#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314691.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_4314691
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         'C24 H19 Cu O S5 Si W, 2(C8 H20 N), C2 H3 N'
_chemical_formula_sum            'C42 H62 Cu N3 O S5 Si W'
_chemical_formula_weight         1060.73
_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                97.540(8)
_cell_angle_beta                 105.259(8)
_cell_angle_gamma                101.085(8)
_cell_formula_units_Z            2
_cell_length_a                   9.223(3)
_cell_length_b                   15.324(6)
_cell_length_c                   17.019(6)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.26
_cell_measurement_theta_min      2.24
_cell_volume                     2234.9(14)
_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_publication_material  '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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.1559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31293
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     607
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0603
_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)+(0.0347P)²+3.4831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3997
_reflns_number_total             8763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902066m_si_001_03.cif
_cod_data_source_block           '[Et4N]2[W(bdt)(O)(S)2Cu(SSiPh3)].CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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_database_code               4314691
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 1.50867(6) 0.59884(3) 0.72968(3) 0.0645(2) Uani 1 1 d D . .
Cu1 Cu 1.50707(16) 0.76442(7) 0.78337(8) 0.0617(4) Uani 1 1 d . A .
S1 S 1.3559(3) 0.45571(15) 0.74238(18) 0.0607(8) Uani 1 1 d . A .
S2 S 1.4157(4) 0.52317(15) 0.5873(2) 0.0794(10) Uani 1 1 d . A .
S3 S 1.5342(4) 0.71893(16) 0.6639(2) 0.0907(12) Uani 1 1 d . A .
S4 S 1.4402(5) 0.65002(16) 0.84134(18) 0.0907(12) Uani 1 1 d . A .
S5 S 1.5288(4) 0.90059(15) 0.84731(17) 0.0736(10) Uani 1 1 d . . .
Si1 Si 1.5433(4) 0.99829(16) 0.77385(18) 0.0595(9) Uani 1 1 d . A .
O1 O 1.688(2) 0.586(2) 0.7899(19) 0.066(6) Uani 0.43(3) 1 d PD A 1
O1' O 1.6965(15) 0.5829(15) 0.746(2) 0.066(6) Uani 0.57(3) 1 d PD A 2
C1 C 1.3970(7) 0.9658(4) 0.6683(3) 0.040(2) Uani 1 1 d G . .
C2 C 1.2634(8) 0.8977(4) 0.6520(4) 0.061(3) Uani 1 1 d G A .
H2A H 1.2494 0.8630 0.6929 0.073 Uiso 1 1 calc R . .
C3 C 1.1501(6) 0.8806(4) 0.5758(4) 0.069(3) Uani 1 1 d G A .
H3A H 1.0588 0.8341 0.5647 0.083 Uiso 1 1 calc R . .
C4 C 1.1705(6) 0.9314(4) 0.5160(3) 0.050(3) Uani 1 1 d G A .
H4A H 1.0931 0.9197 0.4640 0.060 Uiso 1 1 calc R . .
C5 C 1.3041(7) 0.9994(4) 0.5323(3) 0.046(3) Uani 1 1 d G A .
H5A H 1.3180 1.0342 0.4914 0.055 Uiso 1 1 calc R . .
C6 C 1.4173(6) 1.0166(3) 0.6085(4) 0.047(3) Uani 1 1 d G A .
H6A H 1.5087 1.0631 0.6196 0.056 Uiso 1 1 calc R . .
C7 C 1.7350(7) 1.0316(5) 0.7516(5) 0.070(4) Uani 1 1 d G . .
C8 C 1.8339(10) 1.1165(4) 0.7865(5) 0.098(5) Uani 1 1 d G A .
H8A H 1.8054 1.1590 0.8219 0.117 Uiso 1 1 calc R . .
C9 C 1.9745(9) 1.1391(4) 0.7697(6) 0.122(7) Uani 1 1 d G A .
H9A H 2.0421 1.1971 0.7936 0.147 Uiso 1 1 calc R . .
C10 C 2.0162(7) 1.0769(6) 0.7180(6) 0.105(6) Uani 1 1 d G A .
H10A H 2.1123 1.0923 0.7065 0.126 Uiso 1 1 calc R . .
C11 C 1.9173(9) 0.9920(5) 0.6831(4) 0.080(4) Uani 1 1 d G A .
H11A H 1.9459 0.9495 0.6477 0.096 Uiso 1 1 calc R . .
C12 C 1.7767(8) 0.9694(4) 0.6999(4) 0.063(3) Uani 1 1 d G A .
H12A H 1.7091 0.9114 0.6760 0.075 Uiso 1 1 calc R . .
C13 C 1.5024(9) 1.1002(3) 0.8314(4) 0.070(4) Uani 1 1 d G . .
C14 C 1.4817(10) 1.0992(4) 0.9093(4) 0.093(5) Uani 1 1 d G A .
H14A H 1.4876 1.0471 0.9335 0.112 Uiso 1 1 calc R . .
C15 C 1.4522(11) 1.1745(5) 0.9518(4) 0.105(5) Uani 1 1 d G A .
H15A H 1.4380 1.1738 1.0050 0.126 Uiso 1 1 calc R . .
C16 C 1.4435(10) 1.2508(4) 0.9163(4) 0.101(5) Uani 1 1 d G A .
H16A H 1.4234 1.3022 0.9454 0.121 Uiso 1 1 calc R . .
C17 C 1.4642(10) 1.2518(3) 0.8384(4) 0.085(4) Uani 1 1 d G A .
H17A H 1.4583 1.3039 0.8142 0.102 Uiso 1 1 calc R . .
