#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054746.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_7054746
loop_
_publ_author_name
'Strianese, Maria'
'Mirra, Silvia'
'Bertolasi, Valerio'
'Milione, Stefano'
'Pellecchia, Claudio'
_publ_section_title
;
 Organometallic sulfur complexes: reactivity studies of hydrogen sulfide
 anion with cobaloximes
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4093
_journal_page_last               4099
_journal_paper_doi               10.1039/C5NJ00206K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C20 H38 Co2 N8 O8 S3, K2, 4(H2 O)'
_chemical_formula_sum            'C20 H46 Co2 K2 N8 O12 S3'
_chemical_formula_weight         882.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-28 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.3842(7)
_cell_angle_beta                 108.6656(7)
_cell_angle_gamma                97.8766(8)
_cell_formula_units_Z            2
_cell_length_a                   10.7251(2)
_cell_length_b                   11.4534(2)
_cell_length_c                   16.0740(3)
_cell_measurement_reflns_used    27696
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.30
_cell_volume                     1832.96(6)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27696
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV (Blessing, Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0355
_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)+(0.0478P)²+0.6477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                8614
_reflns_number_total             10526
_reflns_threshold_expression     'I >2sigma(I)'
_cod_data_source_file            c5nj00206k2.cif
_cod_data_source_block           Co2S3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1832.95(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.52684(2) 0.372402(19) 0.717249(14) 0.02355(6) Uani 1 1 d .
N1 N 0.62454(14) 0.32039(14) 0.82059(10) 0.0303(3) Uani 1 1 d .
O1 O 0.65630(14) 0.38431(14) 0.90218(8) 0.0402(3) Uani 1 1 d .
C1 C 0.65112(19) 0.21403(18) 0.81252(13) 0.0363(4) Uani 1 1 d .
C2 C 0.60049(19) 0.15508(17) 0.72075(14) 0.0359(4) Uani 1 1 d .
N2 N 0.53959(15) 0.22262(13) 0.66605(10) 0.0300(3) Uani 1 1 d .
O2 O 0.48748(14) 0.18342(13) 0.57752(9) 0.0396(3) Uani 1 1 d .
N3 N 0.51793(15) 0.52532(13) 0.76623(10) 0.0293(3) Uani 1 1 d .
O3 O 0.56955(15) 0.56683(13) 0.85474(9) 0.0406(3) Uani 1 1 d .
H3O H 0.619(3) 0.494(3) 0.883(2) 0.088(10) Uiso 1 1 d .
C3 C 0.46358(19) 0.59543(16) 0.71219(14) 0.0339(4) Uani 1 1 d .
C4 C 0.40972(18) 0.53644(18) 0.62028(13) 0.0348(4) Uani 1 1 d .
N4 N 0.43025(15) 0.42715(14) 0.61309(10) 0.0305(3) Uani 1 1 d .
O4 O 0.38501(15) 0.36118(16) 0.53068(9) 0.0434(3) Uani 1 1 d .
H4O H 0.411(3) 0.296(3) 0.5400(19) 0.058(8) Uiso 1 1 d .
C5 C 0.7220(3) 0.1562(3) 0.88947(18) 0.0591(7) Uani 1 1 d .
H5A H 0.7893 0.2149 0.9333 0.089 Uiso 1 1 calc R
H5B H 0.7632 0.0952 0.8695 0.089 Uiso 1 1 calc R
H5C H 0.6589 0.1214 0.9151 0.089 Uiso 1 1 calc R
C6 C 0.6134(3) 0.0305(2) 0.6923(2) 0.0556(6) Uani 1 1 d .
H6A H 0.5560 0.0045 0.6319 0.083 Uiso 1 1 calc R
H6B H 0.5880 -0.0213 0.7300 0.083 Uiso 1 1 calc R
H6C H 0.7044 0.0282 0.6966 0.083 Uiso 1 1 calc R
C7 C 0.4579(3) 0.72176(19) 0.74089(19) 0.0545(6) Uani 1 1 d .
