#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316897.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_4316897
loop_
_publ_author_name
'Eric W. Reinheimer'
'Iwona Olejniczak'
'Andrzej Łapiński'
'Roman Świetlik'
'Olivier Jeannin'
'Marc Fourmigué'
_publ_section_title
;
 Structural Distortions upon Oxidation in Heteroleptic [Cp2W(dmit)]
 Tungsten Dithiolene Complex: Combined Structural, Spectroscopic, and
 Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9777
_journal_page_last               9787
_journal_paper_doi               10.1021/ic1006296
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C13 H10 S5 W), 2(C2 Au N2), O'
_chemical_formula_sum            'C30 H20 Au2 N4 O S10 W2'
_chemical_formula_weight         1534.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5820(5)
_cell_length_b                   16.438(3)
_cell_length_c                   30.473(4)
_cell_measurement_reflns_used    15054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.56
_cell_volume                     3797.9(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34983
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    14.322
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(7)
_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     443
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0079P)²+3.7766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                6118
_reflns_number_total             8671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006296_si_001_4.cif
_cod_data_source_block           ER180-1
_cod_original_cell_volume        3798.0(9)
_cod_database_code               4316897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.93236(5) 1.03377(2) 0.519995(14) 0.04535(10) Uani 1 1 d . . .
W2 W 1.19182(5) 0.97739(2) 0.263831(13) 0.04687(10) Uani 1 1 d . . .
Au1 Au 0.88135(5) 1.25343(3) 0.633058(15) 0.06842(13) Uani 1 1 d . . .
Au2 Au 1.29862(5) 1.25894(2) 0.662161(16) 0.06652(13) Uani 1 1 d . . .
S1 S 1.1391(4) 0.94812(14) 0.48074(9) 0.0631(7) Uani 1 1 d . . .
S2 S 1.3595(3) 0.80892(14) 0.51593(9) 0.0586(7) Uani 1 1 d . . .
S3 S 1.5848(3) 0.73042(15) 0.58328(11) 0.0661(8) Uani 1 1 d . . .
S4 S 1.3685(3) 0.87669(14) 0.60347(9) 0.0501(6) Uani 1 1 d . . .
S5 S 1.1493(3) 1.02202(13) 0.57821(8) 0.0471(5) Uani 1 1 d . . .
S2A S 0.7617(3) 0.93954(15) 0.38232(9) 0.0573(7) Uani 1 1 d . . .
S5A S 0.9803(3) 0.86715(15) 0.25867(9) 0.0505(6) Uani 1 1 d . . .
S4A S 0.7538(3) 0.79386(14) 0.32933(9) 0.0517(6) Uani 1 1 d . . .
S1A S 0.9857(3) 1.03075(16) 0.31747(9) 0.0603(7) Uani 1 1 d . . .
S3A S 0.5384(4) 0.80142(19) 0.41098(11) 0.0756(9) Uani 1 1 d . . .
N1B N 0.8217(13) 1.0799(7) 0.6748(4) 0.086(3) Uani 1 1 d . . .
N2B N 0.9468(14) 1.4145(7) 0.5814(4) 0.090(3) Uani 1 1 d . . .
N1C N 1.4487(13) 1.1939(6) 0.5728(4) 0.084(3) Uani 1 1 d . . .
N2C N 1.1589(14) 1.3265(7) 0.7504(5) 0.101(4) Uani 1 1 d . . .
C1 C 0.8198(14) 0.9139(6) 0.5475(5) 0.071(3) Uani 1 1 d . . .
H1 H 0.8987 0.8734 0.5557 0.086 Uiso 1 1 calc R . .
C2 C 0.7583(16) 0.9755(9) 0.5747(5) 0.084(4) Uani 1 1 d . . .
H2 H 0.7819 0.9826 0.6044 0.101 Uiso 1 1 calc R . .
C3 C 0.6509(19) 1.0254(8) 0.5472(8) 0.113(7) Uani 1 1 d . . .
H3 H 0.5948 1.0736 0.5549 0.136 Uiso 1 1 calc R . .
C4 C 0.6472(15) 0.9878(9) 0.5068(7) 0.117(7) Uani 1 1 d . . .
H4 H 0.5834 1.0058 0.4826 0.140 Uiso 1 1 calc R . .
C5 C 0.7481(15) 0.9219(7) 0.5076(4) 0.076(4) Uani 1 1 d . . .
H5 H 0.7662 0.8868 0.4841 0.092 Uiso 1 1 calc R . .
C6 C 0.8268(16) 1.1368(6) 0.4738(5) 0.078(4) Uani 1 1 d . . .
H6 H 0.7232 1.1311 0.4577 0.094 Uiso 1 1 calc R . .
C7 C 0.9984(18) 1.1153(6) 0.4606(4) 0.076(4) Uani 1 1 d . . .
H7 H 1.0292 1.0910 0.4341 0.091 Uiso 1 1 calc R . .
C8 C 1.1134(14) 1.1364(5) 0.4939(4) 0.062(3) Uani 1 1 d . . .
H8 H 1.2352 1.1300 0.4934 0.074 Uiso 1 1 calc R . .
C9 C 1.0169(15) 1.1688(5) 0.5281(4) 0.061(3) Uani 1 1 d . . .
H9 H 1.0630 1.1874 0.5545 0.074 Uiso 1 1 calc R . .
C10 C 0.8451(14) 1.1691(6) 0.5169(5) 0.072(3) Uani 1 1 d . . .
H10 H 0.7531 1.1874 0.5345 0.087 Uiso 1 1 calc R . .
C11 C 1.2401(12) 0.8980(4) 0.5233(3) 0.047(2) Uani 1 1 d . . .
C12 C 1.2419(10) 0.9299(5) 0.5647(3) 0.042(2) Uani 1 1 d . . .
C13 C 1.4462(12) 0.8024(5) 0.5683(3) 0.048(2) Uani 1 1 d . . .
C1A C 1.3232(15) 0.8765(9) 0.3063(6) 0.088(4) Uani 1 1 d . . .
H1A H 1.2613 0.8295 0.3135 0.106 Uiso 1 1 calc R . .
C2A C 1.3293(14) 0.9456(9) 0.3315(4) 0.080(4) Uani 1 1 d . . .
H2A H 1.2767 0.9530 0.3588 0.096 Uiso 1 1 calc R . .
C3A C 1.4311(14) 1.0035(7) 0.3081(4) 0.077(3) Uani 1 1 d . . .
H3A H 1.4524 1.0572 0.3162 0.092 Uiso 1 1 calc R . .
C4A C 1.4930(12) 0.9642(8) 0.2705(4) 0.070(3) Uani 1 1 d . . .
H4A H 1.5697 0.9860 0.2498 0.084 Uiso 1 1 calc R . .
C5A C 1.4197(15) 0.8866(7) 0.2696(4) 0.069(3) Uani 1 1 d . . .
H5A H 1.4348 0.8483 0.2475 0.083 Uiso 1 1 calc R . .
C6A C 1.0045(12) 1.0353(8) 0.2128(4) 0.069(3) Uani 1 1 d . . .
H6A H 0.8832 1.0292 0.2159 0.083 Uiso 1 1 calc R . .
C7A C 1.1058(17) 1.0986(7) 0.2295(4) 0.078(4) Uani 1 1 d . . .
H7A H 1.0619 1.1428 0.2451 0.093 Uiso 1 1 calc R . .
