#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314689.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_4314689
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         'C17 H24 Cu N2 O S4 W, C8 H20 N'
_chemical_formula_sum            'C25 H44 Cu N3 O S4 W'
_chemical_formula_weight         778.30
_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                117.7975(8)
_cell_angle_beta                 104.0237(9)
_cell_angle_gamma                96.7898(9)
_cell_formula_units_Z            2
_cell_length_a                   12.0614(7)
_cell_length_b                   12.4137(7)
_cell_length_c                   12.6990(7)
_cell_measurement_reflns_used    7503
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.25
_cell_volume                     1571.49(16)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9652
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    4.622
_exptl_absorpt_correction_T_max  0.6550
_exptl_absorpt_correction_T_min  0.2059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0235
_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)+(0.0336P)²+0.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                5645
_reflns_number_total             6137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902066m_si_001_01.cif
_cod_data_source_block           '[Et4N][WO(bdt)(S)2Cu(iPr2NHCMe2)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1571.48(15)
_cod_database_code               4314689
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
W1 W 0.241458(10) 0.796024(11) 0.042316(11) 0.02701(5) Uani 1 1 d . . .
Cu1 Cu 0.45879(3) 0.89760(4) 0.20312(4) 0.03145(9) Uani 1 1 d . . .
S1 S 0.12220(7) 0.90730(7) -0.03241(7) 0.02990(16) Uani 1 1 d . . .
S2 S 0.17149(7) 0.64625(7) -0.18634(8) 0.03360(18) Uani 1 1 d . . .
S3 S 0.40050(7) 0.71119(8) 0.02846(9) 0.03659(19) Uani 1 1 d . . .
S4 S 0.32059(7) 0.99886(8) 0.21270(8) 0.03482(18) Uani 1 1 d . . .
N1 N 0.6713(2) 0.9452(2) 0.4105(2) 0.0300(6) Uani 1 1 d . . .
N2 N 0.6997(2) 1.0746(2) 0.3462(2) 0.0279(5) Uani 1 1 d . . .
N3 N 0.7931(2) 0.6588(3) 0.9756(3) 0.0326(6) Uani 1 1 d . B .
O1 O 0.15522(19) 0.7202(2) 0.0893(2) 0.0392(5) Uani 1 1 d . . .
C1 C 0.6172(3) 0.9756(3) 0.3247(3) 0.0285(6) Uani 1 1 d . . .
C2 C 0.7860(3) 1.0240(3) 0.4840(3) 0.0319(7) Uani 1 1 d . . .
C3 C 0.8035(3) 1.1057(3) 0.4442(3) 0.0298(7) Uani 1 1 d . . .
C4 C 0.9102(3) 1.2101(3) 0.4871(3) 0.0404(8) Uani 1 1 d . . .
H4A H 0.9734 1.2143 0.5551 0.061 Uiso 1 1 calc R . .
H4B H 0.8892 1.2906 0.5183 0.061 Uiso 1 1 calc R . .
H4C H 0.9379 1.1937 0.4159 0.061 Uiso 1 1 calc R . .
C5 C 0.8674(3) 1.0136(4) 0.5862(4) 0.0446(9) Uani 1 1 d . . .
H5A H 0.9464 1.0701 0.6167 0.067 Uiso 1 1 calc R . .
H5B H 0.8727 0.9262 0.5526 0.067 Uiso 1 1 calc R . .
H5C H 0.8365 1.0376 0.6563 0.067 Uiso 1 1 calc R . .
C6 C 0.6227(3) 0.8362(3) 0.4207(3) 0.0366(7) Uani 1 1 d . . .
H6 H 0.6676 0.8542 0.5070 0.044 Uiso 1 1 calc R . .
C7 C 0.6452(4) 0.7169(4) 0.3255(4) 0.0553(10) Uani 1 1 d . . .
H7A H 0.6005 0.6950 0.2395 0.083 Uiso 1 1 calc R . .
H7B H 0.6195 0.6473 0.3382 0.083 Uiso 1 1 calc R . .
H7C H 0.7301 0.7316 0.3375 0.083 Uiso 1 1 calc R . .
C8 C 0.4927(3) 0.8172(4) 0.4078(4) 0.0466(9) Uani 1 1 d . . .
