#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314694.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_4314694
loop_
_publ_author_name
'Stanislav Groysman'
'Amit Majumdar'
'Shao-Liang Zheng'
'R. H. Holm'
_publ_contact_author_address
;Department of Chemistry and Chemical Biology
Harvard University
Cambridge
Massachusetts 02138
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_name        'Prof. R. H. Holm'
_publ_section_title
;
 Reactions of Monodithiolene Tungsten(VI) Sulfido Complexes with Copper(I)
 in Relation to the Structure of the Active Site of Carbon Monoxide
 Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1082
_journal_page_last               1089
_journal_paper_doi               10.1021/ic902066m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H30 Cu S2 Si2, C8 H20 N'
_chemical_formula_sum            'C44 H50 Cu N S2 Si2'
_chemical_formula_weight         776.72
_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                94.349(4)
_cell_angle_beta                 96.600(5)
_cell_angle_gamma                117.022(4)
_cell_formula_units_Z            1
_cell_length_a                   9.448(3)
_cell_length_b                   9.582(3)
_cell_length_c                   12.742(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.41
_cell_volume                     1010.1(6)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6792
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0401
_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)+(0.0687P)²+0.5042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3978
_reflns_number_total             4720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902066m_si_001_06.cif
_cod_data_source_block           '[Et4N][Cu(SSiPh3)2]'
_cod_original_cell_volume        1010.0(5)
_cod_database_code               4314694
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
Cu1 Cu 0.5000 1.5000 0.5000 0.03517(12) Uani 1 2 d S . .
Si1 Si 0.72017(6) 1.77075(6) 0.71683(4) 0.02660(13) Uani 1 1 d . . .
S1 S 0.64704(7) 1.74938(6) 0.55233(4) 0.03948(15) Uani 1 1 d . . .
C1 C 0.9181(2) 1.9569(2) 0.75774(15) 0.0292(4) Uani 1 1 d . . .
C2 C 1.0307(3) 2.0088(2) 0.68855(17) 0.0362(4) Uani 1 1 d . . .
H2 H 1.0029 1.9551 0.6176 0.043 Uiso 1 1 calc R . .
C3 C 0.9625(3) 2.0425(2) 0.86016(17) 0.0368(4) Uani 1 1 d . . .
H3 H 0.8879 2.0114 0.9085 0.044 Uiso 1 1 calc R . .
C4 C 1.1145(3) 2.1726(3) 0.89281(19) 0.0446(5) Uani 1 1 d . . .
H4 H 1.1422 2.2294 0.9628 0.054 Uiso 1 1 calc R . .
C5 C 0.8978(3) 1.6283(3) 0.82310(16) 0.0365(4) Uani 1 1 d . . .
H5 H 0.9822 1.7334 0.8440 0.044 Uiso 1 1 calc R . .
C6 C 0.7541(2) 1.6026(2) 0.76083(14) 0.0281(4) Uani 1 1 d . . .
C7 C 0.6336(3) 1.4460(2) 0.73363(18) 0.0382(5) Uani 1 1 d . . .
H7 H 0.5336 1.4246 0.6925 0.046 Uiso 1 1 calc R . .
C8 C 0.6555(3) 1.3203(3) 0.7650(2) 0.0469(5) Uani 1 1 d . . .
H8 H 0.5715 1.2148 0.7450 0.056 Uiso 1 1 calc R . .
C9 C 0.7998(3) 1.3492(3) 0.82547(19) 0.0445(5) Uani 1 1 d . . .
H9 H 0.8160 1.2638 0.8463 0.053 Uiso 1 1 calc R . .
C10 C 0.9194(3) 1.5023(3) 0.85510(19) 0.0449(5) Uani 1 1 d . . .
H10 H 1.0179 1.5226 0.8978 0.054 Uiso 1 1 calc R . .
C11 C 0.5716(2) 1.7862(2) 0.79765(16) 0.0308(4) Uani 1 1 d . . .
C12 C 0.4994(3) 1.8810(3) 0.7716(2) 0.0433(5) Uani 1 1 d . . .
H12 H 0.5233 1.9349 0.7113 0.052 Uiso 1 1 calc R . .
C13 C 0.3932(3) 1.8981(3) 0.8323(2) 0.0531(6) Uani 1 1 d . . .
H13 H 0.3466 1.9642 0.8138 0.064 Uiso 1 1 calc R . .
C14 C 0.3559(3) 1.8190(3) 0.9194(2) 0.0512(6) Uani 1 1 d . . .
H14 H 0.2837 1.8310 0.9608 0.061 Uiso 1 1 calc R . .
C15 C 0.4224(3) 1.7231(3) 0.94636(19) 0.0486(6) Uani 1 1 d . . .
H15 H 0.3955 1.6678 1.0058 0.058 Uiso 1 1 calc R . .
