#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314695.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_4314695
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         'C22 H15 Cu N2 S3 Si, 2(C8 H20 N)'
_chemical_formula_sum            'C38 H55 Cu N4 S3 Si'
_chemical_formula_weight         755.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.965(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   9.024(5)
_cell_length_b                   24.784(5)
_cell_length_c                   9.108(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.32
_cell_volume                     1948.4(16)
_computing_cell_refinement       'Bruker Saint v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX SMART (Bruker, 2009)'
_computing_data_reduction        'Bruker Saint v7.23A (Bruker, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39229
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10818
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0509
_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)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                7387
_reflns_number_total             10818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902066m_si_001_07.cif
_cod_data_source_block           '[Et4N][Cu(mnt)(SSiPh3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4314695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Si1 Si 0.77264(9) 0.11613(4) 0.77753(9) 0.0259(2) Uani 1 1 d . . .
Cu1 Cu 0.79501(4) 0.251495(15) 0.73910(4) 0.03214(11) Uani 1 1 d . . .
S1 S 0.58378(9) 0.27163(3) 0.55325(9) 0.03007(19) Uani 1 1 d . . .
S2 S 0.91251(9) 0.33139(4) 0.73853(12) 0.0443(3) Uani 1 1 d . . .
S3 S 0.89856(9) 0.18238(4) 0.88076(9) 0.0351(2) Uani 1 1 d . . .
N3 N 0.5379(3) 0.92719(12) 0.1719(3) 0.0413(7) Uani 1 1 d . . .
N1 N 0.4381(4) 0.38377(13) 0.2956(4) 0.0478(8) Uani 1 1 d . . .
N2 N 0.8229(3) 0.45701(12) 0.5200(4) 0.0454(8) Uani 1 1 d . . .
C1 C 0.6375(3) 0.33542(13) 0.5142(3) 0.0279(7) Uani 1 1 d . . .
C2 C 0.7723(4) 0.36061(13) 0.5891(4) 0.0343(8) Uani 1 1 d . . .
C3 C 0.5287(4) 0.36284(14) 0.3919(4) 0.0344(8) Uani 1 1 d . . .
C4 C 0.7998(4) 0.41397(16) 0.5485(4) 0.0369(9) Uani 1 1 d . . .
C5 C 0.8625(3) 0.05398(14) 0.8809(3) 0.0282(8) Uani 1 1 d . . .
C6 C 0.8114(4) 0.00333(14) 0.8290(4) 0.0351(8) Uani 1 1 d . . .
H6 H 0.7325 0.0000 0.7372 0.042 Uiso 1 1 calc R . .
C7 C 0.8728(4) -0.04265(15) 0.9081(4) 0.0423(9) Uani 1 1 d . . .
H7 H 0.8365 -0.0764 0.8689 0.051 Uiso 1 1 calc R . .
C8 C 0.9879(4) -0.03870(18) 1.0448(4) 0.0493(11) Uani 1 1 d . . .
H8 H 1.0299 -0.0696 1.0990 0.059 Uiso 1 1 calc R . .
C9 C 1.0391(4) 0.01032(19) 1.0992(4) 0.0537(11) Uani 1 1 d . . .
H9 H 1.1155 0.0131 1.1928 0.064 Uiso 1 1 calc R . .
C10 C 0.9806(4) 0.05656(16) 1.0191(4) 0.0448(10) Uani 1 1 d . . .
H10 H 1.0204 0.0900 1.0579 0.054 Uiso 1 1 calc R . .
C11 C 0.7672(3) 0.10695(13) 0.5715(3) 0.0249(7) Uani 1 1 d . . .
C12 C 0.8752(3) 0.07543(14) 0.5306(4) 0.0299(8) Uani 1 1 d . . .
H12 H 0.9479 0.0562 0.6058 0.036 Uiso 1 1 calc R . .
C13 C 0.8764(4) 0.07213(14) 0.3783(4) 0.0332(8) Uani 1 1 d . . .
