#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314690.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_4314690
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         'C42 H53 Cu O S5 W, 2(C8 H20 N), H2O'
_chemical_formula_sum            'C58 H95 Cu N2 O2 S5 W'
_chemical_formula_weight         1260.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.470(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.040(2)
_cell_length_b                   15.9492(19)
_cell_length_c                   21.698(3)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.735
_cell_measurement_theta_min      2.246
_cell_volume                     6285.2(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35033
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.372
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.3834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.774
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0616
_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)+(0.0852P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                6198
_reflns_number_total             11060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902066m_si_001_02.cif
_cod_data_source_block           '[Et4N]2[WObdt(S)2CuSAr]'
_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.

'_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_original_cell_volume        6285.0(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4314690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.54951(2) 0.83447(2) 0.869294(18) 0.05440(16) Uani 1 1 d . . .
Cu1 Cu 0.67738(6) 0.78044(7) 0.86219(5) 0.0540(3) Uani 1 1 d . . .
S1 S 0.42286(16) 0.80810(17) 0.80052(14) 0.0773(8) Uani 1 1 d . . .
S2 S 0.49409(17) 0.78906(18) 0.94985(14) 0.0787(8) Uani 1 1 d . . .
S3 S 0.65428(15) 0.81064(16) 0.95262(12) 0.0687(7) Uani 1 1 d . . .
S4 S 0.57530(15) 0.78110(17) 0.78090(12) 0.0687(7) Uani 1 1 d . . .
S5 S 0.77929(13) 0.74102(14) 0.84368(10) 0.0518(6) Uani 1 1 d . . .
O1 O 0.5462(4) 0.9438(4) 0.8631(3) 0.0747(19) Uani 1 1 d . . .
O1W O 0.7305(7) 0.8910(7) 0.7265(5) 0.178(5) Uani 1 1 d . . .
H1WA H 0.7176 0.8410 0.7149 0.214 Uiso 1 1 d R . .
H1WB H 0.7459 0.9212 0.6929 0.214 Uiso 1 1 d R . .
N1 N 0.6589(6) 0.8998(5) 0.1443(4) 0.087(3) Uani 1 1 d . . .
N2 N 0.5612(8) 0.0204(6) 0.6706(5) 0.100(3) Uani 1 1 d . . .
C1 C 0.3982(6) 0.7979(6) 0.9179(7) 0.082(3) Uani 1 1 d . . .
C2 C 0.3647(7) 0.8074(6) 0.8506(7) 0.087(4) Uani 1 1 d . . .
C3 C 0.2885(7) 0.8123(7) 0.8237(8) 0.107(5) Uani 1 1 d . . .
H3 H 0.2657 0.8149 0.7783 0.128 Uiso 1 1 calc R . .
C4 C 0.2465(10) 0.8131(10) 0.8685(13) 0.146(8) Uani 1 1 d . . .
H4 H 0.1944 0.8171 0.8527 0.175 Uiso 1 1 calc R . .
C5 C 0.2797(13) 0.8082(11) 0.9325(11) 0.147(8) Uani 1 1 d . . .
H5 H 0.2502 0.8124 0.9609 0.176 Uiso 1 1 calc R . .
C6 C 0.3538(9) 0.7974(9) 0.9586(9) 0.128(6) Uani 1 1 d . . .
H6 H 0.3749 0.7896 1.0038 0.154 Uiso 1 1 calc R . .
C7 C 0.8531(5) 0.7552(6) 0.9152(4) 0.057(2) Uani 1 1 d . . .
C8 C 0.8896(5) 0.8341(6) 0.9299(5) 0.061(2) Uani 1 1 d . . .
C9 C 0.9464(6) 0.8427(8) 0.9872(6) 0.085(3) Uani 1 1 d . . .
H9 H 0.9706 0.8953 0.9968 0.102 Uiso 1 1 calc R . .
C10 C 0.9692(7) 0.7784(10) 1.0305(6) 0.104(4) Uani 1 1 d . . .
H10 H 1.0074 0.7862 1.0699 0.125 Uiso 1 1 calc R . .
C11 C 0.9346(7) 0.7016(10) 1.0148(6) 0.099(4) Uani 1 1 d . . .
H11 H 0.9500 0.6563 1.0442 0.119 Uiso 1 1 calc R . .
C12 C 0.8777(6) 0.6880(7) 0.9572(5) 0.067(3) Uani 1 1 d . . .
C13 C 0.8740(5) 0.9066(6) 0.8841(4) 0.058(2) Uani 1 1 d . . .
C14 C 0.9052(6) 0.9090(7) 0.8317(5) 0.073(3) Uani 1 1 d . . .