H8A H 0.4800 0.8974 0.4653 0.070 Uiso 1 1 calc R . .
H8B H 0.4691 0.7537 0.4292 0.070 Uiso 1 1 calc R . .
H8C H 0.4449 0.7883 0.3205 0.070 Uiso 1 1 calc R . .
C9 C 0.6823(3) 1.1517(3) 0.2857(3) 0.0319(7) Uani 1 1 d . . .
H9 H 0.7623 1.1895 0.2898 0.038 Uiso 1 1 calc R . .
C10 C 0.6355(4) 1.2610(3) 0.3623(4) 0.0450(9) Uani 1 1 d . . .
H10A H 0.5543 1.2280 0.3549 0.067 Uiso 1 1 calc R . .
H10B H 0.6357 1.3189 0.3299 0.067 Uiso 1 1 calc R . .
H10C H 0.6864 1.3065 0.4513 0.067 Uiso 1 1 calc R . .
C11 C 0.6050(3) 1.0762(3) 0.1475(3) 0.0371(7) Uani 1 1 d . . .
H11A H 0.6344 1.0036 0.1022 0.056 Uiso 1 1 calc R . .
H11B H 0.6075 1.1299 0.1105 0.056 Uiso 1 1 calc R . .
H11C H 0.5231 1.0462 0.1402 0.056 Uiso 1 1 calc R . .
C12 C 0.0224(3) 0.7963(3) -0.1850(3) 0.0290(6) Uani 1 1 d . . .
C13 C 0.0427(3) 0.6773(3) -0.2523(3) 0.0305(7) Uani 1 1 d . . .
C14 C -0.0393(3) 0.5877(3) -0.3710(3) 0.0389(8) Uani 1 1 d . . .
H14 H -0.0264 0.5070 -0.4170 0.047 Uiso 1 1 calc R . .
C15 C -0.1396(3) 0.6146(4) -0.4231(3) 0.0453(9) Uani 1 1 d . . .
H15 H -0.1950 0.5525 -0.5039 0.054 Uiso 1 1 calc R . .
C16 C -0.1588(3) 0.7323(3) -0.3568(3) 0.0408(8) Uani 1 1 d . . .
H16 H -0.2273 0.7510 -0.3924 0.049 Uiso 1 1 calc R . .
C17 C -0.0779(3) 0.8229(3) -0.2384(3) 0.0346(7) Uani 1 1 d . . .
H17 H -0.0911 0.9036 -0.1936 0.041 Uiso 1 1 calc R . .
C18 C 0.8659(3) 0.7956(3) 1.0530(3) 0.0385(8) Uani 1 1 d . . .
H18A H 0.8583 0.8313 0.9972 0.046 Uiso 1 1 calc R . .
H18B H 0.9504 0.7983 1.0839 0.046 Uiso 1 1 calc R . .
C19 C 0.8312(4) 0.8790(4) 1.1658(4) 0.0584(11) Uani 1 1 d . . .
H19A H 0.7465 0.8735 1.1371 0.088 Uiso 1 1 calc R . .
H19B H 0.8777 0.9668 1.2062 0.088 Uiso 1 1 calc R . .
H19C H 0.8470 0.8504 1.2267 0.088 Uiso 1 1 calc R . .
C20 C 0.8006(3) 0.5991(3) 1.0571(3) 0.0387(8) Uani 1 1 d . . .
H20A H 0.7577 0.6376 1.1167 0.046 Uiso 1 1 calc R . .
H20B H 0.7588 0.5080 1.0015 0.046 Uiso 1 1 calc R . .
C21 C 0.9236(3) 0.6121(4) 1.1318(4) 0.0434(8) Uani 1 1 d . . .
H21A H 0.9684 0.5774 1.0745 0.065 Uiso 1 1 calc R . .
H21B H 0.9194 0.5656 1.1760 0.065 Uiso 1 1 calc R . .
H21C H 0.9635 0.7016 1.1937 0.065 Uiso 1 1 calc R . .
C22 C 0.8451(3) 0.5931(3) 0.8713(3) 0.0360(7) Uani 1 1 d . . .
H22A H 0.8443 0.6392 0.8252 0.043 Uiso 1 1 calc R . .
