#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217790
loop_
_publ_author_name
'Pérez, Hiram'
'Mascarenhas, Yvonne'
'Plutín, Ana María'
'Souza Corrêa, Rodrigo de'
'Duque, Julio'
_publ_section_title
Tris(N-benzoyl-N',N'-diphenylthioureato-κ²O,S)cobalt(III)
_journal_coeditor_code           HY2119
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m503
_journal_paper_doi               10.1107/S160053680800531X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C20 H15 N2 O S)3]'
_chemical_formula_moiety         'C60 H45 Co N6 O3 S3'
_chemical_formula_sum            'C60 H45 Co N6 O3 S3'
_chemical_formula_weight         1053.13
_chemical_name_systematic
;
Tris(N-benzoyl-N',N'-diphenylthioureato-κ²O,S)cobalt(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.371(2)
_cell_angle_beta                 97.652(5)
_cell_angle_gamma                112.212(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4600(10)
_cell_length_b                   13.591(5)
_cell_length_c                   20.515(5)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     2657.0(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_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  0.057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16799
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al.,  1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.6
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                7633
_reflns_number_total             9325
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2657.2(12)
_cod_database_code               2217790
_cod_database_fobs_code          2217790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.6058(3) 0.4720(2) 0.18641(13) 0.0483(6) Uani d . 1
C C2 0.3964(3) 0.4260(2) 0.10944(13) 0.0469(6) Uani d . 1
C C3 0.7327(3) 0.4463(2) 0.19797(13) 0.0522(7) Uani d . 1
C C4 0.8459(3) 0.5073(3) 0.24551(16) 0.0691(9) Uani d . 1
H H4 0.8422 0.5638 0.272 0.083 Uiso calc R 1
C C5 0.9652(4) 0.4848(4) 0.2541(2) 0.0955(14) Uani d . 1
H H5 1.0417 0.5265 0.2861 0.115 Uiso calc R 1
C C6 0.9707(5) 0.4024(5) 0.2161(2) 0.1075(16) Uani d . 1
H H6 1.0511 0.3878 0.2221 0.129 Uiso calc R 1
C C7 0.8597(5) 0.3404(4) 0.1690(2) 0.1022(15) Uani d . 1
H H7 0.8646 0.2838 0.1432 0.123 Uiso calc R 1
C C8 0.7403(4) 0.3618(3) 0.15960(18) 0.0731(9) Uani d . 1
H H8 0.6646 0.3194 0.1275 0.088 Uiso calc R 1
C C9 0.3767(3) 0.2802(3) 0.02958(14) 0.0563(7) Uani d . 1
C C10 0.3225(5) 0.1780(3) 0.0435(2) 0.0945(13) Uani d . 1
H H10 0.2516 0.1568 0.0689 0.113 Uiso calc R 1
C C11 0.3739(7) 0.1046(4) 0.0193(3) 0.134(2) Uani d . 1
H H11 0.3365 0.0339 0.0282 0.161 Uiso calc R 1
C C12 0.4794(7) 0.1369(5) -0.0175(3) 0.1169(17) Uani d . 1
H H12 0.5139 0.0881 -0.0334 0.14 Uiso calc R 1
C C13 0.5332(5) 0.2388(4) -0.0307(2) 0.0900(12) Uani d . 1