C16 C 0.5300(2) 1.7071(3) 0.88596(16) 0.0383(5) Uani 1 1 d . . .
H16 H 0.5760 1.6409 0.9054 0.046 Uiso 1 1 calc R . .
C17 C 1.1828(3) 2.1377(3) 0.7218(2) 0.0434(5) Uani 1 1 d . . .
H17 H 1.2582 2.1698 0.6739 0.052 Uiso 1 1 calc R . .
C18 C 1.2246(3) 2.2191(3) 0.8237(2) 0.0455(5) Uani 1 1 d . . .
H18 H 1.3286 2.3067 0.8463 0.055 Uiso 1 1 calc R . .
N1N N 1.0000 1.5000 0.5000 0.0280(4) Uani 1 2 d S . .
C1N C 1.1527(5) 1.6036(5) 0.4515(3) 0.0322(8) Uani 0.50 1 d P . .
H1NA H 1.1318 1.5849 0.3749 0.039 Uiso 0.50 1 d PR . .
H1NB H 1.2417 1.5857 0.4773 0.039 Uiso 0.50 1 d PR . .
C2N C 1.2153(19) 1.7814(18) 0.4774(12) 0.049(2) Uani 0.50 1 d P . .
H2NA H 1.3085 1.8593 0.4536 0.073 Uiso 0.50 1 d PR . .
H2NB H 1.1229 1.7940 0.4517 0.073 Uiso 0.50 1 d PR . .
H2NC H 1.2327 1.7948 0.5540 0.073 Uiso 0.50 1 d PR . .
C3N C 1.0417(5) 1.5352(5) 0.6201(3) 0.0336(8) Uani 0.50 1 d P . .
H3NA H 0.9444 1.4822 0.6491 0.040 Uiso 0.50 1 d PR . .
H3NB H 1.0829 1.6470 0.6404 0.040 Uiso 0.50 1 d PR . .
C4N C 1.166(3) 1.493(3) 0.6699(16) 0.046(3) Uani 0.50 1 d P . .
H4NA H 1.1852 1.5203 0.7461 0.068 Uiso 0.50 1 d PR . .
H4NB H 1.1244 1.3810 0.6518 0.068 Uiso 0.50 1 d PR . .
H4NC H 1.2645 1.5478 0.6430 0.068 Uiso 0.50 1 d PR . .
C5N C 0.9591(5) 1.3306(5) 0.4594(3) 0.0339(8) Uani 0.50 1 d P . .
H5NA H 1.0466 1.3089 0.4819 0.041 Uiso 0.50 1 d PR . .
H5NB H 0.9312 1.3081 0.3830 0.041 Uiso 0.50 1 d PR . .
C6N C 0.8147(18) 1.2072(19) 0.5009(12) 0.050(2) Uani 0.50 1 d P . .
H6NA H 0.7765 1.0958 0.4813 0.075 Uiso 0.50 1 d PR . .
H6NB H 0.8460 1.2342 0.5770 0.075 Uiso 0.50 1 d PR . .
H6NC H 0.7304 1.2334 0.4780 0.075 Uiso 0.50 1 d PR . .
C7N C 0.8672(5) 1.5379(5) 0.4649(3) 0.0358(8) Uani 0.50 1 d P . .
H7NA H 0.9021 1.6471 0.4906 0.043 Uiso 0.50 1 d PR . .
H7NB H 0.7755 1.4748 0.4967 0.043 Uiso 0.50 1 d PR . .
C8N C 0.812(3) 1.516(3) 0.3454(14) 0.043(3) Uani 0.50 1 d P . .
H8NA H 0.7270 1.5432 0.3271 0.064 Uiso 0.50 1 d PR . .
H8NB H 0.9030 1.5808 0.3134 0.064 Uiso 0.50 1 d PR . .
H8NC H 0.7752 1.4068 0.3196 0.064 Uiso 0.50 1 d PR . .
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'
Cu Cu 0.3201 1.2651 '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 Cu1 S1 179.999(1) 2_686 . ?
C11 Si1 C1 107.93(9) . . ?
C11 Si1 C6 106.10(9) . . ?
C1 Si1 C6 106.73(9) . . ?
C11 Si1 S1 112.66(7) . . ?
C1 Si1 S1 108.18(6) . . ?
C6 Si1 S1 114.90(6) . . ?
Si1 S1 Cu1 105.34(3) . . ?
C3 C1 C2 117.39(18) . . ?
C3 C1 Si1 121.51(15) . . ?
C2 C1 Si1 120.97(15) . . ?
C17 C2 C1 121.2(2) . . ?
C17 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C1 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C1 C3 H3 119.4 . . ?
C18 C4 C3 120.2(2) . . ?
C18 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C10 C5 C6 121.1(2) . . ?