H22B H 0.9291 0.6003 0.9115 0.043 Uiso 1 1 calc R . .
C23 C 0.7832(4) 0.4558(4) 0.7765(4) 0.0554(11) Uani 1 1 d . . .
H23A H 0.7821 0.4088 0.8205 0.083 Uiso 1 1 calc R . .
H23B H 0.8255 0.4216 0.7164 0.083 Uiso 1 1 calc R . .
H23C H 0.7016 0.4475 0.7307 0.083 Uiso 1 1 calc R . .
C24 C 0.6630(3) 0.6482(5) 0.9224(5) 0.0589(11) Uani 1 1 d . . .
H24A H 0.6196 0.5574 0.8678 0.071 Uiso 1 1 calc R A 1
H24B H 0.6322 0.6852 0.9935 0.071 Uiso 1 1 calc R A 1
C25 C 0.6362(10) 0.7108(17) 0.8477(19) 0.067(3) Uani 0.71(4) 1 d P B 1
H25A H 0.6496 0.8015 0.9052 0.100 Uiso 0.71(4) 1 calc PR B 1
H25B H 0.5532 0.6739 0.7917 0.100 Uiso 0.71(4) 1 calc PR B 1
H25C H 0.6882 0.6983 0.7968 0.100 Uiso 0.71(4) 1 calc PR B 1
C25' C 0.631(3) 0.672(4) 0.800(3) 0.067(3) Uani 0.29(4) 1 d P B 2
H25D H 0.5455 0.6632 0.7693 0.100 Uiso 0.29(4) 1 calc PR B 2
H25E H 0.6525 0.6089 0.7311 0.100 Uiso 0.29(4) 1 calc PR B 2
H25F H 0.6753 0.7568 0.8267 0.100 Uiso 0.29(4) 1 calc PR B 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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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
O1 W1 S4 104.75(9) . . ?
O1 W1 S3 106.72(8) . . ?
S4 W1 S3 104.80(3) . . ?
O1 W1 S1 106.71(8) . . ?
S4 W1 S1 79.50(3) . . ?
S3 W1 S1 143.83(3) . . ?
O1 W1 S2 100.95(8) . . ?
S4 W1 S2 150.63(3) . . ?
S3 W1 S2 80.79(3) . . ?
S1 W1 S2 79.71(3) . . ?
O1 W1 Cu1 110.50(8) . . ?
S4 W1 Cu1 52.59(2) . . ?
S3 W1 Cu1 52.67(2) . . ?
S1 W1 Cu1 124.71(2) . . ?
S2 W1 Cu1 129.07(2) . . ?
C1 Cu1 S4 122.37(9) . . ?
C1 Cu1 S3 125.28(9) . . ?
S4 Cu1 S3 111.89(3) . . ?
C1 Cu1 W1 178.47(9) . . ?
S4 Cu1 W1 56.21(2) . . ?
S3 Cu1 W1 56.21(2) . . ?
C12 S1 W1 107.92(11) . . ?
C13 S2 W1 106.97(11) . . ?
Cu1 S3 W1 71.12(3) . . ?
Cu1 S4 W1 71.21(3) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C6 126.2(3) . . ?
C2 N1 C6 122.3(3) . . ?
C1 N2 C3 111.3(3) . . ?
C1 N2 C9 126.3(3) . . ?
C3 N2 C9 122.1(2) . . ?
C24 N3 C18 111.1(3) . . ?
C24 N3 C20 106.2(3) . . ?
C18 N3 C20 110.9(3) . . ?
C24 N3 C22 112.0(3) . . ?
C18 N3 C22 105.6(2) . . ?
C20 N3 C22 111.1(3) . . ?
N2 C1 N1 104.1(3) . . ?
N2 C1 Cu1 128.2(2) . . ?
N1 C1 Cu1 127.7(2) . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 C5 129.7(3) . . ?
N1 C2 C5 123.8(3) . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 C4 130.3(3) . . ?
N2 C3 C4 122.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C8 113.2(3) . . ?
N1 C6 C7 110.1(3) . . ?
C8 C6 C7 111.4(3) . . ?
N1 C6 H6 107.3 . . ?
C8 C6 H6 107.3 . . ?