H H13 0.6056 0.2606 -0.0553 0.108 Uiso calc R 1
C C14 0.4812(3) 0.3111(3) -0.00779(16) 0.0678(8) Uani d . 1
H H14 0.5173 0.3812 -0.0178 0.081 Uiso calc R 1
C C15 0.1953(3) 0.3554(2) 0.01770(14) 0.0535(7) Uani d . 1
C C16 0.1959(4) 0.3985(3) -0.04118(17) 0.0737(9) Uani d . 1
H H16 0.2796 0.4305 -0.0569 0.088 Uiso calc R 1
C C17 0.0722(4) 0.3942(4) -0.07690(19) 0.0913(12) Uani d . 1
H H17 0.0735 0.4242 -0.1165 0.11 Uiso calc R 1
C C18 -0.0503(4) 0.3472(4) -0.0554(2) 0.0982(14) Uani d . 1
H H18 -0.1333 0.3441 -0.0801 0.118 Uiso calc R 1
C C19 -0.0511(4) 0.3043(5) 0.0032(2) 0.1144(18) Uani d . 1
H H19 -0.1353 0.272 0.0186 0.137 Uiso calc R 1
C C20 0.0719(4) 0.3084(4) 0.03974(18) 0.0858(12) Uani d . 1
H H20 0.0703 0.279 0.0796 0.103 Uiso calc R 1
C C21 0.6062(3) 0.8182(2) 0.19445(14) 0.0567(7) Uani d . 1
C C22 0.4123(3) 0.8152(2) 0.24214(14) 0.0553(7) Uani d . 1
C C23 0.7319(3) 0.8900(3) 0.16920(16) 0.0664(8) Uani d . 1
C C24 0.8101(4) 0.8470(3) 0.13729(18) 0.0740(9) Uani d . 1
H H24 0.7836 0.7731 0.1319 0.089 Uiso calc R 1
C C25 0.9257(4) 0.9102(4) 0.1135(2) 0.1016(13) Uani d . 1
H H25 0.9754 0.8797 0.0908 0.122 Uiso calc R 1
C C26 0.9668(6) 1.0168(5) 0.1230(4) 0.153(2) Uani d . 1
H H26 1.0469 1.0604 0.1079 0.184 Uiso calc R 1
C C27 0.8913(6) 1.0628(4) 0.1553(4) 0.159(3) Uani d . 1
H H27 0.9202 1.1368 0.1616 0.19 Uiso calc R 1
C C28 0.7733(5) 0.9983(3) 0.1780(3) 0.1106(14) Uani d . 1
H H28 0.7217 1.0287 0.1994 0.133 Uiso calc R 1
C C29 0.4254(4) 0.9955(3) 0.27415(18) 0.0668(9) Uani d . 1
C C30 0.4007(5) 1.0494(3) 0.2228(2) 0.1031(14) Uani d . 1
H H30 0.3414 1.012 0.1838 0.124 Uiso calc R 1
C C31 0.4642(6) 1.1594(4) 0.2294(3) 0.1232(18) Uani d . 1
H H31 0.4484 1.196 0.1943 0.148 Uiso calc R 1
C C32 0.5481(6) 1.2144(4) 0.2854(3) 0.1056(15) Uani d . 1
H H32 0.5874 1.2888 0.2896 0.127 Uiso calc R 1
C C33 0.5761(5) 1.1622(3) 0.3359(2) 0.0985(13) Uani d . 1
H H33 0.6372 1.2006 0.3742 0.118 Uiso calc R 1
C C34 0.5135(4) 1.0506(3) 0.3307(2) 0.0827(10) Uani d . 1
H H34 0.532 1.0144 0.3655 0.099 Uiso calc R 1
C C35 0.2295(4) 0.8392(2) 0.29742(17) 0.0644(8) Uani d . 1
C C36 0.2357(4) 0.8093(3) 0.36055(18) 0.0777(10) Uani d . 1
H H36 0.32 0.8131 0.3842 0.093 Uiso calc R 1
C C37 0.1148(5) 0.7735(3) 0.3880(2) 0.0885(12) Uani d . 1
H H37 0.1181 0.752 0.4302 0.106 Uiso calc R 1
C C38 -0.0086(5) 0.7691(3) 0.3545(3) 0.0952(13) Uani d . 1
H H38 -0.0887 0.7461 0.3739 0.114 Uiso calc R 1
C C39 -0.0140(5) 0.7985(4) 0.2924(3) 0.1089(15) Uani d . 1
H H39 -0.0985 0.795 0.2691 0.131 Uiso calc R 1
C C40 0.1056(4) 0.8338(3) 0.2636(2) 0.0895(12) Uani d . 1
H H40 0.1011 0.8537 0.221 0.107 Uiso calc R 1
C C41 0.5351(3) 0.6913(2) 0.36616(13) 0.0522(7) Uani d . 1
C C42 0.3583(3) 0.5191(2) 0.35847(13) 0.0518(7) Uani d . 1
