#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303998.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_4303998
loop_
_publ_author_name
'Emiko Fujiwara'
'Kazumasa Hosoya'
'Akiko Kobayashi'
'Hisashi Tanaka'
'Madoka Tokumoto'
'Yoshinori Okano'
'Hideki Fujiwara'
'Hayao Kobayashi'
'Yuichi Fujishiro'
'Eiji Nishibori'
'Masaki Takata'
'Makoto Sakata'
_publ_section_title
;
Conducting Dimerized Cobalt Complexes with Tetrathiafulvalene Dithiolate
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              863
_journal_page_last               874
_journal_paper_doi               10.1021/ic701100r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C32 H48 Co N S12'
_chemical_formula_weight         890.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Sep 16 12:39:29 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                111.14(2)
_cell_angle_beta                 103.37(2)
_cell_angle_gamma                102.36(3)
_cell_formula_units_Z            2
_cell_length_a                   11.955(4)
_cell_length_b                   13.452(5)
_cell_length_c                   15.042(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      13.8
_cell_volume                     2073.8(13)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8878
_diffrn_measured_fraction_theta_max 0.8878
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8651
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4711
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0425
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                4711
_reflns_number_total             8469
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ic701100r-file002.cif
_cod_data_source_block           (Bu4N)2[Co(dmdt)2]2
_cod_original_cell_volume        2073(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H48 Co N S12 '
_cod_database_code               4303998
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co(1) Co 0.4243(1) 0.3628(1) 0.45435(8) 0.0408(3) Uani 1.00 d . . .
S(1) S 0.2406(2) 0.2558(2) 0.4314(2) 0.0552(8) Uani 1.00 d . . .
S(2) S 0.5056(2) 0.3371(2) 0.5875(2) 0.0490(7) Uani 1.00 d . . .
S(3) S 0.1449(2) 0.1693(2) 0.5676(2) 0.0613(8) Uani 1.00 d . . .
S(4) S 0.3916(2) 0.2539(2) 0.7187(2) 0.0634(9) Uani 1.00 d . . .
S(5) S 0.0301(2) 0.0918(2) 0.7148(2) 0.0643(9) Uani 1.00 d . . .
S(6) S 0.2713(2) 0.1861(2) 0.8721(2) 0.0601(8) Uani 1.00 d . . .
S(7) S 0.3616(2) 0.3173(2) 0.2895(2) 0.0626(8) Uani 1.00 d . . .
S(8) S 0.6081(2) 0.4659(2) 0.4747(1) 0.0423(7) Uani 1.00 d . . .
S(9) S 0.4995(2) 0.3481(3) 0.1513(2) 0.0814(10) Uani 1.00 d . . .
S(10) S 0.7279(2) 0.4923(2) 0.3231(2) 0.0585(8) Uani 1.00 d . . .
S(11) S 0.6245(3) 0.4140(3) 0.0002(2) 0.094(1) Uani 1.00 d . . .
S(12) S 0.8490(2) 0.5566(2) 0.1724(2) 0.0739(10) Uani 1.00 d . . .
N(1) N 0.7567(6) 0.1758(6) 0.3793(5) 0.057(3) Uani 1.00 d . . .
C(1) C 0.2652(7) 0.2334(7) 0.5379(6) 0.050(3) Uani 1.00 d . . .
C(2) C 0.3796(7) 0.2734(7) 0.6079(6) 0.050(3) Uani 1.00 d . . .
C(3) C 0.2347(7) 0.1881(8) 0.6871(6) 0.056(3) Uani 1.00 d . . .
C(4) C 0.1857(7) 0.1597(8) 0.7488(6) 0.055(3) Uani 1.00 d . . .
C(5) C 0.0372(8) 0.0814(8) 0.8281(7) 0.059(3) Uani 1.00 d . . .
C(6) C 0.1465(8) 0.1259(8) 0.9003(6) 0.059(3) Uani 1.00 d . . .
C(7) C -0.0823(9) 0.0295(9) 0.8352(7) 0.085(4) Uani 1.00 d . . .
C(8) C 0.1784(9) 0.129(1) 1.0030(7) 0.100(5) Uani 1.00 d . . .
C(9) C 0.4933(8) 0.3697(8) 0.2721(6) 0.053(3) Uani 1.00 d . . .
C(10) C 0.6004(7) 0.4378(7) 0.3518(6) 0.046(3) Uani 1.00 d . . .
C(11) C 0.6479(8) 0.4409(8) 0.1933(6) 0.057(3) Uani 1.00 d . . .
