#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303651.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_4303651
loop_
_publ_author_name
'Flávio Luiz Benedito'
'Taras Petrenko'
'Eckhard Bill'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
Square Planar Bis{3,6-bis(trimethylsilyl)benzene-1,2-dithiolato}metal
Complexes of CrII, CoIII, and RhII: An Experimental and Density Functional
Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10913
_journal_page_last               10925
_journal_paper_doi               10.1021/ic9008976
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C16 H36 N), (C24 H40 Co S4 Si4)'
_chemical_formula_sum            'C40 H76 Co N S4 Si4'
_chemical_formula_weight         870.55
_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
_cell_angle_alpha                112.590(3)
_cell_angle_beta                 91.552(3)
_cell_angle_gamma                98.818(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8504(8)
_cell_length_b                   13.8399(10)
_cell_length_c                   16.7034(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2488.3(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'701 images at 1.0 deg. stepwise rotation in omega and phi, 15 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43520
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         14486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0596
_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)+(0.0133P)²+3.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                9820
_reflns_number_total             14486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9008976_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 
;
_cod_database_code               4303651
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.01581(11) Uani 1 2 d S . .
S1 S 0.36314(5) -0.12115(5) 0.50352(4) 0.01989(14) Uani 1 1 d . . .
S2 S 0.62571(5) -0.07253(5) 0.54327(4) 0.01753(13) Uani 1 1 d . . .
C1 C 0.4289(2) -0.20652(19) 0.53876(15) 0.0164(5) Uani 1 1 d . . .
C2 C 0.5491(2) -0.18580(19) 0.55551(15) 0.0179(5) Uani 1 1 d . . .
C3 C 0.6070(2) -0.2531(2) 0.58098(15) 0.0180(5) Uani 1 1 d . . .
C4 C 0.5390(2) -0.3421(2) 0.58679(17) 0.0211(5) Uani 1 1 d . . .
H4 H 0.5753 -0.3903 0.6017 0.025 Uiso 1 1 calc R . .
C5 C 0.4197(2) -0.3620(2) 0.57138(16) 0.0198(5) Uani 1 1 d . . .
H5 H 0.3774 -0.4234 0.5761 0.024 Uiso 1 1 calc R . .
C6 C 0.3604(2) -0.2941(2) 0.54916(16) 0.0187(5) Uani 1 1 d . . .
Si7 Si 0.76761(6) -0.23114(6) 0.60678(5) 0.01967(15) Uani 1 1 d . . .
C8 C 0.8015(2) -0.3372(2) 0.64257(18) 0.0248(6) Uani 1 1 d . . .
H8A H 0.8849 -0.3301 0.6519 0.037 Uiso 1 1 calc R . .
H8B H 0.7700 -0.4073 0.5975 0.037 Uiso 1 1 calc R . .
H8C H 0.7674 -0.3295 0.6970 0.037 Uiso 1 1 calc R . .
C9 C 0.8229(2) -0.0998(2) 0.69735(18) 0.0264(6) Uani 1 1 d . . .
H9A H 0.9038 -0.0959 0.7144 0.040 Uiso 1 1 calc R . .
H9B H 0.7784 -0.0920 0.7474 0.040 Uiso 1 1 calc R . .
H9C H 0.8156 -0.0425 0.6778 0.040 Uiso 1 1 calc R . .
C10 C 0.8419(2) -0.2409(2) 0.50741(18) 0.0274(6) Uani 1 1 d . . .
H10A H 0.8248 -0.1856 0.4883 0.041 Uiso 1 1 calc R . .
H10B H 0.8149 -0.3110 0.4608 0.041 Uiso 1 1 calc R . .
H10C H 0.9249 -0.2312 0.5209 0.041 Uiso 1 1 calc R . .
Si11 Si 0.19838(6) -0.31769(6) 0.54181(5) 0.01966(15) Uani 1 1 d . . .
C12 C 0.1364(2) -0.3561(2) 0.42784(17) 0.0262(6) Uani 1 1 d . . .
H12A H 0.1536 -0.4258 0.3911 0.039 Uiso 1 1 calc R . .
H12B H 0.1700 -0.3030 0.4058 0.039 Uiso 1 1 calc R . .
H12C H 0.0531 -0.3598 0.4267 0.039 Uiso 1 1 calc R . .