C10 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 116.93(18) . . ?
C7 C6 Si1 120.81(15) . . ?
C5 C6 Si1 122.25(15) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C16 C11 C12 117.0(2) . . ?
C16 C11 Si1 122.51(16) . . ?
C12 C11 Si1 120.46(16) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C18 C17 C2 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C2 C17 H17 119.8 . . ?
C17 C18 C4 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C4 C18 H18 120.2 . . ?
C7N N1N C7N 180.000(2) . 2_786 ?
C7N N1N C3N 71.4(2) . 2_786 ?
C7N N1N C3N 108.6(2) 2_786 2_786 ?
C7N N1N C3N 108.6(2) . . ?
C7N N1N C3N 71.4(2) 2_786 . ?
C3N N1N C3N 179.999(2) 2_786 . ?
C7N N1N C5N 112.6(2) . . ?
C7N N1N C5N 67.4(2) 2_786 . ?
C3N N1N C5N 68.2(2) 2_786 . ?
C3N N1N C5N 111.8(2) . . ?
C7N N1N C5N 67.4(2) . 2_786 ?
C7N N1N C5N 112.6(2) 2_786 2_786 ?
C3N N1N C5N 111.8(2) 2_786 2_786 ?
C3N N1N C5N 68.2(2) . 2_786 ?
C5N N1N C5N 179.999(2) . 2_786 ?
C7N N1N C1N 110.4(2) . . ?
C7N N1N C1N 69.6(2) 2_786 . ?
C3N N1N C1N 71.0(2) 2_786 . ?
C3N N1N C1N 109.0(2) . . ?
C5N N1N C1N 104.4(2) . . ?
C5N N1N C1N 75.6(2) 2_786 . ?
C7N N1N C1N 69.6(2) . 2_786 ?
C7N N1N C1N 110.4(2) 2_786 2_786 ?
C3N N1N C1N 109.0(2) 2_786 2_786 ?
C3N N1N C1N 71.0(2) . 2_786 ?
C5N N1N C1N 75.6(2) . 2_786 ?
C5N N1N C1N 104.4(2) 2_786 2_786 ?
C1N N1N C1N 179.999(1) . 2_786 ?
C2N C1N N1N 114.9(5) . . ?
C2N C1N C6N 14.2(7) . 2_786 ?
N1N C1N C6N 100.7(4) . 2_786 ?
C2N C1N C7N 130.7(7) . 2_786 ?
N1N C1N C7N 53.15(18) . 2_786 ?
C6N C1N C7N 122.6(6) 2_786 2_786 ?
C2N C1N C3N 125.9(7) . 2_786 ?
N1N C1N C3N 53.01(17) . 2_786 ?
C6N C1N C3N 118.6(6) 2_786 2_786 ?
C7N C1N C3N 87.2(3) 2_786 2_786 ?
C2N C1N C5N 63.8(4) . 2_786 ?
N1N C1N C5N 51.15(16) . 2_786 ?
C6N C1N C5N 49.6(4) 2_786 2_786 ?
C7N C1N C5N 87.0(2) 2_786 2_786 ?
C3N C1N C5N 85.9(2) 2_786 2_786 ?
C2N C1N H1NA 103.4 . . ?
N1N C1N H1NA 111.9 . . ?
C6N C1N H1NA 111.0 2_786 . ?
C7N C1N H1NA 125.8 2_786 . ?
C3N C1N H1NA 58.9 2_786 . ?
C5N C1N H1NA 126.3 2_786 . ?
C2N C1N H1NB 105.2 . . ?
N1N C1N H1NB 111.3 . . ?
C6N C1N H1NB 112.1 2_786 . ?
C7N C1N H1NB 58.3 2_786 . ?
C3N C1N H1NB 128.7 2_786 . ?
C5N C1N H1NB 124.2 2_786 . ?
H1NA C1N H1NB 109.5 . . ?
C6N C2N C1N 111(4) 2_786 . ?
C6N C2N C5N 43(4) 2_786 2_786 ?
C1N C2N C5N 68.0(6) . 2_786 ?
C6N C2N H2NA 124.6 2_786 . ?
C1N C2N H2NA 124.1 . . ?
C5N C2N H2NA 167.7 2_786 . ?
C6N C2N H2NB 55.9 2_786 . ?
C1N C2N H2NB 102.6 . . ?
C5N C2N H2NB 66.7 2_786 . ?
H2NA C2N H2NB 109.5 . . ?
C6N C2N H2NC 53.6 2_786 . ?
C1N C2N H2NC 100.8 . . ?
C5N C2N H2NC 63.1 2_786 . ?
H2NA C2N H2NC 109.5 . . ?
H2NB C2N H2NC 109.5 . . ?
C4N C3N N1N 115.9(7) . . ?
C4N C3N C8N 10.0(12) . 2_786 ?