C18 C 1.4937(9) 1.1765(4) 0.7960(3) 0.080(4) Uani 1 1 d G A .
H18A H 1.5079 1.1772 0.7427 0.096 Uiso 1 1 calc R . .
C19 C 1.2656(7) 0.2867(4) 0.6488(4) 0.048(3) Uani 1 1 d G . .
H19A H 1.2503 0.2659 0.6968 0.057 Uiso 1 1 calc R . .
C20 C 1.2317(6) 0.2255(3) 0.5749(4) 0.051(3) Uani 1 1 d G . .
H20A H 1.1934 0.1627 0.5724 0.062 Uiso 1 1 calc R . .
C21 C 1.2540(7) 0.2560(4) 0.5046(4) 0.059(3) Uani 1 1 d G . .
H21A H 1.2309 0.2141 0.4541 0.071 Uiso 1 1 calc R . .
C22 C 1.3101(7) 0.3478(4) 0.5082(3) 0.064(3) Uani 1 1 d G A .
H22A H 1.3253 0.3687 0.4602 0.077 Uiso 1 1 calc R . .
C23 C 1.3439(7) 0.4091(3) 0.5821(4) 0.045(3) Uani 1 1 d G . .
C24 C 1.3216(7) 0.3786(3) 0.6524(3) 0.045(3) Uani 1 1 d G A .
N1N N -0.0395(12) 0.1932(5) 0.1063(5) 0.0784(19) Uani 0.546(6) 1 d PDU B 1
C1N C -0.133(2) 0.2632(11) 0.0937(12) 0.080(3) Uani 0.546(6) 1 d PDU B 1
H1NA H -0.1998 0.2576 0.1308 0.096 Uiso 0.546(6) 1 calc PR B 1
H1NB H -0.2033 0.2453 0.0361 0.096 Uiso 0.546(6) 1 calc PR B 1
C2N C -0.058(3) 0.3625(12) 0.1065(12) 0.082(5) Uani 0.546(6) 1 d PU B 1
H2NA H -0.1377 0.3974 0.0993 0.124 Uiso 0.546(6) 1 calc PR B 1
H2NB H -0.0015 0.3721 0.0657 0.124 Uiso 0.546(6) 1 calc PR B 1
H2NC H 0.0142 0.3827 0.1626 0.124 Uiso 0.546(6) 1 calc PR B 1
C3N C 0.063(3) 0.2180(12) 0.1958(12) 0.076(3) Uani 0.546(6) 1 d PU B 1
H3NA H 0.1360 0.1782 0.2037 0.091 Uiso 0.546(6) 1 calc PR B 1
H3NB H 0.1242 0.2811 0.2063 0.091 Uiso 0.546(6) 1 calc PR B 1
C4N C -0.025(4) 0.210(2) 0.259(2) 0.077(4) Uani 0.546(6) 1 d PU B 1
H4NA H 0.0477 0.2200 0.3144 0.115 Uiso 0.546(6) 1 calc PR B 1
H4NB H -0.0938 0.1491 0.2460 0.115 Uiso 0.546(6) 1 calc PR B 1
H4NC H -0.0875 0.2552 0.2568 0.115 Uiso 0.546(6) 1 calc PR B 1
C5N C -0.142(3) 0.1035(10) 0.0800(12) 0.081(3) Uani 0.546(6) 1 d PDU B 1
H5NA H -0.1929 0.0930 0.0196 0.098 Uiso 0.546(6) 1 calc PR B 1
H5NB H -0.2230 0.1003 0.1083 0.098 Uiso 0.546(6) 1 calc PR B 1
C6N C -0.054(3) 0.0260(10) 0.0995(13) 0.082(4) Uani 0.546(6) 1 d PDU B 1
H6NA H -0.1264 -0.0332 0.0753 0.123 Uiso 0.546(6) 1 calc PR B 1
H6NB H -0.0146 0.0314 0.1597 0.123 Uiso 0.546(6) 1 calc PR B 1
H6NC H 0.0318 0.0318 0.0755 0.123 Uiso 0.546(6) 1 calc PR B 1
C7N C 0.086(3) 0.2092(15) 0.0579(14) 0.083(3) Uani 0.546(6) 1 d PU B 1
H7NA H 0.1530 0.2713 0.0783 0.100 Uiso 0.546(6) 1 calc PR B 1
H7NB H 0.1528 0.1657 0.0676 0.100 Uiso 0.546(6) 1 calc PR B 1
C8N C 0.003(3) 0.1960(13) -0.0349(12) 0.088(4) Uani 0.546(6) 1 d PU B 1
H8NA H 0.0785 0.1950 -0.0662 0.133 Uiso 0.546(6) 1 calc PR B 1
H8NB H -0.0467 0.2461 -0.0453 0.133 Uiso 0.546(6) 1 calc PR B 1
H8NC H -0.0751 0.1386 -0.0527 0.133 Uiso 0.546(6) 1 calc PR B 1
N1M N -0.0395(12) 0.1932(5) 0.1063(5) 0.0784(19) Uani 0.454(6) 1 d PDU B 2
C1M C -0.170(3) 0.1828(14) 0.0269(14) 0.078(3) Uani 0.454(6) 1 d PU B 2
H1MA H -0.2681 0.1494 0.0330 0.094 Uiso 0.454(6) 1 calc PR B 2
H1MB H -0.1478 0.1476 -0.0198 0.094 Uiso 0.454(6) 1 calc PR B 2
C2M C -0.186(3) 0.2772(13) 0.0082(14) 0.077(4) Uani 0.454(6) 1 d PU B 2
H2MA H -0.2908 0.2725 -0.0272 0.116 Uiso 0.454(6) 1 calc PR B 2
H2MB H -0.1107 0.2994 -0.0203 0.116 Uiso 0.454(6) 1 calc PR B 2