H7A H 0.3855 0.7239 0.7636 0.082 Uiso 1 1 calc R
H7B H 0.4439 0.7646 0.6911 0.082 Uiso 1 1 calc R
H7C H 0.5405 0.7580 0.7865 0.082 Uiso 1 1 calc R
C8 C 0.3410(3) 0.5937(3) 0.54275(17) 0.0576(7) Uani 1 1 d .
H8A H 0.4049 0.6260 0.5168 0.086 Uiso 1 1 calc R
H8B H 0.3015 0.6566 0.5621 0.086 Uiso 1 1 calc R
H8C H 0.2726 0.5354 0.4994 0.086 Uiso 1 1 calc R
C9 C 0.70102(19) 0.44473(19) 0.70059(13) 0.0377(4) Uani 1 1 d .
H9A H 0.7368 0.3805 0.6777 0.045 Uiso 1 1 calc R
H9B H 0.6795 0.4964 0.6554 0.045 Uiso 1 1 calc R
C10 C 0.8103(2) 0.5156(2) 0.78174(17) 0.0525(6) Uani 1 1 d .
H10A H 0.7758 0.5775 0.8072 0.079 Uiso 1 1 calc R
H10B H 0.8836 0.5504 0.7648 0.079 Uiso 1 1 calc R
H10C H 0.8408 0.4637 0.8246 0.079 Uiso 1 1 calc R
S1 S 0.32120(4) 0.29159(4) 0.73552(3) 0.02947(9) Uani 1 1 d .
S2 S 0.35511(5) 0.17020(4) 0.82388(3) 0.03379(10) Uani 1 1 d .
S3 S 0.30191(5) -0.00243(4) 0.76153(3) 0.03296(10) Uani 1 1 d .
Co2 Co 0.08015(2) -0.07800(2) 0.753629(16) 0.02919(7) Uani 1 1 d .
N5 N 0.12741(17) -0.22839(14) 0.77188(12) 0.0391(4) Uani 1 1 d .
O5 O 0.18074(18) -0.25726(15) 0.85404(11) 0.0536(4) Uani 1 1 d .
C11 C 0.1010(2) -0.30526(17) 0.70076(16) 0.0414(5) Uani 1 1 d .
C12 C 0.0475(2) -0.25528(17) 0.61907(15) 0.0395(4) Uani 1 1 d .
N6 N 0.03582(15) -0.14430(13) 0.63484(11) 0.0335(3) Uani 1 1 d .
O6 O -0.00994(15) -0.08369(13) 0.56645(9) 0.0413(3) Uani 1 1 d .
N7 N 0.12151(16) -0.00922(15) 0.87184(11) 0.0363(3) Uani 1 1 d .
O7 O 0.18002(19) -0.06411(17) 0.94236(10) 0.0554(4) Uani 1 1 d .
H7O H 0.177(3) -0.146(3) 0.911(2) 0.088(11) Uiso 1 1 d .
C13 C 0.0981(2) 0.09721(18) 0.88683(13) 0.0372(4) Uani 1 1 d .
C14 C 0.03866(18) 0.14357(16) 0.80368(13) 0.0339(4) Uani 1 1 d .
N8 N 0.02326(15) 0.06781(13) 0.73479(10) 0.0313(3) Uani 1 1 d .
O8 O -0.03002(15) 0.09945(13) 0.65233(10) 0.0411(3) Uani 1 1 d .
H8O H -0.022(3) 0.029(3) 0.612(2) 0.094(11) Uiso 1 1 d .
C15 C 0.1209(3) -0.43210(19) 0.7032(2) 0.0593(7) Uani 1 1 d .
H15A H 0.1711 -0.4416 0.7627 0.089 Uiso 1 1 calc R
H15B H 0.1689 -0.4522 0.6643 0.089 Uiso 1 1 calc R
H15C H 0.0355 -0.4837 0.6843 0.089 Uiso 1 1 calc R
C16 C 0.0048(3) -0.3209(2) 0.52704(18) 0.0575(6) Uani 1 1 d .
H16A H -0.0902 -0.3279 0.4997 0.086 Uiso 1 1 calc R
H16B H 0.0278 -0.3989 0.5292 0.086 Uiso 1 1 calc R
H16C H 0.0493 -0.2780 0.4930 0.086 Uiso 1 1 calc R
C17 C 0.1280(3) 0.1633(3) 0.97751(16) 0.0570(6) Uani 1 1 d .