C8A C 1.2752(16) 1.0866(9) 0.2198(4) 0.079(4) Uani 1 1 d . . .
H8A H 1.3682 1.1197 0.2285 0.095 Uiso 1 1 calc R . .
C9A C 1.2900(16) 1.0174(9) 0.1948(4) 0.094(5) Uani 1 1 d . . .
H9A H 1.3936 0.9968 0.1829 0.112 Uiso 1 1 calc R . .
C10A C 1.1180(18) 0.9825(7) 0.1905(4) 0.081(3) Uani 1 1 d . . .
H10A H 1.0880 0.9348 0.1759 0.097 Uiso 1 1 calc R . .
C11A C 0.8842(11) 0.9425(5) 0.3340(3) 0.046(2) Uani 1 1 d . . .
C12A C 0.8834(10) 0.8736(5) 0.3100(3) 0.042(2) Uani 1 1 d . . .
C13A C 0.6800(11) 0.8412(6) 0.3761(3) 0.056(3) Uani 1 1 d . . .
C1B C 0.8450(13) 1.1442(9) 0.6602(4) 0.073(3) Uani 1 1 d . . .
C2B C 0.9173(15) 1.3576(8) 0.6015(4) 0.075(4) Uani 1 1 d . . .
C1C C 1.3949(14) 1.2179(6) 0.6053(5) 0.072(4) Uani 1 1 d . . .
C2C C 1.2121(14) 1.3021(7) 0.7188(5) 0.072(4) Uani 1 1 d . . .
O1 O 0.861(3) 0.8544(9) 0.6576(6) 0.273(10) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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'
Au Au -2.0133 8.8022 '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'
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
C3 W1 C1 58.2(5) . . ?
C3 W1 C7 121.3(7) . . ?
C1 W1 C7 149.5(5) . . ?
C3 W1 C8 136.0(4) . . ?
C1 W1 C8 165.3(4) . . ?
C7 W1 C8 34.8(4) . . ?
C3 W1 C10 78.9(5) . . ?
C1 W1 C10 136.7(4) . . ?
C7 W1 C10 58.2(4) . . ?
C8 W1 C10 57.1(4) . . ?
C3 W1 C9 106.0(4) . . ?
C1 W1 C9 151.7(5) . . ?
C7 W1 C9 57.9(4) . . ?
C8 W1 C9 34.6(3) . . ?
C10 W1 C9 33.7(3) . . ?
C3 W1 C4 34.7(5) . . ?
C1 W1 C4 56.0(4) . . ?
C7 W1 C4 104.8(5) . . ?
C8 W1 C4 136.8(4) . . ?
C10 W1 C4 92.3(5) . . ?
C9 W1 C4 125.8(5) . . ?
C3 W1 C2 36.0(5) . . ?
C1 W1 C2 34.9(4) . . ?
C7 W1 C2 157.3(5) . . ?
C8 W1 C2 151.6(5) . . ?
C10 W1 C2 105.2(5) . . ?
C9 W1 C2 118.2(5) . . ?
C4 W1 C2 57.5(5) . . ?
C3 W1 C5 57.0(5) . . ?
C1 W1 C5 33.5(4) . . ?
C7 W1 C5 117.3(5) . . ?
C8 W1 C5 150.6(4) . . ?
C10 W1 C5 125.1(5) . . ?
C9 W1 C5 158.8(4) . . ?
C4 W1 C5 33.0(4) . . ?
C2 W1 C5 56.9(4) . . ?
C3 W1 C6 86.7(6) . . ?
C1 W1 C6 135.2(4) . . ?
C7 W1 C6 35.2(4) . . ?
C8 W1 C6 58.0(4) . . ?
C10 W1 C6 35.5(4) . . ?
C9 W1 C6 57.8(4) . . ?
C4 W1 C6 79.3(4) . . ?
C2 W1 C6 122.2(5) . . ?
C5 W1 C6 105.5(4) . . ?
C3 W1 S1 138.2(3) . . ?
C1 W1 S1 85.5(4) . . ?
C7 W1 S1 79.0(3) . . ?
C8 W1 S1 82.6(3) . . ?
C10 W1 S1 136.1(3) . . ?
C9 W1 S1 115.4(3) . . ?
C4 W1 S1 109.1(5) . . ?
C2 W1 S1 118.7(4) . . ?
C5 W1 S1 81.4(3) . . ?
C6 W1 S1 110.1(4) . . ?
C3 W1 S5 111.2(6) . . ?
C1 W1 S5 85.3(3) . . ?
C7 W1 S5 118.2(4) . . ?
C8 W1 S5 84.7(3) . . ?
C10 W1 S5 107.4(4) . . ?
C9 W1 S5 79.1(3) . . ?
C4 W1 S5 136.9(4) . . ?
C2 W1 S5 80.1(3) . . ?
C5 W1 S5 117.4(3) . . ?
C6 W1 S5 136.7(3) . . ?
S1 W1 S5 82.89(9) . . ?
C5A W2 C3A 58.8(4) . . ?
C5A W2 C4A 35.3(4) . . ?
C3A W2 C4A 35.3(4) . . ?
C5A W2 C10A 106.3(5) . . ?
C3A W2 C10A 138.8(5) . . ?
C4A W2 C10A 109.3(5) . . ?
C5A W2 C6A 141.6(5) . . ?
C3A W2 C6A 143.3(4) . . ?
C4A W2 C6A 135.0(4) . . ?
C10A W2 C6A 35.3(4) . . ?
C5A W2 C9A 90.7(5) . . ?
C3A W2 C9A 103.0(5) . . ?
C4A W2 C9A 77.8(4) . . ?
C10A W2 C9A 36.0(4) . . ?
C6A W2 C9A 58.1(4) . . ?
C5A W2 C1A 33.9(4) . . ?
C3A W2 C1A 58.0(4) . . ?
C4A W2 C1A 57.3(4) . . ?
C10A W2 C1A 132.0(6) . . ?
C6A W2 C1A 158.5(5) . . ?
C9A W2 C1A 124.6(5) . . ?
C5A W2 C8A 110.0(5) . . ?
C3A W2 C8A 88.9(4) . . ?
C4A W2 C8A 81.6(4) . . ?
C10A W2 C8A 58.6(4) . . ?
C6A W2 C8A 57.4(4) . . ?
C9A W2 C8A 34.3(4) . . ?
C1A W2 C8A 138.9(5) . . ?
C5A W2 C7A 143.0(5) . . ?
C3A W2 C7A 108.8(5) . . ?
C4A W2 C7A 113.3(4) . . ?
C10A W2 C7A 57.9(4) . . ?
C6A W2 C7A 34.7(4) . . ?
C9A W2 C7A 56.3(4) . . ?
C1A W2 C7A 166.8(5) . . ?
C8A W2 C7A 33.1(4) . . ?
C5A W2 C2A 57.1(4) . . ?
C3A W2 C2A 35.3(4) . . ?
C4A W2 C2A 57.7(4) . . ?
C10A W2 C2A 163.5(5) . . ?
C6A W2 C2A 161.3(4) . . ?
C9A W2 C2A 135.1(4) . . ?
C1A W2 C2A 33.9(4) . . ?
C8A W2 C2A 123.5(5) . . ?
C7A W2 C2A 134.4(5) . . ?
C5A W2 S5A 91.0(3) . . ?
C3A W2 S5A 134.3(3) . . ?
C4A W2 S5A 126.2(3) . . ?
C10A W2 S5A 78.7(3) . . ?
