#------------------------------------------------------------------------------
#$Date: 2017-02-17 12:03:33 +0200 (Fri, 17 Feb 2017) $
#$Revision: 192229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/52/1545284.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_1545284
loop_
_publ_author_name
'N.N. Golovnev'
'M.S. Molokeev'
'A.I. Smolentsev'
'M.K. Lesnikov'
_publ_section_title
;
 Structure of
 Tetrakis((1,3-Diethyl-2-Thiobarbiturato)(Butanol-1))dicobalt(II)
;
_journal_issue                   2
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              82
_journal_page_last               85
_journal_paper_doi               10.7868/S0132344X17010030
_journal_volume                  43
_journal_year                    2017
_chemical_formula_moiety         'C48 H84 Co2 N8 O12 S4'
_chemical_formula_sum            'C48 H84 Co2 N8 O12 S4'
_chemical_formula_weight         1211.33
_chemical_name_systematic
;
Bis( 2-1,3-diethyl-2-thiobarbiturato O,O')-bis(1,3-diethyl-2-thiobarbiturato O)-
tetra(butan-1-ol)-di-cobalt(II) 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.196(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7185(5)
_cell_length_b                   21.9851(11)
_cell_length_c                   12.7235(7)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.44
_cell_volume                     2996.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ 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  0.0627
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5669
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+34.3387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4748
_reflns_number_total             5669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CoDetba21-butanol2.cif
_cod_data_source_block           h
_cod_database_code               1545284
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.72782(8) 0.01280(4) 0.37303(7) 0.0269(2) Uani 1 1 d . . . . .
S1 S 0.30848(19) 0.22302(10) 0.28450(18) 0.0483(5) Uani 1 1 d . . . . .
O1A O 0.2235(4) 0.0512(2) 0.5210(3) 0.0288(10) Uani 1 1 d . . . . .
O2A O 0.5671(4) 0.0371(2) 0.3060(3) 0.0330(11) Uani 1 1 d . . . . .
N1A N 0.4456(5) 0.1229(3) 0.3063(4) 0.0314(13) Uani 1 1 d . . . . .
N3A N 0.2702(5) 0.1282(2) 0.4104(4) 0.0270(12) Uani 1 1 d . . . . .
C2A C 0.3430(6) 0.1558(3) 0.3364(5) 0.0312(15) Uani 1 1 d . . . . .
C4A C 0.2956(6) 0.0708(3) 0.4516(5) 0.0235(13) Uani 1 1 d . . . . .
C5A C 0.3962(6) 0.0389(3) 0.4140(5) 0.0274(14) Uani 1 1 d . . . . .
H5A H 0.4121 -0.0012 0.4387 0.033 Uiso 1 1 calc R U . . .
C6A C 0.4728(6) 0.0637(3) 0.3428(5) 0.0298(14) Uani 1 1 d . . . . .
C7A C 0.5345(6) 0.1504(4) 0.2335(6) 0.0406(18) Uani 1 1 d . . . . .
H7A1 H 0.6200 0.1360 0.2520 0.049 Uiso 1 1 calc R U . . .
H7A2 H 0.5335 0.1952 0.2414 0.049 Uiso 1 1 calc R U . . .
C8A C 0.5010(8) 0.1338(4) 0.1195(6) 0.056(2) Uani 1 1 d . . . . .
H8A1 H 0.5042 0.0896 0.1110 0.084 Uiso 1 1 calc R U . . .
H8A2 H 0.5607 0.1529 0.0732 0.084 Uiso 1 1 calc R U . . .
H8A3 H 0.4166 0.1484 0.1008 0.084 Uiso 1 1 calc R U . . .
C9A C 0.1652(6) 0.1633(3) 0.4529(6) 0.0327(15) Uani 1 1 d . . . . .
H9A1 H 0.1014 0.1346 0.4775 0.039 Uiso 1 1 calc R U . . .
H9A2 H 0.1261 0.1883 0.3959 0.039 Uiso 1 1 calc R U . . .
C10A C 0.2068(8) 0.2039(3) 0.5421(6) 0.0454(19) Uani 1 1 d . . . . .
H10A H 0.2419 0.1791 0.6000 0.068 Uiso 1 1 calc R U . . .
H10B H 0.1352 0.2270 0.5664 0.068 Uiso 1 1 calc R U . . .
H10C H 0.2705 0.2321 0.5182 0.068 Uiso 1 1 calc R U . . .
S2 S 0.81830(19) 0.27414(8) 0.66874(18) 0.0463(5) Uani 1 1 d . . . . .