H2MC H -0.1662 0.3195 0.0604 0.116 Uiso 0.454(6) 1 calc PR B 2
C3M C -0.097(3) 0.2169(14) 0.1773(14) 0.078(3) Uani 0.454(6) 1 d PDU B 2
H3MA H -0.1929 0.1708 0.1713 0.094 Uiso 0.454(6) 1 calc PR B 2
H3MB H -0.1256 0.2758 0.1748 0.094 Uiso 0.454(6) 1 calc PR B 2
C4M C 0.013(5) 0.223(3) 0.261(3) 0.078(4) Uani 0.454(6) 1 d PU B 2
H4MA H 0.0188 0.2799 0.2974 0.117 Uiso 0.454(6) 1 calc PR B 2
H4MB H 0.1163 0.2226 0.2557 0.117 Uiso 0.454(6) 1 calc PR B 2
H4MC H -0.0224 0.1717 0.2854 0.117 Uiso 0.454(6) 1 calc PR B 2
C5M C -0.023(3) 0.0949(11) 0.1061(16) 0.081(3) Uani 0.454(6) 1 d PDU B 2
H5MA H 0.0094 0.0748 0.0572 0.097 Uiso 0.454(6) 1 calc PR B 2
H5MB H 0.0608 0.0947 0.1561 0.097 Uiso 0.454(6) 1 calc PR B 2
C6M C -0.168(3) 0.0253(11) 0.1044(16) 0.081(4) Uani 0.454(6) 1 d PDU B 2
H6MA H -0.2372 0.0069 0.0475 0.122 Uiso 0.454(6) 1 calc PR B 2
H6MB H -0.2205 0.0521 0.1407 0.122 Uiso 0.454(6) 1 calc PR B 2
H6MC H -0.1373 -0.0279 0.1238 0.122 Uiso 0.454(6) 1 calc PR B 2
C7M C 0.103(3) 0.2459(14) 0.1058(16) 0.082(3) Uani 0.454(6) 1 d PDU B 2
H7MA H 0.1815 0.2432 0.1571 0.098 Uiso 0.454(6) 1 calc PR B 2
H7MB H 0.0937 0.3096 0.1096 0.098 Uiso 0.454(6) 1 calc PR B 2
C8M C 0.165(4) 0.2239(17) 0.0341(16) 0.086(4) Uani 0.454(6) 1 d PU B 2
H8MA H 0.2708 0.2608 0.0466 0.129 Uiso 0.454(6) 1 calc PR B 2
H8MB H 0.0994 0.2371 -0.0161 0.129 Uiso 0.454(6) 1 calc PR B 2
H8MC H 0.1663 0.1596 0.0253 0.129 Uiso 0.454(6) 1 calc PR B 2
N11N N 1.8243(18) 1.3770(9) 0.5994(12) 0.062(3) Uani 0.568(9) 1 d PDU C 1
C11N C 1.824(3) 1.4750(11) 0.6066(15) 0.069(4) Uani 0.568(9) 1 d PDU C 1
H11B H 1.7507 1.4877 0.6371 0.083 Uiso 0.568(9) 1 calc PR C 1
H11C H 1.7863 1.4875 0.5502 0.083 Uiso 0.568(9) 1 calc PR C 1
C12N C 1.983(2) 1.5404(12) 0.6509(15) 0.076(4) Uani 0.568(9) 1 d PU C 1
H12B H 1.9715 1.6029 0.6557 0.114 Uiso 0.568(9) 1 calc PR C 1
H12C H 2.0548 1.5321 0.6187 0.114 Uiso 0.568(9) 1 calc PR C 1
H12D H 2.0234 1.5276 0.7064 0.114 Uiso 0.568(9) 1 calc PR C 1
C13N C 1.921(3) 1.3520(16) 0.5440(18) 0.062(4) Uani 0.568(9) 1 d PDU C 1
H13A H 2.0275 1.3900 0.5695 0.075 Uiso 0.568(9) 1 calc PR C 1
H13B H 1.9269 1.2884 0.5458 0.075 Uiso 0.568(9) 1 calc PR C 1
C14N C 1.875(2) 1.3596(12) 0.4593(14) 0.065(4) Uani 0.568(9) 1 d PU C 1
H14B H 1.9475 1.3398 0.4319 0.097 Uiso 0.568(9) 1 calc PR C 1
H14C H 1.8753 1.4229 0.4554 0.097 Uiso 0.568(9) 1 calc PR C 1
H14D H 1.7708 1.3215 0.4319 0.097 Uiso 0.568(9) 1 calc PR C 1
C15N C 1.660(2) 1.3219(16) 0.5590(15) 0.067(4) Uani 0.568(9) 1 d PDU C 1
H15B H 1.5961 1.3396 0.5938 0.081 Uiso 0.568(9) 1 calc PR C 1
H15C H 1.6215 1.3391 0.5046 0.081 Uiso 0.568(9) 1 calc PR C 1
C16N C 1.635(3) 1.2208(17) 0.5451(15) 0.071(5) Uani 0.568(9) 1 d PU C 1
H16B H 1.5244 1.1930 0.5312 0.106 Uiso 0.568(9) 1 calc PR C 1
H16C H 1.6907 1.2030 0.5957 0.106 Uiso 0.568(9) 1 calc PR C 1
H16D H 1.6741 1.2002 0.4994 0.106 Uiso 0.568(9) 1 calc PR C 1
C17N C 1.887(2) 1.3574(13) 0.6826(15) 0.068(3) Uani 0.568(9) 1 d PDU C 1
H17B H 1.9937 1.3952 0.7078 0.082 Uiso 0.568(9) 1 calc PR C 1
H17C H 1.8929 1.2931 0.6767 0.082 Uiso 0.568(9) 1 calc PR C 1