C(12) C 0.7014(8) 0.4658(8) 0.1306(6) 0.061(3) Uani 1.00 d . . .
C(13) C 0.745(1) 0.489(1) -0.0229(8) 0.079(4) Uani 1.00 d . . .
C(14) C 0.8466(10) 0.5566(9) 0.0553(8) 0.066(4) Uani 1.00 d . . .
C(15) C 0.717(1) 0.472(1) -0.1317(9) 0.135(6) Uani 1.00 d . . .
C(16) C 0.960(1) 0.6273(9) 0.0555(8) 0.095(5) Uani 1.00 d . . .
C(17) C 0.8399(8) 0.1554(8) 0.3154(7) 0.073(4) Uani 1.00 d . . .
C(18) C 0.8380(9) 0.2158(9) 0.2454(7) 0.079(4) Uani 1.00 d . . .
C(19) C 0.932(1) 0.203(1) 0.1973(9) 0.107(5) Uani 1.00 d . . .
C(20) C 0.929(1) 0.254(1) 0.1240(9) 0.135(6) Uani 1.00 d . . .
C(21) C 0.6257(8) 0.1471(9) 0.3091(7) 0.069(3) Uani 1.00 d . . .
C(22) C 0.5670(9) 0.0281(9) 0.2275(8) 0.087(4) Uani 1.00 d . . .
C(23) C 0.449(1) 0.021(1) 0.1540(9) 0.120(5) Uani 1.00 d . . .
C(24) C 0.391(1) -0.087(2) 0.072(1) 0.228(9) Uani 1.00 d . . .
C(25) C 0.7614(8) 0.1021(8) 0.4336(7) 0.066(3) Uani 1.00 d . . .
C(26) C 0.6982(8) 0.1218(8) 0.5123(8) 0.074(4) Uani 1.00 d . . .
C(27) C 0.6969(9) 0.039(1) 0.5571(9) 0.092(5) Uani 1.00 d . . .
C(28) C 0.653(1) 0.066(1) 0.6438(10) 0.133(6) Uani 1.00 d . . .
C(29) C 0.7942(8) 0.2992(8) 0.4507(7) 0.060(3) Uani 1.00 d . . .
C(30) C 0.9213(8) 0.3523(9) 0.5319(7) 0.074(4) Uani 1.00 d . . .
C(31) C 0.9334(8) 0.4684(9) 0.6057(7) 0.071(3) Uani 1.00 d . . .
C(32) C 0.8624(8) 0.465(1) 0.6769(7) 0.100(4) Uani 1.00 d . . .
H(1) H -0.1003 0.0812 0.8892 0.0922 Uiso 1.00 calc . . .
H(2) H -0.1468 0.0016 0.7744 0.0922 Uiso 1.00 calc . . .
H(3) H -0.0797 -0.0348 0.8524 0.0922 Uiso 1.00 calc . . .
H(4) H 0.1566 0.0547 1.0008 0.0999 Uiso 1.00 calc . . .
H(5) H 0.2621 0.1671 1.0425 0.0999 Uiso 1.00 calc . . .
H(6) H 0.1328 0.1688 1.0428 0.0999 Uiso 1.00 calc . . .
H(7) H 0.7197 0.5418 -0.1386 0.1347 Uiso 1.00 calc . . .
H(8) H 0.7731 0.4435 -0.1617 0.1347 Uiso 1.00 calc . . .
H(9) H 0.6361 0.4194 -0.1744 0.1347 Uiso 1.00 calc . . .
H(10) H 1.0001 0.5865 0.0146 0.0988 Uiso 1.00 calc . . .
H(11) H 0.9488 0.6860 0.0340 0.0988 Uiso 1.00 calc . . .
H(12) H 1.0206 0.6694 0.1246 0.0988 Uiso 1.00 calc . . .
H(13) H 0.9233 0.1805 0.3605 0.0786 Uiso 1.00 calc . . .
H(14) H 0.8179 0.0761 0.2750 0.0786 Uiso 1.00 calc . . .
H(15) H 0.7575 0.1862 0.1942 0.0897 Uiso 1.00 calc . . .
H(16) H 0.8503 0.2959 0.2842 0.0897 Uiso 1.00 calc . . .
H(17) H 1.0122 0.2389 0.2474 0.1131 Uiso 1.00 calc . . .
H(18) H 0.9219 0.1251 0.1611 0.1131 Uiso 1.00 calc . . .
H(19) H 0.9426 0.3338 0.1560 0.1318 Uiso 1.00 calc . . .