N1N C3N C8N 106.2(6) . 2_786 ?
C4N C3N C5N 135.5(10) . 2_786 ?
N1N C3N C5N 56.21(19) . 2_786 ?
C8N C3N C5N 129.3(8) 2_786 2_786 ?
C4N C3N C7N 62.2(7) . 2_786 ?
N1N C3N C7N 53.82(18) . 2_786 ?
C8N C3N C7N 52.4(6) 2_786 2_786 ?
C5N C3N C7N 93.2(3) 2_786 2_786 ?
C4N C3N C1N 124.9(10) . 2_786 ?
N1N C3N C1N 55.95(18) . 2_786 ?
C8N C3N C1N 122.2(8) 2_786 2_786 ?
C5N C3N C1N 88.8(3) 2_786 2_786 ?
C7N C3N C1N 90.4(3) 2_786 2_786 ?
C4N C3N H3NA 109.6 . . ?
N1N C3N H3NA 108.5 . . ?
C8N C3N H3NA 116.5 2_786 . ?
C5N C3N H3NA 114.2 2_786 . ?
C7N C3N H3NA 131.1 2_786 . ?
C1N C3N H3NA 53.0 2_786 . ?
C4N C3N H3NB 106.9 . . ?
N1N C3N H3NB 108.1 . . ?
C8N C3N H3NB 109.8 2_786 . ?
C5N C3N H3NB 52.6 2_786 . ?
C7N C3N H3NB 121.1 2_786 . ?
C1N C3N H3NB 127.9 2_786 . ?
H3NA C3N H3NB 107.6 . . ?
C8N C4N C3N 120(7) 2_786 . ?
C8N C4N C7N 55(6) 2_786 2_786 ?
C3N C4N C7N 66.3(8) . 2_786 ?
C8N C4N H4NA 127.9 2_786 . ?
C3N C4N H4NA 110.3 . . ?
C7N C4N H4NA 174.8 2_786 . ?
C8N C4N H4NB 66.9 2_786 . ?
C3N C4N H4NB 107.7 . . ?
C7N C4N H4NB 75.6 2_786 . ?
H4NA C4N H4NB 109.5 . . ?
C8N C4N H4NC 42.7 2_786 . ?
C3N C4N H4NC 110.4 . . ?
C7N C4N H4NC 69.1 2_786 . ?
H4NA C4N H4NC 109.5 . . ?
H4NB C4N H4NC 109.5 . . ?
N1N C5N C6N 113.4(5) . . ?
N1N C5N C7N 55.42(19) . 2_786 ?
C6N C5N C7N 125.2(7) . 2_786 ?
N1N C5N C3N 55.54(19) . 2_786 ?
C6N C5N C3N 126.8(8) . 2_786 ?
C7N C5N C3N 92.6(3) 2_786 2_786 ?
N1N C5N C2N 101.5(4) . 2_786 ?
C6N C5N C2N 11.9(8) . 2_786 ?
C7N C5N C2N 119.6(6) 2_786 2_786 ?
C3N C5N C2N 120.5(6) 2_786 2_786 ?
N1N C5N C1N 53.27(17) . 2_786 ?
C6N C5N C1N 60.1(5) . 2_786 ?
C7N C5N C1N 89.3(3) 2_786 2_786 ?
C3N C5N C1N 88.2(3) 2_786 2_786 ?
C2N C5N C1N 48.3(4) 2_786 2_786 ?
N1N C5N H5NA 111.4 . . ?
C6N C5N H5NA 105.3 . . ?
C7N C5N H5NA 56.0 2_786 . ?
C3N C5N H5NA 127.6 2_786 . ?
C2N C5N H5NA 111.6 2_786 . ?
C1N C5N H5NA 126.7 2_786 . ?
N1N C5N H5NB 111.6 . . ?
C6N C5N H5NB 105.5 . . ?
C7N C5N H5NB 129.1 2_786 . ?
C3N C5N H5NB 56.0 2_786 . ?
C2N C5N H5NB 111.2 2_786 . ?
C1N C5N H5NB 123.8 2_786 . ?
H5NA C5N H5NB 109.4 . . ?
C2N C6N C5N 125(4) 2_786 . ?
C2N C6N C1N 55(4) 2_786 2_786 ?
C5N C6N C1N 70.3(7) . 2_786 ?
C2N C6N H6NA 113.5 2_786 . ?
C5N C6N H6NA 121.7 . . ?
C1N C6N H6NA 167.9 2_786 . ?
C2N C6N H6NB 57.0 2_786 . ?
C5N C6N H6NB 103.2 . . ?
C1N C6N H6NB 66.4 2_786 . ?
H6NA C6N H6NB 109.5 . . ?
C2N C6N H6NC 54.2 2_786 . ?
C5N C6N H6NC 103.0 . . ?