C C43 0.6139(3) 0.7917(2) 0.41223(14) 0.0572(7) Uani d . 1
C C44 0.7273(4) 0.8716(3) 0.39512(18) 0.0734(9) Uani d . 1
H H44 0.7539 0.8634 0.3543 0.088 Uiso calc R 1
C C45 0.8020(5) 0.9639(3) 0.4379(2) 0.1027(15) Uani d . 1
H H45 0.879 1.0174 0.4262 0.123 Uiso calc R 1
C C46 0.7623(6) 0.9761(4) 0.4975(2) 0.1163(17) Uani d . 1
H H46 0.8138 1.0375 0.5269 0.14 Uiso calc R 1
C C47 0.6478(6) 0.8992(4) 0.5144(2) 0.1141(17) Uani d . 1
H H47 0.6191 0.9098 0.5543 0.137 Uiso calc R 1
C C48 0.5748(4) 0.8064(3) 0.47290(17) 0.0822(11) Uani d . 1
H H48 0.4987 0.753 0.4854 0.099 Uiso calc R 1
C C49 0.2637(3) 0.4864(2) 0.46147(15) 0.0583(7) Uani d . 1
C C50 0.1969(4) 0.5550(3) 0.46646(17) 0.0748(9) Uani d . 1
H H50 0.1662 0.5801 0.4288 0.09 Uiso calc R 1
C C51 0.1750(4) 0.5869(3) 0.52809(19) 0.0847(11) Uani d . 1
H H51 0.1293 0.6333 0.5318 0.102 Uiso calc R 1
C C52 0.2211(4) 0.5497(3) 0.58357(19) 0.0822(11) Uani d . 1
H H52 0.2062 0.5708 0.6249 0.099 Uiso calc R 1
C C53 0.2890(4) 0.4818(3) 0.57807(18) 0.0847(11) Uani d . 1
H H53 0.3209 0.4573 0.6158 0.102 Uiso calc R 1
C C54 0.3106(4) 0.4492(3) 0.51650(17) 0.0751(9) Uani d . 1
H H54 0.3563 0.4028 0.5127 0.09 Uiso calc R 1
C C55 0.2017(4) 0.3380(3) 0.37298(16) 0.0625(8) Uani d . 1
C C56 0.0584(4) 0.2992(3) 0.3611(2) 0.0851(11) Uani d . 1
H H56 0.0121 0.3441 0.3689 0.102 Uiso calc R 1
C C57 -0.0175(5) 0.1915(4) 0.3370(3) 0.1113(16) Uani d . 1
H H57 -0.1148 0.1646 0.3282 0.134 Uiso calc R 1
C C58 0.0513(7) 0.1254(4) 0.3263(3) 0.1168(17) Uani d . 1
H H58 0.0004 0.0536 0.3105 0.14 Uiso calc R 1
C C59 0.1918(6) 0.1639(4) 0.3386(3) 0.1068(15) Uani d . 1
H H59 0.2378 0.1187 0.3311 0.128 Uiso calc R 1
C C60 0.2684(4) 0.2704(3) 0.3622(2) 0.0830(11) Uani d . 1
H H60 0.3657 0.2964 0.3708 0.1 Uiso calc R 1
N N1 0.5092(2) 0.4108(2) 0.13594(11) 0.0542(6) Uani d . 1
N N2 0.3234(2) 0.3561(2) 0.05438(11) 0.0532(6) Uani d . 1
N N3 0.5350(3) 0.8671(2) 0.22344(13) 0.0613(6) Uani d . 1
N N4 0.3564(3) 0.8799(2) 0.26916(13) 0.0634(7) Uani d . 1
N N5 0.4330(3) 0.61702(19) 0.38961(11) 0.0557(6) Uani d . 1
N N6 0.2803(3) 0.4495(2) 0.39679(12) 0.0597(6) Uani d . 1
O O1 0.6057(2) 0.54725(16) 0.22486(10) 0.0576(5) Uani d . 1
O O2 0.5835(2) 0.72042(17) 0.18653(10) 0.0611(5) Uani d . 1
O O3 0.5765(2) 0.68743(16) 0.31129(9) 0.0561(5) Uani d . 1
S S1 0.33442(8) 0.52013(7) 0.13271(4) 0.0583(2) Uani d . 1
S S2 0.31150(8) 0.68008(6) 0.23515(4) 0.0580(2) Uani d . 1
S S3 0.34463(8) 0.46920(6) 0.27777(4) 0.0569(2) Uani d . 1
Co Co1 0.46544(4) 0.60548(3) 0.228631(17) 0.05040(14) Uani d . 1
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 0 '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 0.006 '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_publ_flag
O1 C1 N1 129.8(3) ?
O1 C1 C3 116.1(2) ?
N1 C1 C3 114.0(2) ?
N1 C2 N2 113.0(2) ?