C15 C 0.8963(6) 0.9809(7) 0.7937(5) 0.083(3) Uani 1 1 d . . .
H15 H 0.9175 0.9823 0.7593 0.099 Uiso 1 1 calc R . .
C16 C 0.8582(6) 1.0496(6) 0.8041(5) 0.079(3) Uani 1 1 d . . .
C17 C 0.8299(6) 1.0457(6) 0.8555(5) 0.077(3) Uani 1 1 d . . .
H17 H 0.8039 1.0932 0.8636 0.092 Uiso 1 1 calc R . .
C18 C 0.8368(6) 0.9777(6) 0.8959(5) 0.064(3) Uani 1 1 d . . .
C19 C 0.9486(6) 0.8336(7) 0.8190(5) 0.079(3) Uani 1 1 d . . .
H19 H 0.9330 0.7837 0.8396 0.095 Uiso 1 1 calc R . .
C20 C 0.9304(8) 0.8142(7) 0.7458(6) 0.104(4) Uani 1 1 d . . .
H20A H 0.8770 0.8080 0.7268 0.155 Uiso 1 1 calc R . .
H20B H 0.9549 0.7621 0.7399 0.155 Uiso 1 1 calc R . .
H20C H 0.9479 0.8603 0.7243 0.155 Uiso 1 1 calc R . .
C21 C 1.0302(8) 0.8432(10) 0.8488(8) 0.141(6) Uani 1 1 d . . .
H21A H 1.0553 0.7934 0.8392 0.211 Uiso 1 1 calc R . .
H21B H 1.0415 0.8494 0.8957 0.211 Uiso 1 1 calc R . .
H21C H 1.0472 0.8929 0.8309 0.211 Uiso 1 1 calc R . .
C22 C 0.8016(6) 0.9785(6) 0.9514(4) 0.066(3) Uani 1 1 d . . .
H22 H 0.7972 0.9192 0.9649 0.079 Uiso 1 1 calc R . .
C23 C 0.8538(6) 1.0266(7) 1.0101(5) 0.086(3) Uani 1 1 d . . .
H23A H 0.9029 1.0010 1.0221 0.129 Uiso 1 1 calc R . .
H23B H 0.8340 1.0237 1.0469 0.129 Uiso 1 1 calc R . .
H23C H 0.8573 1.0854 0.9983 0.129 Uiso 1 1 calc R . .
C24 C 0.7260(6) 1.0178(6) 0.9330(5) 0.083(3) Uani 1 1 d . . .
H24A H 0.7068 1.0163 0.9701 0.124 Uiso 1 1 calc R . .
H24B H 0.6929 0.9865 0.8970 0.124 Uiso 1 1 calc R . .
H24C H 0.7292 1.0761 0.9199 0.124 Uiso 1 1 calc R . .
C25 C 0.8486(8) 1.1299(7) 0.7623(6) 0.098(4) Uani 1 1 d . . .
H25 H 0.7972 1.1497 0.7568 0.117 Uiso 1 1 calc R . .
C26 C 0.8975(8) 1.1981(8) 0.7977(6) 0.117(5) Uani 1 1 d . . .
H26A H 0.8915 1.2044 0.8408 0.175 Uiso 1 1 calc R . .
H26B H 0.8845 1.2508 0.7738 0.175 Uiso 1 1 calc R . .
H26C H 0.9489 1.1839 0.8020 0.175 Uiso 1 1 calc R . .
C27 C 0.8526(8) 1.1141(7) 0.6960(5) 0.102(4) Uani 1 1 d . . .
H27A H 0.8188 1.0685 0.6762 0.153 Uiso 1 1 calc R . .
H27B H 0.9030 1.0983 0.6981 0.153 Uiso 1 1 calc R . .
H27C H 0.8386 1.1651 0.6700 0.153 Uiso 1 1 calc R . .
C28 C 0.8529(6) 0.5974(6) 0.9415(4) 0.066(3) Uani 1 1 d . . .
C29 C 0.8899(6) 0.5499(7) 0.9058(5) 0.079(3) Uani 1 1 d . . .
C30 C 0.8690(7) 0.4644(7) 0.8949(5) 0.090(4) Uani 1 1 d . . .
H30 H 0.8921 0.4313 0.8702 0.109 Uiso 1 1 calc R . .
C31 C 0.8175(8) 0.4274(7) 0.9181(6) 0.093(4) Uani 1 1 d . . .
C32 C 0.7827(7) 0.4783(6) 0.9534(5) 0.084(3) Uani 1 1 d . . .
H32 H 0.7469 0.4541 0.9704 0.101 Uiso 1 1 calc R . .