O1B O 0.7260(4) 0.0904(2) 0.4584(4) 0.0318(10) Uani 1 1 d . . . . .
O2B O 1.0332(4) 0.0780(2) 0.7337(4) 0.0405(12) Uani 1 1 d . . . . .
N1B N 0.9336(5) 0.1674(2) 0.6931(4) 0.0273(12) Uani 1 1 d . . . . .
N3B N 0.7810(5) 0.1728(2) 0.5558(4) 0.0290(12) Uani 1 1 d . . . . .
C2B C 0.8456(6) 0.2014(3) 0.6371(5) 0.0299(14) Uani 1 1 d . . . . .
C4B C 0.7957(6) 0.1103(3) 0.5333(5) 0.0271(14) Uani 1 1 d . . . . .
C5B C 0.8837(6) 0.0783(3) 0.5925(5) 0.0285(14) Uani 1 1 d . . . . .
H5B H 0.8973 0.0366 0.5769 0.034 Uiso 1 1 calc R U . . .
C6B C 0.9529(6) 0.1051(3) 0.6741(5) 0.0286(14) Uani 1 1 d . . . . .
C7B C 1.0119(6) 0.1954(3) 0.7785(6) 0.0348(16) Uani 1 1 d . . . . .
H7B1 H 1.0230 0.2392 0.7632 0.042 Uiso 1 1 calc R U . . .
H7B2 H 1.0953 0.1761 0.7808 0.042 Uiso 1 1 calc R U . . .
C8B C 0.9552(9) 0.1887(5) 0.8837(6) 0.061(3) Uani 1 1 d . . . . .
H8B1 H 0.8761 0.2110 0.8839 0.092 Uiso 1 1 calc R U . . .
H8B2 H 1.0126 0.2051 0.9384 0.092 Uiso 1 1 calc R U . . .
H8B3 H 0.9399 0.1455 0.8976 0.092 Uiso 1 1 calc R U . . .
C9B C 0.6894(7) 0.2071(3) 0.4901(6) 0.0379(17) Uani 1 1 d . . . . .
H9B1 H 0.6894 0.1914 0.4172 0.046 Uiso 1 1 calc R U . . .
H9B2 H 0.7146 0.2504 0.4885 0.046 Uiso 1 1 calc R U . . .
C10B C 0.5587(7) 0.2025(3) 0.5305(7) 0.0442(19) Uani 1 1 d . . . . .
H10D H 0.5315 0.1599 0.5287 0.066 Uiso 1 1 calc R U . . .
H10E H 0.5015 0.2270 0.4860 0.066 Uiso 1 1 calc R U . . .
H10F H 0.5584 0.2176 0.6030 0.066 Uiso 1 1 calc R U . . .
O1C O 0.8870(5) 0.0300(2) 0.2999(5) 0.0470(14) Uani 1 1 d . . . . .
H1C H 0.929(8) -0.006(4) 0.294(7) 0.056 Uiso 1 1 d . U . . .
O1D O 0.7144(5) -0.0647(3) 0.2705(5) 0.0516(16) Uani 1 1 d . . . . .
H1D H 0.787(9) -0.080(4) 0.265(7) 0.062 Uiso 1 1 d . U . . .