H17A H 0.0477 0.1563 0.9925 0.086 Uiso 1 1 calc R
H17B H 0.1612 0.2459 0.9786 0.086 Uiso 1 1 calc R
H17C H 0.1941 0.1303 1.0198 0.086 Uiso 1 1 calc R
C18 C 0.0003(2) 0.26358(18) 0.79704(17) 0.0461(5) Uani 1 1 d .
H18A H 0.0505 0.3079 0.7668 0.069 Uiso 1 1 calc R
H18B H 0.0193 0.3054 0.8556 0.069 Uiso 1 1 calc R
H18C H -0.0935 0.2547 0.7645 0.069 Uiso 1 1 calc R
C19 C -0.1041(2) -0.14731(19) 0.75805(17) 0.0461(5) Uani 1 1 d .
H19A H -0.0912 -0.2045 0.7995 0.055 Uiso 1 1 calc R
H19B H -0.1378 -0.0830 0.7828 0.055 Uiso 1 1 calc R
C20 C -0.2107(3) -0.2070(3) 0.6740(2) 0.0675(8) Uani 1 1 d .
H20A H -0.2250 -0.1525 0.6313 0.101 Uiso 1 1 calc R
H20B H -0.2921 -0.2310 0.6856 0.101 Uiso 1 1 calc R
H20C H -0.1835 -0.2758 0.6510 0.101 Uiso 1 1 calc R
K1 K 0.23332(5) 0.07016(5) 0.56831(3) 0.04668(12) Uani 1 1 d .
K2 K 0.53705(6) 0.32521(4) 1.02785(4) 0.05460(14) Uani 1 1 d .
O1W O 0.3316(2) 0.44207(18) 0.92673(14) 0.0595(5) Uani 1 1 d .
H11W H 0.315(3) 0.415(3) 0.876(3) 0.083(11) Uiso 1 1 d .
H12W H 0.265(3) 0.453(3) 0.930(2) 0.072(11) Uiso 1 1 d .
O2W O 0.4805(3) 0.10178(18) 1.06083(15) 0.0872(7) Uani 1 1 d .
H21W H 0.5772 0.1111 1.0669 0.131 Uiso 1 1 d .
H22W H 0.4241 0.0612 1.0163 0.131 Uiso 1 1 d .
O3W O 0.2861(3) -0.1268(2) 0.47801(15) 0.0679(5) Uani 1 1 d .
H31W H 0.214(5) -0.148(4) 0.429(4) 0.140(19) Uiso 1 1 d .
H32W H 0.360(5) -0.128(4) 0.480(3) 0.120(17) Uiso 1 1 d .
O4W O 0.1122(3) 0.5357(4) 0.9544(3) 0.1581(17) Uani 1 1 d .
H41W H 0.1071 0.4638 0.9838 0.237 Uiso 1 1 d .
H42W H 0.0851 0.5329 0.8841 0.237 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N1 Co1 N2 82.07(7) . .
N1 Co1 N3 98.84(7) . .
N2 Co1 N3 177.84(7) . .
N1 Co1 N4 179.07(7) . .
N2 Co1 N4 98.41(7) . .
N3 Co1 N4 80.64(7) . .
N1 Co1 C9 89.92(7) . .
N2 Co1 C9 89.95(8) . .
N3 Co1 C9 88.09(8) . .
N4 Co1 C9 89.29(7) . .
N1 Co1 S1 91.09(5) . .
N2 Co1 S1 90.95(5) . .
N3 Co1 S1 90.98(5) . .
N4 Co1 S1 89.70(5) . .
C9 Co1 S1 178.73(6) . .
C1 N1 O1 120.27(15) . .
C1 N1 Co1 116.75(13) . .
O1 N1 Co1 122.68(12) . .
N1 O1 K2 124.29(11) . .
N1 O1 H3O 103.2(14) . .
K2 O1 H3O 103.3(14) . .
N1 C1 C2 112.79(16) . .