N1 C2 S1 129.9(2) ?
N2 C2 S1 117.0(2) ?
C4 C3 C8 118.7(3) ?
C4 C3 C1 120.9(3) ?
C8 C3 C1 120.3(3) ?
C3 C4 C5 120.3(4) ?
C3 C4 H4 119.9 ?
C5 C4 H4 119.9 ?
C6 C5 C4 120.1(4) ?
C6 C5 H5 120 ?
C4 C5 H5 120 ?
C5 C6 C7 120.8(4) ?
C5 C6 H6 119.6 ?
C7 C6 H6 119.6 ?
C6 C7 C8 120.0(4) ?
C6 C7 H7 120 ?
C8 C7 H7 120 ?
C7 C8 C3 120.2(4) ?
C7 C8 H8 119.9 ?
C3 C8 H8 119.9 ?
C10 C9 C14 120.0(3) ?
C10 C9 N2 119.5(3) ?
C14 C9 N2 120.5(3) ?
C9 C10 C11 119.4(4) ?
C9 C10 H10 120.3 ?
C11 C10 H10 120.3 ?
C12 C11 C10 119.9(5) ?
C12 C11 H11 120.1 ?
C10 C11 H11 120.1 ?
C13 C12 C11 120.3(4) ?
C13 C12 H12 119.9 ?
C11 C12 H12 119.9 ?
C12 C13 C14 120.0(4) ?
C12 C13 H13 120 ?
C14 C13 H13 120 ?
C9 C14 C13 120.4(4) ?
C9 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C20 C15 C16 119.2(3) ?
C20 C15 N2 120.4(3) ?
C16 C15 N2 120.4(3) ?
C15 C16 C17 119.9(3) ?
C15 C16 H16 120 ?
C17 C16 H16 120 ?
C18 C17 C16 121.1(4) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C19 119.1(4) ?
C17 C18 H18 120.4 ?
C19 C18 H18 120.4 ?
C18 C19 C20 120.5(4) ?
C18 C19 H19 119.8 ?
C20 C19 H19 119.8 ?
C15 C20 C19 120.2(3) ?
C15 C20 H20 119.9 ?
C19 C20 H20 119.9 ?
O2 C21 N3 129.2(3) ?
O2 C21 C23 115.1(3) ?
N3 C21 C23 115.7(3) ?
N3 C22 N4 114.2(3) ?
N3 C22 S2 130.4(2) ?
N4 C22 S2 115.3(2) ?
C28 C23 C24 118.7(3) ?
C28 C23 C21 121.3(3) ?
C24 C23 C21 120.0(3) ?
C25 C24 C23 121.5(4) ?
C25 C24 H24 119.2 ?
C23 C24 H24 119.2 ?
C26 C25 C24 119.4(4) ?
C26 C25 H25 120.3 ?
C24 C25 H25 120.3 ?
C25 C26 C27 120.6(4) ?
C25 C26 H26 119.7 ?
C27 C26 H26 119.7 ?
C28 C27 C26 119.6(5) ?
C28 C27 H27 120.2 ?
C26 C27 H27 120.2 ?
C23 C28 C27 120.1(4) ?
C23 C28 H28 120 ?
C27 C28 H28 120 ?
C34 C29 C30 119.9(4) ?
C34 C29 N4 119.5(3) ?
C30 C29 N4 120.5(4) ?
C29 C30 C31 119.5(5) ?
C29 C30 H30 120.2 ?
C31 C30 H30 120.2 ?
C32 C31 C30 121.0(5) ?
C32 C31 H31 119.5 ?
C30 C31 H31 119.5 ?
C31 C32 C33 120.1(4) ?
C31 C32 H32 119.9 ?
C33 C32 H32 119.9 ?
C32 C33 C34 120.2(4) ?
C32 C33 H33 119.9 ?
C34 C33 H33 119.9 ?
C29 C34 C33 119.2(4) ?
C29 C34 H34 120.4 ?
C33 C34 H34 120.4 ?
C40 C35 C36 119.8(3) ?
C40 C35 N4 120.8(3) ?
C36 C35 N4 119.4(3) ?
C35 C36 C37 119.0(4) ?
C35 C36 H36 120.5 ?
C37 C36 H36 120.5 ?
C38 C37 C36 121.2(4) ?
C38 C37 H37 119.4 ?