C33 C 0.7994(6) 0.5629(6) 0.9639(5) 0.068(3) Uani 1 1 d . . .
C34 C 0.9495(6) 0.5853(7) 0.8815(5) 0.084(3) Uani 1 1 d . . .
H34 H 0.9547 0.6461 0.8933 0.101 Uiso 1 1 calc R . .
C35 C 0.9300(7) 0.5792(10) 0.8088(6) 0.123(5) Uani 1 1 d . . .
H35A H 0.9701 0.6028 0.7946 0.185 Uiso 1 1 calc R . .
H35B H 0.8846 0.6107 0.7890 0.185 Uiso 1 1 calc R . .
H35C H 0.9226 0.5203 0.7957 0.185 Uiso 1 1 calc R . .
C36 C 1.0231(7) 0.5436(10) 0.9129(6) 0.135(6) Uani 1 1 d . . .
H36A H 1.0606 0.5683 0.8958 0.202 Uiso 1 1 calc R . .
H36B H 1.0192 0.4834 0.9034 0.202 Uiso 1 1 calc R . .
H36C H 1.0372 0.5520 0.9598 0.202 Uiso 1 1 calc R . .
C37 C 0.7616(6) 0.6129(7) 1.0042(5) 0.079(3) Uani 1 1 d . . .
H37 H 0.7686 0.6738 0.9968 0.095 Uiso 1 1 calc R . .
C38 C 0.7981(8) 0.5943(9) 1.0771(6) 0.119(5) Uani 1 1 d . . .
H38A H 0.8511 0.6053 1.0884 0.178 Uiso 1 1 calc R . .
H38B H 0.7899 0.5355 1.0860 0.178 Uiso 1 1 calc R . .
H38C H 0.7762 0.6305 1.1029 0.178 Uiso 1 1 calc R . .
C39 C 0.6800(8) 0.5960(7) 0.9862(7) 0.113(5) Uani 1 1 d . . .
H39A H 0.6583 0.6297 1.0136 0.169 Uiso 1 1 calc R . .
H39B H 0.6718 0.5364 0.9925 0.169 Uiso 1 1 calc R . .
H39C H 0.6570 0.6108 0.9408 0.169 Uiso 1 1 calc R . .
C40 C 0.8028(12) 0.3336(9) 0.9088(8) 0.130(6) Uani 1 1 d . . .
H40 H 0.8243 0.3143 0.8745 0.156 Uiso 1 1 calc R . .
C41 C 0.8412(8) 0.2873(8) 0.9695(9) 0.147(6) Uani 1 1 d . . .
H41A H 0.8937 0.3017 0.9831 0.221 Uiso 1 1 calc R . .
H41B H 0.8355 0.2268 0.9617 0.221 Uiso 1 1 calc R . .
H41C H 0.8197 0.3030 1.0036 0.221 Uiso 1 1 calc R . .
C42 C 0.7238(13) 0.3136(9) 0.8870(9) 0.176(9) Uani 1 1 d . . .
H42A H 0.6998 0.3446 0.8473 0.265 Uiso 1 1 calc R . .
H42B H 0.7015 0.3295 0.9206 0.265 Uiso 1 1 calc R . .
H42C H 0.7173 0.2532 0.8787 0.265 Uiso 1 1 calc R . .
C43 C 0.5678(11) -0.0643(9) 0.6474(8) 0.161(8) Uani 1 1 d . . .
H43A H 0.5508 -0.1054 0.6740 0.193 Uiso 1 1 calc R . .
H43B H 0.6202 -0.0763 0.6520 0.193 Uiso 1 1 calc R . .
C44 C 0.5186(11) -0.0747(13) 0.5708(8) 0.185(8) Uani 1 1 d . . .
H44A H 0.5239 -0.1319 0.5563 0.278 Uiso 1 1 calc R . .
H44B H 0.5359 -0.0346 0.5444 0.278 Uiso 1 1 calc R . .
H44C H 0.4666 -0.0638 0.5664 0.278 Uiso 1 1 calc R . .
C45 C 0.5937(10) 0.0869(8) 0.6391(8) 0.143(7) Uani 1 1 d . . .
H45A H 0.5596 0.0963 0.5952 0.171 Uiso 1 1 calc R . .
H45B H 0.5951 0.1396 0.6637 0.171 Uiso 1 1 calc R . .
C46 C 0.6622(10) 0.0743(10) 0.6333(11) 0.198(10) Uani 1 1 d . . .
H46A H 0.6762 0.1227 0.6118 0.297 Uiso 1 1 calc R . .
H46B H 0.6619 0.0237 0.6075 0.297 Uiso 1 1 calc R . .