H13 H 0.9499 0.0508 0.3524 0.040 Uiso 1 1 calc R . .
C14 C 0.7706(4) 0.09992(14) 0.2676(4) 0.0356(8) Uani 1 1 d . . .
H14 H 0.7714 0.0977 0.1659 0.043 Uiso 1 1 calc R . .
C15 C 0.6626(4) 0.13126(13) 0.3057(3) 0.0347(8) Uani 1 1 d . . .
H15 H 0.5895 0.1502 0.2301 0.042 Uiso 1 1 calc R . .
C16 C 0.6626(4) 0.13464(12) 0.4575(3) 0.0276(7) Uani 1 1 d . . .
H16 H 0.5895 0.1563 0.4825 0.033 Uiso 1 1 calc R . .
C17 C 0.5681(3) 0.11663(14) 0.7843(3) 0.0291(7) Uani 1 1 d . . .
C18 C 0.4609(4) 0.07957(14) 0.7037(4) 0.0355(8) Uani 1 1 d . . .
H18 H 0.4896 0.0560 0.6374 0.043 Uiso 1 1 calc R . .
C19 C 0.3129(4) 0.07603(16) 0.7173(4) 0.0417(10) Uani 1 1 d . . .
H19 H 0.2435 0.0506 0.6610 0.050 Uiso 1 1 calc R . .
C20 C 0.2698(4) 0.11050(17) 0.8148(4) 0.0472(10) Uani 1 1 d . . .
H20 H 0.1710 0.1082 0.8265 0.057 Uiso 1 1 calc R . .
C21 C 0.3713(4) 0.14818(17) 0.8948(4) 0.0481(10) Uani 1 1 d . . .
H21 H 0.3416 0.1720 0.9599 0.058 Uiso 1 1 calc R . .
C22 C 0.5195(4) 0.15086(15) 0.8787(4) 0.0389(9) Uani 1 1 d . . .
H22 H 0.5879 0.1768 0.9339 0.047 Uiso 1 1 calc R . .
C23 C 0.7070(4) 0.93583(18) 0.2496(4) 0.0528(12) Uani 1 1 d . . .
H23A H 0.7300 0.9738 0.2428 0.063 Uiso 1 1 calc R . .
H23B H 0.7657 0.9159 0.1937 0.063 Uiso 1 1 calc R . .
C24 C 0.7621(4) 0.9192(2) 0.4149(4) 0.0649(13) Uani 1 1 d . . .
H24A H 0.8711 0.9263 0.4548 0.097 Uiso 1 1 calc R . .
H24B H 0.7432 0.8814 0.4232 0.097 Uiso 1 1 calc R . .
H24C H 0.7072 0.9394 0.4724 0.097 Uiso 1 1 calc R . .
C25 C 0.4969(4) 0.86836(14) 0.1681(4) 0.0434(10) Uani 1 1 d . . .
H25A H 0.3870 0.8645 0.1166 0.052 Uiso 1 1 calc R . .
H25B H 0.5152 0.8559 0.2729 0.052 Uiso 1 1 calc R . .
C26 C 0.5850(5) 0.83235(16) 0.0893(4) 0.0532(11) Uani 1 1 d . . .
H26A H 0.5505 0.7958 0.0908 0.080 Uiso 1 1 calc R . .
H26B H 0.6938 0.8345 0.1420 0.080 Uiso 1 1 calc R . .
H26C H 0.5668 0.8439 -0.0151 0.080 Uiso 1 1 calc R . .
C27 C 0.5066(5) 0.94959(14) 0.0104(4) 0.0473(10) Uani 1 1 d . . .
H27A H 0.5358 0.9874 0.0176 0.057 Uiso 1 1 calc R . .
H27B H 0.5726 0.9309 -0.0400 0.057 Uiso 1 1 calc R . .
C28 C 0.3443(5) 0.94503(16) -0.0871(4) 0.0579(12) Uani 1 1 d . . .
H28A H 0.3346 0.9611 -0.1854 0.087 Uiso 1 1 calc R . .