C36 C37 H37 119.4 ?
C39 C38 C37 119.5(4) ?
C39 C38 H38 120.3 ?
C37 C38 H38 120.3 ?
C38 C39 C40 120.5(5) ?
C38 C39 H39 119.8 ?
C40 C39 H39 119.8 ?
C35 C40 C39 120.0(4) ?
C35 C40 H40 120 ?
C39 C40 H40 120 ?
O3 C41 N5 129.1(3) ?
O3 C41 C43 115.9(3) ?
N5 C41 C43 115.0(2) ?
N5 C42 N6 114.2(2) ?
N5 C42 S3 129.7(2) ?
N6 C42 S3 116.1(2) ?
C44 C43 C48 118.8(3) ?
C44 C43 C41 120.3(3) ?
C48 C43 C41 120.9(3) ?
C43 C44 C45 120.6(3) ?
C43 C44 H44 119.7 ?
C45 C44 H44 119.7 ?
C46 C45 C44 119.6(4) ?
C46 C45 H45 120.2 ?
C44 C45 H45 120.2 ?
C47 C46 C45 120.6(4) ?
C47 C46 H46 119.7 ?
C45 C46 H46 119.7 ?
C46 C47 C48 120.2(4) ?
C46 C47 H47 119.9 ?
C48 C47 H47 119.9 ?
C47 C48 C43 120.2(4) ?
C47 C48 H48 119.9 ?
C43 C48 H48 119.9 ?
C50 C49 C54 121.0(3) ?
C50 C49 N6 119.3(3) ?
C54 C49 N6 119.6(3) ?
C49 C50 C51 119.6(3) ?
C49 C50 H50 120.2 ?
C51 C50 H50 120.2 ?
C52 C51 C50 119.8(4) ?
C52 C51 H51 120.1 ?
C50 C51 H51 120.1 ?
C53 C52 C51 120.1(3) ?
C53 C52 H52 120 ?
C51 C52 H52 120 ?
C52 C53 C54 120.3(4) ?
C52 C53 H53 119.8 ?
C54 C53 H53 119.8 ?
C49 C54 C53 119.2(4) ?
C49 C54 H54 120.4 ?
C53 C54 H54 120.4 ?
C56 C55 C60 119.6(3) ?
C56 C55 N6 119.4(3) ?
C60 C55 N6 120.9(3) ?
C55 C56 C57 119.3(4) ?
C55 C56 H56 120.3 ?
C57 C56 H56 120.3 ?
C58 C57 C56 120.1(4) ?
C58 C57 H57 120 ?
C56 C57 H57 120 ?
C59 C58 C57 120.2(4) ?
C59 C58 H58 119.9 ?
C57 C58 H58 119.9 ?
C58 C59 C60 120.3(4) ?
C58 C59 H59 119.8 ?
C60 C59 H59 119.8 ?
C55 C60 C59 120.4(4) ?
C55 C60 H60 119.8 ?
C59 C60 H60 119.8 ?
C2 N1 C1 126.2(2) ?
C2 N2 C15 123.3(2) ?
C2 N2 C9 119.4(2) ?
C15 N2 C9 117.3(2) ?
C22 N3 C21 123.7(3) ?
C22 N4 C35 122.7(3) ?
C22 N4 C29 121.3(2) ?
C35 N4 C29 115.9(2) ?
C41 N5 C42 124.2(2) ?
C42 N6 C55 121.9(2) ?
C42 N6 C49 121.0(2) ?
C55 N6 C49 116.9(2) ?
C1 O1 Co1 130.12(18) ?
C21 O2 Co1 129.07(18) ?
C41 O3 Co1 126.90(19) ?
C2 S1 Co1 106.23(10) ?
C22 S2 Co1 103.40(11) ?
C42 S3 Co1 106.22(10) ?
O1 Co1 O2 85.41(9) y
O1 Co1 O3 87.12(9) y
O2 Co1 O3 85.99(9) y
O1 Co1 S3 89.85(7) y
O2 Co1 S3 175.21(7) y
O3 Co1 S3 93.07(7) y
O1 Co1 S1 95.85(7) y
O2 Co1 S1 92.24(7) y
O3 Co1 S1 176.42(7) y
S3 Co1 S1 88.94(4) y
O1 Co1 S2 177.27(7) y
O2 Co1 S2 92.85(7) y
O3 Co1 S2 90.66(7) y
S3 Co1 S2 91.86(4) y
S1 Co1 S2 86.31(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.254(3) ?