C7 C6 H6 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C11 114.0(3) . . ?
N2 C9 C10 109.7(3) . . ?
C11 C9 C10 111.6(3) . . ?
N2 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 119.7(3) . . ?
C17 C12 S1 121.0(2) . . ?
C13 C12 S1 119.2(2) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 S2 121.6(3) . . ?
C12 C13 S2 119.4(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
N3 C18 C19 114.7(3) . . ?
N3 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
N3 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 115.6(3) . . ?
C21 C20 H20A 108.4 . . ?
N3 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
N3 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N3 115.9(3) . . ?
C23 C22 H22A 108.3 . . ?
N3 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
N3 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N3 115.2(5) . . ?
C25 C24 C25' 19.0(12) . . ?
N3 C24 C25' 113.5(12) . . ?
C25 C24 H24A 108.5 . . ?
N3 C24 H24A 108.5 . . ?
C25' C24 H24A 92.3 . . ?
C25 C24 H24B 108.5 . . ?
N3 C24 H24B 108.5 . . ?
C25' C24 H24B 124.3 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25' H25D 109.5 . . ?
C24 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 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
W1 O1 1.709(2) . ?
W1 S4 2.2983(8) . ?
W1 S3 2.2996(8) . ?
W1 S1 2.4307(8) . ?
W1 S2 2.4508(8) . ?
W1 Cu1 2.6180(4) . ?
Cu1 C1 1.926(3) . ?
Cu1 S4 2.1965(9) . ?
Cu1 S3 2.2003(9) . ?
S1 C12 1.758(3) . ?
S2 C13 1.753(3) . ?
N1 C1 1.362(4) . ?
N1 C2 1.395(4) . ?
N1 C6 1.485(4) . ?
N2 C1 1.357(4) . ?
N2 C3 1.395(4) . ?
N2 C9 1.485(4) . ?
N3 C24 1.513(4) . ?
N3 C18 1.514(4) . ?
N3 C20 1.521(4) . ?
N3 C22 1.527(4) . ?
C2 C3 1.345(5) . ?
C2 C5 1.494(5) . ?
C3 C4 1.496(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.514(5) . ?
C6 C7 1.521(5) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.515(5) . ?
C9 C10 1.524(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.393(4) . ?
C12 C13 1.407(4) . ?
C13 C14 1.394(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.518(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.499(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.504(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.486(14) . ?
C24 C25' 1.68(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
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
O1 W1 Cu1 C1 -71(4) . . . . ?
S4 W1 Cu1 C1 22(3) . . . . ?
S3 W1 Cu1 C1 -167(4) . . . . ?
S1 W1 Cu1 C1 58(4) . . . . ?
S2 W1 Cu1 C1 164(3) . . . . ?
O1 W1 Cu1 S4 -93.22(9) . . . . ?
S3 W1 Cu1 S4 170.97(4) . . . . ?
S1 W1 Cu1 S4 36.00(4) . . . . ?
S2 W1 Cu1 S4 142.40(4) . . . . ?
O1 W1 Cu1 S3 95.81(9) . . . . ?
S4 W1 Cu1 S3 -170.97(4) . . . . ?
S1 W1 Cu1 S3 -134.97(4) . . . . ?
S2 W1 Cu1 S3 -28.57(4) . . . . ?
O1 W1 S1 C12 -77.89(14) . . . . ?
S4 W1 S1 C12 179.71(11) . . . . ?
S3 W1 S1 C12 78.96(12) . . . . ?
S2 W1 S1 C12 20.56(11) . . . . ?
Cu1 W1 S1 C12 151.36(10) . . . . ?
O1 W1 S2 C13 83.22(13) . . . . ?
S4 W1 S2 C13 -67.53(12) . . . . ?
S3 W1 S2 C13 -171.38(11) . . . . ?
S1 W1 S2 C13 -22.00(10) . . . . ?
Cu1 W1 S2 C13 -148.72(10) . . . . ?
C1 Cu1 S3 W1 179.58(11) . . . . ?
S4 Cu1 S3 W1 -8.08(4) . . . . ?
O1 W1 S3 Cu1 -103.34(9) . . . . ?
S4 W1 S3 Cu1 7.41(3) . . . . ?