C18N C 1.790(3) 1.3752(14) 0.7423(15) 0.075(4) Uani 0.568(9) 1 d PU C 1
H18B H 1.8573 1.3921 0.7996 0.112 Uiso 0.568(9) 1 calc PR C 1
H18C H 1.7101 1.3201 0.7364 0.112 Uiso 0.568(9) 1 calc PR C 1
H18D H 1.7400 1.4245 0.7284 0.112 Uiso 0.568(9) 1 calc PR C 1
N11M N 1.823(3) 1.3784(13) 0.6492(16) 0.065(3) Uani 0.432(9) 1 d PDU C 2
C11M C 1.823(4) 1.4766(14) 0.6533(19) 0.071(4) Uani 0.432(9) 1 d PDU C 2
H11D H 1.7336 1.4889 0.6710 0.085 Uiso 0.432(9) 1 calc PR C 2
H11E H 1.8118 1.4915 0.5974 0.085 Uiso 0.432(9) 1 calc PR C 2
C12M C 1.977(3) 1.5381(16) 0.7161(19) 0.077(5) Uani 0.432(9) 1 d PU C 2
H12E H 1.9817 1.6017 0.7119 0.116 Uiso 0.432(9) 1 calc PR C 2
H12F H 2.0659 1.5204 0.7028 0.116 Uiso 0.432(9) 1 calc PR C 2
H12G H 1.9801 1.5304 0.7727 0.116 Uiso 0.432(9) 1 calc PR C 2
C13M C 1.943(3) 1.3512(14) 0.6121(19) 0.062(3) Uani 0.432(9) 1 d PDU C 2
H13C H 2.0473 1.3824 0.6497 0.075 Uiso 0.432(9) 1 calc PR C 2
H13D H 1.9332 1.2852 0.6084 0.075 Uiso 0.432(9) 1 calc PR C 2
C14M C 1.930(4) 1.373(2) 0.529(2) 0.062(4) Uani 0.432(9) 1 d PU C 2
H14E H 2.0145 1.3563 0.5098 0.092 Uiso 0.432(9) 1 calc PR C 2
H14F H 1.9375 1.4377 0.5319 0.092 Uiso 0.432(9) 1 calc PR C 2
H14G H 1.8307 1.3384 0.4904 0.092 Uiso 0.432(9) 1 calc PR C 2
C15M C 1.663(3) 1.329(2) 0.5953(19) 0.068(4) Uani 0.432(9) 1 d PDU C 2
H15D H 1.6441 1.3464 0.5399 0.082 Uiso 0.432(9) 1 calc PR C 2
H15E H 1.5850 1.3468 0.6206 0.082 Uiso 0.432(9) 1 calc PR C 2
C16M C 1.648(4) 1.225(2) 0.586(2) 0.072(5) Uani 0.432(9) 1 d PU C 2
H16E H 1.5387 1.1935 0.5669 0.109 Uiso 0.432(9) 1 calc PR C 2
H16F H 1.6971 1.2113 0.6401 0.109 Uiso 0.432(9) 1 calc PR C 2
H16G H 1.6998 1.2054 0.5459 0.109 Uiso 0.432(9) 1 calc PR C 2
C17M C 1.857(3) 1.3588(18) 0.7344(19) 0.069(4) Uani 0.432(9) 1 d PDU C 2
H17D H 1.9640 1.3924 0.7652 0.083 Uiso 0.432(9) 1 calc PR C 2
H17E H 1.8545 1.2935 0.7299 0.083 Uiso 0.432(9) 1 calc PR C 2
C18M C 1.753(3) 1.3802(16) 0.7878(19) 0.074(4) Uani 0.432(9) 1 d PU C 2
H18E H 1.7457 1.3354 0.8236 0.110 Uiso 0.432(9) 1 calc PR C 2
H18F H 1.6501 1.3782 0.7519 0.110 Uiso 0.432(9) 1 calc PR C 2
H18G H 1.7984 1.4409 0.8223 0.110 Uiso 0.432(9) 1 calc PR C 2
N1S N 0.096(5) 0.421(3) -0.068(3) 0.146(9) Uani 0.40(3) 1 d PDU D 1
C1S C 0.227(10) 0.447(4) -0.019(5) 0.143(9) Uani 0.40(3) 1 d PDU D 1
C2S C 0.361(5) 0.510(3) 0.018(3) 0.141(9) Uani 0.40(3) 1 d PDU D 1
H2SA H 0.3396 0.5699 0.0258 0.211 Uiso 0.40(3) 1 calc PR D 1
H2SB H 0.4301 0.5080 -0.0166 0.211 Uiso 0.40(3) 1 calc PR D 1
H2SC H 0.4101 0.4964 0.0723 0.211 Uiso 0.40(3) 1 calc PR D 1
N1S' N 0.145(4) 0.3894(15) -0.0734(17) 0.141(9) Uani 0.60(3) 1 d PDU D 2
C1S' C 0.195(6) 0.457(3) -0.017(4) 0.143(9) Uani 0.60(3) 1 d PDU D 2
C2S' C 0.289(5) 0.5089(17) 0.0544(18) 0.145(9) Uani 0.60(3) 1 d PDU D 2
H2SD H 0.3524 0.4729 0.0852 0.217 Uiso 0.60(3) 1 calc PR D 2
H2SE H 0.2272 0.5317 0.0875 0.217 Uiso 0.60(3) 1 calc PR D 2
H2SF H 0.3566 0.5601 0.0427 0.217 Uiso 0.60(3) 1 calc PR D 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'
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'
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 O1 25.3(9) . . ?