H28B H 0.2774 0.9634 -0.0387 0.087 Uiso 1 1 calc R . .
H28C H 0.3156 0.9077 -0.1006 0.087 Uiso 1 1 calc R . .
C29 C 0.4382(4) 0.95455(15) 0.2563(4) 0.0441(10) Uani 1 1 d . . .
H29A H 0.3305 0.9476 0.2013 0.053 Uiso 1 1 calc R . .
H29B H 0.4588 0.9380 0.3568 0.053 Uiso 1 1 calc R . .
C30 C 0.4596(5) 1.01435(16) 0.2773(4) 0.0569(11) Uani 1 1 d . . .
H30A H 0.3915 1.0279 0.3324 0.085 Uiso 1 1 calc R . .
H30B H 0.4360 1.0315 0.1787 0.085 Uiso 1 1 calc R . .
H30C H 0.5650 1.0219 0.3343 0.085 Uiso 1 1 calc R . .
N4 N 0.0846(5) 0.2460(3) 0.3248(6) 0.0328(4) Uani 0.5308(19) 1 d PDU A 1
C33 C 0.0784(7) 0.1902(3) 0.2833(10) 0.0343(5) Uani 0.5308(19) 1 d PDU A 1
H33A H -0.0006 0.1826 0.1876 0.041 Uiso 0.5308(19) 1 calc PR A 1
H33B H 0.0657 0.1666 0.3638 0.041 Uiso 0.5308(19) 1 calc PR A 1
C34 C 0.2334(7) 0.1886(3) 0.2682(7) 0.0357(6) Uani 0.5308(19) 1 d PDU A 1
H34A H 0.2535 0.1534 0.2341 0.054 Uiso 0.5308(19) 1 calc PR A 1
H34B H 0.3070 0.1962 0.3657 0.054 Uiso 0.5308(19) 1 calc PR A 1
H34C H 0.2428 0.2151 0.1946 0.054 Uiso 0.5308(19) 1 calc PR A 1
C35 C 0.1259(7) 0.2486(3) 0.4958(6) 0.0326(5) Uani 0.5308(19) 1 d PDU A 1
H35A H 0.2374 0.2453 0.5370 0.039 Uiso 0.5308(19) 1 calc PR A 1
H35B H 0.0974 0.2840 0.5243 0.039 Uiso 0.5308(19) 1 calc PR A 1
C36 C 0.0526(7) 0.2073(2) 0.5703(6) 0.0326(6) Uani 0.5308(19) 1 d PDU A 1
H36A H 0.0848 0.2128 0.6793 0.049 Uiso 0.5308(19) 1 calc PR A 1
H36B H 0.0837 0.1719 0.5475 0.049 Uiso 0.5308(19) 1 calc PR A 1
H36C H -0.0581 0.2103 0.5320 0.049 Uiso 0.5308(19) 1 calc PR A 1
C37 C -0.0850(6) 0.2529(3) 0.2477(6) 0.0325(4) Uani 0.5308(19) 1 d PDU A 1
H37A H -0.1062 0.2446 0.1394 0.039 Uiso 0.5308(19) 1 calc PR A 1
H37B H -0.1418 0.2273 0.2910 0.039 Uiso 0.5308(19) 1 calc PR A 1
C38 C -0.1424(7) 0.3083(2) 0.2637(7) 0.0336(5) Uani 0.5308(19) 1 d PDU A 1
H38A H -0.2517 0.3101 0.2130 0.050 Uiso 0.5308(19) 1 calc PR A 1
H38B H -0.0893 0.3339 0.2180 0.050 Uiso 0.5308(19) 1 calc PR A 1
H38C H -0.1233 0.3166 0.3706 0.050 Uiso 0.5308(19) 1 calc PR A 1
C39 C 0.1812(7) 0.2845(2) 0.2724(6) 0.0322(5) Uani 0.5308(19) 1 d PDU A 1
H39A H 0.2887 0.2752 0.3214 0.039 Uiso 0.5308(19) 1 calc PR A 1
H39B H 0.1639 0.3199 0.3093 0.039 Uiso 0.5308(19) 1 calc PR A 1
C40 C 0.1582(7) 0.2886(2) 0.1020(6) 0.0322(6) Uani 0.5308(19) 1 d PDU A 1