C13 C 0.1514(2) -0.1950(2) 0.62039(18) 0.0279(6) Uani 1 1 d . . .
H13A H 0.1553 -0.1418 0.5948 0.042 Uiso 1 1 calc R . .
H13B H 0.2020 -0.1660 0.6747 0.042 Uiso 1 1 calc R . .
H13C H 0.0723 -0.2132 0.6327 0.042 Uiso 1 1 calc R . .
C14 C 0.1451(2) -0.4289(2) 0.57659(18) 0.0246(6) Uani 1 1 d . . .
H14A H 0.0612 -0.4390 0.5751 0.037 Uiso 1 1 calc R . .
H14B H 0.1781 -0.4113 0.6360 0.037 Uiso 1 1 calc R . .
H14C H 0.1679 -0.4945 0.5369 0.037 Uiso 1 1 calc R . .
Co2 Co 0.5000 -0.5000 0.0000 0.01767(11) Uani 1 2 d S . .
S21 S 0.54993(6) -0.61292(5) 0.04817(4) 0.02061(14) Uani 1 1 d . . .
S22 S 0.32595(6) -0.53104(5) 0.03141(4) 0.02002(14) Uani 1 1 d . . .
C21 C 0.4229(2) -0.6705(2) 0.07810(16) 0.0196(5) Uani 1 1 d . . .
C22 C 0.3203(2) -0.6363(2) 0.06750(16) 0.0185(5) Uani 1 1 d . . .
C23 C 0.2143(2) -0.6830(2) 0.08571(16) 0.0207(5) Uani 1 1 d . . .
C24 C 0.2184(2) -0.7649(2) 0.11507(17) 0.0256(6) Uani 1 1 d . . .
H24 H 0.1491 -0.8000 0.1263 0.031 Uiso 1 1 calc R . .
C25 C 0.3211(2) -0.7963(2) 0.12828(17) 0.0246(6) Uani 1 1 d . . .
H25 H 0.3195 -0.8510 0.1496 0.030 Uiso 1 1 calc R . .
C26 C 0.4266(2) -0.7504(2) 0.11134(16) 0.0215(5) Uani 1 1 d . . .
Si27 Si 0.56235(7) -0.79498(6) 0.13395(5) 0.02215(16) Uani 1 1 d . . .
C28 C 0.6735(2) -0.6813(2) 0.20514(18) 0.0295(6) Uani 1 1 d . . .
H28A H 0.7409 -0.7082 0.2175 0.044 Uiso 1 1 calc R . .
H28B H 0.6425 -0.6426 0.2599 0.044 Uiso 1 1 calc R . .
H28C H 0.6957 -0.6334 0.1755 0.044 Uiso 1 1 calc R . .
C29 C 0.6201(3) -0.8703(2) 0.02903(18) 0.0312(7) Uani 1 1 d . . .
H29A H 0.6442 -0.8224 -0.0003 0.047 Uiso 1 1 calc R . .
H29B H 0.5602 -0.9287 -0.0086 0.047 Uiso 1 1 calc R . .
H29C H 0.6860 -0.8993 0.0410 0.047 Uiso 1 1 calc R . .
C30 C 0.5280(3) -0.8830(2) 0.19506(18) 0.0289(6) Uani 1 1 d . . .
H30A H 0.5988 -0.9018 0.2118 0.043 Uiso 1 1 calc R . .
H30B H 0.4753 -0.9479 0.1578 0.043 Uiso 1 1 calc R . .
H30C H 0.4918 -0.8453 0.2475 0.043 Uiso 1 1 calc R . .
Si31 Si 0.07432(7) -0.63487(6) 0.07960(5) 0.02626(17) Uani 1 1 d . . .
C32 C 0.0360(3) -0.6347(2) -0.02970(19) 0.0319(7) Uani 1 1 d . . .
H32A H 0.0321 -0.7064 -0.0745 0.048 Uiso 1 1 calc R . .
H32B H 0.0945 -0.5849 -0.0416 0.048 Uiso 1 1 calc R . .
H32C H -0.0387 -0.6127 -0.0303 0.048 Uiso 1 1 calc R . .
C33 C -0.0431(3) -0.7292(3) 0.0982(3) 0.0507(10) Uani 1 1 d . . .
H33A H -0.0284 -0.7290 0.1563 0.076 Uiso 1 1 calc R . .
H33B H -0.0455 -0.8010 0.0541 0.076 Uiso 1 1 calc R . .