H(20) H 0.9910 0.2450 0.0922 0.1318 Uiso 1.00 calc . . .
H(21) H 0.8521 0.2201 0.0697 0.1318 Uiso 1.00 calc . . .
H(22) H 0.5752 0.1666 0.3508 0.0745 Uiso 1.00 calc . . .
H(23) H 0.6282 0.2005 0.2771 0.0745 Uiso 1.00 calc . . .
H(24) H 0.6211 0.0061 0.1924 0.0965 Uiso 1.00 calc . . .
H(25) H 0.5475 -0.0228 0.2574 0.0965 Uiso 1.00 calc . . .
H(26) H 0.3954 0.0480 0.1900 0.1360 Uiso 1.00 calc . . .
H(27) H 0.4687 0.0756 0.1243 0.1360 Uiso 1.00 calc . . .
H(28) H 0.3180 -0.0960 0.0298 0.1952 Uiso 1.00 calc . . .
H(29) H 0.4448 -0.1113 0.0413 0.1952 Uiso 1.00 calc . . .
H(30) H 0.3719 -0.1390 0.1072 0.1952 Uiso 1.00 calc . . .
H(31) H 0.7218 0.0230 0.3833 0.0758 Uiso 1.00 calc . . .
H(32) H 0.8441 0.1091 0.4649 0.0758 Uiso 1.00 calc . . .
H(33) H 0.7406 0.1982 0.5659 0.0884 Uiso 1.00 calc . . .
H(34) H 0.6164 0.1194 0.4826 0.0884 Uiso 1.00 calc . . .
H(35) H 0.6450 -0.0355 0.5051 0.1028 Uiso 1.00 calc . . .
H(36) H 0.7783 0.0335 0.5759 0.1028 Uiso 1.00 calc . . .
H(37) H 0.7096 0.1404 0.6962 0.1319 Uiso 1.00 calc . . .
H(38) H 0.5762 0.0718 0.6252 0.1319 Uiso 1.00 calc . . .
H(39) H 0.6563 0.0139 0.6714 0.1319 Uiso 1.00 calc . . .
H(40) H 0.7885 0.3428 0.4114 0.0644 Uiso 1.00 calc . . .
H(41) H 0.7342 0.3097 0.4850 0.0644 Uiso 1.00 calc . . .
H(42) H 0.9303 0.3077 0.5683 0.0809 Uiso 1.00 calc . . .
H(43) H 0.9815 0.3559 0.5011 0.0809 Uiso 1.00 calc . . .
H(44) H 1.0178 0.5113 0.6440 0.0791 Uiso 1.00 calc . . .
H(45) H 0.9039 0.5086 0.5674 0.0791 Uiso 1.00 calc . . .
H(46) H 0.8700 0.5397 0.7234 0.0999 Uiso 1.00 calc . . .
H(47) H 0.7771 0.4255 0.6397 0.0999 Uiso 1.00 calc . . .
H(48) H 0.8908 0.4274 0.7159 0.0999 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Co(1) S(2) 91.19(9) . . . yes
S(1) Co(1) S(7) 87.87(9) . . . yes
S(1) Co(1) S(8) 178.6(1) . . . yes
S(1) Co(1) S(8) 95.80(9) . . 2_666 yes
S(2) Co(1) S(7) 153.8(1) . . . yes
S(2) Co(1) S(8) 88.88(9) . . . yes
S(2) Co(1) S(8) 102.87(9) . . 2_666 yes
S(7) Co(1) S(8) 91.45(9) . . . yes
S(7) Co(1) S(8) 103.29(9) . . 2_666 yes
S(8) Co(1) S(8) 85.55(8) . . 2_666 yes
Co(1) S(1) C(1) 102.4(3) . . . yes
Co(1) S(2) C(2) 102.2(3) . . . yes
C(1) S(3) C(3) 96.0(4) . . . yes
C(2) S(4) C(3) 95.9(4) . . . yes
C(4) S(5) C(5) 96.3(4) . . . yes
C(4) S(6) C(6) 95.4(4) . . . yes
Co(1) S(7) C(9) 102.0(3) . . . yes
Co(1) S(8) Co(1) 94.45(8) . . 2_666 yes
Co(1) S(8) C(10) 102.5(3) . . . yes
Co(1) S(8) C(10) 108.2(3) 2_666 . . yes
C(9) S(9) C(11) 96.1(4) . . . yes
C(10) S(10) C(11) 94.8(4) . . . yes