N1 C1 C5 123.5(2) . .
C2 C1 C5 123.67(19) . .
N2 C2 C1 112.17(16) . .
N2 C2 C6 123.5(2) . .
C1 C2 C6 124.32(19) . .
C2 N2 O2 120.59(15) . .
C2 N2 Co1 116.16(13) . .
O2 N2 Co1 123.24(11) . .
C2 N2 K1 104.60(12) . .
O2 N2 K1 56.98(8) . .
Co1 N2 K1 108.03(6) . .
N2 O2 K1 99.10(10) . .
C3 N3 O3 118.80(15) . .
C3 N3 Co1 117.75(13) . .
O3 N3 Co1 123.40(12) . .
N3 O3 K2 132.52(11) . 2_667
N3 O3 H3O 103.2(17) . .
K2 O3 H3O 110.1(17) 2_667 .
N3 C3 C4 111.98(16) . .
N3 C3 C7 123.7(2) . .
C4 C3 C7 124.32(19) . .
N4 C4 C3 112.02(15) . .
N4 C4 C8 123.3(2) . .
C3 C4 C8 124.72(19) . .
C4 N4 O4 118.36(15) . .
C4 N4 Co1 117.41(13) . .
O4 N4 Co1 124.18(12) . .
N4 O4 H4O 103.7(19) . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 Co1 117.09(14) . .
C10 C9 H9A 108.0 . .
Co1 C9 H9A 108.0 . .
C10 C9 H9B 108.0 . .
Co1 C9 H9B 108.0 . .
H9A C9 H9B 107.3 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
S2 S1 Co1 109.63(2) . .
S2 S1 K1 89.66(2) . .
Co1 S1 K1 95.643(17) . .
S3 S2 S1 112.49(3) . .
S3 S2 K2 138.82(2) . .
S1 S2 K2 107.44(2) . .
S2 S3 Co2 109.11(2) . .
S2 S3 K1 94.00(2) . .
Co2 S3 K1 97.837(18) . .
N6 Co2 N8 98.14(7) . .
N6 Co2 N7 178.63(7) . .
N8 Co2 N7 80.61(7) . .
N6 Co2 N5 81.61(7) . .
N8 Co2 N5 176.77(7) . .
N7 Co2 N5 99.60(7) . .
N6 Co2 C19 92.76(9) . .
N8 Co2 C19 89.51(8) . .
N7 Co2 C19 86.68(9) . .
N5 Co2 C19 87.29(8) . .
N6 Co2 S3 91.16(5) . .
N8 Co2 S3 93.30(5) . .
N7 Co2 S3 89.48(5) . .
N5 Co2 S3 89.92(5) . .
C19 Co2 S3 174.82(7) . .
C11 N5 O5 121.52(17) . .
C11 N5 Co2 116.20(14) . .
O5 N5 Co2 122.24(14) . .
N5 O5 K2 136.97(12) . 2_657
N5 C11 C12 112.78(17) . .
N5 C11 C15 123.3(2) . .
C12 C11 C15 123.9(2) . .
N6 C12 C11 112.03(18) . .
N6 C12 C16 122.1(2) . .
C11 C12 C16 125.83(19) . .
C12 N6 O6 119.75(17) . .
C12 N6 Co2 117.14(14) . .
O6 N6 Co2 123.09(11) . .
N6 O6 K1 142.08(11) . 2_556
N6 O6 K1 102.89(10) . .
K1 O6 K1 114.86(5) 2_556 .
N6 O6 H8O 101.8(14) . .
K1 O6 H8O 88.9(14) 2_556 .
K1 O6 H8O 79.6(14) . .
C13 N7 O7 118.79(17) . .
C13 N7 Co2 118.12(13) . .
O7 N7 Co2 123.03(13) . .
N7 O7 H7O 100.6(19) . .
N7 C13 C14 111.39(17) . .
N7 C13 C17 123.8(2) . .
C14 C13 C17 124.79(19) . .
N8 C14 C13 111.99(16) . .
N8 C14 C18 122.72(19) . .
C13 C14 C18 125.29(18) . .