O1' W1 S4 117.9(11) . . ?
O1 W1 S4 93.4(11) . . ?
O1' W1 S3 98.1(9) . . ?
O1 W1 S3 112.8(11) . . ?
S4 W1 S3 104.58(10) . . ?
O1' W1 S2 95.4(10) . . ?
O1 W1 S2 117.5(11) . . ?
S4 W1 S2 145.15(12) . . ?
S3 W1 S2 78.99(11) . . ?
O1' W1 S1 104.8(8) . . ?
O1 W1 S1 95.8(11) . . ?
S4 W1 S1 81.70(10) . . ?
S3 W1 S1 149.97(12) . . ?
S2 W1 S1 79.75(9) . . ?
O1' W1 Cu1 112.3(8) . . ?
O1 W1 Cu1 104.2(10) . . ?
S4 W1 Cu1 53.25(7) . . ?
S3 W1 Cu1 52.10(8) . . ?
S2 W1 Cu1 125.39(8) . . ?
S1 W1 Cu1 131.01(8) . . ?
S3 Cu1 S5 129.89(11) . . ?
S3 Cu1 S4 111.24(11) . . ?
S5 Cu1 S4 118.84(13) . . ?
S3 Cu1 W1 56.67(8) . . ?
S5 Cu1 W1 170.78(10) . . ?
S4 Cu1 W1 55.45(9) . . ?
C24 S1 W1 108.0(2) . . ?
C23 S2 W1 109.2(3) . . ?
Cu1 S3 W1 71.24(10) . . ?
Cu1 S4 W1 71.30(10) . . ?
Si1 S5 Cu1 114.01(16) . . ?
C1 Si1 C13 107.4(3) . . ?
C1 Si1 C7 104.0(3) . . ?
C13 Si1 C7 109.9(4) . . ?
C1 Si1 S5 114.4(2) . . ?
C13 Si1 S5 105.3(3) . . ?
C7 Si1 S5 115.7(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Si1 121.1(4) . . ?
C6 C1 Si1 118.6(4) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 Si1 121.1(5) . . ?
C12 C7 Si1 118.9(5) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 Si1 120.1(4) . . ?
C18 C13 Si1 119.9(4) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C24 C19 H19A 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 S2 119.8(4) . . ?
C22 C23 S2 120.2(4) . . ?
C23 C24 C19 120.0 . . ?
C23 C24 S1 119.5(4) . . ?
C19 C24 S1 120.4(4) . . ?
C5N N1N C1N 109.6(13) . . ?
C5N N1N C3N 116.7(12) . . ?
C1N N1N C3N 107.0(12) . . ?
C5N N1N C7N 113.3(14) . . ?
C1N N1N C7N 108.6(13) . . ?
C3N N1N C7N 101.1(14) . . ?
N1N C1N C2N 121.8(17) . . ?
N1N C1N H1NA 106.9 . . ?
C2N C1N H1NA 106.9 . . ?
N1N C1N H1NB 106.9 . . ?
C2N C1N H1NB 106.9 . . ?
H1NA C1N H1NB 106.7 . . ?
C4N C3N N1N 114(2) . . ?
C4N C3N H3NA 108.8 . . ?
N1N C3N H3NA 108.8 . . ?
C4N C3N H3NB 108.8 . . ?
N1N C3N H3NB 108.8 . . ?
H3NA C3N H3NB 107.7 . . ?
N1N C5N C6N 113.0(16) . . ?
N1N C5N H5NA 109.0 . . ?
C6N C5N H5NA 109.0 . . ?
N1N C5N H5NB 109.0 . . ?
C6N C5N H5NB 109.0 . . ?
H5NA C5N H5NB 107.8 . . ?
C8N C7N N1N 108.9(19) . . ?
C8N C7N H7NA 109.9 . . ?
N1N C7N H7NA 109.9 . . ?
C8N C7N H7NB 109.9 . . ?
N1N C7N H7NB 109.9 . . ?
H7NA C7N H7NB 108.3 . . ?
C2M C1M H1MA 109.7 . . ?
C2M C1M H1MB 109.7 . . ?
H1MA C1M H1MB 108.2 . . ?
C1M C2M H2MA 109.5 . . ?
C1M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
C1M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C4M C3M H3MA 108.4 . . ?
C4M C3M H3MB 108.4 . . ?
H3MA C3M H3MB 107.5 . . ?
C3M C4M H4MA 109.5 . . ?
C3M C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
C3M C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C6M C5M H5MA 108.2 . . ?
C6M C5M H5MB 108.2 . . ?
H5MA C5M H5MB 107.3 . . ?
C5M C6M H6MA 109.5 . . ?
C5M C6M H6MB 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
C5M C6M H6MC 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
C8M C7M H7MA 107.4 . . ?
C8M C7M H7MB 107.4 . . ?
H7MA C7M H7MB 107.0 . . ?
C7M C8M H8MA 109.5 . . ?
C7M C8M H8MB 109.5 . . ?
H8MA C8M H8MB 109.5 . . ?
C7M C8M H8MC 109.5 . . ?