C1 N1 1.331(4) ?
C1 C3 1.489(4) ?
C2 N1 1.325(4) ?
C2 N2 1.362(3) ?
C2 S1 1.710(3) ?
C3 C4 1.377(4) ?
C3 C8 1.388(4) ?
C4 C5 1.385(5) ?
C4 H4 0.93 ?
C5 C6 1.351(7) ?
C5 H5 0.93 ?
C6 C7 1.363(6) ?
C6 H6 0.93 ?
C7 C8 1.378(5) ?
C7 H7 0.93 ?
C8 H8 0.93 ?
C9 C10 1.351(5) ?
C9 C14 1.368(4) ?
C9 N2 1.444(4) ?
C10 C11 1.395(6) ?
C10 H10 0.93 ?
C11 C12 1.370(7) ?
C11 H11 0.93 ?
C12 C13 1.343(7) ?
C12 H12 0.93 ?
C13 C14 1.378(5) ?
C13 H13 0.93 ?
C14 H14 0.93 ?
C15 C20 1.359(4) ?
C15 C16 1.373(4) ?
C15 N2 1.442(4) ?
C16 C17 1.378(5) ?
C16 H16 0.93 ?
C17 C18 1.345(5) ?
C17 H17 0.93 ?
C18 C19 1.367(6) ?
C18 H18 0.93 ?
C19 C20 1.380(5) ?
C19 H19 0.93 ?
C20 H20 0.93 ?
C21 O2 1.256(4) ?
C21 N3 1.339(4) ?
C21 C23 1.490(4) ?
C22 N3 1.331(4) ?
C22 N4 1.357(4) ?
C22 S2 1.723(3) ?
C23 C28 1.362(5) ?
C23 C24 1.378(4) ?
C24 C25 1.364(5) ?
C24 H24 0.93 ?
C25 C26 1.340(7) ?
C25 H25 0.93 ?
C26 C27 1.384(7) ?
C26 H26 0.93 ?
C27 C28 1.375(6) ?
C27 H27 0.93 ?
C28 H28 0.93 ?
C29 C34 1.359(5) ?
C29 C30 1.368(6) ?
C29 N4 1.450(4) ?
C30 C31 1.377(6) ?
C30 H30 0.93 ?
C31 C32 1.335(7) ?
C31 H31 0.93 ?
C32 C33 1.351(7) ?
C32 H32 0.93 ?
C33 C34 1.397(5) ?
C33 H33 0.93 ?
C34 H34 0.93 ?
C35 C40 1.360(5) ?
C35 C36 1.381(5) ?
C35 N4 1.447(4) ?
C36 C37 1.382(5) ?
C36 H36 0.93 ?
C37 C38 1.358(6) ?
C37 H37 0.93 ?
C38 C39 1.357(7) ?
C38 H38 0.93 ?
C39 C40 1.387(6) ?
C39 H39 0.93 ?
C40 H40 0.93 ?
C41 O3 1.264(3) ?
C41 N5 1.330(4) ?
C41 C43 1.491(4) ?
C42 N5 1.331(4) ?
C42 N6 1.362(4) ?
C42 S3 1.718(3) ?
C43 C44 1.376(5) ?
C43 C48 1.387(4) ?
C44 C45 1.379(5) ?
C44 H44 0.93 ?
C45 C46 1.363(6) ?
C45 H45 0.93 ?
C46 C47 1.361(6) ?
C46 H46 0.93 ?
C47 C48 1.369(5) ?
C47 H47 0.93 ?
C48 H48 0.93 ?
C49 C50 1.368(5) ?
C49 C54 1.370(5) ?
C49 N6 1.446(4) ?
C50 C51 1.388(5) ?
C50 H50 0.93 ?
C51 C52 1.374(6) ?
C51 H51 0.93 ?
C52 C53 1.370(5) ?
C52 H52 0.93 ?
C53 C54 1.388(5) ?
C53 H53 0.93 ?
C54 H54 0.93 ?
C55 C56 1.369(5) ?
C55 C60 1.373(5) ?
C55 N6 1.439(4) ?
C56 C57 1.395(6) ?
C56 H56 0.93 ?
C57 C58 1.372(7) ?
C57 H57 0.93 ?
C58 C59 1.342(7) ?