C(12) S(11) C(13) 95.2(5) . . . yes
C(12) S(12) C(14) 96.6(5) . . . yes
C(17) N(1) C(21) 109.4(7) . . . yes
C(17) N(1) C(25) 107.2(7) . . . yes
C(17) N(1) C(29) 111.1(7) . . . yes
C(21) N(1) C(25) 111.5(7) . . . yes
C(21) N(1) C(29) 104.9(7) . . . yes
C(25) N(1) C(29) 112.7(7) . . . yes
S(1) C(1) S(3) 121.7(5) . . . yes
S(1) C(1) C(2) 121.0(6) . . . yes
S(3) C(1) C(2) 117.1(6) . . . yes
S(2) C(2) S(4) 121.5(5) . . . yes
S(2) C(2) C(1) 121.7(6) . . . yes
S(4) C(2) C(1) 116.8(6) . . . yes
S(3) C(3) S(4) 114.2(4) . . . yes
S(3) C(3) C(4) 121.9(6) . . . yes
S(4) C(3) C(4) 123.8(7) . . . yes
S(5) C(4) S(6) 113.8(4) . . . yes
S(5) C(4) C(3) 123.0(7) . . . yes
S(6) C(4) C(3) 123.2(6) . . . yes
S(5) C(5) C(6) 117.0(7) . . . yes
S(5) C(5) C(7) 115.5(7) . . . yes
C(6) C(5) C(7) 127.4(8) . . . yes
S(6) C(6) C(5) 117.5(6) . . . yes
S(6) C(6) C(8) 114.3(7) . . . yes
C(5) C(6) C(8) 128.2(8) . . . yes
S(7) C(9) S(9) 121.8(5) . . . yes
S(7) C(9) C(10) 122.6(6) . . . yes
S(9) C(9) C(10) 115.4(6) . . . yes
S(8) C(10) S(10) 121.6(5) . . . yes
S(8) C(10) C(9) 120.6(6) . . . yes
S(10) C(10) C(9) 117.8(6) . . . yes
S(9) C(11) S(10) 114.9(4) . . . yes
S(9) C(11) C(12) 123.3(7) . . . yes
S(10) C(11) C(12) 121.6(7) . . . yes
S(11) C(12) S(12) 114.1(4) . . . yes
S(11) C(12) C(11) 122.7(7) . . . yes
S(12) C(12) C(11) 123.1(7) . . . yes
S(11) C(13) C(14) 118.2(7) . . . yes
S(11) C(13) C(15) 114.4(9) . . . yes
C(14) C(13) C(15) 127(1) . . . yes
S(12) C(14) C(13) 115.9(8) . . . yes
S(12) C(14) C(16) 115.5(8) . . . yes
C(13) C(14) C(16) 128.6(9) . . . yes
N(1) C(17) C(18) 115.1(8) . . . yes
N(1) C(17) C(19) 148.2(7) . . . yes
N(1) C(17) C(25) 35.8(4) . . . yes
C(18) C(17) C(19) 33.6(5) . . . yes
C(18) C(17) C(25) 150.7(7) . . . yes
C(19) C(17) C(25) 175.7(6) . . . yes
C(17) C(18) C(19) 111.1(9) . . . yes
C(17) C(18) C(20) 144.7(8) . . . yes
C(19) C(18) C(20) 33.7(6) . . . yes
C(17) C(19) C(18) 35.3(5) . . . yes
C(17) C(19) C(20) 148.2(10) . . . yes
C(18) C(19) C(20) 112(1) . . . yes
C(18) C(20) C(19) 33.4(6) . . . yes
N(1) C(21) C(22) 116.0(8) . . . yes
N(1) C(21) C(23) 151.1(7) . . . yes
N(1) C(21) C(29) 37.0(4) . . . yes
C(22) C(21) C(23) 36.1(6) . . . yes
C(22) C(21) C(29) 153.0(7) . . . yes
C(23) C(21) C(29) 168.9(6) . . . yes
C(21) C(22) C(23) 108.8(10) . . . yes
C(21) C(22) C(24) 140.9(9) . . . yes
C(23) C(22) C(24) 32.2(7) . . . yes
C(21) C(23) C(22) 35.1(5) . . . yes
C(21) C(23) C(24) 147(1) . . . yes
C(22) C(23) C(24) 112(1) . . . yes