H40A H 0.2270 0.3154 0.0827 0.048 Uiso 0.5308(19) 1 calc PR A 1
H40B H 0.0529 0.2986 0.0512 0.048 Uiso 0.5308(19) 1 calc PR A 1
H40C H 0.1800 0.2543 0.0637 0.048 Uiso 0.5308(19) 1 calc PR A 1
N4' N 0.0389(6) 0.2490(3) 0.3289(7) 0.0328(4) Uani 0.4692(19) 1 d PDU A 2
C33' C 0.1249(8) 0.1906(3) 0.2812(11) 0.0338(5) Uani 0.4692(19) 1 d PDU A 2
H33C H 0.0550 0.1616 0.2880 0.041 Uiso 0.4692(19) 1 calc PR A 2
H33D H 0.1148 0.1946 0.1728 0.041 Uiso 0.4692(19) 1 calc PR A 2
C34' C 0.2844(7) 0.1673(3) 0.3490(8) 0.0343(6) Uani 0.4692(19) 1 d PDU A 2
H34D H 0.2920 0.1336 0.2999 0.051 Uiso 0.4692(19) 1 calc PR A 2
H34E H 0.3024 0.1615 0.4570 0.051 Uiso 0.4692(19) 1 calc PR A 2
H34F H 0.3604 0.1920 0.3332 0.051 Uiso 0.4692(19) 1 calc PR A 2
C35' C 0.1492(9) 0.2687(3) 0.4810(8) 0.0327(5) Uani 0.4692(19) 1 d PDU A 2
H35C H 0.2474 0.2782 0.4645 0.039 Uiso 0.4692(19) 1 calc PR A 2
H35D H 0.1065 0.3012 0.5119 0.039 Uiso 0.4692(19) 1 calc PR A 2
C36' C 0.1783(8) 0.2291(3) 0.6080(7) 0.0329(6) Uani 0.4692(19) 1 d PDU A 2
H36D H 0.2503 0.2440 0.6981 0.049 Uiso 0.4692(19) 1 calc PR A 2
H36E H 0.2210 0.1967 0.5789 0.049 Uiso 0.4692(19) 1 calc PR A 2
H36F H 0.0827 0.2208 0.6292 0.049 Uiso 0.4692(19) 1 calc PR A 2
C37' C -0.1235(6) 0.2501(3) 0.3529(7) 0.0327(5) Uani 0.4692(19) 1 d PDU A 2
H37C H -0.1341 0.2186 0.4122 0.039 Uiso 0.4692(19) 1 calc PR A 2
H37D H -0.1306 0.2817 0.4133 0.039 Uiso 0.4692(19) 1 calc PR A 2
C38' C -0.2560(6) 0.2510(3) 0.2094(6) 0.0324(6) Uani 0.4692(19) 1 d PDU A 2
H38D H -0.3518 0.2514 0.2353 0.049 Uiso 0.4692(19) 1 calc PR A 2
H38E H -0.2521 0.2195 0.1493 0.049 Uiso 0.4692(19) 1 calc PR A 2
H38F H -0.2495 0.2827 0.1511 0.049 Uiso 0.4692(19) 1 calc PR A 2
C39' C 0.0437(8) 0.2912(3) 0.2125(7) 0.0331(4) Uani 0.4692(19) 1 d PDU A 2
H39C H 0.1493 0.2932 0.2068 0.040 Uiso 0.4692(19) 1 calc PR A 2
H39D H -0.0204 0.2788 0.1132 0.040 Uiso 0.4692(19) 1 calc PR A 2
C40' C -0.0068(8) 0.3471(3) 0.2370(8) 0.0346(6) Uani 0.4692(19) 1 d PDU A 2
H40D H 0.0018 0.3699 0.1549 0.052 Uiso 0.4692(19) 1 calc PR A 2
H40E H 0.0579 0.3608 0.3329 0.052 Uiso 0.4692(19) 1 calc PR A 2
H40F H -0.1126 0.3463 0.2391 0.052 Uiso 0.4692(19) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5 Si1 C17 106.14(14) . . ?