C58 H58 0.93 ?
C59 C60 1.381(6) ?
C59 H59 0.93 ?
C60 H60 0.93 ?
O1 Co1 1.920(2) y
O2 Co1 1.923(2) y
O3 Co1 1.934(2) y
S1 Co1 2.2153(9) y
S2 Co1 2.2169(11) y
S3 Co1 2.1985(10) y
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
O1 C1 C3 C4 -4.2(4)
N1 C1 C3 C4 175.6(3)
O1 C1 C3 C8 177.5(3)
N1 C1 C3 C8 -2.7(4)
C8 C3 C4 C5 0.6(5)
C1 C3 C4 C5 -177.7(3)
C3 C4 C5 C6 -0.4(6)
C4 C5 C6 C7 0.0(7)
C5 C6 C7 C8 0.2(8)
C6 C7 C8 C3 0.1(7)
C4 C3 C8 C7 -0.5(5)
C1 C3 C8 C7 177.8(3)
C14 C9 C10 C11 -0.1(7)
N2 C9 C10 C11 179.8(4)
C9 C10 C11 C12 0.7(9)
C10 C11 C12 C13 -0.3(9)
C11 C12 C13 C14 -0.7(8)
C10 C9 C14 C13 -0.9(5)
N2 C9 C14 C13 179.2(3)
C12 C13 C14 C9 1.3(6)
C20 C15 C16 C17 0.3(6)
N2 C15 C16 C17 177.9(3)
C15 C16 C17 C18 -0.7(7)
C16 C17 C18 C19 0.7(8)
C17 C18 C19 C20 -0.3(9)
C16 C15 C20 C19 0.0(6)
N2 C15 C20 C19 -177.5(4)
C18 C19 C20 C15 0.0(8)
O2 C21 C23 C28 -176.1(4)
N3 C21 C23 C28 2.6(5)
O2 C21 C23 C24 2.7(5)
N3 C21 C23 C24 -178.6(3)
C28 C23 C24 C25 -1.3(6)
C21 C23 C24 C25 179.9(4)
C23 C24 C25 C26 2.1(8)
C24 C25 C26 C27 -1.6(11)
C25 C26 C27 C28 0.3(12)
C24 C23 C28 C27 -0.1(8)
C21 C23 C28 C27 178.7(5)
C26 C27 C28 C23 0.6(11)
C34 C29 C30 C31 -0.9(7)
N4 C29 C30 C31 178.2(4)
C29 C30 C31 C32 -0.9(9)
C30 C31 C32 C33 2.4(9)
C31 C32 C33 C34 -2.3(8)
C30 C29 C34 C33 1.0(6)
N4 C29 C34 C33 -178.0(3)
C32 C33 C34 C29 0.5(7)
C40 C35 C36 C37 0.4(5)
N4 C35 C36 C37 178.0(3)
C35 C36 C37 C38 -1.1(6)
C36 C37 C38 C39 1.2(7)
C37 C38 C39 C40 -0.6(7)
C36 C35 C40 C39 0.1(6)
N4 C35 C40 C39 -177.4(4)
C38 C39 C40 C35 -0.1(7)
O3 C41 C43 C44 -2.2(4)
N5 C41 C43 C44 175.9(3)
O3 C41 C43 C48 177.8(3)
N5 C41 C43 C48 -4.1(5)
C48 C43 C44 C45 1.0(6)
C41 C43 C44 C45 -179.0(4)
C43 C44 C45 C46 -0.5(7)
C44 C45 C46 C47 -1.5(9)
C45 C46 C47 C48 2.9(9)
C46 C47 C48 C43 -2.4(8)
C44 C43 C48 C47 0.4(6)
C41 C43 C48 C47 -179.6(4)
C54 C49 C50 C51 -0.6(6)
N6 C49 C50 C51 177.1(3)
C49 C50 C51 C52 0.3(6)
C50 C51 C52 C53 0.3(6)
C51 C52 C53 C54 -0.6(6)
C50 C49 C54 C53 0.3(6)
N6 C49 C54 C53 -177.4(3)
C52 C53 C54 C49 0.3(6)
C60 C55 C56 C57 -1.1(6)
N6 C55 C56 C57 179.0(4)
C55 C56 C57 C58 0.9(7)