C(22) C(24) C(23) 35.5(7) . . . yes
N(1) C(25) C(17) 36.9(4) . . . yes
N(1) C(25) C(26) 115.2(7) . . . yes
C(17) C(25) C(26) 151.5(7) . . . yes
C(25) C(26) C(27) 112.4(9) . . . yes
C(25) C(26) C(28) 144.8(8) . . . yes
C(27) C(26) C(28) 32.9(6) . . . yes
C(26) C(27) C(28) 113(1) . . . yes
C(26) C(28) C(27) 33.4(6) . . . yes
N(1) C(29) C(21) 38.1(4) . . . yes
N(1) C(29) C(30) 117.1(8) . . . yes
N(1) C(29) C(31) 151.4(6) . . . yes
C(21) C(29) C(30) 155.2(7) . . . yes
C(21) C(29) C(31) 168.4(5) . . . yes
C(30) C(29) C(31) 35.1(5) . . . yes
C(29) C(30) C(31) 109.1(8) . . . yes
C(29) C(31) C(30) 35.9(5) . . . yes
C(29) C(31) C(32) 99.3(6) . . . yes
C(30) C(31) C(32) 112.3(9) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co(1) S(1) 2.224(3) . . yes
Co(1) S(2) 2.195(2) . . yes
Co(1) S(7) 2.221(2) . . yes
Co(1) S(8) 2.219(2) . . yes
Co(1) S(8) 2.324(2) . 2_666 yes
S(1) C(1) 1.706(8) . . yes
S(2) C(2) 1.717(8) . . yes
S(3) C(1) 1.748(7) . . yes
S(3) C(3) 1.763(8) . . yes
S(4) C(2) 1.757(7) . . yes
S(4) C(3) 1.761(8) . . yes
S(5) C(4) 1.747(8) . . yes
S(5) C(5) 1.743(8) . . yes
S(6) C(4) 1.762(8) . . yes
S(6) C(6) 1.756(8) . . yes
S(7) C(9) 1.702(8) . . yes
S(8) C(10) 1.724(7) . . yes
S(9) C(9) 1.755(8) . . yes
S(9) C(11) 1.753(9) . . yes
S(10) C(10) 1.761(8) . . yes
S(10) C(11) 1.756(8) . . yes
S(11) C(12) 1.756(9) . . yes
S(11) C(13) 1.75(1) . . yes
S(12) C(12) 1.736(9) . . yes
S(12) C(14) 1.754(9) . . yes
N(1) C(17) 1.54(1) . . yes
N(1) C(21) 1.55(1) . . yes
N(1) C(25) 1.50(1) . . yes
N(1) C(29) 1.51(1) . . yes
C(1) C(2) 1.371(10) . . yes
C(3) C(4) 1.328(10) . . yes
C(5) C(6) 1.34(1) . . yes
C(5) C(7) 1.50(1) . . yes
C(6) C(8) 1.49(1) . . yes
C(9) C(10) 1.38(1) . . yes
C(11) C(12) 1.352(10) . . yes
C(13) C(14) 1.34(1) . . yes
C(13) C(15) 1.51(1) . . yes
C(14) C(16) 1.48(1) . . yes
C(17) C(18) 1.54(1) . . yes
C(17) C(19) 2.49(1) . . yes
C(17) C(25) 2.44(1) . . yes
C(18) C(19) 1.48(1) . . yes
C(18) C(20) 2.48(1) . . yes
C(19) C(20) 1.49(1) . . yes
C(21) C(22) 1.50(1) . . yes
C(21) C(23) 2.48(1) . . yes
C(21) C(29) 2.43(1) . . yes
C(22) C(23) 1.54(1) . . yes
C(22) C(24) 2.45(2) . . yes
C(23) C(24) 1.41(2) . . yes
C(25) C(26) 1.52(1) . . yes
C(26) C(27) 1.49(1) . . yes
C(26) C(28) 2.48(1) . . yes
C(27) C(28) 1.47(1) . . yes
C(29) C(30) 1.54(1) . . yes
C(29) C(31) 2.48(1) . . yes
C(30) C(31) 1.51(1) . . yes
C(31) C(32) 1.52(1) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(8) C(29) 3.468(9) . . ?
C(1) C(27) 3.59(1) . 2_656 ?