C6A W2 S5A 81.8(3) . . ?
C9A W2 S5A 111.4(4) . . ?
C1A W2 S5A 77.7(3) . . ?
C8A W2 S5A 135.9(3) . . ?
C7A W2 S5A 115.0(4) . . ?
C2A W2 S5A 100.5(4) . . ?
C5A W2 S1A 132.1(4) . . ?
C3A W2 S1A 92.6(4) . . ?
C4A W2 S1A 127.8(3) . . ?
C10A W2 S1A 118.9(4) . . ?
C6A W2 S1A 84.8(3) . . ?
C9A W2 S1A 135.5(3) . . ?
C1A W2 S1A 99.1(5) . . ?
C8A W2 S1A 106.5(4) . . ?
C7A W2 S1A 79.3(3) . . ?
C2A W2 S1A 77.1(3) . . ?
S5A W2 S1A 83.56(9) . . ?
C2B Au1 C1B 175.5(5) . . ?
C2B Au1 Au2 88.5(3) . . ?
C1B Au1 Au2 92.6(3) . . ?
C2C Au2 C1C 177.7(4) . . ?
C2C Au2 Au1 85.8(3) . . ?
C1C Au2 Au1 96.2(3) . . ?
C11 S1 W1 101.2(3) . . ?
C13 S2 C11 97.5(5) . . ?
C13 S4 C12 97.0(5) . . ?
C12 S5 W1 99.9(3) . . ?
C13A S2A C11A 97.1(5) . . ?
C12A S5A W2 100.1(3) . . ?
C13A S4A C12A 97.0(5) . . ?
C11A S1A W2 100.4(3) . . ?
C5 C1 C2 109.5(11) . . ?
C5 C1 W1 74.7(6) . . ?
C2 C1 W1 73.6(6) . . ?
C5 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
W1 C1 H1 118.2 . . ?
C1 C2 C3 105.1(13) . . ?
C1 C2 W1 71.5(7) . . ?
C3 C2 W1 70.6(7) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 H2 127.5 . . ?
W1 C2 H2 122.3 . . ?
C4 C3 C2 106.1(12) . . ?
C4 C3 W1 73.9(8) . . ?
C2 C3 W1 73.5(7) . . ?
C4 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
W1 C3 H3 117.8 . . ?
C5 C4 C3 109.9(14) . . ?
C5 C4 W1 74.1(6) . . ?
C3 C4 W1 71.4(8) . . ?
C5 C4 H4 125.1 . . ?
C3 C4 H4 125.1 . . ?
W1 C4 H4 121.1 . . ?
C4 C5 C1 109.3(13) . . ?
C4 C5 W1 72.9(7) . . ?
C1 C5 W1 71.8(6) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
W1 C5 H5 121.6 . . ?
C7 C6 C10 105.5(10) . . ?
C7 C6 W1 71.0(6) . . ?
C10 C6 W1 71.5(6) . . ?
C7 C6 H6 127.2 . . ?
C10 C6 H6 127.2 . . ?
W1 C6 H6 122.1 . . ?
C8 C7 C6 108.0(12) . . ?
C8 C7 W1 72.9(7) . . ?
C6 C7 W1 73.8(6) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
W1 C7 H7 119.1 . . ?
C9 C8 C7 108.5(10) . . ?
C9 C8 W1 73.0(6) . . ?
C7 C8 W1 72.2(6) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
W1 C8 H8 120.7 . . ?
C10 C9 C8 108.8(11) . . ?
C10 C9 W1 73.1(6) . . ?
C8 C9 W1 72.4(6) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
W1 C9 H9 120.6 . . ?
C9 C10 C6 109.1(11) . . ?
C9 C10 W1 73.2(6) . . ?
C6 C10 W1 73.0(6) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
W1 C10 H10 120.1 . . ?
C12 C11 S1 121.2(6) . . ?
C12 C11 S2 116.0(7) . . ?
S1 C11 S2 122.6(6) . . ?
C11 C12 S5 123.8(7) . . ?
C11 C12 S4 115.8(6) . . ?
S5 C12 S4 120.0(5) . . ?
S3 C13 S4 123.7(6) . . ?
S3 C13 S2 122.8(5) . . ?
S4 C13 S2 113.5(5) . . ?
C5A C1A C2A 110.2(12) . . ?
C5A C1A W2 71.5(7) . . ?
C2A C1A W2 74.7(7) . . ?
C5A C1A H1A 124.9 . . ?
C2A C1A H1A 124.9 . . ?
W2 C1A H1A 120.5 . . ?
C1A C2A C3A 107.0(11) . . ?
C1A C2A W2 71.3(7) . . ?
C3A C2A W2 69.7(6) . . ?
C1A C2A H2A 126.5 . . ?
C3A C2A H2A 126.5 . . ?
W2 C2A H2A 124.1 . . ?
C4A C3A C2A 106.6(10) . . ?
C4A C3A W2 72.4(6) . . ?
C2A C3A W2 75.0(6) . . ?
C4A C3A H3A 126.7 . . ?
C2A C3A H3A 126.7 . . ?
W2 C3A H3A 118.0 . . ?
C5A C4A C3A 107.9(11) . . ?
C5A C4A W2 71.9(6) . . ?
C3A C4A W2 72.3(6) . . ?
C5A C4A H4A 126.1 . . ?
C3A C4A H4A 126.1 . . ?
W2 C4A H4A 121.5 . . ?
C1A C5A C4A 108.2(12) . . ?
C1A C5A W2 74.6(7) . . ?
C4A C5A W2 72.9(6) . . ?
C1A C5A H5A 125.9 . . ?
C4A C5A H5A 125.9 . . ?
W2 C5A H5A 118.6 . . ?
C7A C6A C10A 107.6(9) . . ?
C7A C6A W2 73.9(6) . . ?
C10A C6A W2 72.1(6) . . ?
C7A C6A H6A 126.2 . . ?
C10A C6A H6A 126.2 . . ?
W2 C6A H6A 119.7 . . ?
C8A C7A C6A 109.9(12) . . ?
C8A C7A W2 72.8(7) . . ?
C6A C7A W2 71.4(5) . . ?
C8A C7A H7A 125.0 . . ?
C6A C7A H7A 125.0 . . ?
W2 C7A H7A 122.4 . . ?
C7A C8A C9A 108.9(12) . . ?
C7A C8A W2 74.1(7) . . ?
C9A C8A W2 72.7(7) . . ?
C7A C8A H8A 125.5 . . ?
C9A C8A H8A 125.5 . . ?
W2 C8A H8A 119.5 . . ?
C8A C9A C10A 108.0(10) . . ?
C8A C9A W2 73.0(7) . . ?
C10A C9A W2 71.3(6) . . ?
C8A C9A H9A 126.0 . . ?
C10A C9A H9A 126.0 . . ?
W2 C9A H9A 121.5 . . ?
C6A C10A C9A 105.5(11) . . ?
C6A C10A W2 72.6(7) . . ?
C9A C10A W2 72.8(7) . . ?
C6A C10A H10A 127.2 . . ?
C9A C10A H10A 127.2 . . ?
W2 C10A H10A 119.5 . . ?
C12A C11A S1A 123.6(7) . . ?
C12A C11A S2A 115.6(7) . . ?
S1A C11A S2A 120.7(5) . . ?
C11A C12A S5A 122.6(7) . . ?
C11A C12A S4A 116.9(7) . . ?
S5A C12A S4A 119.9(6) . . ?