C2D1 C 0.6259(13) -0.0859(7) 0.1888(11) 0.037(3) Uani 0.5 1 d D U P A 1
H2D1 H 0.6646 -0.1158 0.1419 0.044 Uiso 0.5 1 calc R U P A 1
H2D2 H 0.5918 -0.0516 0.1461 0.044 Uiso 0.5 1 calc R U P A 1
C3D1 C 0.5247(15) -0.1154(9) 0.2539(12) 0.059(3) Uani 0.5 1 d D U P A 1
H3D1 H 0.5593 -0.1515 0.2913 0.071 Uiso 0.5 1 calc R U P A 1
H3D2 H 0.4956 -0.0862 0.3068 0.071 Uiso 0.5 1 calc R U P A 1
C4D1 C 0.4155(19) -0.1344(9) 0.1800(19) 0.075(5) Uani 0.5 1 d D U P A 1
H4D1 H 0.3621 -0.1640 0.2160 0.090 Uiso 0.5 1 calc R U P A 1
H4D2 H 0.4477 -0.1542 0.1167 0.090 Uiso 0.5 1 calc R U P A 1
C5D1 C 0.3379(18) -0.0780(9) 0.1475(18) 0.072(4) Uani 0.5 1 d D U P A 1
H5D1 H 0.3288 -0.0515 0.2087 0.108 Uiso 0.5 1 calc R U P A 1
H5D2 H 0.2552 -0.0908 0.1204 0.108 Uiso 0.5 1 calc R U P A 1
H5D3 H 0.3804 -0.0557 0.0926 0.108 Uiso 0.5 1 calc R U P A 1
C2C1 C 0.9696(18) 0.0808(12) 0.2958(16) 0.049(4) Uani 0.5 1 d D U P B 1
H2C1 H 1.0432 0.0735 0.3434 0.059 Uiso 0.5 1 calc R U P B 1
H2C2 H 0.9265 0.1177 0.3204 0.059 Uiso 0.5 1 calc R U P B 1
C4C1 C 1.116(2) 0.0446(11) 0.1622(18) 0.087(5) Uani 0.5 1 d D U P B 1
H4C1 H 1.1787 0.0462 0.2216 0.105 Uiso 0.5 1 calc R U P B 1
H4C2 H 1.0787 0.0034 0.1616 0.105 Uiso 0.5 1 calc R U P B 1
C5C1 C 1.184(3) 0.0534(17) 0.060(2) 0.105(8) Uani 0.5 1 d D U P B 1
H5C1 H 1.1250 0.0479 0.0001 0.157 Uiso 0.5 1 calc R U P B 1
H5C2 H 1.2513 0.0234 0.0562 0.157 Uiso 0.5 1 calc R U P B 1
H5C3 H 1.2193 0.0945 0.0583 0.157 Uiso 0.5 1 calc R U P B 1
C3C1 C 1.013(2) 0.0914(12) 0.1825(15) 0.060(5) Uani 0.5 1 d D U P B 1
H3C1 H 0.9423 0.0859 0.1311 0.072 Uiso 0.5 1 calc R U P B 1
H3C2 H 1.0458 0.1332 0.1753 0.072 Uiso 0.5 1 calc R U P B 1
C4C2 C 1.036(2) 0.0542(12) 0.1083(16) 0.087(5) Uani 0.5 1 d D . P B 2
H4C3 H 0.9550 0.0641 0.0720 0.105 Uiso 0.5 1 calc R U P B 2
H4C4 H 1.0376 0.0098 0.1219 0.105 Uiso 0.5 1 calc R U P B 2
C5C2 C 1.143(3) 0.0715(16) 0.038(3) 0.105(8) Uani 0.5 1 d D . P B 2
H5C4 H 1.1273 0.1118 0.0074 0.157 Uiso 0.5 1 calc R U P B 2
H5C5 H 1.1494 0.0415 -0.0185 0.157 Uiso 0.5 1 calc R U P B 2
H5C6 H 1.2217 0.0723 0.0801 0.157 Uiso 0.5 1 calc R U P B 2
C2C2 C 0.9247(16) 0.0851(12) 0.2713(18) 0.049(4) Uani 0.5 1 d D . P B 2
H2C3 H 0.9338 0.1105 0.3353 0.059 Uiso 0.5 1 calc R U P B 2
H2C4 H 0.8578 0.1034 0.2258 0.059 Uiso 0.5 1 calc R U P B 2
C3C2 C 1.0473(18) 0.0886(13) 0.2129(16) 0.060(5) Uani 0.5 1 d D . P B 2
H3C3 H 1.0679 0.1318 0.1994 0.072 Uiso 0.5 1 calc R U P B 2
H3C4 H 1.1159 0.0709 0.2573 0.072 Uiso 0.5 1 calc R U P B 2
C2D2 C 0.6743(11) -0.0582(7) 0.1691(12) 0.037(3) Uani 0.5 1 d D . P A 2
H2D3 H 0.7179 -0.0884 0.1260 0.044 Uiso 0.5 1 calc R U P A 2
H2D4 H 0.6984 -0.0173 0.1446 0.044 Uiso 0.5 1 calc R U P A 2
C3D2 C 0.5344(12) -0.0660(7) 0.1495(14) 0.059(3) Uani 0.5 1 d D . P A 2
H3D3 H 0.5117 -0.0605 0.0740 0.071 Uiso 0.5 1 calc R U P A 2
H3D4 H 0.4882 -0.0356 0.1904 0.071 Uiso 0.5 1 calc R U P A 2
C4D2 C 0.5024(14) -0.1309(7) 0.1851(19) 0.075(5) Uani 0.5 1 d D . P A 2
H4D3 H 0.5417 -0.1616 0.1401 0.090 Uiso 0.5 1 calc R U P A 2
H4D4 H 0.5303 -0.1378 0.2592 0.090 Uiso 0.5 1 calc R U P A 2
C5D2 C 0.3592(15) -0.1334(10) 0.172(2) 0.072(4) Uani 0.5 1 d D . P A 2
H5D4 H 0.3222 -0.1092 0.2279 0.108 Uiso 0.5 1 calc R U P A 2
H5D5 H 0.3312 -0.1757 0.1773 0.108 Uiso 0.5 1 calc R U P A 2
H5D6 H 0.3328 -0.1168 0.1034 0.108 Uiso 0.5 1 calc R U P A 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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'
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
O2A Co O1A 133.15(19) . 3_656
O2A Co O1C 119.6(2) . .