Co(1) Co(1) 3.336(2) . 2_666 ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co(1) S(1) C(1) S(3) 171.1(5) . . . . yes
Co(1) S(1) C(1) C(2) -3.7(8) . . . . yes
Co(1) S(2) C(2) S(4) -169.7(5) . . . . yes
Co(1) S(2) C(2) C(1) 11.6(8) . . . . yes
Co(1) S(7) C(9) S(9) 175.2(5) . . . . yes
Co(1) S(7) C(9) C(10) -9.1(8) . . . . yes
Co(1) S(8) Co(1) S(1) 179.62(10) . . 2_666 2_666 yes
Co(1) S(8) Co(1) S(2) -87.83(9) . . 2_666 2_666 yes
Co(1) S(8) Co(1) S(7) 90.44(9) . . 2_666 2_666 yes
Co(1) S(8) Co(1) S(8) 0.0 . . 2_666 2_666 yes
Co(1) S(8) C(10) S(10) -175.9(4) . . . . yes
Co(1) S(8) C(10) C(9) 3.1(8) . . . . yes
Co(1) S(8) Co(1) S(1) -164(4) . 2_666 2_666 2_666 yes
Co(1) S(8) Co(1) S(2) 103.00(9) . 2_666 2_666 2_666 yes
Co(1) S(8) Co(1) S(7) -103.22(10) . 2_666 2_666 2_666 yes
Co(1) S(8) Co(1) S(8) 0.0 . 2_666 2_666 . yes
Co(1) S(8) C(10) S(10) -85.1(5) . 2_666 2_666 2_666 yes
Co(1) S(8) C(10) C(9) 95.9(7) . 2_666 2_666 2_666 yes
S(1) Co(1) S(2) C(2) -10.3(3) . . . . yes
S(1) Co(1) S(7) C(9) -170.6(3) . . . . yes
S(1) Co(1) S(8) C(10) 54(4) . . . . yes
S(1) Co(1) S(8) C(10) 75.7(3) . . 2_666 2_666 yes
S(1) C(1) S(3) C(3) -174.4(6) . . . . yes
S(1) C(1) C(2) S(2) -5(1) . . . . yes
S(1) C(1) C(2) S(4) 175.6(5) . . . . yes
S(2) Co(1) S(1) C(1) 8.2(3) . . . . yes
S(2) Co(1) S(7) C(9) -82.2(4) . . . . yes
S(2) Co(1) S(8) C(10) 147.2(3) . . . . yes
S(2) Co(1) S(8) C(10) -16.9(3) . . 2_666 2_666 yes
S(2) C(2) S(4) C(3) 179.8(6) . . . . yes
S(2) C(2) C(1) S(3) 179.5(5) . . . . yes
S(3) C(1) C(2) S(4) 0(1) . . . . yes
S(3) C(3) S(4) C(2) 1.7(6) . . . . yes
S(3) C(3) C(4) S(5) 4(1) . . . . yes
S(3) C(3) C(4) S(6) -175.4(5) . . . . yes
S(4) C(3) S(3) C(1) -1.4(6) . . . . yes
S(4) C(3) C(4) S(5) -178.6(5) . . . . yes
S(4) C(3) C(4) S(6) 0(1) . . . . yes
S(5) C(4) S(6) C(6) 0.0(6) . . . . yes
S(5) C(5) C(6) S(6) -1(1) . . . . yes
S(5) C(5) C(6) C(8) -179.8(9) . . . . yes
S(6) C(4) S(5) C(5) -0.7(6) . . . . yes
S(6) C(6) C(5) C(7) -177.6(8) . . . . yes
S(7) Co(1) S(1) C(1) 162.0(3) . . . . yes
S(7) Co(1) S(2) C(2) -97.9(4) . . . . yes
S(7) Co(1) S(8) C(10) -6.6(3) . . . . yes
S(7) Co(1) S(8) C(10) 164.9(3) . . 2_666 2_666 yes
S(7) C(9) S(9) C(11) 170.8(6) . . . . yes
S(7) C(9) C(10) S(8) 4(1) . . . . yes
S(7) C(9) C(10) S(10) -176.6(5) . . . . yes
S(8) Co(1) S(1) C(1) 100(4) . . . . yes
S(8) Co(1) S(2) C(2) 171.1(3) . . . . yes
S(8) Co(1) S(7) C(9) 8.2(3) . . . . yes
S(8) Co(1) S(8) Co(1) 0.0 . . 2_666 2_666 yes
S(8) Co(1) S(8) C(10) -104.7(3) . . 2_666 2_666 yes
S(8) Co(1) S(1) C(1) 94.8(3) . 2_666 2_666 2_666 yes
S(8) Co(1) S(2) C(2) -85.9(3) . 2_666 2_666 2_666 yes
S(8) Co(1) S(7) C(9) -94.0(3) . 2_666 2_666 2_666 yes