S3A C13A S4A 124.6(6) . . ?
S3A C13A S2A 122.0(6) . . ?
S4A C13A S2A 113.3(5) . . ?
N1B C1B Au1 177.9(11) . . ?
N2B C2B Au1 174.8(12) . . ?
N1C C1C Au2 179.4(11) . . ?
N2C C2C Au2 178.2(12) . . ?
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 C3 2.293(13) . ?
W1 C1 2.304(9) . ?
W1 C7 2.307(11) . ?
W1 C8 2.316(9) . ?
W1 C10 2.322(9) . ?
W1 C9 2.323(9) . ?
W1 C4 2.326(11) . ?
W1 C2 2.332(12) . ?
W1 C5 2.340(10) . ?
W1 C6 2.343(9) . ?
W1 S1 2.423(3) . ?
W1 S5 2.427(2) . ?
W2 C5A 2.290(10) . ?
W2 C3A 2.301(10) . ?
W2 C4A 2.303(9) . ?
W2 C10A 2.305(12) . ?
W2 C6A 2.312(9) . ?
W2 C9A 2.325(11) . ?
W2 C1A 2.328(11) . ?
W2 C8A 2.328(11) . ?
W2 C7A 2.343(10) . ?
W2 C2A 2.370(11) . ?
W2 S5A 2.425(2) . ?
W2 S1A 2.426(3) . ?
Au1 C2B 1.983(15) . ?
Au1 C1B 1.997(14) . ?
Au1 Au2 3.2870(6) . ?
Au2 C2C 1.979(15) . ?
Au2 C1C 1.997(15) . ?
S1 C11 1.717(10) . ?
S2 C13 1.731(10) . ?
S2 C11 1.737(8) . ?
S3 C13 1.646(9) . ?
S4 C13 1.728(9) . ?
S4 C12 1.756(9) . ?
S5 C12 1.719(8) . ?
S2A C13A 1.741(10) . ?
S2A C11A 1.742(9) . ?
S5A C12A 1.732(9) . ?
S4A C13A 1.717(10) . ?
S4A C12A 1.741(9) . ?
S1A C11A 1.718(9) . ?
S3A C13A 1.647(10) . ?
N1B C1B 1.160(13) . ?
N2B C2B 1.141(14) . ?
N1C C1C 1.143(15) . ?
N2C C2C 1.118(15) . ?
C1 C5 1.338(15) . ?
C1 C2 1.389(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.429(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.326(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.407(16) . ?
C6 C10 1.423(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.347(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.364(12) . ?
C1A C5A 1.347(17) . ?
C1A C2A 1.371(17) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.419(15) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.396(15) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.392(14) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C6A C7A 1.389(15) . ?
C6A C10A 1.398(16) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.332(15) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.373(16) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.430(16) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.348(12) . ?
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
C2B Au1 Au2 C2C 99.1(4) . . . . ?
C1B Au1 Au2 C2C -85.3(5) . . . . ?
C2B Au1 Au2 C1C -79.8(5) . . . . ?
C1B Au1 Au2 C1C 95.9(5) . . . . ?
C3 W1 S1 C11 -87.3(10) . . . . ?
C1 W1 S1 C11 -59.0(4) . . . . ?
C7 W1 S1 C11 147.4(5) . . . . ?
C8 W1 S1 C11 112.3(4) . . . . ?
C10 W1 S1 C11 134.6(6) . . . . ?
C9 W1 S1 C11 101.2(4) . . . . ?
C4 W1 S1 C11 -110.6(5) . . . . ?
C2 W1 S1 C11 -47.8(5) . . . . ?
C5 W1 S1 C11 -92.4(4) . . . . ?
C6 W1 S1 C11 164.2(4) . . . . ?
S5 W1 S1 C11 26.8(3) . . . . ?
C3 W1 S5 C12 112.5(5) . . . . ?
C1 W1 S5 C12 59.4(5) . . . . ?
C7 W1 S5 C12 -100.2(5) . . . . ?
C8 W1 S5 C12 -109.9(4) . . . . ?
C10 W1 S5 C12 -162.9(4) . . . . ?
C9 W1 S5 C12 -144.4(4) . . . . ?
C4 W1 S5 C12 83.8(8) . . . . ?
C2 W1 S5 C12 94.2(5) . . . . ?
C5 W1 S5 C12 49.7(5) . . . . ?
C6 W1 S5 C12 -138.7(6) . . . . ?
S1 W1 S5 C12 -26.7(3) . . . . ?
C5A W2 S5A C12A 107.0(4) . . . . ?
C3A W2 S5A C12A 62.1(5) . . . . ?
C4A W2 S5A C12A 107.7(5) . . . . ?
C10A W2 S5A C12A -146.5(5) . . . . ?
C6A W2 S5A C12A -110.9(4) . . . . ?
C9A W2 S5A C12A -161.9(4) . . . . ?
C1A W2 S5A C12A 75.5(5) . . . . ?
C8A W2 S5A C12A -132.4(6) . . . . ?
C7A W2 S5A C12A -100.3(5) . . . . ?
C2A W2 S5A C12A 50.3(4) . . . . ?
S1A W2 S5A C12A -25.3(3) . . . . ?
C5A W2 S1A C11A -60.8(5) . . . . ?
C3A W2 S1A C11A -109.7(5) . . . . ?
C4A W2 S1A C11A -107.0(5) . . . . ?
C10A W2 S1A C11A 97.9(5) . . . . ?
C6A W2 S1A C11A 107.0(5) . . . . ?
C9A W2 S1A C11A 138.8(7) . . . . ?
C1A W2 S1A C11A -51.7(5) . . . . ?
C8A W2 S1A C11A 160.8(4) . . . . ?
C7A W2 S1A C11A 141.6(5) . . . . ?
C2A W2 S1A C11A -77.7(5) . . . . ?
S5A W2 S1A C11A 24.7(3) . . . . ?
C3 W1 C1 C5 77.1(9) . . . . ?
C7 W1 C1 C5 -21.7(14) . . . . ?
C8 W1 C1 C5 -117.4(17) . . . . ?
C10 W1 C1 C5 85.2(12) . . . . ?
C9 W1 C1 C5 139.3(10) . . . . ?
C4 W1 C1 C5 35.6(9) . . . . ?
C2 W1 C1 C5 116.2(11) . . . . ?
C6 W1 C1 C5 33.2(13) . . . . ?
S1 W1 C1 C5 -81.1(8) . . . . ?
S5 W1 C1 C5 -164.3(9) . . . . ?
C3 W1 C1 C2 -39.1(8) . . . . ?
C7 W1 C1 C2 -137.9(10) . . . . ?
C8 W1 C1 C2 126.5(18) . . . . ?
C10 W1 C1 C2 -31.0(11) . . . . ?
C9 W1 C1 C2 23.1(12) . . . . ?
C4 W1 C1 C2 -80.6(9) . . . . ?
C5 W1 C1 C2 -116.2(11) . . . . ?
C6 W1 C1 C2 -83.0(11) . . . . ?
S1 W1 C1 C2 162.7(8) . . . . ?
S5 W1 C1 C2 79.5(8) . . . . ?
C5 C1 C2 C3 -3.7(12) . . . . ?
W1 C1 C2 C3 63.0(8) . . . . ?
C5 C1 C2 W1 -66.7(8) . . . . ?
C3 W1 C2 C1 114.1(11) . . . . ?
C7 W1 C2 C1 118.4(13) . . . . ?