H8MA C8M H8MC 109.5 . . ?
H8MB C8M H8MC 109.5 . . ?
C17N N11N C11N 109.6(16) . . ?
C17N N11N C15N 110.7(16) . . ?
C11N N11N C15N 108.6(16) . . ?
C17N N11N C13N 109.8(16) . . ?
C11N N11N C13N 110.3(15) . . ?
C15N N11N C13N 107.7(17) . . ?
N11N C11N C12N 114.9(17) . . ?
N11N C11N H11B 108.6 . . ?
C12N C11N H11B 108.6 . . ?
N11N C11N H11C 108.6 . . ?
C12N C11N H11C 108.6 . . ?
H11B C11N H11C 107.5 . . ?
C14N C13N N11N 119(2) . . ?
C14N C13N H13A 107.5 . . ?
N11N C13N H13A 107.5 . . ?
C14N C13N H13B 107.5 . . ?
N11N C13N H13B 107.5 . . ?
H13A C13N H13B 107.0 . . ?
C16N C15N N11N 117.1(18) . . ?
C16N C15N H15B 108.0 . . ?
N11N C15N H15B 108.0 . . ?
C16N C15N H15C 108.0 . . ?
N11N C15N H15C 108.0 . . ?
H15B C15N H15C 107.3 . . ?
N11N C17N C18N 113.7(18) . . ?
N11N C17N H17B 108.8 . . ?
C18N C17N H17B 108.8 . . ?
N11N C17N H17C 108.8 . . ?
C18N C17N H17C 108.8 . . ?
H17B C17N H17C 107.7 . . ?
C17M N11M C11M 109(2) . . ?
C17M N11M C15M 113(2) . . ?
C11M N11M C15M 104(2) . . ?
C17M N11M C13M 108(2) . . ?
C11M N11M C13M 113.0(19) . . ?
C15M N11M C13M 110(2) . . ?
N11M C11M C12M 111(2) . . ?
N11M C11M H11D 109.5 . . ?
C12M C11M H11D 109.5 . . ?
N11M C11M H11E 109.5 . . ?
C12M C11M H11E 109.5 . . ?
H11D C11M H11E 108.1 . . ?
C11M C12M H12E 109.5 . . ?
C11M C12M H12F 109.5 . . ?
H12E C12M H12F 109.5 . . ?
C11M C12M H12G 109.5 . . ?
H12E C12M H12G 109.5 . . ?
H12F C12M H12G 109.5 . . ?
C14M C13M N11M 114(2) . . ?
C14M C13M H13C 108.9 . . ?
N11M C13M H13C 108.9 . . ?
C14M C13M H13D 108.9 . . ?
N11M C13M H13D 108.9 . . ?
H13C C13M H13D 107.7 . . ?
C13M C14M H14E 109.5 . . ?
C13M C14M H14F 109.5 . . ?
H14E C14M H14F 109.5 . . ?
C13M C14M H14G 109.5 . . ?
H14E C14M H14G 109.5 . . ?
H14F C14M H14G 109.5 . . ?
N11M C15M C16M 109(2) . . ?
N11M C15M H15D 109.9 . . ?
C16M C15M H15D 109.9 . . ?
N11M C15M H15E 109.9 . . ?
C16M C15M H15E 109.9 . . ?
H15D C15M H15E 108.3 . . ?
C15M C16M H16E 109.5 . . ?
C15M C16M H16F 109.5 . . ?
H16E C16M H16F 109.5 . . ?
C15M C16M H16G 109.5 . . ?
H16E C16M H16G 109.5 . . ?
H16F C16M H16G 109.5 . . ?
N11M C17M C18M 119(2) . . ?
N11M C17M H17D 107.5 . . ?
C18M C17M H17D 107.5 . . ?
N11M C17M H17E 107.5 . . ?
C18M C17M H17E 107.5 . . ?
H17D C17M H17E 107.0 . . ?
C17M C18M H18E 109.5 . . ?
C17M C18M H18F 109.5 . . ?
H18E C18M H18F 109.5 . . ?
C17M C18M H18G 109.5 . . ?
H18E C18M H18G 109.5 . . ?
H18F C18M H18G 109.5 . . ?
N1S C1S C2S 153(7) . . ?
N1S' C1S' C2S' 156(5) . . ?
C1S' C2S' H2SD 109.5 . . ?
C1S' C2S' H2SE 109.5 . . ?
H2SD C2S' H2SE 109.5 . . ?
C1S' C2S' H2SF 109.5 . . ?
H2SD C2S' H2SF 109.5 . . ?
H2SE C2S' H2SF 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' 1.751(11) . ?
W1 O1 1.765(14) . ?
W1 S4 2.248(3) . ?
W1 S3 2.282(3) . ?
W1 S2 2.395(3) . ?
W1 S1 2.437(2) . ?
W1 Cu1 2.5859(14) . ?
Cu1 S3 2.155(3) . ?
Cu1 S5 2.169(3) . ?
Cu1 S4 2.187(3) . ?
S1 C24 1.723(5) . ?
S2 C23 1.727(4) . ?
S5 Si1 2.080(4) . ?
Si1 C1 1.878(6) . ?
Si1 C13 1.887(6) . ?
Si1 C7 1.894(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
N1N C5N 1.448(15) . ?
N1N C1N 1.505(14) . ?
N1N C3N 1.52(2) . ?
N1N C7N 1.59(3) . ?
C1N C2N 1.51(2) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C2N H2NA 0.9800 . ?
C2N H2NB 0.9800 . ?
C2N H2NC 0.9800 . ?