C1N C6N H6NC 63.4 2_786 . ?
H6NA C6N H6NC 109.5 . . ?
H6NB C6N H6NC 109.5 . . ?
N1N C7N C8N 116.7(7) . . ?
N1N C7N C5N 57.2(2) . 2_786 ?
C8N C7N C5N 129.9(9) . 2_786 ?
N1N C7N C4N 106.2(6) . 2_786 ?
C8N C7N C4N 10.5(11) . 2_786 ?
C5N C7N C4N 124.5(9) 2_786 2_786 ?
N1N C7N C1N 57.21(19) . 2_786 ?
C8N C7N C1N 129.7(9) . 2_786 ?
C5N C7N C1N 91.1(3) 2_786 2_786 ?
C4N C7N C1N 126.1(9) 2_786 2_786 ?
N1N C7N C3N 54.83(18) . 2_786 ?
C8N C7N C3N 61.9(7) . 2_786 ?
C5N C7N C3N 94.3(3) 2_786 2_786 ?
C4N C7N C3N 51.5(6) 2_786 2_786 ?
C1N C7N C3N 91.5(3) 2_786 2_786 ?
N1N C7N H7NA 108.5 . . ?
C8N C7N H7NA 106.1 . . ?
C5N C7N H7NA 51.3 2_786 . ?
C4N C7N H7NA 110.3 2_786 . ?
C1N C7N H7NA 123.5 2_786 . ?
C3N C7N H7NA 126.4 2_786 . ?
N1N C7N H7NB 109.1 . . ?
C8N C7N H7NB 108.3 . . ?
C5N C7N H7NB 120.8 2_786 . ?
C4N C7N H7NB 114.7 2_786 . ?
C1N C7N H7NB 51.9 2_786 . ?
C3N C7N H7NB 125.6 2_786 . ?
H7NA C7N H7NB 107.9 . . ?
C4N C8N C7N 115(7) 2_786 . ?
C4N C8N C3N 50(6) 2_786 2_786 ?
C7N C8N C3N 65.7(8) . 2_786 ?
C4N C8N H8NA 131.5 2_786 . ?
C7N C8N H8NA 113.4 . . ?
C3N C8N H8NA 178.2 2_786 . ?
C4N C8N H8NB 48.5 2_786 . ?
C7N C8N H8NB 108.6 . . ?
C3N C8N H8NB 72.4 2_786 . ?
H8NA C8N H8NB 109.5 . . ?
C4N C8N H8NC 61.5 2_786 . ?
C7N C8N H8NC 106.4 . . ?
C3N C8N H8NC 69.6 2_786 . ?
H8NA C8N H8NC 109.5 . . ?
H8NB C8N H8NC 109.5 . . ?
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
Cu1 S1 2.1478(8) 2_686 ?
Cu1 S1 2.1479(8) . ?
Si1 C11 1.884(2) . ?
Si1 C1 1.885(2) . ?
Si1 C6 1.892(2) . ?
Si1 S1 2.0943(9) . ?
C1 C3 1.396(3) . ?
C1 C2 1.399(3) . ?
C2 C17 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C18 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.395(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.398(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N1N C7N 1.488(4) . ?
N1N C3N 1.507(4) . ?
N1N C5N 1.519(4) . ?
N1N C1N 1.564(4) . ?
C1N C2N 1.521(15) . ?
C1N H1NA 0.9599 . ?
C1N H1NB 0.9600 . ?
C2N H2NA 0.9600 . ?
C2N H2NB 0.9600 . ?
C2N H2NC 0.9601 . ?
C3N C4N 1.494(19) . ?
C3N H3NA 0.9600 . ?
C3N H3NB 0.9600 . ?
C4N H4NA 0.9600 . ?
C4N H4NB 0.9600 . ?
C4N H4NC 0.9601 . ?
C5N C6N 1.527(14) . ?
C5N H5NA 0.9600 . ?
C5N H5NB 0.9600 . ?
C6N H6NA 0.9599 . ?
C6N H6NB 0.9600 . ?
C6N H6NC 0.9601 . ?
C7N C8N 1.518(19) . ?
C7N H7NA 0.9600 . ?
C7N H7NB 0.9600 . ?
C8N H8NA 0.9599 . ?
C8N H8NB 0.9600 . ?
C8N H8NC 0.9601 . ?
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
C11 Si1 S1 Cu1 -87.74(7) . . . . ?
C1 Si1 S1 Cu1 153.03(7) . . . . ?
C6 Si1 S1 Cu1 33.92(7) . . . . ?
S1 Cu1 S1 Si1 -21(23) 2_686 . . . ?
C11 Si1 C1 C3 28.48(19) . . . . ?
C6 Si1 C1 C3 -85.19(18) . . . . ?