C8 W1 C2 C1 -154.5(8) . . . . ?
C10 W1 C2 C1 158.6(7) . . . . ?
C9 W1 C2 C1 -167.8(7) . . . . ?
C4 W1 C2 C1 75.7(8) . . . . ?
C5 W1 C2 C1 36.2(7) . . . . ?
C6 W1 C2 C1 124.3(8) . . . . ?
S1 W1 C2 C1 -19.7(9) . . . . ?
S5 W1 C2 C1 -95.9(7) . . . . ?
C1 W1 C2 C3 -114.1(11) . . . . ?
C7 W1 C2 C3 4.3(18) . . . . ?
C8 W1 C2 C3 91.4(11) . . . . ?
C10 W1 C2 C3 44.4(10) . . . . ?
C9 W1 C2 C3 78.1(9) . . . . ?
C4 W1 C2 C3 -38.5(7) . . . . ?
C5 W1 C2 C3 -77.9(8) . . . . ?
C6 W1 C2 C3 10.1(11) . . . . ?
S1 W1 C2 C3 -133.9(9) . . . . ?
S5 W1 C2 C3 149.9(10) . . . . ?
C1 C2 C3 C4 3.6(13) . . . . ?
W1 C2 C3 C4 67.3(9) . . . . ?
C1 C2 C3 W1 -63.7(7) . . . . ?
C1 W1 C3 C4 -74.9(8) . . . . ?
C7 W1 C3 C4 69.2(10) . . . . ?
C8 W1 C3 C4 110.4(9) . . . . ?
C10 W1 C3 C4 110.8(11) . . . . ?
C9 W1 C3 C4 131.0(9) . . . . ?
C2 W1 C3 C4 -112.7(11) . . . . ?
C5 W1 C3 C4 -35.0(7) . . . . ?
C6 W1 C3 C4 75.9(11) . . . . ?
S1 W1 C3 C4 -41.1(16) . . . . ?
S5 W1 C3 C4 -144.7(9) . . . . ?
C1 W1 C3 C2 37.8(7) . . . . ?
C7 W1 C3 C2 -178.1(8) . . . . ?
C8 W1 C3 C2 -136.9(8) . . . . ?
C10 W1 C3 C2 -136.5(10) . . . . ?
C9 W1 C3 C2 -116.3(8) . . . . ?
C4 W1 C3 C2 112.7(11) . . . . ?
C5 W1 C3 C2 77.7(8) . . . . ?
C6 W1 C3 C2 -171.4(9) . . . . ?
S1 W1 C3 C2 71.7(14) . . . . ?
S5 W1 C3 C2 -32.0(9) . . . . ?
C2 C3 C4 C5 -2.4(15) . . . . ?
W1 C3 C4 C5 64.6(9) . . . . ?
C2 C3 C4 W1 -67.0(8) . . . . ?
C3 W1 C4 C5 -118.0(14) . . . . ?
C1 W1 C4 C5 -36.1(8) . . . . ?
C7 W1 C4 C5 117.7(9) . . . . ?
C8 W1 C4 C5 134.2(8) . . . . ?
C10 W1 C4 C5 175.4(10) . . . . ?
C9 W1 C4 C5 178.6(8) . . . . ?
C2 W1 C4 C5 -78.0(9) . . . . ?
C6 W1 C4 C5 142.2(11) . . . . ?
S1 W1 C4 C5 34.4(11) . . . . ?
S5 W1 C4 C5 -65.9(14) . . . . ?
C1 W1 C4 C3 81.9(10) . . . . ?
C7 W1 C4 C3 -124.3(10) . . . . ?
C8 W1 C4 C3 -107.8(11) . . . . ?
C10 W1 C4 C3 -66.6(11) . . . . ?
C9 W1 C4 C3 -63.5(11) . . . . ?
C2 W1 C4 C3 40.0(8) . . . . ?
C5 W1 C4 C3 118.0(14) . . . . ?
C6 W1 C4 C3 -99.8(12) . . . . ?
S1 W1 C4 C3 152.4(10) . . . . ?
S5 W1 C4 C3 52.1(14) . . . . ?
C3 C4 C5 C1 0.1(14) . . . . ?
W1 C4 C5 C1 63.0(8) . . . . ?
C3 C4 C5 W1 -62.9(9) . . . . ?
C2 C1 C5 C4 2.3(13) . . . . ?
W1 C1 C5 C4 -63.7(8) . . . . ?
C2 C1 C5 W1 66.0(7) . . . . ?
C3 W1 C5 C4 36.8(10) . . . . ?
C1 W1 C5 C4 117.7(14) . . . . ?
C7 W1 C5 C4 -74.5(11) . . . . ?
C8 W1 C5 C4 -89.6(12) . . . . ?
C10 W1 C5 C4 -5.6(12) . . . . ?
C9 W1 C5 C4 -3.2(18) . . . . ?
C2 W1 C5 C4 80.0(10) . . . . ?
C6 W1 C5 C4 -38.7(12) . . . . ?
S1 W1 C5 C4 -147.3(11) . . . . ?
S5 W1 C5 C4 135.4(10) . . . . ?
C3 W1 C5 C1 -81.0(10) . . . . ?
C7 W1 C5 C1 167.8(8) . . . . ?
C8 W1 C5 C1 152.6(8) . . . . ?
C10 W1 C5 C1 -123.4(9) . . . . ?
C9 W1 C5 C1 -121.0(12) . . . . ?
C4 W1 C5 C1 -117.7(14) . . . . ?
C2 W1 C5 C1 -37.7(8) . . . . ?
C6 W1 C5 C1 -156.4(9) . . . . ?
S1 W1 C5 C1 95.0(9) . . . . ?
S5 W1 C5 C1 17.7(10) . . . . ?
C3 W1 C6 C7 -170.1(9) . . . . ?
C1 W1 C6 C7 -134.0(8) . . . . ?
C8 W1 C6 C7 37.5(7) . . . . ?
C10 W1 C6 C7 114.5(10) . . . . ?
C9 W1 C6 C7 78.6(8) . . . . ?
C4 W1 C6 C7 -136.0(10) . . . . ?
C2 W1 C6 C7 -176.1(8) . . . . ?
C5 W1 C6 C7 -115.7(8) . . . . ?
S1 W1 C6 C7 -29.4(8) . . . . ?
S5 W1 C6 C7 72.0(10) . . . . ?
C3 W1 C6 C10 75.4(8) . . . . ?
C1 W1 C6 C10 111.6(8) . . . . ?
C7 W1 C6 C10 -114.5(10) . . . . ?
C8 W1 C6 C10 -76.9(7) . . . . ?
C9 W1 C6 C10 -35.8(6) . . . . ?
C4 W1 C6 C10 109.6(9) . . . . ?
C2 W1 C6 C10 69.5(8) . . . . ?
C5 W1 C6 C10 129.8(7) . . . . ?
S1 W1 C6 C10 -143.9(6) . . . . ?
S5 W1 C6 C10 -42.5(10) . . . . ?
C10 C6 C7 C8 -1.8(11) . . . . ?
W1 C6 C7 C8 -65.4(7) . . . . ?
C10 C6 C7 W1 63.6(7) . . . . ?
C3 W1 C7 C8 126.8(8) . . . . ?
C1 W1 C7 C8 -153.7(8) . . . . ?
C10 W1 C7 C8 76.8(7) . . . . ?
C9 W1 C7 C8 36.8(6) . . . . ?