H46C H 0.6976 0.0673 0.6763 0.297 Uiso 1 1 calc R . .
C47 C 0.4837(11) 0.0453(10) 0.6589(7) 0.133(6) Uani 1 1 d . . .
H47A H 0.4608 0.0514 0.6117 0.160 Uiso 1 1 calc R . .
H47B H 0.4829 0.1011 0.6785 0.160 Uiso 1 1 calc R . .
C48 C 0.4359(9) -0.0135(12) 0.6843(8) 0.170(7) Uani 1 1 d . . .
H48A H 0.3859 0.0092 0.6738 0.255 Uiso 1 1 calc R . .
H48B H 0.4566 -0.0189 0.7313 0.255 Uiso 1 1 calc R . .
H48C H 0.4345 -0.0688 0.6642 0.255 Uiso 1 1 calc R . .
C49 C 0.5984(8) 0.0196(8) 0.7425(7) 0.115(5) Uani 1 1 d . . .
H49A H 0.6505 0.0030 0.7503 0.138 Uiso 1 1 calc R . .
H49B H 0.5748 -0.0242 0.7620 0.138 Uiso 1 1 calc R . .
C50 C 0.5968(9) 0.1022(8) 0.7777(6) 0.134(6) Uani 1 1 d . . .
H50A H 0.6224 0.0951 0.8239 0.200 Uiso 1 1 calc R . .
H50B H 0.5456 0.1185 0.7719 0.200 Uiso 1 1 calc R . .
H50C H 0.6213 0.1459 0.7600 0.200 Uiso 1 1 calc R . .
C51 C 0.6137(10) 0.8206(8) 0.1182(7) 0.129(6) Uani 1 1 d . . .
H51A H 0.6383 0.7711 0.1430 0.155 Uiso 1 1 calc R . .
H51B H 0.6112 0.8122 0.0724 0.155 Uiso 1 1 calc R . .
C52 C 0.5303(10) 0.8292(12) 0.1241(8) 0.177(9) Uani 1 1 d . . .
H52A H 0.5023 0.7783 0.1073 0.265 Uiso 1 1 calc R . .
H52B H 0.5058 0.8778 0.0990 0.265 Uiso 1 1 calc R . .
H52C H 0.5328 0.8368 0.1696 0.265 Uiso 1 1 calc R . .
C53 C 0.6805(9) 0.8972(9) 0.2178(6) 0.129(5) Uani 1 1 d . . .
H53A H 0.6348 0.8915 0.2304 0.155 Uiso 1 1 calc R . .
H53B H 0.7100 0.8459 0.2325 0.155 Uiso 1 1 calc R . .
C54 C 0.7230(9) 0.9702(8) 0.2542(6) 0.134(6) Uani 1 1 d . . .
H54A H 0.7333 0.9608 0.3007 0.201 Uiso 1 1 calc R . .
H54B H 0.6940 1.0216 0.2418 0.201 Uiso 1 1 calc R . .
H54C H 0.7695 0.9759 0.2439 0.201 Uiso 1 1 calc R . .
C55 C 0.6164(8) 0.9774(7) 0.1216(6) 0.106(4) Uani 1 1 d . . .
H55A H 0.6489 1.0261 0.1382 0.127 Uiso 1 1 calc R . .
H55B H 0.5754 0.9800 0.1408 0.127 Uiso 1 1 calc R . .
C56 C 0.5851(8) 0.9858(8) 0.0494(6) 0.124(5) Uani 1 1 d . . .
H56A H 0.5580 1.0388 0.0389 0.186 Uiso 1 1 calc R . .
H56B H 0.5516 0.9389 0.0324 0.186 Uiso 1 1 calc R . .
H56C H 0.6253 0.9852 0.0298 0.186 Uiso 1 1 calc R . .
C57 C 0.7277(8) 0.9049(10) 0.1213(6) 0.120(5) Uani 1 1 d . . .
H57A H 0.7559 0.9562 0.1391 0.144 Uiso 1 1 calc R . .
H57B H 0.7125 0.9090 0.0736 0.144 Uiso 1 1 calc R . .
C58 C 0.7777(13) 0.8269(15) 0.1432(10) 0.283(17) Uani 1 1 d . . .
H58A H 0.8210 0.8318 0.1279 0.425 Uiso 1 1 calc R . .
H58B H 0.7501 0.7762 0.1250 0.425 Uiso 1 1 calc R . .
H58C H 0.7934 0.8234 0.1905 0.425 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 108.6(2) . . ?
O1 W1 S3 103.2(2) . . ?
S4 W1 S3 104.23(9) . . ?
O1 W1 S2 110.0(2) . . ?
S4 W1 S2 138.53(10) . . ?