O1A Co O1C 103.9(2) 3_656 .
O2A Co O1B 88.69(19) . .
O1A Co O1B 103.77(19) 3_656 .
O1C Co O1B 96.6(2) . .
O2A Co O1D 85.2(2) . .
O1A Co O1D 82.0(2) 3_656 .
O1C Co O1D 84.6(2) . .
O1B Co O1D 173.5(2) . .
C4A O1A Co 123.8(4) . 3_656
C6A O2A Co 131.4(4) . .
C2A N1A C6A 123.3(6) . .
C2A N1A C7A 119.8(6) . .
C6A N1A C7A 116.9(6) . .
C2A N3A C4A 123.1(5) . .
C2A N3A C9A 118.4(5) . .
C4A N3A C9A 118.4(5) . .
N1A C2A N3A 115.7(6) . .
N1A C2A S1 121.7(5) . .
N3A C2A S1 122.6(5) . .
O1A C4A C5A 124.8(6) . .
O1A C4A N3A 117.0(5) . .
C5A C4A N3A 118.2(6) . .
C6A C5A C4A 121.7(6) . .
C6A C5A H5A 119.2 . .
C4A C5A H5A 119.2 . .
O2A C6A C5A 124.7(6) . .
O2A C6A N1A 117.4(6) . .
C5A C6A N1A 117.9(6) . .
N1A C7A C8A 111.3(6) . .
N1A C7A H7A1 109.4 . .
C8A C7A H7A1 109.4 . .
N1A C7A H7A2 109.4 . .
C8A C7A H7A2 109.4 . .
H7A1 C7A H7A2 108.0 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N3A C9A C10A 112.2(6) . .
N3A C9A H9A1 109.2 . .
C10A C9A H9A1 109.2 . .
N3A C9A H9A2 109.2 . .
C10A C9A H9A2 109.2 . .
H9A1 C9A H9A2 107.9 . .
C9A C10A H10A 109.5 . .
C9A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C4B O1B Co 132.7(4) . .
C2B N1B C6B 122.7(5) . .
C2B N1B C7B 120.7(5) . .
C6B N1B C7B 116.6(5) . .
C2B N3B C4B 122.7(6) . .
C2B N3B C9B 119.8(5) . .
C4B N3B C9B 117.4(6) . .
N3B C2B N1B 117.0(5) . .
N3B C2B S2 122.0(5) . .
N1B C2B S2 121.0(5) . .
O1B C4B C5B 127.3(6) . .
O1B C4B N3B 114.9(6) . .
C5B C4B N3B 117.7(6) . .
C4B C5B C6B 121.9(6) . .
C4B C5B H5B 119.0 . .
C6B C5B H5B 119.0 . .
O2B C6B C5B 125.3(6) . .
O2B C6B N1B 117.0(6) . .
C5B C6B N1B 117.7(6) . .
N1B C7B C8B 112.1(6) . .
N1B C7B H7B1 109.2 . .
C8B C7B H7B1 109.2 . .
N1B C7B H7B2 109.2 . .
C8B C7B H7B2 109.2 . .
H7B1 C7B H7B2 107.9 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N3B C9B C10B 112.2(6) . .
N3B C9B H9B1 109.2 . .
C10B C9B H9B1 109.2 . .
N3B C9B H9B2 109.2 . .
C10B C9B H9B2 109.2 . .
H9B1 C9B H9B2 107.9 . .
C9B C10B H10D 109.5 . .
C9B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C9B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C2C2 O1C Co 124.7(9) . .
C2C1 O1C Co 134.7(10) . .
C2C2 O1C H1C 127(5) . .
C2C1 O1C H1C 111(5) . .
Co O1C H1C 108(5) . .
C2D2 O1D Co 120.5(7) . .
C2D1 O1D Co 135.5(7) . .