C4 W1 C7 C8 160.1(8) . . . . ?
C2 W1 C7 C8 123.8(12) . . . . ?
C5 W1 C7 C8 -167.0(7) . . . . ?
C6 W1 C7 C8 115.2(11) . . . . ?
S1 W1 C7 C8 -92.8(7) . . . . ?
S5 W1 C7 C8 -17.1(8) . . . . ?
C3 W1 C7 C6 11.5(10) . . . . ?
C1 W1 C7 C6 91.1(10) . . . . ?
C8 W1 C7 C6 -115.2(10) . . . . ?
C10 W1 C7 C6 -38.4(6) . . . . ?
C9 W1 C7 C6 -78.4(7) . . . . ?
C4 W1 C7 C6 44.9(9) . . . . ?
C2 W1 C7 C6 8.6(16) . . . . ?
C5 W1 C7 C6 77.8(8) . . . . ?
S1 W1 C7 C6 152.0(8) . . . . ?
S5 W1 C7 C6 -132.3(7) . . . . ?
C6 C7 C8 C9 1.5(12) . . . . ?
W1 C7 C8 C9 -64.5(7) . . . . ?
C6 C7 C8 W1 66.0(7) . . . . ?
C3 W1 C8 C9 36.7(12) . . . . ?
C1 W1 C8 C9 -125.6(17) . . . . ?
C7 W1 C8 C9 116.5(10) . . . . ?
C10 W1 C8 C9 36.2(7) . . . . ?
C4 W1 C8 C9 87.8(11) . . . . ?
C2 W1 C8 C9 -20.9(13) . . . . ?
C5 W1 C8 C9 140.6(9) . . . . ?
C6 W1 C8 C9 78.5(7) . . . . ?
S1 W1 C8 C9 -162.1(7) . . . . ?
S5 W1 C8 C9 -78.6(7) . . . . ?
C3 W1 C8 C7 -79.8(12) . . . . ?
C1 W1 C8 C7 117.9(18) . . . . ?
C10 W1 C8 C7 -80.3(8) . . . . ?
C9 W1 C8 C7 -116.5(10) . . . . ?
C4 W1 C8 C7 -28.7(12) . . . . ?
C2 W1 C8 C7 -137.5(11) . . . . ?
C5 W1 C8 C7 24.0(12) . . . . ?
C6 W1 C8 C7 -38.0(7) . . . . ?
S1 W1 C8 C7 81.4(7) . . . . ?
S5 W1 C8 C7 164.9(7) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
W1 C8 C9 C10 -64.5(7) . . . . ?
C7 C8 C9 W1 64.0(7) . . . . ?
C3 W1 C9 C10 -37.7(10) . . . . ?
C1 W1 C9 C10 -89.1(11) . . . . ?
C7 W1 C9 C10 79.7(8) . . . . ?
C8 W1 C9 C10 116.7(11) . . . . ?
C4 W1 C9 C10 -5.7(11) . . . . ?
C2 W1 C9 C10 -74.4(9) . . . . ?
C5 W1 C9 C10 -3.5(16) . . . . ?
C6 W1 C9 C10 37.8(7) . . . . ?
S1 W1 C9 C10 136.5(7) . . . . ?
S5 W1 C9 C10 -146.8(8) . . . . ?
C3 W1 C9 C8 -154.4(9) . . . . ?
C1 W1 C9 C8 154.1(8) . . . . ?
C7 W1 C9 C8 -37.1(6) . . . . ?
C10 W1 C9 C8 -116.7(11) . . . . ?
C4 W1 C9 C8 -122.4(9) . . . . ?
C2 W1 C9 C8 168.9(7) . . . . ?
C5 W1 C9 C8 -120.3(12) . . . . ?
C6 W1 C9 C8 -79.0(8) . . . . ?
S1 W1 C9 C8 19.8(7) . . . . ?
S5 W1 C9 C8 96.4(7) . . . . ?
C8 C9 C10 C6 -0.6(12) . . . . ?
W1 C9 C10 C6 -64.7(7) . . . . ?
C8 C9 C10 W1 64.1(7) . . . . ?
C7 C6 C10 C9 1.5(11) . . . . ?
W1 C6 C10 C9 64.8(7) . . . . ?
C7 C6 C10 W1 -63.3(7) . . . . ?
C3 W1 C10 C9 143.2(10) . . . . ?
C1 W1 C10 C9 136.2(7) . . . . ?
C7 W1 C10 C9 -78.6(8) . . . . ?
C8 W1 C10 C9 -37.1(7) . . . . ?
C4 W1 C10 C9 175.4(9) . . . . ?
C2 W1 C10 C9 118.5(8) . . . . ?
C5 W1 C10 C9 178.4(7) . . . . ?
C6 W1 C10 C9 -116.7(10) . . . . ?
S1 W1 C10 C9 -63.7(10) . . . . ?
S5 W1 C10 C9 34.3(8) . . . . ?
C3 W1 C10 C6 -100.0(9) . . . . ?
C1 W1 C10 C6 -107.1(8) . . . . ?
C7 W1 C10 C6 38.1(7) . . . . ?
C8 W1 C10 C6 79.6(8) . . . . ?
C9 W1 C10 C6 116.7(10) . . . . ?
C4 W1 C10 C6 -67.9(9) . . . . ?
C2 W1 C10 C6 -124.8(7) . . . . ?
C5 W1 C10 C6 -64.8(8) . . . . ?
S1 W1 C10 C6 53.0(9) . . . . ?
S5 W1 C10 C6 151.0(7) . . . . ?
W1 S1 C11 C12 -22.9(8) . . . . ?
W1 S1 C11 S2 162.2(5) . . . . ?
C13 S2 C11 C12 -3.5(8) . . . . ?
C13 S2 C11 S1 171.6(6) . . . . ?
S1 C11 C12 S5 -1.1(11) . . . . ?
S2 C11 C12 S5 174.1(5) . . . . ?
S1 C11 C12 S4 -174.0(5) . . . . ?
S2 C11 C12 S4 1.2(9) . . . . ?
W1 S5 C12 C11 24.3(8) . . . . ?
W1 S5 C12 S4 -163.1(4) . . . . ?
C13 S4 C12 C11 1.7(7) . . . . ?
C13 S4 C12 S5 -171.4(5) . . . . ?
C12 S4 C13 S3 177.7(6) . . . . ?
C12 S4 C13 S2 -4.0(5) . . . . ?
C11 S2 C13 S3 -177.2(6) . . . . ?
C11 S2 C13 S4 4.5(5) . . . . ?
C3A W2 C1A C5A -80.5(8) . . . . ?
C4A W2 C1A C5A -38.5(7) . . . . ?
C10A W2 C1A C5A 48.6(10) . . . . ?
C6A W2 C1A C5A 93.2(13) . . . . ?
C9A W2 C1A C5A 3.2(11) . . . . ?
C8A W2 C1A C5A -39.4(14) . . . . ?
C7A W2 C1A C5A -86(3) . . . . ?
C2A W2 C1A C5A -118.0(11) . . . . ?
S5A W2 C1A C5A 110.8(9) . . . . ?
S1A W2 C1A C5A -167.9(8) . . . . ?
C5A W2 C1A C2A 118.0(11) . . . . ?
C3A W2 C1A C2A 37.4(7) . . . . ?
C4A W2 C1A C2A 79.5(8) . . . . ?
C10A W2 C1A C2A 166.6(8) . . . . ?
C6A W2 C1A C2A -148.9(11) . . . . ?