S3 W1 S2 81.05(10) . . ?
O1 W1 S1 96.8(2) . . ?
S4 W1 S1 81.11(10) . . ?
S3 W1 S1 156.13(10) . . ?
S2 W1 S1 79.96(10) . . ?
O1 W1 Cu1 109.6(2) . . ?
S4 W1 Cu1 52.57(7) . . ?
S3 W1 Cu1 52.32(7) . . ?
S2 W1 Cu1 123.98(8) . . ?
S1 W1 Cu1 131.61(7) . . ?
S5 Cu1 S3 130.95(10) . . ?
S5 Cu1 S4 118.25(10) . . ?
S3 Cu1 S4 110.55(10) . . ?
S5 Cu1 W1 172.79(8) . . ?
S3 Cu1 W1 55.73(7) . . ?
S4 Cu1 W1 55.56(7) . . ?
C2 S1 W1 108.0(5) . . ?
C1 S2 W1 108.7(4) . . ?
Cu1 S3 W1 71.95(8) . . ?
Cu1 S4 W1 71.87(8) . . ?
C7 S5 Cu1 108.5(3) . . ?
H1WA O1W H1WB 111.2 . . ?
C55 N1 C53 108.6(9) . . ?
C55 N1 C57 106.4(10) . . ?
C53 N1 C57 110.7(11) . . ?
C55 N1 C51 112.1(10) . . ?
C53 N1 C51 108.0(10) . . ?
C57 N1 C51 111.2(10) . . ?
C43 N2 C47 112.1(13) . . ?
C43 N2 C45 114.1(10) . . ?
C47 N2 C45 105.1(11) . . ?
C43 N2 C49 106.6(11) . . ?
C47 N2 C49 108.5(10) . . ?
C45 N2 C49 110.4(12) . . ?
C6 C1 C2 118.9(13) . . ?
C6 C1 S2 120.4(13) . . ?
C2 C1 S2 120.6(9) . . ?
C3 C2 C1 121.9(12) . . ?
C3 C2 S1 120.5(12) . . ?
C1 C2 S1 117.6(10) . . ?
C2 C3 C4 116.0(16) . . ?
C2 C3 H3 122.0 . . ?
C4 C3 H3 122.0 . . ?
C5 C4 C3 121.1(18) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 122.8(19) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.0(18) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C12 C7 C8 119.1(9) . . ?
C12 C7 S5 120.0(8) . . ?
C8 C7 S5 120.9(7) . . ?
C9 C8 C7 118.9(10) . . ?
C9 C8 C13 117.7(10) . . ?
C7 C8 C13 123.3(8) . . ?
C10 C9 C8 122.8(11) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 117.7(12) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C12 122.6(11) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C11 118.8(11) . . ?
C7 C12 C28 124.1(9) . . ?
C11 C12 C28 116.7(10) . . ?
C18 C13 C14 118.5(9) . . ?
C18 C13 C8 121.0(8) . . ?
C14 C13 C8 120.1(8) . . ?
C15 C14 C13 119.1(9) . . ?
C15 C14 C19 121.0(9) . . ?
C13 C14 C19 119.9(10) . . ?
C16 C15 C14 122.4(9) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 116.9(10) . . ?
C15 C16 C25 122.6(9) . . ?
C17 C16 C25 120.4(10) . . ?
C18 C17 C16 124.4(10) . . ?
C18 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
C17 C18 C13 118.6(9) . . ?
C17 C18 C22 120.6(9) . . ?
C13 C18 C22 120.8(9) . . ?
C21 C19 C14 112.8(10) . . ?
C21 C19 C20 110.2(10) . . ?
C14 C19 C20 112.0(9) . . ?
C21 C19 H19 107.2 . . ?
C14 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C18 113.6(8) . . ?
C24 C22 C23 109.5(8) . . ?
C18 C22 C23 108.7(8) . . ?
C24 C22 H22 108.3 . . ?
C18 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 114.8(10) . . ?
C27 C25 C16 113.3(9) . . ?
C26 C25 C16 110.9(11) . . ?
C27 C25 H25 105.7 . . ?
C26 C25 H25 105.7 . . ?
C16 C25 H25 105.7 . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.6(10) . . ?
C33 C28 C12 121.0(8) . . ?
C29 C28 C12 117.3(10) . . ?
C28 C29 C30 116.5(10) . . ?
C28 C29 C34 123.0(10) . . ?
C30 C29 C34 120.5(10) . . ?
C31 C30 C29 123.4(10) . . ?
C31 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C30 C31 C32 117.3(11) . . ?
C30 C31 C40 120.0(11) . . ?
C32 C31 C40 122.6(12) . . ?