S(8) Co(1) S(8) Co(1) 0.0 . 2_666 2_666 . yes
S(8) Co(1) S(8) C(10) 109.8(3) . 2_666 2_666 2_666 yes
S(8) C(10) S(10) C(11) -174.9(5) . . . . yes
S(8) C(10) C(9) S(9) -179.7(4) . . . . yes
S(9) C(9) C(10) S(10) -0.7(10) . . . . yes
S(9) C(11) S(10) C(10) -9.5(6) . . . . yes
S(9) C(11) C(12) S(11) 3(1) . . . . yes
S(9) C(11) C(12) S(12) -179.3(5) . . . . yes
S(10) C(11) S(9) C(9) 9.3(6) . . . . yes
S(10) C(11) C(12) S(11) 179.0(5) . . . . yes
S(10) C(11) C(12) S(12) -4(1) . . . . yes
S(11) C(12) S(12) C(14) 2.5(6) . . . . yes
S(11) C(13) C(14) S(12) 2(1) . . . . yes
S(11) C(13) C(14) C(16) 179.2(8) . . . . yes
S(12) C(12) S(11) C(13) -1.4(6) . . . . yes
S(12) C(14) C(13) C(15) -179.9(9) . . . . yes
N(1) C(17) C(18) C(19) 172.6(8) . . . . yes
N(1) C(17) C(18) C(20) 176.0(10) . . . . yes
N(1) C(17) C(19) C(18) -12(1) . . . . yes
N(1) C(17) C(19) C(20) -19(2) . . . . yes
N(1) C(17) C(25) C(26) -15(1) . . . . yes
N(1) C(21) C(22) C(23) -169.8(8) . . . . yes
N(1) C(21) C(22) C(24) -167(1) . . . . yes
N(1) C(21) C(23) C(22) 19(1) . . . . yes
N(1) C(21) C(23) C(24) 13(3) . . . . yes
N(1) C(21) C(29) C(30) -2(1) . . . . yes
N(1) C(21) C(29) C(31) -149(2) . . . . yes
N(1) C(25) C(17) C(18) -10(1) . . . . yes
N(1) C(25) C(17) C(19) 163(7) . . . . yes
N(1) C(25) C(26) C(27) 175.1(8) . . . . yes
N(1) C(25) C(26) C(28) -176.9(10) . . . . yes
N(1) C(29) C(21) C(22) -3(1) . . . . yes
N(1) C(29) C(21) C(23) -142(2) . . . . yes
N(1) C(29) C(30) C(31) -170.5(7) . . . . yes
N(1) C(29) C(31) C(30) 17(1) . . . . yes
N(1) C(29) C(31) C(32) -97(1) . . . . yes
C(1) S(3) C(3) C(4) 175.3(9) . . . . yes
C(1) C(2) S(4) C(3) -1.4(8) . . . . yes
C(2) S(4) C(3) C(4) -175.0(9) . . . . yes
C(2) C(1) S(3) C(3) 0.5(8) . . . . yes
C(3) C(4) S(5) C(5) 178.9(9) . . . . yes
C(3) C(4) S(6) C(6) -179.6(9) . . . . yes
C(4) S(5) C(5) C(6) 1.5(9) . . . . yes
C(4) S(5) C(5) C(7) 177.8(8) . . . . yes
C(4) S(6) C(6) C(5) 1.1(9) . . . . yes
C(4) S(6) C(6) C(8) 179.4(8) . . . . yes
C(7) C(5) C(6) C(8) 4(1) . . . . yes
C(9) S(9) C(11) C(12) -175.2(8) . . . . yes
C(9) C(10) S(10) C(11) 6.1(8) . . . . yes
C(10) S(10) C(11) C(12) 175.0(8) . . . . yes
C(10) C(9) S(9) C(11) -5.2(8) . . . . yes
C(11) C(12) S(11) C(13) 175.7(9) . . . . yes
C(11) C(12) S(12) C(14) -174.6(9) . . . . yes
C(12) S(11) C(13) C(14) -0.6(10) . . . . yes
C(12) S(11) C(13) C(15) -178.5(9) . . . . yes
C(12) S(12) C(14) C(13) -3.0(9) . . . . yes
C(12) S(12) C(14) C(16) 179.9(8) . . . . yes
C(15) C(13) C(14) C(16) -3(1) . . . . yes
C(17) N(1) C(21) C(22) 59(1) . . . . yes
C(17) N(1) C(21) C(23) 46(1) . . . . yes
C(17) N(1) C(21) C(29) -119.3(9) . . . . yes
C(17) N(1) C(25) C(26) 172.0(8) . . . . yes