S1 Si1 C1 C3 150.65(16) . . . . ?
C11 Si1 C1 C2 -155.79(16) . . . . ?
C6 Si1 C1 C2 90.54(17) . . . . ?
S1 Si1 C1 C2 -33.62(18) . . . . ?
C3 C1 C2 C17 1.9(3) . . . . ?
Si1 C1 C2 C17 -174.01(17) . . . . ?
C2 C1 C3 C4 -1.2(3) . . . . ?
Si1 C1 C3 C4 174.66(18) . . . . ?
C1 C3 C4 C18 -0.2(4) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
C10 C5 C6 Si1 179.57(17) . . . . ?
C11 Si1 C6 C7 70.86(18) . . . . ?
C1 Si1 C6 C7 -174.23(16) . . . . ?
S1 Si1 C6 C7 -54.31(17) . . . . ?
C11 Si1 C6 C5 -107.90(17) . . . . ?
C1 Si1 C6 C5 7.01(19) . . . . ?
S1 Si1 C6 C5 126.93(15) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
Si1 C6 C7 C8 -179.98(18) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C5 -1.2(3) . . . . ?
C6 C5 C10 C9 0.4(3) . . . . ?
C1 Si1 C11 C16 -102.08(17) . . . . ?
C6 Si1 C11 C16 12.01(19) . . . . ?
S1 Si1 C11 C16 138.55(15) . . . . ?
C1 Si1 C11 C12 77.01(18) . . . . ?
C6 Si1 C11 C12 -168.90(17) . . . . ?
S1 Si1 C11 C12 -42.36(18) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
Si1 C11 C12 C13 -177.95(19) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
Si1 C11 C16 C15 178.49(17) . . . . ?
C1 C2 C17 C18 -1.2(4) . . . . ?
C2 C17 C18 C4 -0.3(4) . . . . ?
C3 C4 C18 C17 1.0(4) . . . . ?
C7N N1N C1N C2N 56.6(8) . . . . ?
C7N N1N C1N C2N -123.4(8) 2_786 . . . ?
C3N N1N C1N C2N 117.4(8) 2_786 . . . ?
C3N N1N C1N C2N -62.6(8) . . . . ?
C5N N1N C1N C2N 177.9(8) . . . . ?
C5N N1N C1N C2N -2.1(8) 2_786 . . . ?
C1N N1N C1N C2N 156(81) 2_786 . . . ?
C7N N1N C1N C6N 57.1(7) . . . 2_786 ?
C7N N1N C1N C6N -122.9(7) 2_786 . . 2_786 ?
C3N N1N C1N C6N 117.9(7) 2_786 . . 2_786 ?
C3N N1N C1N C6N -62.1(7) . . . 2_786 ?
C5N N1N C1N C6N 178.3(7) . . . 2_786 ?
C5N N1N C1N C6N -1.7(7) 2_786 . . 2_786 ?
C1N N1N C1N C6N 156(81) 2_786 . . 2_786 ?
C7N N1N C1N C7N 180.000(2) . . . 2_786 ?
C3N N1N C1N C7N -119.2(3) 2_786 . . 2_786 ?
C3N N1N C1N C7N 60.8(3) . . . 2_786 ?
C5N N1N C1N C7N -58.8(3) . . . 2_786 ?
C5N N1N C1N C7N 121.2(3) 2_786 . . 2_786 ?
C1N N1N C1N C7N -81(81) 2_786 . . 2_786 ?
C7N N1N C1N C3N -60.8(3) . . . 2_786 ?
C7N N1N C1N C3N 119.2(3) 2_786 . . 2_786 ?
C3N N1N C1N C3N 180.0 . . . 2_786 ?
C5N N1N C1N C3N 60.5(2) . . . 2_786 ?
C5N N1N C1N C3N -119.5(2) 2_786 . . 2_786 ?
C1N N1N C1N C3N 39(81) 2_786 . . 2_786 ?
C7N N1N C1N C5N 58.8(3) . . . 2_786 ?
C7N N1N C1N C5N -121.2(3) 2_786 . . 2_786 ?
C3N N1N C1N C5N 119.5(2) 2_786 . . 2_786 ?
C3N N1N C1N C5N -60.5(2) . . . 2_786 ?
C5N N1N C1N C5N 179.999(2) . . . 2_786 ?
C1N N1N C1N C5N 158(81) 2_786 . . 2_786 ?
N1N C1N C2N C6N 2(6) . . . 2_786 ?
C7N C1N C2N C6N -60(6) 2_786 . . 2_786 ?
C3N C1N C2N C6N 63(5) 2_786 . . 2_786 ?
C5N C1N C2N C6N 0(5) 2_786 . . 2_786 ?
N1N C1N C2N C5N 1.8(7) . . . 2_786 ?
C6N C1N C2N C5N 0(5) 2_786 . . 2_786 ?