C33 C32 C31 121.8(11) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C28 C33 C32 119.4(9) . . ?
C28 C33 C37 121.7(9) . . ?
C32 C33 C37 118.8(10) . . ?
C29 C34 C35 111.6(11) . . ?
C29 C34 C36 111.9(9) . . ?
C35 C34 C36 110.1(10) . . ?
C29 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C33 112.8(10) . . ?
C39 C37 C38 109.9(10) . . ?
C33 C37 C38 110.0(9) . . ?
C39 C37 H37 108.0 . . ?
C33 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 111.0(14) . . ?
C42 C40 C31 112.7(14) . . ?
C41 C40 C31 110.2(14) . . ?
C42 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C31 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 110.9(14) . . ?
N2 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N2 118.5(14) . . ?
C46 C45 H45A 107.7 . . ?
N2 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
N2 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 C48 116.6(14) . . ?
N2 C47 H47A 108.1 . . ?
C48 C47 H47A 108.1 . . ?
N2 C47 H47B 108.1 . . ?
C48 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 115.9(10) . . ?
N2 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
N2 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C51 C52 110.5(12) . . ?
N1 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N1 117.6(11) . . ?
C54 C53 H53A 107.9 . . ?
N1 C53 H53A 107.9 . . ?
C54 C53 H53B 107.9 . . ?
N1 C53 H53B 107.9 . . ?
H53A C53 H53B 107.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 C56 115.2(10) . . ?
N1 C55 H55A 108.5 . . ?
C56 C55 H55A 108.5 . . ?
N1 C55 H55B 108.5 . . ?
C56 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 C58 111.2(15) . . ?
N1 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
N1 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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 1.748(6) . ?
W1 S4 2.282(2) . ?
W1 S3 2.286(3) . ?
W1 S2 2.409(3) . ?
W1 S1 2.461(3) . ?
W1 Cu1 2.6304(11) . ?
Cu1 S5 2.188(2) . ?
Cu1 S3 2.189(3) . ?
Cu1 S4 2.198(3) . ?
S1 C2 1.770(13) . ?
S2 C1 1.754(12) . ?
S5 C7 1.768(10) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.9901 . ?
N1 C55 1.479(13) . ?
N1 C53 1.524(14) . ?
N1 C57 1.538(15) . ?
N1 C51 1.537(15) . ?
N2 C43 1.461(16) . ?
N2 C47 1.474(18) . ?
N2 C45 1.495(15) . ?
N2 C49 1.507(16) . ?
C1 C6 1.392(15) . ?
C1 C2 1.415(16) . ?
C2 C3 1.395(16) . ?
C3 C4 1.43(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.34(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(12) . ?
C7 C8 1.427(13) . ?
C8 C9 1.390(14) . ?
C8 C13 1.495(13) . ?
C9 C10 1.369(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(15) . ?
C11 H11 0.9500 . ?
C12 C28 1.527(14) . ?
C13 C18 1.400(12) . ?
C13 C14 1.431(13) . ?
C14 C15 1.394(14) . ?
C14 C19 1.531(13) . ?
C15 C16 1.371(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(13) . ?
C16 C25 1.549(15) . ?
C17 C18 1.377(13) . ?
C17 H17 0.9500 . ?
C18 C22 1.545(12) . ?
C19 C21 1.502(16) . ?
C19 C20 1.552(15) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.509(13) . ?
C22 C23 1.563(13) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.484(14) . ?
C25 C26 1.486(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.369(13) . ?
C28 C29 1.414(13) . ?
C29 C30 1.420(15) . ?
C29 C34 1.497(14) . ?
C30 C31 1.363(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(14) . ?
C31 C40 1.524(17) . ?
C32 C33 1.389(14) . ?
C32 H32 0.9500 . ?
C33 C37 1.516(13) . ?
C34 C35 1.512(15) . ?
C34 C36 1.516(15) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.508(15) . ?
C37 C38 1.553(15) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.47(2) . ?
C40 C41 1.496(19) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.65(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.361(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.521(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.528(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.64(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.499(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.507(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.55(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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 S5 -66.9(7) . . . . ?
S4 W1 Cu1 S5 32.0(6) . . . . ?
S3 W1 Cu1 S5 -158.8(6) . . . . ?
S2 W1 Cu1 S5 160.4(6) . . . . ?
S1 W1 Cu1 S5 51.9(6) . . . . ?
O1 W1 Cu1 S3 91.9(3) . . . . ?
S4 W1 Cu1 S3 -169.21(13) . . . . ?
S2 W1 Cu1 S3 -40.74(13) . . . . ?
S1 W1 Cu1 S3 -149.25(13) . . . . ?