C14 N8 O8 118.51(15) . .
C14 N8 Co2 117.86(13) . .
O8 N8 Co2 123.60(12) . .
N8 O8 H8O 102(2) . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 Co2 118.73(18) . .
C20 C19 H19A 107.6 . .
Co2 C19 H19A 107.6 . .
C20 C19 H19B 107.6 . .
Co2 C19 H19B 107.6 . .
H19A C19 H19B 107.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O6 K1 O3W 93.60(6) 2_556 .
O6 K1 O2 122.01(5) 2_556 .
O3W K1 O2 85.65(7) . .
O6 K1 O6 65.14(5) 2_556 .
O3W K1 O6 87.08(7) . .
O2 K1 O6 170.11(5) . .
O6 K1 S3 136.62(4) 2_556 .
O3W K1 S3 100.43(5) . .
O2 K1 S3 99.99(3) . .
O6 K1 S3 74.76(3) . .
O6 K1 N2 138.49(4) 2_556 .
O3W K1 N2 100.42(6) . .
O2 K1 N2 23.92(4) . .
O6 K1 N2 153.51(4) . .
S3 K1 N2 78.89(3) . .
O6 K1 S1 114.29(4) 2_556 .
O3W K1 S1 151.55(6) . .
O2 K1 S1 75.11(3) . .
O6 K1 S1 109.04(3) . .
S3 K1 S1 63.550(14) . .
N2 K1 S1 55.10(3) . .
O6 K1 K1 34.06(3) 2_556 2_556
O3W K1 K1 90.24(6) . 2_556
O2 K1 K1 155.46(4) . 2_556
O6 K1 K1 31.08(3) . 2_556
S3 K1 K1 104.553(19) . 2_556
N2 K1 K1 168.10(3) . 2_556
S1 K1 K1 115.81(2) . 2_556
O6 K1 H8O 65.4(7) 2_556 .
O3W K1 H8O 115.4(7) . .
O2 K1 H8O 158.1(7) . .
O6 K1 H8O 28.4(7) . .
S3 K1 H8O 71.5(7) . .
N2 K1 H8O 136.6(7) . .
S1 K1 H8O 83.1(7) . .
K1 K1 H8O 38.8(7) 2_556 .
O2W K2 O1W 153.60(7) . 2_667
O2W K2 O3 96.27(7) . 2_667
O1W K2 O3 74.05(6) 2_667 2_667
O2W K2 O1 123.90(7) . .
O1W K2 O1 70.25(6) 2_667 .
O3 K2 O1 139.77(5) 2_667 .
O2W K2 O1W 121.36(7) . .
O1W K2 O1W 79.87(7) 2_667 .
O3 K2 O1W 72.64(6) 2_667 .
O1 K2 O1W 83.28(6) . .
O2W K2 O5 73.36(7) . 2_657
O1W K2 O5 85.94(6) 2_667 2_657
O3 K2 O5 107.28(5) 2_667 2_657
O1 K2 O5 88.26(4) . 2_657
O1W K2 O5 165.28(6) . 2_657
O2W K2 S2 76.39(5) . .
O1W K2 S2 129.42(5) 2_667 .
O3 K2 S2 125.01(4) 2_667 .
O1 K2 S2 69.29(3) . .
O1W K2 S2 66.49(4) . .
O5 K2 S2 121.44(4) 2_657 .
O2W K2 K2 156.68(7) . 2_667
O1W K2 K2 40.91(5) 2_667 2_667
O3 K2 K2 68.03(4) 2_667 2_667
O1 K2 K2 72.93(3) . 2_667
O1W K2 K2 38.96(4) . 2_667
O5 K2 K2 126.74(4) 2_657 2_667
S2 K2 K2 98.06(2) . 2_667
O2W K2 H21W 21.59(6) . .
O1W K2 H21W 139.42(5) 2_667 .
O3 K2 H21W 109.60(4) 2_667 .
O1 K2 H21W 109.46(4) . .
O1W K2 H21W 140.59(5) . .
O5 K2 H21W 53.88(3) 2_657 .
S2 K2 H21W 82.992(15) . .
K2 K2 H21W 177.61(3) 2_667 .