C2D2 O1D H1D 103(6) . .
C2D1 O1D H1D 113(6) . .
Co O1D H1D 108(6) . .
O1D C2D1 C3D1 101.8(11) . .
O1D C2D1 H2D1 111.4 . .
C3D1 C2D1 H2D1 111.4 . .
O1D C2D1 H2D2 111.4 . .
C3D1 C2D1 H2D2 111.4 . .
H2D1 C2D1 H2D2 109.3 . .
C4D1 C3D1 C2D1 108.9(15) . .
C4D1 C3D1 H3D1 109.9 . .
C2D1 C3D1 H3D1 109.9 . .
C4D1 C3D1 H3D2 109.9 . .
C2D1 C3D1 H3D2 109.9 . .
H3D1 C3D1 H3D2 108.3 . .
C3D1 C4D1 C5D1 109.8(17) . .
C3D1 C4D1 H4D1 109.7 . .
C5D1 C4D1 H4D1 109.7 . .
C3D1 C4D1 H4D2 109.7 . .
C5D1 C4D1 H4D2 109.7 . .
H4D1 C4D1 H4D2 108.2 . .
C4D1 C5D1 H5D1 109.5 . .
C4D1 C5D1 H5D2 109.5 . .
H5D1 C5D1 H5D2 109.5 . .
C4D1 C5D1 H5D3 109.5 . .
H5D1 C5D1 H5D3 109.5 . .
H5D2 C5D1 H5D3 109.5 . .
O1C C2C1 C3C1 111.2(19) . .
O1C C2C1 H2C1 109.4 . .
C3C1 C2C1 H2C1 109.4 . .
O1C C2C1 H2C2 109.4 . .
C3C1 C2C1 H2C2 109.4 . .
H2C1 C2C1 H2C2 108.0 . .
C5C1 C4C1 C3C1 115(2) . .
C5C1 C4C1 H4C1 108.4 . .
C3C1 C4C1 H4C1 108.4 . .
C5C1 C4C1 H4C2 108.4 . .
C3C1 C4C1 H4C2 108.4 . .
H4C1 C4C1 H4C2 107.5 . .
C4C1 C5C1 H5C1 109.5 . .
C4C1 C5C1 H5C2 109.5 . .
H5C1 C5C1 H5C2 109.5 . .
C4C1 C5C1 H5C3 109.5 . .
H5C1 C5C1 H5C3 109.5 . .
H5C2 C5C1 H5C3 109.5 . .
C4C1 C3C1 C2C1 107.5(17) . .
C4C1 C3C1 H3C1 110.2 . .
C2C1 C3C1 H3C1 110.2 . .
C4C1 C3C1 H3C2 110.2 . .
C2C1 C3C1 H3C2 110.2 . .
H3C1 C3C1 H3C2 108.5 . .
C3C2 C4C2 C5C2 110(2) . .
C3C2 C4C2 H4C3 109.6 . .
C5C2 C4C2 H4C3 109.6 . .
C3C2 C4C2 H4C4 109.6 . .
C5C2 C4C2 H4C4 109.6 . .
H4C3 C4C2 H4C4 108.1 . .
C4C2 C5C2 H5C4 109.5 . .
C4C2 C5C2 H5C5 109.5 . .
H5C4 C5C2 H5C5 109.5 . .
C4C2 C5C2 H5C6 109.5 . .
H5C4 C5C2 H5C6 109.5 . .
H5C5 C5C2 H5C6 109.5 . .
O1C C2C2 C3C2 117(2) . .
O1C C2C2 H2C3 108.1 . .
C3C2 C2C2 H2C3 108.1 . .
O1C C2C2 H2C4 108.1 . .
C3C2 C2C2 H2C4 108.1 . .
H2C3 C2C2 H2C4 107.3 . .
C4C2 C3C2 C2C2 110.7(18) . .
C4C2 C3C2 H3C3 109.5 . .
C2C2 C3C2 H3C3 109.5 . .
C4C2 C3C2 H3C4 109.5 . .
C2C2 C3C2 H3C4 109.5 . .
H3C3 C3C2 H3C4 108.1 . .
O1D C2D2 C3D2 114.8(11) . .
O1D C2D2 H2D3 108.6 . .
C3D2 C2D2 H2D3 108.6 . .
O1D C2D2 H2D4 108.6 . .
C3D2 C2D2 H2D4 108.6 . .
H2D3 C2D2 H2D4 107.5 . .
C2D2 C3D2 C4D2 106.6(10) . .