S1 W1 S3 Cu1 99.80(5) . . . . ?
S2 W1 S3 Cu1 157.90(3) . . . . ?
C1 Cu1 S4 W1 -179.32(11) . . . . ?
S3 Cu1 S4 W1 8.08(4) . . . . ?
O1 W1 S4 Cu1 104.75(8) . . . . ?
S3 W1 S4 Cu1 -7.41(3) . . . . ?
S1 W1 S4 Cu1 -150.56(3) . . . . ?
S2 W1 S4 Cu1 -104.99(5) . . . . ?
C3 N2 C1 N1 -0.2(3) . . . . ?
C9 N2 C1 N1 -174.1(3) . . . . ?
C3 N2 C1 Cu1 178.7(2) . . . . ?
C9 N2 C1 Cu1 4.8(4) . . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
C6 N1 C1 N2 -174.9(3) . . . . ?
C2 N1 C1 Cu1 -179.1(2) . . . . ?
C6 N1 C1 Cu1 6.1(5) . . . . ?
S4 Cu1 C1 N2 -64.5(3) . . . . ?
S3 Cu1 C1 N2 107.1(3) . . . . ?
W1 Cu1 C1 N2 -86(4) . . . . ?
S4 Cu1 C1 N1 114.1(3) . . . . ?
S3 Cu1 C1 N1 -74.3(3) . . . . ?
W1 Cu1 C1 N1 92(4) . . . . ?
C1 N1 C2 C3 0.5(4) . . . . ?
C6 N1 C2 C3 175.5(3) . . . . ?
C1 N1 C2 C5 -179.9(3) . . . . ?
C6 N1 C2 C5 -4.9(5) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C5 C2 C3 N2 179.9(3) . . . . ?
N1 C2 C3 C4 -179.1(3) . . . . ?
C5 C2 C3 C4 1.4(6) . . . . ?
C1 N2 C3 C2 0.5(4) . . . . ?
C9 N2 C3 C2 174.7(3) . . . . ?
C1 N2 C3 C4 179.1(3) . . . . ?
C9 N2 C3 C4 -6.7(5) . . . . ?
C1 N1 C6 C8 -43.3(4) . . . . ?
C2 N1 C6 C8 142.5(3) . . . . ?
C1 N1 C6 C7 82.1(4) . . . . ?
C2 N1 C6 C7 -92.1(4) . . . . ?
C1 N2 C9 C11 -37.7(4) . . . . ?
C3 N2 C9 C11 149.0(3) . . . . ?
C1 N2 C9 C10 88.3(4) . . . . ?
C3 N2 C9 C10 -85.0(4) . . . . ?
W1 S1 C12 C17 162.1(2) . . . . ?
W1 S1 C12 C13 -16.0(3) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
S1 C12 C13 C14 177.3(2) . . . . ?
C17 C12 C13 S2 178.1(2) . . . . ?
S1 C12 C13 S2 -3.8(3) . . . . ?
W1 S2 C13 C14 -159.9(2) . . . . ?
W1 S2 C13 C12 21.3(3) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
S2 C13 C14 C15 -178.7(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C13 C12 C17 C16 0.9(5) . . . . ?
S1 C12 C17 C16 -177.2(3) . . . . ?
C24 N3 C18 C19 60.0(4) . . . . ?
C20 N3 C18 C19 -57.9(4) . . . . ?
C22 N3 C18 C19 -178.4(3) . . . . ?
C24 N3 C20 C21 -173.3(3) . . . . ?
C18 N3 C20 C21 -52.5(4) . . . . ?
C22 N3 C20 C21 64.7(4) . . . . ?
C24 N3 C22 C23 -55.9(4) . . . . ?
C18 N3 C22 C23 -177.0(3) . . . . ?
C20 N3 C22 C23 62.6(4) . . . . ?
C18 N3 C24 C25 54.4(10) . . . . ?
C20 N3 C24 C25 175.1(10) . . . . ?
C22 N3 C24 C25 -63.4(10) . . . . ?
C18 N3 C24 C25' 75.1(17) . . . . ?
C20 N3 C24 C25' -164.1(17) . . . . ?
C22 N3 C24 C25' -42.7(17) . . . . ?
