . ?
C20 N3 Co1 121.7(4) . . ?
C23 N4 C24 112.1(9) . . ?
C23 N4 C22 116.4(7) . . ?
C24 N4 C22 109.6(8) . . ?
C23 N4 H4A 106.0 . . ?
C24 N4 H4A 106.0 . . ?
C22 N4 H4A 106.0 . . ?
C25 N5 Co1 165.2(6) . . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 C7 121.3(6) . . ?
C6 C1 C7 118.3(7) . . ?
O1 C2 C3 117.9(6) . . ?
O1 C2 C1 123.0(6) . . ?
C3 C2 C1 119.0(6) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.0(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 Cl1 120.9(7) . . ?
C6 C5 Cl1 118.7(8) . . ?
C5 C6 C1 118.7(8) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 C1 126.1(6) . . ?
N1 C7 H7 117.0 . . ?
C1 C7 H7 117.0 . . ?
N1 C8 C9 107.1(6) . . ?
N1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 C8 113.4(6) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 N2 116.8(6) . . ?
C9 C10 H10A 108.1 . . ?
N2 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
N2 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.8(7) . . ?
C14 C13 C19 123.1(7) . . ?
C18 C13 C19 116.1(7) . . ?
O2 C14 C13 124.4(6) . . ?
O2 C14 C15 117.4(6) . . ?
C13 C14 C15 118.2(7) . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.3(7) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 123.3(8) . . ?
C18 C17 Cl2 118.5(8) . . ?
C16 C17 Cl2 118.2(7) . . ?
C17 C18 C13 117.8(8) . . ?
C17 C18 H18 121.1 . . ?
C13 C18 H18 121.1 . . ?
N3 C19 C13 126.4(6) . . ?
N3 C19 H19 116.8 . . ?
C13 C19 H19 116.8 . . ?
N3 C20 C21 109.8(6) . . ?
N3 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 110.7(6) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 N4 112.2(7) . . ?
C21 C22 H22A 109.2 . . ?
N4 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
N4 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 S1 177.5(7) . . ?
H7A O7 H7B 120.0 . . ?
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 O1 1.879(4) . y
Co1 O2 1.902(5) . y
Co1 N5 1.909(6) . y
Co1 N1 1.935(5) . y
Co1 N3 1.963(5) . y
Co1 N2 2.071(5) . y
S1 C25 1.614(7) . ?
Cl1 C5 1.751(8) . ?
Cl2 C17 1.765(8) . ?
Cl3 O5' 1.362(13) . ?
Cl3 O3 1.363(13) . ?
Cl3 O4' 1.371(12) . ?
Cl3 O4 1.372(14) . ?
Cl3 O3' 1.380(10) . ?
Cl3 O6 1.390(13) . ?
Cl3 O5 1.392(13) . ?
Cl3 O6' 1.430(11) . ?
O1 C2 1.311(7) . ?
O2 C14 1.307(8) . ?
N1 C7 1.271(8) . ?
N1 C8 1.455(9) . ?
N2 C12 1.458(9) . ?
N2 C11 1.461(9) . ?
N2 C10 1.524(9) . ?
N3 C19 1.286(8) . ?
N3 C20 1.475(8) . ?
N4 C23 1.481(14) . ?
N4 C24 1.485(13) . ?
N4 C22 1.494(11) . ?
N4 H4A 0.9100 . ?
N5 C25 1.157(8) . ?
C1 C2 1.405(9) . ?
C1 C6 1.408(10) . ?
C1 C7 1.434(10) . ?
C2 C3 1.384(10) . ?
C3 C4 1.366(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.518(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.508(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.388(9) . ?
C13 C18 1.403(10) . ?
C13 C19 1.440(9) . ?
C14 C15 1.409(10) . ?
C15 C16 1.365(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.563(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.488(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O7 0.91 1.84 2.692(18) 156 .