O2W K2 H22W 14.67(5) . .
O1W K2 H22W 168.27(5) 2_667 .
O3 K2 H22W 101.88(4) 2_667 .
O1 K2 H22W 116.61(3) . .
O1W K2 H22W 109.73(5) . .
O5 K2 H22W 84.83(3) 2_657 .
S2 K2 H22W 62.018(12) . .
K2 K2 H22W 148.21(3) 2_667 .
H21W K2 H22W 30.968(6) . .
K2 O1W K2 100.13(7) 2_667 .
K2 O1W H11W 115(3) 2_667 .
K2 O1W H11W 106(2) . .
K2 O1W H12W 97(3) 2_667 .
K2 O1W H12W 133(3) . .
H11W O1W H12W 105(4) . .
K2 O2W H21W 76.71(12) . .
K2 O2W H22W 109.52(17) . .
H21W O2W H22W 119.4(3) . .
K1 O3W H31W 104(3) . .
K1 O3W H32W 119(3) . .
H31W O3W H32W 125(4) . .
H41W O4W H42W 123.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.8587(14) .
Co1 N2 1.8736(15) .
Co1 N3 1.8793(14) .
Co1 N4 1.8800(15) .
Co1 C9 2.0458(19) .
Co1 S1 2.3902(5) .
N1 C1 1.293(2) .
N1 O1 1.356(2) .
O1 K2 2.8013(15) .
O1 H3O 1.40(4) .
C1 C2 1.458(3) .
C1 C5 1.495(3) .
C2 N2 1.303(2) .
C2 C6 1.496(3) .
N2 O2 1.357(2) .
N2 K1 3.3041(16) .
O2 K1 2.8057(16) .
N3 C3 1.294(2) .
N3 O3 1.361(2) .
O3 K2 2.7799(15) 2_667
O3 H3O 1.11(4) .
C3 C4 1.460(3) .
C3 C7 1.492(3) .
C4 N4 1.301(2) .
C4 C8 1.491(3) .
N4 O4 1.364(2) .
O4 H4O 0.85(3) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.515(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
S1 S2 2.0643(6) .
S1 K1 3.3148(7) .
S2 S3 2.0475(6) .
S2 K2 3.4018(7) .
S3 Co2 2.3757(5) .
S3 K1 3.1730(7) .
Co2 N6 1.8699(16) .
Co2 N8 1.8731(14) .
Co2 N7 1.8739(17) .
Co2 N5 1.8838(15) .
Co2 C19 2.052(2) .
N5 C11 1.303(3) .
N5 O5 1.353(2) .
O5 K2 3.2582(17) 2_657
C11 C12 1.460(3) .
C11 C15 1.499(3) .
C12 N6 1.303(2) .
C12 C16 1.492(3) .
N6 O6 1.350(2) .
O6 K1 2.7016(14) 2_556
O6 K1 2.9313(16) .
O6 H8O 1.46(4) .
N7 C13 1.294(3) .
N7 O7 1.364(2) .
O7 H7O 1.02(4) .
C13 C14 1.468(3) .
C13 C17 1.493(3) .
C14 N8 1.292(2) .
C14 C18 1.491(3) .
N8 O8 1.370(2) .
O8 H8O 1.02(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.491(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
K1 O6 2.7016(14) 2_556
K1 O3W 2.789(2) .
K1 K1 4.7487(9) 2_556
K1 H8O 3.03(4) .
K2 O2W 2.689(2) .
K2 O1W 2.751(2) 2_667
K2 O3 2.7799(15) 2_667
K2 O1W 2.866(2) .
K2 O5 3.2582(18) 2_657
K2 K2 4.3074(10) 2_667
K2 H21W 2.6450(5) .
K2 H22W 3.0645(5) .
O1W K2 2.751(2) 2_667
O1W H11W 0.80(4) .
O1W H12W 0.77(3) .
O2W H21W 1.000(3) .
O2W H22W 0.824(2) .
O3W H31W 0.89(5) .
O3W H32W 0.79(5) .
O4W H41W 0.990(5) .
O4W H42W 1.070(4) .