C2D2 C3D2 H3D3 110.4 . .
C4D2 C3D2 H3D3 110.4 . .
C2D2 C3D2 H3D4 110.4 . .
C4D2 C3D2 H3D4 110.4 . .
H3D3 C3D2 H3D4 108.6 . .
C5D2 C4D2 C3D2 103.6(11) . .
C5D2 C4D2 H4D3 111.0 . .
C3D2 C4D2 H4D3 111.0 . .
C5D2 C4D2 H4D4 111.0 . .
C3D2 C4D2 H4D4 111.0 . .
H4D3 C4D2 H4D4 109.0 . .
C4D2 C5D2 H5D4 109.5 . .
C4D2 C5D2 H5D5 109.5 . .
H5D4 C5D2 H5D5 109.5 . .
C4D2 C5D2 H5D6 109.5 . .
H5D4 C5D2 H5D6 109.5 . .
H5D5 C5D2 H5D6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O2A 1.967(4) .
Co O1A 2.004(4) 3_656
Co O1C 2.010(5) .
Co O1B 2.022(5) .
Co O1D 2.148(6) .
S1 C2A 1.654(7) .
O1A C4A 1.271(7) .
O1A Co 2.004(4) 3_656
O2A C6A 1.272(8) .
N1A C2A 1.382(9) .
N1A C6A 1.409(9) .
N1A C7A 1.483(8) .
N3A C2A 1.386(8) .
N3A C4A 1.391(8) .
N3A C9A 1.482(8) .
C4A C5A 1.386(8) .
C5A C6A 1.359(9) .
C5A H5A 0.9500 .
C7A C8A 1.526(11) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A C10A 1.499(10) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
S2 C2B 1.677(6) .
O1B C4B 1.266(8) .
O2B C6B 1.273(8) .
N1B C2B 1.380(9) .
N1B C6B 1.408(8) .
N1B C7B 1.481(8) .
N3B C2B 1.376(9) .
N3B C4B 1.413(8) .
N3B C9B 1.473(9) .
C4B C5B 1.377(9) .
C5B C6B 1.385(9) .
C5B H5B 0.9500 .
C7B C8B 1.498(11) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B C10B 1.514(10) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
O1C C2C2 1.33(3) .
O1C C2C1 1.43(2) .
O1C H1C 0.92(9) .
O1D C2D2 1.352(15) .
O1D C2D1 1.456(16) .
O1D H1D 0.85(9) .
C2D1 C3D1 1.533(9) .
C2D1 H2D1 0.9900 .
C2D1 H2D2 0.9900 .
C3D1 C4D1 1.531(10) .
C3D1 H3D1 0.9900 .
C3D1 H3D2 0.9900 .
C4D1 C5D1 1.541(10) .
C4D1 H4D1 0.9900 .
C4D1 H4D2 0.9900 .
C5D1 H5D1 0.9800 .
C5D1 H5D2 0.9800 .
C5D1 H5D3 0.9800 .
C2C1 C3C1 1.549(10) .
C2C1 H2C1 0.9900 .
C2C1 H2C2 0.9900 .
C4C1 C5C1 1.524(10) .
C4C1 C3C1 1.540(10) .
C4C1 H4C1 0.9900 .
C4C1 H4C2 0.9900 .
C5C1 H5C1 0.9800 .
C5C1 H5C2 0.9800 .
C5C1 H5C3 0.9800 .
C3C1 H3C1 0.9900 .
C3C1 H3C2 0.9900 .
C4C2 C3C2 1.532(10) .
C4C2 C5C2 1.534(10) .
C4C2 H4C3 0.9900 .
C4C2 H4C4 0.9900 .
C5C2 H5C4 0.9800 .
C5C2 H5C5 0.9800 .
C5C2 H5C6 0.9800 .
C2C2 C3C2 1.536(10) .
C2C2 H2C3 0.9900 .
C2C2 H2C4 0.9900 .
C3C2 H3C3 0.9900 .
C3C2 H3C4 0.9900 .
C2D2 C3D2 1.520(9) .
C2D2 H2D3 0.9900 .
C2D2 H2D4 0.9900 .
C3D2 C4D2 1.539(10) .
C3D2 H3D3 0.9900 .
C3D2 H3D4 0.9900 .
C4D2 C5D2 1.539(10) .
C4D2 H4D3 0.9900 .
C4D2 H4D4 0.9900 .
C5D2 H5D4 0.9800 .
C5D2 H5D5 0.9800 .
C5D2 H5D6 0.9800 .