C7N C1N C2N C5N -59.9(8) 2_786 . . 2_786 ?
C3N C1N C2N C5N 63.0(7) 2_786 . . 2_786 ?
C7N N1N C3N C4N 175.8(11) . . . . ?
C7N N1N C3N C4N -4.2(11) 2_786 . . . ?
C3N N1N C3N C4N -144(90) 2_786 . . . ?
C5N N1N C3N C4N 51.0(11) . . . . ?
C5N N1N C3N C4N -129.0(11) 2_786 . . . ?
C1N N1N C3N C4N -63.9(11) . . . . ?
C1N N1N C3N C4N 116.1(11) 2_786 . . . ?
C7N N1N C3N C8N 178.0(9) . . . 2_786 ?
C7N N1N C3N C8N -2.0(9) 2_786 . . 2_786 ?
C3N N1N C3N C8N -142(89) 2_786 . . 2_786 ?
C5N N1N C3N C8N 53.1(9) . . . 2_786 ?
C5N N1N C3N C8N -126.9(9) 2_786 . . 2_786 ?
C1N N1N C3N C8N -61.7(9) . . . 2_786 ?
C1N N1N C3N C8N 118.3(9) 2_786 . . 2_786 ?
C7N N1N C3N C5N -55.1(3) . . . 2_786 ?
C7N N1N C3N C5N 124.9(3) 2_786 . . 2_786 ?
C3N N1N C3N C5N -15(86) 2_786 . . 2_786 ?
C5N N1N C3N C5N 180.000(4) . . . 2_786 ?
C1N N1N C3N C5N 65.1(3) . . . 2_786 ?
C1N N1N C3N C5N -114.9(3) 2_786 . . 2_786 ?
C7N N1N C3N C7N 180.000(5) . . . 2_786 ?
C3N N1N C3N C7N -140(86) 2_786 . . 2_786 ?
C5N N1N C3N C7N 55.1(3) . . . 2_786 ?
C5N N1N C3N C7N -124.9(3) 2_786 . . 2_786 ?
C1N N1N C3N C7N -59.7(3) . . . 2_786 ?
C1N N1N C3N C7N 120.3(3) 2_786 . . 2_786 ?
C7N N1N C3N C1N 59.7(3) . . . 2_786 ?
C7N N1N C3N C1N -120.3(3) 2_786 . . 2_786 ?
C3N N1N C3N C1N 99(86) 2_786 . . 2_786 ?
C5N N1N C3N C1N -65.1(3) . . . 2_786 ?
C5N N1N C3N C1N 114.9(3) 2_786 . . 2_786 ?
C1N N1N C3N C1N 180.0 . . . 2_786 ?
N1N C3N C4N C8N 12(11) . . . 2_786 ?
C5N C3N C4N C8N -55(11) 2_786 . . 2_786 ?
C7N C3N C4N C8N 8(10) 2_786 . . 2_786 ?
C1N C3N C4N C8N 77(10) 2_786 . . 2_786 ?
N1N C3N C4N C7N 3.8(10) . . . 2_786 ?
C8N C3N C4N C7N -8(10) 2_786 . . 2_786 ?
C5N C3N C4N C7N -63.4(12) 2_786 . . 2_786 ?
C1N C3N C4N C7N 69.0(9) 2_786 . . 2_786 ?
C7N N1N C5N C6N -62.3(9) . . . . ?
C7N N1N C5N C6N 117.7(9) 2_786 . . . ?
C3N N1N C5N C6N -119.7(8) 2_786 . . . ?
C3N N1N C5N C6N 60.3(8) . . . . ?
C5N N1N C5N C6N -120(63) 2_786 . . . ?
C1N N1N C5N C6N 178.0(8) . . . . ?
C1N N1N C5N C6N -2.0(8) 2_786 . . . ?
C7N N1N C5N C7N 180.000(3) . . . 2_786 ?
C3N N1N C5N C7N 122.6(3) 2_786 . . 2_786 ?
C3N N1N C5N C7N -57.4(3) . . . 2_786 ?
C5N N1N C5N C7N 122(57) 2_786 . . 2_786 ?
C1N N1N C5N C7N 60.3(3) . . . 2_786 ?
C1N N1N C5N C7N -119.7(3) 2_786 . . 2_786 ?
C7N N1N C5N C3N 57.4(3) . . . 2_786 ?
C7N N1N C5N C3N -122.6(3) 2_786 . . 2_786 ?
C3N N1N C5N C3N 180.000(4) . . . 2_786 ?
C5N N1N C5N C3N -1(57) 2_786 . . 2_786 ?
C1N N1N C5N C3N -62.4(2) . . . 2_786 ?
C1N N1N C5N C3N 117.6(2) 2_786 . . 2_786 ?