H33C H -0.1168 -0.7068 0.0939 0.076 Uiso 1 1 calc R . .
C34 C 0.0841(3) -0.4994(3) 0.1675(2) 0.0383(8) Uani 1 1 d . . .
H34A H 0.0113 -0.4745 0.1662 0.057 Uiso 1 1 calc R . .
H34B H 0.1460 -0.4502 0.1583 0.057 Uiso 1 1 calc R . .
H34C H 0.1001 -0.5025 0.2243 0.057 Uiso 1 1 calc R . .
N40 N 0.36023(18) -0.80426(16) -0.24007(13) 0.0182(4) Uani 1 1 d . . .
C41 C 0.3900(2) -0.6948(2) -0.24379(16) 0.0211(5) Uani 1 1 d . . .
H41A H 0.3233 -0.6584 -0.2281 0.025 Uiso 1 1 calc R . .
H41B H 0.4547 -0.6523 -0.1994 0.025 Uiso 1 1 calc R . .
C42 C 0.4225(2) -0.6965(2) -0.33199(17) 0.0242(6) Uani 1 1 d . . .
H42A H 0.3542 -0.7277 -0.3750 0.029 Uiso 1 1 calc R . .
H42B H 0.4814 -0.7417 -0.3525 0.029 Uiso 1 1 calc R . .
C43 C 0.4691(3) -0.5841(2) -0.32604(19) 0.0313(7) Uani 1 1 d . . .
H43A H 0.4654 -0.5840 -0.3853 0.038 Uiso 1 1 calc R . .
H43B H 0.4197 -0.5349 -0.2913 0.038 Uiso 1 1 calc R . .
C44 C 0.5916(3) -0.5440(3) -0.2849(2) 0.0472(10) Uani 1 1 d . . .
H44A H 0.5962 -0.5452 -0.2266 0.071 Uiso 1 1 calc R . .
H44B H 0.6162 -0.4710 -0.2803 0.071 Uiso 1 1 calc R . .
H44C H 0.6418 -0.5897 -0.3210 0.071 Uiso 1 1 calc R . .
C45 C 0.2639(2) -0.8750(2) -0.30890(16) 0.0197(5) Uani 1 1 d . . .
H45A H 0.2444 -0.9430 -0.3014 0.024 Uiso 1 1 calc R . .
H45B H 0.2930 -0.8913 -0.3668 0.024 Uiso 1 1 calc R . .
C46 C 0.1545(2) -0.8302(2) -0.30858(17) 0.0213(5) Uani 1 1 d . . .
H46A H 0.1689 -0.7699 -0.3273 0.026 Uiso 1 1 calc R . .
H46B H 0.1303 -0.8033 -0.2488 0.026 Uiso 1 1 calc R . .
C47 C 0.0594(2) -0.9164(2) -0.37017(17) 0.0244(6) Uani 1 1 d . . .
H47A H 0.0867 -0.9471 -0.4286 0.029 Uiso 1 1 calc R . .
H47B H 0.0419 -0.9740 -0.3488 0.029 Uiso 1 1 calc R . .
C48 C -0.0500(2) -0.8736(2) -0.3776(2) 0.0323(7) Uani 1 1 d . . .
H48A H -0.0763 -0.8414 -0.3197 0.048 Uiso 1 1 calc R . .
H48B H -0.1096 -0.9321 -0.4155 0.048 Uiso 1 1 calc R . .
H48C H -0.0343 -0.8199 -0.4026 0.048 Uiso 1 1 calc R . .
C49 C 0.4639(2) -0.8602(2) -0.25746(16) 0.0203(5) Uani 1 1 d . . .
H49A H 0.4428 -0.9295 -0.2524 0.024 Uiso 1 1 calc R . .
H49B H 0.4809 -0.8750 -0.3183 0.024 Uiso 1 1 calc R . .
C50 C 0.5726(2) -0.8003(2) -0.19820(19) 0.0323(7) Uani 1 1 d . . .
H50A H 0.5962 -0.7315 -0.2037 0.039 Uiso 1 1 calc R . .
H50B H 0.5573 -0.7852 -0.1370 0.039 Uiso 1 1 calc R . .
C51 C 0.6687(2) -0.8634(2) -0.2208(2) 0.0300(6) Uani 1 1 d . . .