C(17) N(1) C(29) C(21) 118.1(9) . . . . yes
C(17) N(1) C(29) C(30) -63.0(10) . . . . yes
C(17) N(1) C(29) C(31) -74(1) . . . . yes
C(17) C(18) C(19) C(20) 176.4(10) . . . . yes
C(17) C(18) C(20) C(19) -5(1) . . . . yes
C(17) C(19) C(18) C(20) -176.4(10) . . . . yes
C(17) C(19) C(20) C(18) 3(1) . . . . yes
C(17) C(25) N(1) C(21) 119.7(9) . . . . yes
C(17) C(25) N(1) C(29) -122.6(9) . . . . yes
C(17) C(25) C(26) C(27) -174(1) . . . . yes
C(17) C(25) C(26) C(28) -166.8(10) . . . . yes
C(18) C(17) N(1) C(21) 53(1) . . . . yes
C(18) C(17) N(1) C(25) 174.5(8) . . . . yes
C(18) C(17) N(1) C(29) -61(1) . . . . yes
C(18) C(17) C(19) C(20) -6(1) . . . . yes
C(18) C(17) C(25) C(26) -25(2) . . . . yes
C(18) C(19) C(17) C(25) -174(7) . . . . yes
C(19) C(17) N(1) C(21) 61(1) . . . . yes
C(19) C(17) N(1) C(25) -177(1) . . . . yes
C(19) C(17) N(1) C(29) -54(1) . . . . yes
C(19) C(17) C(18) C(20) 3.4(9) . . . . yes
C(19) C(17) C(25) C(26) 148(7) . . . . yes
C(19) C(18) C(17) C(25) 179(1) . . . . yes
C(20) C(18) C(17) C(25) -177.4(10) . . . . yes
C(20) C(19) C(17) C(25) 179(6) . . . . yes
C(21) N(1) C(17) C(25) -121.0(9) . . . . yes
C(21) N(1) C(25) C(26) -68.3(10) . . . . yes
C(21) N(1) C(29) C(30) 178.9(7) . . . . yes
C(21) N(1) C(29) C(31) 167(1) . . . . yes
C(21) C(22) C(23) C(24) 176(1) . . . . yes
C(21) C(22) C(24) C(23) -4(2) . . . . yes
C(21) C(23) C(22) C(24) -176(1) . . . . yes
C(21) C(23) C(24) C(22) 3(1) . . . . yes
C(21) C(29) N(1) C(25) -121.5(9) . . . . yes
C(21) C(29) C(30) C(31) -168(1) . . . . yes
C(21) C(29) C(31) C(30) 156(2) . . . . yes
C(21) C(29) C(31) C(32) 41(2) . . . . yes
C(22) C(21) N(1) C(25) -59(1) . . . . yes
C(22) C(21) N(1) C(29) 178.4(8) . . . . yes
C(22) C(21) C(23) C(24) -5(2) . . . . yes
C(22) C(21) C(29) C(30) -5(2) . . . . yes
C(22) C(21) C(29) C(31) -152(2) . . . . yes
C(22) C(23) C(21) C(29) 149(2) . . . . yes
C(23) C(21) N(1) C(25) -71(1) . . . . yes
C(23) C(21) N(1) C(29) 165(1) . . . . yes
C(23) C(21) C(22) C(24) 2(1) . . . . yes
C(23) C(21) C(29) C(30) -144(2) . . . . yes
C(23) C(21) C(29) C(31) 68(4) . . . . yes
C(23) C(22) C(21) C(29) -167(1) . . . . yes
C(24) C(22) C(21) C(29) -165(1) . . . . yes
C(24) C(23) C(21) C(29) 144(2) . . . . yes
C(25) N(1) C(21) C(29) 122.3(9) . . . . yes
C(25) N(1) C(29) C(30) 57.4(10) . . . . yes
C(25) N(1) C(29) C(31) 45(1) . . . . yes
C(25) C(17) N(1) C(29) 123.6(9) . . . . yes
C(25) C(26) C(27) C(28) 171.5(9) . . . . yes
C(25) C(26) C(28) C(27) -13(1) . . . . yes
C(26) C(25) N(1) C(29) 49(1) . . . . yes
C(29) C(30) C(31) C(32) 74(1) . . . . yes
C(30) C(29) C(31) C(32) -115(1) . . . . yes
C(30) C(29) C(31) C(32) -115(1) . . . . yes
