#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001532.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_4001532
loop_
_publ_author_name
'Yuan, Min'
'Ülgüt, Burak'
'McGuire, Michael'
'Takada, Kazutake'
'DiSalvo, Francis J.'
'Lee, Stephen'
'Abruña, Héctor'
_publ_section_title
;
 W6S8Inorganic Clusters with Organic TTF Derivative Ligands:  in
 Pursuit of Multidimensional Conductive Networks
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4296
_journal_paper_doi               10.1021/cm0600071
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C124 H66 O10 P6 S56 W6'
_chemical_formula_weight         4800.05
_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                106.185(2)
_cell_angle_beta                 101.500(2)
_cell_angle_gamma                112.613(2)
_cell_formula_units_Z            1
_cell_length_a                   16.8243(13)
_cell_length_b                   17.4251(13)
_cell_length_c                   18.9027(14)
_cell_measurement_temperature    173(2)
_cell_volume                     4609.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    Cerius2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       'ω 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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23977
_diffrn_reflns_theta_full        22.03
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    4.461
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.5542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.812
_refine_diff_density_min         -3.910
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          3.526
_refine_ls_shift/su_mean         0.102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                6132
_reflns_number_total             11179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0600071si20060102_105113.cif
_cod_data_source_block           cluster4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001532
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
W1 W -1.05065(6) -0.60469(6) -0.47833(5) 0.0259(3) Uani 1 1 d .
W2 W -1.06012(6) -0.44982(6) -0.44205(5) 0.0263(3) Uani 1 1 d .
W3 W -0.89691(6) -0.44709(6) -0.40753(5) 0.0268(3) Uani 1 1 d .
P1 P -1.1132(4) -0.7349(4) -0.4358(4) 0.0300(17) Uani 1 1 d .
P2 P -1.1352(4) -0.3854(4) -0.3558(4) 0.0329(17) Uani 1 1 d .
P3 P -0.7680(4) -0.3802(4) -0.2785(4) 0.0350(18) Uani 1 1 d .
S1 S -1.0070(4) -0.5009(4) -0.3433(3) 0.0283(16) Uani 1 1 d .
S2 S -0.9140(4) -0.3091(4) -0.3830(3) 0.0280(16) Uani 1 1 d .
S3 S -1.1967(4) -0.5989(4) -0.5114(3) 0.0280(16) Uani 1 1 d .
S4 S -1.1024(4) -0.4054(4) -0.5515(3) 0.0280(16) Uani 1 1 d .
S5 S -1.0272(5) -0.6513(6) -0.1794(4) 0.064(2) Uani 1 1 d .
S6 S -0.9403(4) -0.6701(5) -0.2993(4) 0.053(2) Uani 1 1 d .
S7 S -0.7568(6) -0.6287(7) -0.1713(6) 0.089(3) Uani 1 1 d .
S8 S -0.8413(7) -0.6105(8) -0.0488(5) 0.112(4) Uani 1 1 d .
S9 S -1.1321(6) -0.9210(5) -0.4447(5) 0.057(2) Uani 1 1 d .
S10 S -1.0633(6) -0.9456(5) -0.5765(5) 0.060(2) Uani 1 1 d .
S11 S -1.2032(6) -1.1309(6) -0.4751(6) 0.083(3) Uani 1 1 d .
S12 S -1.1352(6) -1.1576(5) -0.6078(5) 0.072(3) Uani 1 1 d .
S13 S -1.2390(5) -0.5466(5) -0.3169(4) 0.057(2) Uani 1 1 d .
S14 S -1.1283(5) -0.4497(6) -0.1473(4) 0.067(3) Uani 1 1 d .
S15 S -1.3397(5) -0.7309(5) -0.2861(5) 0.070(3) Uani 1 1 d .
S16 S -1.2211(6) -0.6307(6) -0.1175(5) 0.079(3) Uani 1 1 d .
S17 S -1.3051(5) -0.3531(6) -0.3524(4) 0.060(2) Uani 1 1 d .
S18 S -1.3943(5) -0.4481(5) -0.5245(5) 0.058(2) Uani 1 1 d .
S19 S -1.4402(8) -0.2622(10) -0.3538(7) 0.130(5) Uani 1 1 d .
S20 S -1.5264(5) -0.3561(6) -0.5247(5) 0.078(3) Uani 1 1 d .
S21 S -0.8613(6) -0.3820(6) -0.0779(5) 0.079(3) Uani 1 1 d .