H51A H 0.6834 -0.8783 -0.2821 0.036 Uiso 1 1 calc R . .
H51B H 0.6441 -0.9324 -0.2159 0.036 Uiso 1 1 calc R . .
C52 C 0.7794(3) -0.8071(3) -0.16296(19) 0.0372(7) Uani 1 1 d . . .
H52A H 0.8088 -0.7424 -0.1721 0.056 Uiso 1 1 calc R . .
H52B H 0.8362 -0.8544 -0.1776 0.056 Uiso 1 1 calc R . .
H52C H 0.7648 -0.7884 -0.1018 0.056 Uiso 1 1 calc R . .
C53 C 0.3254(2) -0.7854(2) -0.14871(16) 0.0211(5) Uani 1 1 d . . .
H53A H 0.2641 -0.7418 -0.1376 0.025 Uiso 1 1 calc R . .
H53B H 0.3922 -0.7427 -0.1065 0.025 Uiso 1 1 calc R . .
C54 C 0.2825(2) -0.8843(2) -0.12968(17) 0.0222(6) Uani 1 1 d . . .
H54A H 0.3155 -0.9444 -0.1699 0.027 Uiso 1 1 calc R . .
H54B H 0.3127 -0.8705 -0.0697 0.027 Uiso 1 1 calc R . .
C55 C 0.1525(2) -0.9187(2) -0.13804(19) 0.0285(6) Uani 1 1 d . . .
H55A H 0.1176 -0.8571 -0.1029 0.034 Uiso 1 1 calc R . .
H55B H 0.1223 -0.9420 -0.1996 0.034 Uiso 1 1 calc R . .
C56 C 0.1179(3) -1.0091(2) -0.1077(2) 0.0366(7) Uani 1 1 d . . .
H56A H 0.1504 -1.0710 -0.1436 0.055 Uiso 1 1 calc R . .
H56B H 0.0341 -1.0282 -0.1135 0.055 Uiso 1 1 calc R . .
H56C H 0.1471 -0.9861 -0.0466 0.055 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 '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
S1 Co1 S1 180.00(3) . 2_656 ?
S1 Co1 S2 89.51(2) . 2_656 ?
S1 Co1 S2 90.49(2) 2_656 2_656 ?
S1 Co1 S2 90.49(2) . . ?
S1 Co1 S2 89.51(2) 2_656 . ?
S2 Co1 S2 180.0 2_656 . ?
C1 S1 Co1 106.47(8) . . ?
C2 S2 Co1 106.78(9) . . ?
C2 C1 C6 121.4(2) . . ?
C2 C1 S1 118.57(18) . . ?
C6 C1 S1 120.01(19) . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 S2 117.66(18) . . ?
C3 C2 S2 121.08(19) . . ?
C4 C3 C2 116.7(2) . . ?
C4 C3 Si7 118.70(19) . . ?
C2 C3 Si7 124.58(19) . . ?
C5 C4 C3 122.1(2) . . ?
C4 C5 C6 122.0(2) . . ?
C5 C6 C1 116.3(2) . . ?
C5 C6 Si11 119.51(19) . . ?
C1 C6 Si11 124.04(19) . . ?
C10 Si7 C9 109.76(13) . . ?
C10 Si7 C8 108.92(13) . . ?
C9 Si7 C8 107.56(12) . . ?
C10 Si7 C3 109.99(12) . . ?
C9 Si7 C3 112.07(12) . . ?
C8 Si7 C3 108.45(12) . . ?
C12 Si11 C14 107.94(12) . . ?
C12 Si11 C13 112.48(13) . . ?
C14 Si11 C13 107.12(13) . . ?
C12 Si11 C6 110.95(12) . . ?
C14 Si11 C6 109.58(12) . . ?
C13 Si11 C6 108.67(12) . . ?
S21 Co2 S21 180.00(3) 2_645 . ?
S21 Co2 S22 88.80(2) 2_645 . ?
S21 Co2 S22 91.20(2) . . ?
S21 Co2 S22 91.20(2) 2_645 2_645 ?
S21 Co2 S22 88.80(2) . 2_645 ?
S22 Co2 S22 180.0 . 2_645 ?
C21 S21 Co2 105.78(9) . . ?
C22 S22 Co2 105.82(9) . . ?
C22 C21 C26 121.5(2) . . ?
C22 C21 S21 118.72(19) . . ?