C9A W2 C1A C2A 121.2(10) . . . . ?
C8A W2 C1A C2A 78.6(12) . . . . ?
C7A W2 C1A C2A 32(3) . . . . ?
S5A W2 C1A C2A -131.2(8) . . . . ?
S1A W2 C1A C2A -49.9(8) . . . . ?
C5A C1A C2A C3A 2.3(13) . . . . ?
W2 C1A C2A C3A -60.9(8) . . . . ?
C5A C1A C2A W2 63.2(8) . . . . ?
C5A W2 C2A C1A -35.9(7) . . . . ?
C3A W2 C2A C1A -117.0(10) . . . . ?
C4A W2 C2A C1A -78.1(8) . . . . ?
C10A W2 C2A C1A -37(2) . . . . ?
C6A W2 C2A C1A 143.9(12) . . . . ?
C9A W2 C2A C1A -87.0(11) . . . . ?
C8A W2 C2A C1A -129.4(9) . . . . ?
C7A W2 C2A C1A -170.2(8) . . . . ?
S5A W2 C2A C1A 48.4(8) . . . . ?
S1A W2 C2A C1A 129.2(8) . . . . ?
C5A W2 C2A C3A 81.1(7) . . . . ?
C4A W2 C2A C3A 38.9(6) . . . . ?
C10A W2 C2A C3A 79.7(19) . . . . ?
C6A W2 C2A C3A -99.1(13) . . . . ?
C9A W2 C2A C3A 30.0(11) . . . . ?
C1A W2 C2A C3A 117.0(10) . . . . ?
C8A W2 C2A C3A -12.4(10) . . . . ?
C7A W2 C2A C3A -53.2(9) . . . . ?
S5A W2 C2A C3A 165.3(7) . . . . ?
S1A W2 C2A C3A -113.8(8) . . . . ?
C1A C2A C3A C4A -4.1(12) . . . . ?
W2 C2A C3A C4A -66.1(7) . . . . ?
C1A C2A C3A W2 62.0(8) . . . . ?
C5A W2 C3A C4A 37.2(7) . . . . ?
C10A W2 C3A C4A -41.6(10) . . . . ?
C6A W2 C3A C4A -98.8(9) . . . . ?
C9A W2 C3A C4A -45.5(8) . . . . ?
C1A W2 C3A C4A 77.3(8) . . . . ?
C8A W2 C3A C4A -77.1(8) . . . . ?
C7A W2 C3A C4A -104.0(7) . . . . ?
C2A W2 C3A C4A 113.2(10) . . . . ?
S5A W2 C3A C4A 92.9(8) . . . . ?
S1A W2 C3A C4A 176.4(7) . . . . ?
C5A W2 C3A C2A -76.0(7) . . . . ?
C4A W2 C3A C2A -113.2(10) . . . . ?
C10A W2 C3A C2A -154.8(8) . . . . ?
C6A W2 C3A C2A 147.9(8) . . . . ?
C9A W2 C3A C2A -158.8(8) . . . . ?
C1A W2 C3A C2A -35.9(7) . . . . ?
C8A W2 C3A C2A 169.7(8) . . . . ?
C7A W2 C3A C2A 142.8(7) . . . . ?
S5A W2 C3A C2A -20.3(10) . . . . ?
S1A W2 C3A C2A 63.2(7) . . . . ?
C2A C3A C4A C5A 4.3(11) . . . . ?
W2 C3A C4A C5A -63.5(7) . . . . ?
C2A C3A C4A W2 67.8(7) . . . . ?
C3A W2 C4A C5A 116.3(10) . . . . ?
C10A W2 C4A C5A -91.2(8) . . . . ?
C6A W2 C4A C5A -120.3(9) . . . . ?
C9A W2 C4A C5A -109.0(9) . . . . ?
C1A W2 C4A C5A 36.9(8) . . . . ?
C8A W2 C4A C5A -143.7(9) . . . . ?
C7A W2 C4A C5A -153.7(8) . . . . ?
C2A W2 C4A C5A 77.4(8) . . . . ?
S5A W2 C4A C5A -1.3(9) . . . . ?
S1A W2 C4A C5A 111.8(8) . . . . ?
C5A W2 C4A C3A -116.3(10) . . . . ?
C10A W2 C4A C3A 152.4(7) . . . . ?
C6A W2 C4A C3A 123.4(8) . . . . ?
C9A W2 C4A C3A 134.6(9) . . . . ?
C1A W2 C4A C3A -79.4(8) . . . . ?
C8A W2 C4A C3A 100.0(8) . . . . ?
C7A W2 C4A C3A 90.0(8) . . . . ?
C2A W2 C4A C3A -38.9(7) . . . . ?
S5A W2 C4A C3A -117.7(7) . . . . ?
S1A W2 C4A C3A -4.5(9) . . . . ?
C2A C1A C5A C4A 0.4(12) . . . . ?
W2 C1A C5A C4A 65.6(7) . . . . ?
C2A C1A C5A W2 -65.2(8) . . . . ?
C3A C4A C5A C1A -3.0(12) . . . . ?
W2 C4A C5A C1A -66.8(7) . . . . ?
C3A C4A C5A W2 63.8(7) . . . . ?
C3A W2 C5A C1A 77.8(9) . . . . ?
C4A W2 C5A C1A 115.1(11) . . . . ?
C10A W2 C5A C1A -144.5(9) . . . . ?
C6A W2 C5A C1A -144.0(8) . . . . ?
C9A W2 C5A C1A -177.3(10) . . . . ?
C8A W2 C5A C1A 153.6(9) . . . . ?
C7A W2 C5A C1A 157.7(9) . . . . ?
C2A W2 C5A C1A 35.9(8) . . . . ?
S5A W2 C5A C1A -66.0(9) . . . . ?
S1A W2 C5A C1A 16.2(10) . . . . ?
C3A W2 C5A C4A -37.3(7) . . . . ?
C10A W2 C5A C4A 100.4(8) . . . . ?
C6A W2 C5A C4A 100.9(8) . . . . ?
C9A W2 C5A C4A 67.6(9) . . . . ?
C1A W2 C5A C4A -115.1(11) . . . . ?
C8A W2 C5A C4A 38.5(9) . . . . ?
C7A W2 C5A C4A 42.6(11) . . . . ?
C2A W2 C5A C4A -79.2(8) . . . . ?
S5A W2 C5A C4A 178.9(8) . . . . ?
S1A W2 C5A C4A -98.9(8) . . . . ?
C5A W2 C6A C7A -115.9(10) . . . . ?
C3A W2 C6A C7A -8.6(12) . . . . ?
C4A W2 C6A C7A -62.5(11) . . . . ?
C10A W2 C6A C7A -115.1(9) . . . . ?
C9A W2 C6A C7A -75.5(8) . . . . ?
C1A W2 C6A C7A -179.6(13) . . . . ?
C8A W2 C6A C7A -34.7(7) . . . . ?
C2A W2 C6A C7A 64.4(15) . . . . ?
S5A W2 C6A C7A 163.0(7) . . . . ?
S1A W2 C6A C7A 78.8(7) . . . . ?
C5A W2 C6A C10A -0.8(10) . . . . ?
C3A W2 C6A C10A 106.5(10) . . . . ?
C4A W2 C6A C10A 52.6(10) . . . . ?
C9A W2 C6A C10A 39.6(6) . . . . ?
C1A W2 C6A C10A -64.5(15) . . . . ?