C7N N1N C5N C2N -61.9(7) . . . 2_786 ?
C7N N1N C5N C2N 118.1(7) 2_786 . . 2_786 ?
C3N N1N C5N C2N -119.3(7) 2_786 . . 2_786 ?
C3N N1N C5N C2N 60.7(7) . . . 2_786 ?
C5N N1N C5N C2N -120(62) 2_786 . . 2_786 ?
C1N N1N C5N C2N 178.4(6) . . . 2_786 ?
C1N N1N C5N C2N -1.6(6) 2_786 . . 2_786 ?
C7N N1N C5N C1N -60.3(3) . . . 2_786 ?
C7N N1N C5N C1N 119.7(3) 2_786 . . 2_786 ?
C3N N1N C5N C1N -117.6(2) 2_786 . . 2_786 ?
C3N N1N C5N C1N 62.4(2) . . . 2_786 ?
C5N N1N C5N C1N -118(57) 2_786 . . 2_786 ?
C1N N1N C5N C1N 180.000(2) . . . 2_786 ?
N1N C5N C6N C2N 2(6) . . . 2_786 ?
C7N C5N C6N C2N 65(6) 2_786 . . 2_786 ?
C3N C5N C6N C2N -62(6) 2_786 . . 2_786 ?
C1N C5N C6N C2N 0(6) 2_786 . . 2_786 ?
N1N C5N C6N C1N 1.9(8) . . . 2_786 ?
C7N C5N C6N C1N 65.0(8) 2_786 . . 2_786 ?
C3N C5N C6N C1N -61.6(8) 2_786 . . 2_786 ?
C2N C5N C6N C1N 0(6) 2_786 . . 2_786 ?
C7N N1N C7N C8N 3(100) 2_786 . . . ?
C3N N1N C7N C8N -2.4(10) 2_786 . . . ?
C3N N1N C7N C8N 177.6(10) . . . . ?
C5N N1N C7N C8N -58.0(11) . . . . ?
C5N N1N C7N C8N 122.0(11) 2_786 . . . ?
C1N N1N C7N C8N 58.2(11) . . . . ?
C1N N1N C7N C8N -121.8(11) 2_786 . . . ?
C7N N1N C7N C5N -119(100) 2_786 . . 2_786 ?
C3N N1N C7N C5N -124.4(3) 2_786 . . 2_786 ?
C3N N1N C7N C5N 55.6(3) . . . 2_786 ?
C5N N1N C7N C5N 180.001(3) . . . 2_786 ?
C1N N1N C7N C5N -63.8(3) . . . 2_786 ?
C1N N1N C7N C5N 116.2(3) 2_786 . . 2_786 ?
C7N N1N C7N C4N 2(100) 2_786 . . 2_786 ?
C3N N1N C7N C4N -3.4(9) 2_786 . . 2_786 ?
C3N N1N C7N C4N 176.6(9) . . . 2_786 ?
C5N N1N C7N C4N -59.1(9) . . . 2_786 ?
C5N N1N C7N C4N 120.9(10) 2_786 . . 2_786 ?
C1N N1N C7N C4N 57.1(9) . . . 2_786 ?
C1N N1N C7N C4N -122.9(9) 2_786 . . 2_786 ?
C7N N1N C7N C1N 125(100) 2_786 . . 2_786 ?
C3N N1N C7N C1N 119.4(3) 2_786 . . 2_786 ?
C3N N1N C7N C1N -60.6(3) . . . 2_786 ?
C5N N1N C7N C1N 63.8(3) . . . 2_786 ?
C5N N1N C7N C1N -116.2(3) 2_786 . . 2_786 ?
C1N N1N C7N C1N 179.999(2) . . . 2_786 ?
C7N N1N C7N C3N 6(100) 2_786 . . 2_786 ?
C3N N1N C7N C3N 179.999(4) . . . 2_786 ?
C5N N1N C7N C3N -55.6(3) . . . 2_786 ?
C5N N1N C7N C3N 124.4(3) 2_786 . . 2_786 ?
C1N N1N C7N C3N 60.6(3) . . . 2_786 ?
C1N N1N C7N C3N -119.4(3) 2_786 . . 2_786 ?
N1N C7N C8N C4N -6(10) . . . 2_786 ?
C5N C7N C8N C4N 63(10) 2_786 . . 2_786 ?
C1N C7N C8N C4N -74(10) 2_786 . . 2_786 ?
C3N C7N C8N C4N -8(9) 2_786 . . 2_786 ?
N1N C7N C8N C3N 2.2(9) . . . 2_786 ?
C5N C7N C8N C3N 70.5(10) 2_786 . . 2_786 ?
C4N C7N C8N C3N 8(9) 2_786 . . 2_786 ?
C1N C7N C8N C3N -66.1(10) 2_786 . . 2_786 ?