C56 C57 C58 C59 -0.4(9)
C57 C58 C59 C60 0.2(9)
C56 C55 C60 C59 0.9(6)
N6 C55 C60 C59 -179.2(4)
C58 C59 C60 C55 -0.4(7)
N2 C2 N1 C1 174.2(3)
S1 C2 N1 C1 -4.0(4)
O1 C1 N1 C2 9.7(5)
C3 C1 N1 C2 -170.1(3)
N1 C2 N2 C15 178.7(2)
S1 C2 N2 C15 -2.9(4)
N1 C2 N2 C9 -3.1(4)
S1 C2 N2 C9 175.3(2)
C20 C15 N2 C2 -79.4(4)
C16 C15 N2 C2 103.1(4)
C20 C15 N2 C9 102.3(4)
C16 C15 N2 C9 -75.2(4)
C10 C9 N2 C2 100.3(4)
C14 C9 N2 C2 -79.9(4)
C10 C9 N2 C15 -81.4(4)
C14 C9 N2 C15 98.5(3)
N4 C22 N3 C21 -178.5(3)
S2 C22 N3 C21 -0.8(5)
O2 C21 N3 C22 -9.2(5)
C23 C21 N3 C22 172.3(3)
N3 C22 N4 C35 -174.9(3)
S2 C22 N4 C35 7.1(4)
N3 C22 N4 C29 2.1(4)
S2 C22 N4 C29 -176.0(3)
C40 C35 N4 C22 -102.6(4)
C36 C35 N4 C22 79.8(4)
C40 C35 N4 C29 80.2(4)
C36 C35 N4 C29 -97.3(4)
C34 C29 N4 C22 -93.6(4)
C30 C29 N4 C22 87.4(5)
C34 C29 N4 C35 83.6(4)
C30 C29 N4 C35 -95.4(4)
O3 C41 N5 C42 3.5(5)
C43 C41 N5 C42 -174.3(3)
N6 C42 N5 C41 167.0(3)
S3 C42 N5 C41 -13.9(5)
N5 C42 N6 C55 -175.0(3)
S3 C42 N6 C55 5.8(4)
N5 C42 N6 C49 10.1(4)
S3 C42 N6 C49 -169.0(2)
C56 C55 N6 C42 -110.8(4)
C60 C55 N6 C42 69.3(4)
C56 C55 N6 C49 64.3(4)
C60 C55 N6 C49 -115.7(4)
C50 C49 N6 C42 63.7(4)
C54 C49 N6 C42 -118.7(4)
C50 C49 N6 C55 -111.4(4)
C54 C49 N6 C55 66.2(4)
N1 C1 O1 Co1 1.0(4)
C3 C1 O1 Co1 -179.22(17)
N3 C21 O2 Co1 -15.1(5)
C23 C21 O2 Co1 163.5(2)
N5 C41 O3 Co1 29.3(4)
C43 C41 O3 Co1 -152.9(2)
N1 C2 S1 Co1 -7.9(3)
N2 C2 S1 Co1 174.04(18)
N3 C22 S2 Co1 24.0(3)
N4 C22 S2 Co1 -158.4(2)
N5 C42 S3 Co1 -4.7(3)
N6 C42 S3 Co1 174.3(2)
C1 O1 Co1 O2 -102.9(2)
C1 O1 Co1 O3 170.9(2)
C1 O1 Co1 S3 77.8(2)
C1 O1 Co1 S1 -11.1(2)
C21 O2 Co1 O1 -144.6(3)
C21 O2 Co1 O3 -57.2(3)
C21 O2 Co1 S1 119.7(3)
C21 O2 Co1 S2 33.3(3)
C41 O3 Co1 O1 -127.1(2)
C41 O3 Co1 O2 147.3(2)
C41 O3 Co1 S3 -37.4(2)
C41 O3 Co1 S2 54.5(2)
C42 S3 Co1 O1 109.02(12)
C42 S3 Co1 O3 21.91(12)
C42 S3 Co1 S1 -155.12(11)
C42 S3 Co1 S2 -68.85(11)
C2 S1 Co1 O1 11.72(12)
C2 S1 Co1 O2 97.33(12)
C2 S1 Co1 S3 -78.02(10)
C2 S1 Co1 S2 -169.95(10)
C22 S2 Co1 O2 -30.16(12)
C22 S2 Co1 O3 55.86(12)
C22 S2 Co1 S3 148.96(11)
C22 S2 Co1 S1 -122.23(11)