C3N C4N 1.51(5) . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C5N C6N 1.58(3) . ?
C5N H5NA 0.9900 . ?
C5N H5NB 0.9900 . ?
C6N H6NA 0.9800 . ?
C6N H6NB 0.9800 . ?
C6N H6NC 0.9800 . ?
C7N C8N 1.53(3) . ?
C7N H7NA 0.9900 . ?
C7N H7NB 0.9900 . ?
C8N H8NA 0.9800 . ?
C8N H8NB 0.9800 . ?
C8N H8NC 0.9800 . ?
C1M C2M 1.55(3) . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C3M C4M 1.50(5) . ?
C3M H3MA 0.9900 . ?
C3M H3MB 0.9900 . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C5M C6M 1.527(10) . ?
C5M H5MA 0.9900 . ?
C5M H5MB 0.9900 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C7M C8M 1.51(3) . ?
C7M H7MA 0.9900 . ?
C7M H7MB 0.9900 . ?
C8M H8MA 0.9800 . ?
C8M H8MB 0.9800 . ?
C8M H8MC 0.9800 . ?
N11N C17N 1.48(2) . ?
N11N C11N 1.490(15) . ?
N11N C15N 1.510(17) . ?
N11N C13N 1.52(2) . ?
C11N C12N 1.54(3) . ?
C11N H11B 0.9900 . ?
C11N H11C 0.9900 . ?
C12N H12B 0.9800 . ?
C12N H12C 0.9800 . ?
C12N H12D 0.9800 . ?
C13N C14N 1.42(3) . ?
C13N H13A 0.9900 . ?
C13N H13B 0.9900 . ?
C14N H14B 0.9800 . ?
C14N H14C 0.9800 . ?
C14N H14D 0.9800 . ?
C15N C16N 1.50(3) . ?
C15N H15B 0.9900 . ?
C15N H15C 0.9900 . ?
C16N H16B 0.9800 . ?
C16N H16C 0.9800 . ?
C16N H16D 0.9800 . ?
C17N C18N 1.55(3) . ?
C17N H17B 0.9900 . ?
C17N H17C 0.9900 . ?
C18N H18B 0.9800 . ?
C18N H18C 0.9800 . ?
C18N H18D 0.9800 . ?
N11M C17M 1.48(3) . ?
N11M C11M 1.498(18) . ?
N11M C15M 1.505(19) . ?
N11M C13M 1.51(2) . ?
C11M C12M 1.57(4) . ?
C11M H11D 0.9900 . ?
C11M H11E 0.9900 . ?
C12M H12E 0.9800 . ?
C12M H12F 0.9800 . ?
C12M H12G 0.9800 . ?
C13M C14M 1.47(4) . ?
C13M H13C 0.9900 . ?
C13M H13D 0.9900 . ?
C14M H14E 0.9800 . ?
C14M H14F 0.9800 . ?
C14M H14G 0.9800 . ?
C15M C16M 1.56(4) . ?
C15M H15D 0.9900 . ?
C15M H15E 0.9900 . ?
C16M H16E 0.9800 . ?
C16M H16F 0.9800 . ?
C16M H16G 0.9800 . ?
C17M C18M 1.53(3) . ?
C17M H17D 0.9900 . ?
C17M H17E 0.9900 . ?
C18M H18E 0.9800 . ?
C18M H18F 0.9800 . ?
C18M H18G 0.9800 . ?
N1S C1S 1.24(4) . ?
C1S C2S 1.34(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N1S' C1S' 1.23(5) . ?
C1S' C2S' 1.34(3) . ?
C2S' H2SD 0.9800 . ?
C2S' H2SE 0.9800 . ?
C2S' H2SF 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 S3 82.7(12) . . . . ?
O1 W1 Cu1 S3 108.0(12) . . . . ?
S4 W1 Cu1 S3 -168.35(18) . . . . ?
S2 W1 Cu1 S3 -31.81(16) . . . . ?
S1 W1 Cu1 S3 -140.99(16) . . . . ?
O1' W1 Cu1 S5 -55.0(14) . . . . ?
O1 W1 Cu1 S5 -29.6(14) . . . . ?
S4 W1 Cu1 S5 54.0(7) . . . . ?
S3 W1 Cu1 S5 -137.7(7) . . . . ?
S2 W1 Cu1 S5 -169.5(7) . . . . ?
S1 W1 Cu1 S5 81.3(7) . . . . ?
O1' W1 Cu1 S4 -108.9(12) . . . . ?
O1 W1 Cu1 S4 -83.6(12) . . . . ?
S3 W1 Cu1 S4 168.35(18) . . . . ?
S2 W1 Cu1 S4 136.54(15) . . . . ?
S1 W1 Cu1 S4 27.35(16) . . . . ?
O1' W1 S1 C24 -76.4(11) . . . . ?
O1 W1 S1 C24 -100.5(11) . . . . ?
S4 W1 S1 C24 166.8(3) . . . . ?
S3 W1 S1 C24 62.0(3) . . . . ?
S2 W1 S1 C24 16.5(3) . . . . ?
Cu1 W1 S1 C24 145.0(2) . . . . ?
O1' W1 S2 C23 89.0(9) . . . . ?
O1 W1 S2 C23 76.2(13) . . . . ?
S4 W1 S2 C23 -74.0(3) . . . . ?
S3 W1 S2 C23 -173.8(3) . . . . ?
S1 W1 S2 C23 -15.1(3) . . . . ?
Cu1 W1 S2 C23 -148.7(2) . . . . ?
S5 Cu1 S3 W1 171.92(15) . . . . ?