O1 W1 Cu1 S4 -98.9(3) . . . . ?
S3 W1 Cu1 S4 169.21(13) . . . . ?
S2 W1 Cu1 S4 128.47(13) . . . . ?
S1 W1 Cu1 S4 19.96(13) . . . . ?
O1 W1 S1 C2 -90.1(4) . . . . ?
S4 W1 S1 C2 162.0(4) . . . . ?
S3 W1 S1 C2 56.8(5) . . . . ?
S2 W1 S1 C2 19.0(4) . . . . ?
Cu1 W1 S1 C2 146.1(4) . . . . ?
O1 W1 S2 C1 75.1(4) . . . . ?
S4 W1 S2 C1 -82.6(4) . . . . ?
S3 W1 S2 C1 176.0(4) . . . . ?
S1 W1 S2 C1 -18.5(4) . . . . ?
Cu1 W1 S2 C1 -152.5(4) . . . . ?
S5 Cu1 S3 W1 176.56(11) . . . . ?
S4 Cu1 S3 W1 -9.49(11) . . . . ?
O1 W1 S3 Cu1 -104.6(2) . . . . ?
S4 W1 S3 Cu1 8.82(11) . . . . ?
S2 W1 S3 Cu1 146.78(10) . . . . ?
S1 W1 S3 Cu1 109.1(2) . . . . ?
S5 Cu1 S4 W1 -175.67(9) . . . . ?
S3 Cu1 S4 W1 9.51(11) . . . . ?
O1 W1 S4 Cu1 100.8(2) . . . . ?
S3 W1 S4 Cu1 -8.79(11) . . . . ?
S2 W1 S4 Cu1 -101.35(14) . . . . ?
S1 W1 S4 Cu1 -165.03(10) . . . . ?
S3 Cu1 S5 C7 -11.4(4) . . . . ?
S4 Cu1 S5 C7 175.0(3) . . . . ?
W1 Cu1 S5 C7 145.3(7) . . . . ?
W1 S2 C1 C6 -162.9(9) . . . . ?
W1 S2 C1 C2 15.8(10) . . . . ?
C6 C1 C2 C3 -3.0(17) . . . . ?
S2 C1 C2 C3 178.2(8) . . . . ?
C6 C1 C2 S1 179.8(9) . . . . ?
S2 C1 C2 S1 1.1(12) . . . . ?
W1 S1 C2 C3 165.8(8) . . . . ?
W1 S1 C2 C1 -17.0(9) . . . . ?
C1 C2 C3 C4 4.2(16) . . . . ?
S1 C2 C3 C4 -178.7(9) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C4 C5 C6 C1 5(3) . . . . ?
C2 C1 C6 C5 -1.7(19) . . . . ?
S2 C1 C6 C5 177.1(11) . . . . ?
Cu1 S5 C7 C12 96.0(7) . . . . ?
Cu1 S5 C7 C8 -85.9(7) . . . . ?
C12 C7 C8 C9 -3.0(13) . . . . ?
S5 C7 C8 C9 178.9(8) . . . . ?
C12 C7 C8 C13 171.8(8) . . . . ?
S5 C7 C8 C13 -6.4(12) . . . . ?
C7 C8 C9 C10 0.1(17) . . . . ?
C13 C8 C9 C10 -175.0(11) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C8 C7 C12 C11 4.1(14) . . . . ?
S5 C7 C12 C11 -177.7(8) . . . . ?
C8 C7 C12 C28 -168.7(8) . . . . ?
S5 C7 C12 C28 9.4(13) . . . . ?
C10 C11 C12 C7 -2.5(18) . . . . ?
C10 C11 C12 C28 170.9(12) . . . . ?
C9 C8 C13 C18 -76.2(12) . . . . ?
C7 C8 C13 C18 109.0(11) . . . . ?
C9 C8 C13 C14 95.9(11) . . . . ?
C7 C8 C13 C14 -78.9(12) . . . . ?
C18 C13 C14 C15 -1.2(15) . . . . ?
C8 C13 C14 C15 -173.4(10) . . . . ?
C18 C13 C14 C19 177.8(9) . . . . ?
C8 C13 C14 C19 5.6(14) . . . . ?
C13 C14 C15 C16 -0.6(17) . . . . ?
C19 C14 C15 C16 -179.6(11) . . . . ?
C14 C15 C16 C17 1.6(18) . . . . ?
C14 C15 C16 C25 179.6(11) . . . . ?
C15 C16 C17 C18 -0.8(18) . . . . ?
C25 C16 C17 C18 -178.8(11) . . . . ?
C16 C17 C18 C13 -1.0(17) . . . . ?