C8A W2 C6A C10A 80.4(7) . . . . ?
C7A W2 C6A C10A 115.1(9) . . . . ?
C2A W2 C6A C10A 179.4(13) . . . . ?
S5A W2 C6A C10A -82.0(7) . . . . ?
S1A W2 C6A C10A -166.2(7) . . . . ?
C10A C6A C7A C8A -1.7(13) . . . . ?
W2 C6A C7A C8A 63.0(9) . . . . ?
C10A C6A C7A W2 -64.7(7) . . . . ?
C5A W2 C7A C8A -7.0(13) . . . . ?
C3A W2 C7A C8A 55.9(10) . . . . ?
C4A W2 C7A C8A 18.2(10) . . . . ?
C10A W2 C7A C8A -80.6(9) . . . . ?
C6A W2 C7A C8A -118.7(12) . . . . ?
C9A W2 C7A C8A -37.5(8) . . . . ?
C1A W2 C7A C8A 61(3) . . . . ?
C2A W2 C7A C8A 85.2(10) . . . . ?
S5A W2 C7A C8A -137.4(8) . . . . ?
S1A W2 C7A C8A 145.0(9) . . . . ?
C5A W2 C7A C6A 111.8(9) . . . . ?
C3A W2 C7A C6A 174.6(7) . . . . ?
C4A W2 C7A C6A 137.0(7) . . . . ?
C10A W2 C7A C6A 38.1(6) . . . . ?
C9A W2 C7A C6A 81.3(8) . . . . ?
C8A W2 C7A C6A 118.7(12) . . . . ?
C2A W2 C7A C6A -156.1(7) . . . . ?
S5A W2 C7A C6A -18.6(8) . . . . ?
S1A W2 C7A C6A -96.3(7) . . . . ?
C6A C7A C8A C9A 2.7(14) . . . . ?
W2 C7A C8A C9A 64.9(8) . . . . ?
C6A C7A C8A W2 -62.1(8) . . . . ?
C5A W2 C8A C7A 175.6(8) . . . . ?
C3A W2 C8A C7A -128.4(9) . . . . ?
C4A W2 C8A C7A -163.1(10) . . . . ?
C10A W2 C8A C7A 78.2(9) . . . . ?
C6A W2 C8A C7A 36.4(8) . . . . ?
C9A W2 C8A C7A 116.2(12) . . . . ?
C1A W2 C8A C7A -162.3(10) . . . . ?
C2A W2 C8A C7A -121.3(9) . . . . ?
S5A W2 C8A C7A 61.9(11) . . . . ?
S1A W2 C8A C7A -36.0(9) . . . . ?
C5A W2 C8A C9A 59.3(8) . . . . ?
C3A W2 C8A C9A 115.4(8) . . . . ?
C4A W2 C8A C9A 80.7(8) . . . . ?
C10A W2 C8A C9A -38.1(7) . . . . ?
C6A W2 C8A C9A -79.9(8) . . . . ?
C1A W2 C8A C9A 81.5(11) . . . . ?
C7A W2 C8A C9A -116.2(12) . . . . ?
C2A W2 C8A C9A 122.5(8) . . . . ?
S5A W2 C8A C9A -54.3(10) . . . . ?
S1A W2 C8A C9A -152.3(7) . . . . ?
C7A C8A C9A C10A -2.6(13) . . . . ?
W2 C8A C9A C10A 63.1(8) . . . . ?
C7A C8A C9A W2 -65.7(9) . . . . ?
C5A W2 C9A C8A -126.1(8) . . . . ?
C3A W2 C9A C8A -68.0(8) . . . . ?
C4A W2 C9A C8A -93.0(9) . . . . ?
C10A W2 C9A C8A 116.4(10) . . . . ?
C6A W2 C9A C8A 77.7(7) . . . . ?
C1A W2 C9A C8A -127.9(8) . . . . ?
C7A W2 C9A C8A 36.1(7) . . . . ?
C2A W2 C9A C8A -85.3(9) . . . . ?
S5A W2 C9A C8A 142.6(7) . . . . ?
S1A W2 C9A C8A 39.5(11) . . . . ?
C5A W2 C9A C10A 117.5(8) . . . . ?
C3A W2 C9A C10A 175.6(8) . . . . ?
C4A W2 C9A C10A 150.6(9) . . . . ?
C6A W2 C9A C10A -38.7(7) . . . . ?
C1A W2 C9A C10A 115.7(8) . . . . ?
C8A W2 C9A C10A -116.4(10) . . . . ?
C7A W2 C9A C10A -80.3(7) . . . . ?
C2A W2 C9A C10A 158.3(8) . . . . ?
S5A W2 C9A C10A 26.2(8) . . . . ?
S1A W2 C9A C10A -76.8(10) . . . . ?
C7A C6A C10A C9A 0.1(12) . . . . ?
W2 C6A C10A C9A -65.8(7) . . . . ?
C7A C6A C10A W2 65.9(8) . . . . ?
C8A C9A C10A C6A 1.5(12) . . . . ?
W2 C9A C10A C6A 65.7(7) . . . . ?
C8A C9A C10A W2 -64.2(8) . . . . ?
C5A W2 C10A C6A 179.5(7) . . . . ?
C3A W2 C10A C6A -119.5(8) . . . . ?
C4A W2 C10A C6A -143.5(7) . . . . ?
C9A W2 C10A C6A -113.0(9) . . . . ?
C1A W2 C10A C6A 153.6(7) . . . . ?
C8A W2 C10A C6A -76.7(7) . . . . ?
C7A W2 C10A C6A -37.5(6) . . . . ?
C2A W2 C10A C6A -179.4(14) . . . . ?
S5A W2 C10A C6A 91.8(7) . . . . ?
S1A W2 C10A C6A 15.8(7) . . . . ?
C5A W2 C10A C9A -67.5(9) . . . . ?
C3A W2 C10A C9A -6.5(11) . . . . ?
C4A W2 C10A C9A -30.5(9) . . . . ?
C6A W2 C10A C9A 113.0(9) . . . . ?
C1A W2 C10A C9A -93.4(8) . . . . ?
C8A W2 C10A C9A 36.3(6) . . . . ?
C7A W2 C10A C9A 75.5(7) . . . . ?
C2A W2 C10A C9A -66.3(17) . . . . ?
S5A W2 C10A C9A -155.2(8) . . . . ?
S1A W2 C10A C9A 128.8(7) . . . . ?
W2 S1A C11A C12A -20.8(8) . . . . ?
W2 S1A C11A S2A 163.5(5) . . . . ?
C13A S2A C11A C12A -2.3(7) . . . . ?
C13A S2A C11A S1A 173.8(6) . . . . ?
S1A C11A C12A S5A -1.9(11) . . . . ?
S2A C11A C12A S5A 174.0(5) . . . . ?
S1A C11A C12A S4A -173.2(5) . . . . ?
S2A C11A C12A S4A 2.7(9) . . . . ?
W2 S5A C12A C11A 23.4(7) . . . . ?
W2 S5A C12A S4A -165.6(4) . . . . ?
C13A S4A C12A C11A -1.7(7) . . . . ?
C13A S4A C12A S5A -173.2(5) . . . . ?
C12A S4A C13A S3A 177.1(6) . . . . ?
C12A S4A C13A S2A 0.1(6) . . . . ?
C11A S2A C13A S3A -176.1(6) . . . . ?
C11A S2A C13A S4A 1.1(6) . . . . ?