S4 Cu1 S3 W1 -10.28(16) . . . . ?
O1' W1 S3 Cu1 -112.0(10) . . . . ?
O1 W1 S3 Cu1 -90.5(12) . . . . ?
S4 W1 S3 Cu1 9.63(15) . . . . ?
S2 W1 S3 Cu1 154.04(13) . . . . ?
S1 W1 S3 Cu1 108.36(19) . . . . ?
S3 Cu1 S4 W1 10.43(16) . . . . ?
S5 Cu1 S4 W1 -171.50(13) . . . . ?
O1' W1 S4 Cu1 98.1(9) . . . . ?
O1 W1 S4 Cu1 105.1(11) . . . . ?
S3 W1 S4 Cu1 -9.48(14) . . . . ?
S2 W1 S4 Cu1 -101.09(15) . . . . ?
S1 W1 S4 Cu1 -159.49(12) . . . . ?
S3 Cu1 S5 Si1 10.9(3) . . . . ?
S4 Cu1 S5 Si1 -166.81(19) . . . . ?
W1 Cu1 S5 Si1 143.7(6) . . . . ?
Cu1 S5 Si1 C1 46.2(3) . . . . ?
Cu1 S5 Si1 C13 163.9(3) . . . . ?
Cu1 S5 Si1 C7 -74.6(3) . . . . ?
C13 Si1 C1 C2 -96.8(4) . . . . ?
C7 Si1 C1 C2 146.7(4) . . . . ?
S5 Si1 C1 C2 19.6(4) . . . . ?
C13 Si1 C1 C6 77.3(4) . . . . ?
C7 Si1 C1 C6 -39.2(4) . . . . ?
S5 Si1 C1 C6 -166.2(3) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
Si1 C1 C2 C3 174.0(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
Si1 C1 C6 C5 -174.2(4) . . . . ?
C1 Si1 C7 C8 123.9(4) . . . . ?
C13 Si1 C7 C8 9.2(5) . . . . ?
S5 Si1 C7 C8 -109.9(4) . . . . ?
C1 Si1 C7 C12 -56.6(4) . . . . ?
C13 Si1 C7 C12 -171.3(4) . . . . ?
S5 Si1 C7 C12 69.6(4) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
Si1 C7 C8 C9 179.5(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
Si1 C7 C12 C11 -179.5(5) . . . . ?
C1 Si1 C13 C14 126.5(4) . . . . ?
C7 Si1 C13 C14 -120.9(5) . . . . ?
S5 Si1 C13 C14 4.3(5) . . . . ?
C1 Si1 C13 C18 -53.7(5) . . . . ?
C7 Si1 C13 C18 58.8(5) . . . . ?
S5 Si1 C13 C18 -176.0(4) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
Si1 C13 C14 C15 179.7(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
Si1 C13 C18 C17 -179.7(6) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 S2 179.3(5) . . . . ?
W1 S2 C23 C24 11.4(4) . . . . ?
W1 S2 C23 C22 -167.8(3) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
S2 C23 C24 C19 -179.3(5) . . . . ?
C22 C23 C24 S1 -177.2(4) . . . . ?
S2 C23 C24 S1 3.6(5) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 C24 S1 177.1(4) . . . . ?
W1 S1 C24 C23 -16.3(4) . . . . ?
W1 S1 C24 C19 166.5(3) . . . . ?
C5N N1N C1N C2N -173.1(17) . . . . ?
C3N N1N C1N C2N 60(2) . . . . ?
C7N N1N C1N C2N -49(2) . . . . ?
C5N N1N C3N C4N -57(2) . . . . ?
C1N N1N C3N C4N 66(2) . . . . ?
C7N N1N C3N C4N 180(2) . . . . ?
C1N N1N C5N C6N -174.2(16) . . . . ?
C3N N1N C5N C6N -52(2) . . . . ?
C7N N1N C5N C6N 64(2) . . . . ?
C5N N1N C7N C8N 59.7(19) . . . . ?
C1N N1N C7N C8N -62.3(18) . . . . ?
C3N N1N C7N C8N -174.7(15) . . . . ?
C17N N11N C11N C12N 56(2) . . . . ?
C15N N11N C11N C12N 177.0(17) . . . . ?
C13N N11N C11N C12N -65(2) . . . . ?
C17N N11N C13N C14N 175.8(18) . . . . ?
C11N N11N C13N C14N -63(3) . . . . ?
C15N N11N C13N C14N 55(2) . . . . ?
C17N N11N C15N C16N -60(2) . . . . ?
C11N N11N C15N C16N 179.4(17) . . . . ?
C13N N11N C15N C16N 60(2) . . . . ?
C11N N11N C17N C18N 62.3(19) . . . . ?
C15N N11N C17N C18N -58(2) . . . . ?
C13N N11N C17N C18N -176.4(16) . . . . ?
C17M N11M C11M C12M 53(3) . . . . ?
C15M N11M C11M C12M 174(2) . . . . ?
C13M N11M C11M C12M -67(3) . . . . ?
C17M N11M C13M C14M -176(2) . . . . ?
C11M N11M C13M C14M -55(3) . . . . ?
C15M N11M C13M C14M 61(3) . . . . ?
C17M N11M C15M C16M -62(3) . . . . ?
C11M N11M C15M C16M -180(2) . . . . ?
C13M N11M C15M C16M 58(3) . . . . ?
C11M N11M C17M C18M 57(3) . . . . ?
C15M N11M C17M C18M -59(3) . . . . ?
C13M N11M C17M C18M 180(2) . . . . ?