C16 C17 C18 C22 -178.6(10) . . . . ?
C14 C13 C18 C17 1.9(14) . . . . ?
C8 C13 C18 C17 174.1(9) . . . . ?
C14 C13 C18 C22 179.5(9) . . . . ?
C8 C13 C18 C22 -8.3(14) . . . . ?
C15 C14 C19 C21 82.5(14) . . . . ?
C13 C14 C19 C21 -96.4(13) . . . . ?
C15 C14 C19 C20 -42.5(15) . . . . ?
C13 C14 C19 C20 138.5(10) . . . . ?
C17 C18 C22 C24 40.4(13) . . . . ?
C13 C18 C22 C24 -137.2(10) . . . . ?
C17 C18 C22 C23 -81.8(12) . . . . ?
C13 C18 C22 C23 100.6(11) . . . . ?
C15 C16 C25 C27 26.3(18) . . . . ?
C17 C16 C25 C27 -155.8(12) . . . . ?
C15 C16 C25 C26 -104.5(13) . . . . ?
C17 C16 C25 C26 73.4(15) . . . . ?
C7 C12 C28 C33 -99.2(11) . . . . ?
C11 C12 C28 C33 87.8(12) . . . . ?
C7 C12 C28 C29 84.0(12) . . . . ?
C11 C12 C28 C29 -89.0(12) . . . . ?
C33 C28 C29 C30 -0.4(15) . . . . ?
C12 C28 C29 C30 176.4(9) . . . . ?
C33 C28 C29 C34 -178.9(10) . . . . ?
C12 C28 C29 C34 -2.1(14) . . . . ?
C28 C29 C30 C31 -1.5(17) . . . . ?
C34 C29 C30 C31 177.1(11) . . . . ?
C29 C30 C31 C32 1.4(18) . . . . ?
C29 C30 C31 C40 -175.1(13) . . . . ?
C30 C31 C32 C33 0.5(18) . . . . ?
C40 C31 C32 C33 176.9(13) . . . . ?
C29 C28 C33 C32 2.2(15) . . . . ?
C12 C28 C33 C32 -174.5(9) . . . . ?
C29 C28 C33 C37 177.8(9) . . . . ?
C12 C28 C33 C37 1.1(14) . . . . ?
C31 C32 C33 C28 -2.3(16) . . . . ?
C31 C32 C33 C37 -178.0(10) . . . . ?
C28 C29 C34 C35 -120.7(12) . . . . ?
C30 C29 C34 C35 60.8(13) . . . . ?
C28 C29 C34 C36 115.3(12) . . . . ?
C30 C29 C34 C36 -63.2(15) . . . . ?
C28 C33 C37 C39 139.2(11) . . . . ?
C32 C33 C37 C39 -45.2(13) . . . . ?
C28 C33 C37 C38 -97.6(12) . . . . ?
C32 C33 C37 C38 77.9(13) . . . . ?
C30 C31 C40 C42 -134.8(15) . . . . ?
C32 C31 C40 C42 49(2) . . . . ?
C30 C31 C40 C41 100.6(15) . . . . ?
C32 C31 C40 C41 -75.7(19) . . . . ?
C47 N2 C43 C44 53.3(15) . . . . ?
C45 N2 C43 C44 -66.0(19) . . . . ?
C49 N2 C43 C44 171.8(13) . . . . ?
C43 N2 C45 C46 -47(2) . . . . ?
C47 N2 C45 C46 -170.0(17) . . . . ?
C49 N2 C45 C46 73.2(19) . . . . ?
C43 N2 C47 C48 53.8(16) . . . . ?
C45 N2 C47 C48 178.2(13) . . . . ?
C49 N2 C47 C48 -63.7(16) . . . . ?
C43 N2 C49 C50 -178.8(13) . . . . ?
C47 N2 C49 C50 -57.9(16) . . . . ?
C45 N2 C49 C50 56.8(17) . . . . ?
C55 N1 C51 C52 -44.2(14) . . . . ?
C53 N1 C51 C52 75.3(13) . . . . ?
C57 N1 C51 C52 -163.1(11) . . . . ?
C55 N1 C53 C54 -56.2(17) . . . . ?
C57 N1 C53 C54 60.2(17) . . . . ?
C51 N1 C53 C54 -177.9(13) . . . . ?
C53 N1 C55 C56 -174.8(12) . . . . ?
C57 N1 C55 C56 66.0(14) . . . . ?
C51 N1 C55 C56 -55.6(15) . . . . ?
C55 N1 C57 C58 179.2(12) . . . . ?
C53 N1 C57 C58 61.4(15) . . . . ?
C51 N1 C57 C58 -58.6(15) . . . . ?