C26 C21 S21 119.7(2) . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 S22 118.10(19) . . ?
C23 C22 S22 120.20(19) . . ?
C24 C23 C22 116.2(2) . . ?
C24 C23 Si31 119.9(2) . . ?
C22 C23 Si31 123.76(19) . . ?
C25 C24 C23 122.0(2) . . ?
C24 C25 C26 122.5(2) . . ?
C25 C26 C21 116.0(2) . . ?
C25 C26 Si27 119.81(19) . . ?
C21 C26 Si27 124.2(2) . . ?
C28 Si27 C29 110.15(14) . . ?
C28 Si27 C30 106.27(13) . . ?
C29 Si27 C30 109.71(13) . . ?
C28 Si27 C26 112.11(13) . . ?
C29 Si27 C26 110.01(13) . . ?
C30 Si27 C26 108.50(13) . . ?
C34 Si31 C32 111.17(14) . . ?
C34 Si31 C33 109.36(17) . . ?
C32 Si31 C33 106.71(16) . . ?
C34 Si31 C23 108.70(13) . . ?
C32 Si31 C23 112.80(13) . . ?
C33 Si31 C23 107.99(13) . . ?
C45 N40 C53 111.04(19) . . ?
C45 N40 C49 107.16(19) . . ?
C53 N40 C49 110.69(19) . . ?
C45 N40 C41 111.27(19) . . ?
C53 N40 C41 106.44(18) . . ?
C49 N40 C41 110.29(19) . . ?
C42 C41 N40 114.8(2) . . ?
C41 C42 C43 111.1(2) . . ?
C44 C43 C42 112.7(3) . . ?
N40 C45 C46 116.1(2) . . ?
C45 C46 C47 110.1(2) . . ?
C48 C47 C46 112.3(2) . . ?
C50 C49 N40 116.0(2) . . ?
C51 C50 C49 111.3(2) . . ?
C50 C51 C52 113.4(3) . . ?
N40 C53 C54 117.0(2) . . ?
C55 C54 C53 115.9(2) . . ?
C56 C55 C54 112.0(2) . . ?
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 S1 2.1662(6) . ?
Co1 S1 2.1662(6) 2_656 ?
Co1 S2 2.1694(6) 2_656 ?
Co1 S2 2.1694(6) . ?
S1 C1 1.772(2) . ?
S2 C2 1.773(2) . ?
C1 C2 1.408(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.402(3) . ?
C3 Si7 1.891(3) . ?
C4 C5 1.395(4) . ?
C5 C6 1.404(3) . ?
C6 Si11 1.890(3) . ?
Si7 C10 1.869(3) . ?
Si7 C9 1.869(3) . ?
Si7 C8 1.874(3) . ?
Si11 C12 1.864(3) . ?
Si11 C14 1.875(3) . ?
Si11 C13 1.880(3) . ?
Co2 S21 2.1595(6) 2_645 ?
Co2 S21 2.1596(6) . ?
Co2 S22 2.1619(7) . ?
Co2 S22 2.1620(7) 2_645 ?
S21 C21 1.769(3) . ?
S22 C22 1.771(2) . ?
C21 C22 1.401(4) . ?
C21 C26 1.421(3) . ?
C22 C23 1.418(3) . ?
C23 C24 1.404(3) . ?
C23 Si31 1.894(3) . ?
C24 C25 1.392(4) . ?
C25 C26 1.401(4) . ?
C26 Si27 1.887(3) . ?
Si27 C28 1.862(3) . ?
Si27 C29 1.872(3) . ?
Si27 C30 1.876(3) . ?
Si31 C34 1.869(3) . ?
Si31 C32 1.870(3) . ?
Si31 C33 1.874(3) . ?
N40 C45 1.518(3) . ?
N40 C53 1.526(3) . ?
N40 C49 1.527(3) . ?
N40 C41 1.527(3) . ?
C41 C42 1.526(3) . ?
C42 C43 1.532(4) . ?
C43 C44 1.514(4) . ?
C45 C46 1.520(3) . ?
C46 C47 1.528(4) . ?
C47 C48 1.526(4) . ?
C49 C50 1.516(4) . ?
C50 C51 1.509(4) . ?
C51 C52 1.517(4) . ?
C53 C54 1.537(3) . ?
C54 C55 1.527(4) . ?
C55 C56 1.526(4) . ?