C5 Si1 C11 106.58(14) . . ?
C17 Si1 C11 107.27(13) . . ?
C5 Si1 S3 109.11(11) . . ?
C17 Si1 S3 113.51(12) . . ?
C11 Si1 S3 113.74(10) . . ?
S3 Cu1 S1 139.11(4) . . ?
S3 Cu1 S2 124.88(4) . . ?
S1 Cu1 S2 95.83(4) . . ?
C1 S1 Cu1 97.70(11) . . ?
C2 S2 Cu1 97.69(12) . . ?
Si1 S3 Cu1 105.75(5) . . ?
C23 N3 C25 111.1(3) . . ?
C23 N3 C29 111.9(3) . . ?
C25 N3 C29 105.6(3) . . ?
C23 N3 C27 106.3(3) . . ?
C25 N3 C27 111.0(3) . . ?
C29 N3 C27 111.1(3) . . ?
C2 C1 C3 119.0(3) . . ?
C2 C1 S1 125.6(3) . . ?
C3 C1 S1 115.4(2) . . ?
C1 C2 C4 119.8(3) . . ?
C1 C2 S2 123.1(3) . . ?
C4 C2 S2 117.0(3) . . ?
N1 C3 C1 177.7(4) . . ?
N2 C4 C2 178.2(4) . . ?
C6 C5 C10 116.4(3) . . ?
C6 C5 Si1 121.9(2) . . ?
C10 C5 Si1 121.6(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C16 C11 C12 117.7(3) . . ?
C16 C11 Si1 120.6(2) . . ?
C12 C11 Si1 121.6(2) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.8(3) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C22 C17 C18 116.3(3) . . ?
C22 C17 Si1 121.8(3) . . ?
C18 C17 Si1 121.7(2) . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 122.2(4) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N3 C23 C24 115.4(3) . . ?
N3 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
N3 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 115.1(3) . . ?
N3 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 115.2(3) . . ?
C28 C27 H27A 108.5 . . ?
N3 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
N3 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 115.9(3) . . ?
C30 C29 H29A 108.3 . . ?
N3 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N3 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 N4 C39 121.8(6) . . ?
C33 N4 C35 107.3(6) . . ?
C39 N4 C35 108.7(5) . . ?
C33 N4 C37 91.8(5) . . ?
C39 N4 C37 113.4(5) . . ?
C35 N4 C37 113.2(5) . . ?
N4 C33 C34 94.9(5) . . ?
N4 C33 H33A 112.7 . . ?
C34 C33 H33A 112.7 . . ?
N4 C33 H33B 112.7 . . ?
C34 C33 H33B 112.7 . . ?
H33A C33 H33B 110.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N4 115.9(5) . . ?
C36 C35 H35A 108.3 . . ?
N4 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
N4 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N4 113.4(5) . . ?
C38 C37 H37A 108.9 . . ?
N4 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N4 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 117.6(5) . . ?
N4 C39 H39A 107.9 . . ?
C40 C39 H39A 107.9 . . ?
N4 C39 H39B 107.9 . . ?
C40 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39' N4' C35' 105.8(6) . . ?
C39' N4' C37' 108.2(5) . . ?
C35' N4' C37' 105.1(5) . . ?
C39' N4' C33' 107.1(5) . . ?
C35' N4' C33' 105.6(5) . . ?
C37' N4' C33' 123.8(6) . . ?
C34' C33' N4' 130.8(6) . . ?
C34' C33' H33C 104.6 . . ?
N4' C33' H33C 104.6 . . ?
C34' C33' H33D 104.6 . . ?
N4' C33' H33D 104.6 . . ?
H33C C33' H33D 105.7 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36' C35' N4' 114.6(6) . . ?
C36' C35' H35C 108.6 . . ?
N4' C35' H35C 108.6 . . ?
C36' C35' H35D 108.6 . . ?
N4' C35' H35D 108.6 . . ?
H35C C35' H35D 107.6 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C38' C37' N4' 115.3(5) . . ?
C38' C37' H37C 108.4 . . ?
N4' C37' H37C 108.4 . . ?
C38' C37' H37D 108.4 . . ?
N4' C37' H37D 108.4 . . ?
H37C C37' H37D 107.5 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C40' C39' N4' 117.9(6) . . ?
C40' C39' H39C 107.8 . . ?
N4' C39' H39C 107.8 . . ?
C40' C39' H39D 107.8 . . ?
N4' C39' H39D 107.8 . . ?
H39C C39' H39D 107.2 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 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
Si1 C5 1.863(3) . ?
Si1 C17 1.864(3) . ?
Si1 C11 1.877(3) . ?
Si1 S3 2.0610(13) . ?
Cu1 S3 2.1837(11) . ?
Cu1 S1 2.2056(12) . ?
Cu1 S2 2.2469(11) . ?
S1 C1 1.721(3) . ?
S2 C2 1.724(4) . ?
N3 C23 1.498(4) . ?
N3 C25 1.502(4) . ?
N3 C29 1.505(4) . ?
N3 C27 1.519(4) . ?
N1 C3 1.135(4) . ?
N2 C4 1.132(4) . ?
C1 C2 1.360(4) . ?
C1 C3 1.424(5) . ?
C2 C4 1.414(5) . ?
C5 C6 1.373(4) . ?
C5 C10 1.393(4) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.342(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.367(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.368(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.498(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.478(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.500(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N4 C33 1.430(9) . ?
N4 C39 1.463(7) . ?
N4 C35 1.494(7) . ?
N4 C37 1.496(7) . ?
C33 C34 1.446(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.487(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.489(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.508(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N4' C39' 1.499(9) . ?
N4' C35' 1.530(8) . ?
N4' C37' 1.544(7) . ?
N4' C33' 1.755(9) . ?
C33' C34' 1.506(8) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' C36' 1.481(8) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' C38' 1.492(7) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' C40' 1.495(9) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
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
S3 Cu1 S1 C1 -172.82(10) . . . . ?
S2 Cu1 S1 C1 1.98(10) . . . . ?
S3 Cu1 S2 C2 173.82(11) . . . . ?
S1 Cu1 S2 C2 -2.03(11) . . . . ?
C5 Si1 S3 Cu1 175.29(10) . . . . ?
C17 Si1 S3 Cu1 -66.57(11) . . . . ?
C11 Si1 S3 Cu1 56.46(12) . . . . ?
S1 Cu1 S3 Si1 13.35(7) . . . . ?
S2 Cu1 S3 Si1 -160.34(4) . . . . ?
Cu1 S1 C1 C2 -1.6(3) . . . . ?
Cu1 S1 C1 C3 178.3(2) . . . . ?
C3 C1 C2 C4 2.2(4) . . . . ?
S1 C1 C2 C4 -177.9(2) . . . . ?
C3 C1 C2 S2 -180.0(2) . . . . ?
S1 C1 C2 S2 -0.1(4) . . . . ?
Cu1 S2 C2 C1 1.7(3) . . . . ?
Cu1 S2 C2 C4 179.6(2) . . . . ?
C2 C1 C3 N1 -151(10) . . . . ?
S1 C1 C3 N1 29(10) . . . . ?
C1 C2 C4 N2 130(12) . . . . ?
S2 C2 C4 N2 -48(12) . . . . ?
C17 Si1 C5 C6 63.3(3) . . . . ?
C11 Si1 C5 C6 -50.8(3) . . . . ?
S3 Si1 C5 C6 -174.0(2) . . . . ?
C17 Si1 C5 C10 -113.6(3) . . . . ?
C11 Si1 C5 C10 132.3(3) . . . . ?
S3 Si1 C5 C10 9.1(3) . . . . ?
C10 C5 C6 C7 -0.2(5) . . . . ?
Si1 C5 C6 C7 -177.2(2) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 C9 C10 C5 2.0(5) . . . . ?
C6 C5 C10 C9 -1.2(5) . . . . ?
Si1 C5 C10 C9 175.8(3) . . . . ?
C5 Si1 C11 C16 156.4(2) . . . . ?
C17 Si1 C11 C16 43.1(3) . . . . ?
S3 Si1 C11 C16 -83.3(3) . . . . ?
C5 Si1 C11 C12 -28.5(3) . . . . ?
C17 Si1 C11 C12 -141.8(3) . . . . ?
S3 Si1 C11 C12 91.8(3) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
Si1 C11 C12 C13 -175.3(2) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
Si1 C11 C16 C15 175.8(2) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C5 Si1 C17 C22 105.7(3) . . . . ?
C11 Si1 C17 C22 -140.7(3) . . . . ?
S3 Si1 C17 C22 -14.1(3) . . . . ?
C5 Si1 C17 C18 -69.0(3) . . . . ?
C11 Si1 C17 C18 44.7(3) . . . . ?
S3 Si1 C17 C18 171.2(2) . . . . ?
C22 C17 C18 C19 -0.8(5) . . . . ?
Si1 C17 C18 C19 174.1(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C18 C17 C22 C21 0.9(5) . . . . ?
Si1 C17 C22 C21 -174.0(3) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C25 N3 C23 C24 -62.4(4) . . . . ?
C29 N3 C23 C24 55.3(5) . . . . ?
C27 N3 C23 C24 176.8(3) . . . . ?
C23 N3 C25 C26 -57.9(4) . . . . ?
C29 N3 C25 C26 -179.4(3) . . . . ?
C27 N3 C25 C26 60.1(4) . . . . ?
C23 N3 C27 C28 180.0(3) . . . . ?
C25 N3 C27 C28 59.1(4) . . . . ?
C29 N3 C27 C28 -58.1(4) . . . . ?
C23 N3 C29 C30 58.2(4) . . . . ?
C25 N3 C29 C30 179.2(3) . . . . ?
C27 N3 C29 C30 -60.5(4) . . . . ?
C39 N4 C33 C34 28.6(8) . . . . ?
C35 N4 C33 C34 -97.3(6) . . . . ?
C37 N4 C33 C34 147.7(5) . . . . ?
C33 N4 C35 C36 -39.3(7) . . . . ?
C39 N4 C35 C36 -172.7(6) . . . . ?
C37 N4 C35 C36 60.4(8) . . . . ?
C33 N4 C37 C38 178.0(6) . . . . ?
C39 N4 C37 C38 -56.1(7) . . . . ?
C35 N4 C37 C38 68.3(7) . . . . ?
C33 N4 C39 C40 54.9(8) . . . . ?
C35 N4 C39 C40 -179.8(5) . . . . ?
C37 N4 C39 C40 -53.0(7) . . . . ?
C39' N4' C33' C34' 101.5(10) . . . . ?
C35' N4' C33' C34' -10.9(11) . . . . ?
C37' N4' C33' C34' -131.7(8) . . . . ?
C39' N4' C35' C36' -172.0(6) . . . . ?
C37' N4' C35' C36' 73.7(8) . . . . ?
C33' N4' C35' C36' -58.7(8) . . . . ?
C39' N4' C37' C38' 47.3(9) . . . . ?
C35' N4' C37' C38' 159.9(7) . . . . ?
C33' N4' C37' C38' -79.0(9) . . . . ?
C35' N4' C39' C40' -61.1(7) . . . . ?
C37' N4' C39' C40' 51.1(8) . . . . ?
C33' N4' C39' C40' -173.4(5) . . . . ?