S22 S -0.8459(5) -0.2798(5) -0.1794(4) 0.054(2) Uani 1 1 d .
S23 S -0.9088(7) -0.1508(7) -0.0724(6) 0.095(3) Uani 1 1 d .
S24 S -0.9289(8) -0.2594(10) 0.0261(6) 0.125(5) Uani 1 1 d .
S25 S -0.5738(5) -0.2243(5) -0.1700(5) 0.073(3) Uani 1 1 d .
S26 S -0.5859(6) -0.1055(6) -0.2521(5) 0.083(3) Uani 1 1 d .
S27 S -0.4084(6) -0.0500(6) -0.0203(5) 0.082(3) Uani 1 1 d .
S28 S -0.4200(7) 0.0675(6) -0.1012(6) 0.112(4) Uani 1 1 d .
C1 C -1.0609(16) -0.7029(16) -0.3322(17) 0.042(7) Uani 1 1 d .
C2 C -1.0939(18) -0.6907(17) -0.2770(15) 0.044(7) Uani 1 1 d .
H2 H -1.1564 -0.7035 -0.2899 0.053 Uiso 1 1 calc R
C3 C -0.9334(15) -0.6540(17) -0.2054(17) 0.049(8) Uani 1 1 d .
C4 C -0.8503(19) -0.629(2) -0.1450(17) 0.062(9) Uani 1 1 d .
C5 C -0.742(3) -0.623(4) -0.028(3) 0.15(2) Uani 1 1 d .
H5 H -0.7184 -0.6303 0.0185 0.184 Uiso 1 1 calc R
C6 C -0.702(3) -0.622(3) -0.084(3) 0.130(18) Uani 1 1 d .
H6 H -0.6426 -0.6181 -0.0732 0.157 Uiso 1 1 calc R
C7 C -1.1028(14) -0.8322(16) -0.4785(14) 0.034(7) Uani 1 1 d .
C8 C -1.0711(18) -0.8474(18) -0.5406(17) 0.060(9) Uani 1 1 d .
H8 H -1.0537 -0.8040 -0.5633 0.072 Uiso 1 1 calc R
C9 C -1.1192(19) -0.9963(17) -0.5192(16) 0.054(8) Uani 1 1 d .
C10 C -1.1479(17) -1.0814(18) -0.5316(16) 0.045(7) Uani 1 1 d .
C11 C -1.195(3) -1.251(2) -0.590(2) 0.087(12) Uani 1 1 d .
H11 H -1.2083 -1.3094 -0.6230 0.105 Uiso 1 1 calc R
C12 C -1.222(2) -1.237(3) -0.531(2) 0.091(13) Uani 1 1 d .
H12 H -1.2532 -1.2866 -0.5172 0.109 Uiso 1 1 calc R
C13 C -1.1550(16) -0.4300(15) -0.2831(13) 0.035(7) Uani 1 1 d .
C14 C -1.1096(18) -0.3937(19) -0.2084(15) 0.050(8) Uani 1 1 d .
H14 H -1.0633 -0.3325 -0.1863 0.060 Uiso 1 1 calc R
C15 C -1.2152(16) -0.5517(19) -0.2252(14) 0.047(8) Uani 1 1 d .
C16 C -1.2506(18) -0.627(2) -0.2105(17) 0.059(9) Uani 1 1 d .
C17 C -1.339(3) -0.794(3) -0.229(2) 0.114(17) Uani 1 1 d .
H17 H -1.3742 -0.8583 -0.2498 0.137 Uiso 1 1 calc R
C18 C -1.286(3) -0.748(3) -0.155(3) 0.135(19) Uani 1 1 d .
H18 H -1.2821 -0.7794 -0.1216 0.162 Uiso 1 1 calc R
C19 C -1.2493(17) -0.3977(16) -0.4031(13) 0.039(7) Uani 1 1 d .
C20 C -1.2884(16) -0.4447(16) -0.4816(14) 0.042(7) Uiso 1 1 d .
H20 H -1.2613 -0.4737 -0.5115 0.050 Uiso 1 1 calc R
C21 C -1.3862(17) -0.373(2) -0.4383(17) 0.051(9) Uani 1 1 d .
C22 C -1.4412(19) -0.336(2) -0.4404(17) 0.066(10) Uani 1 1 d .
C23 C -1.523(4) -0.243(5) -0.405(3) 0.26(4) Uani 1 1 d .
H23 H -1.5448 -0.2061 -0.3764 0.306 Uiso 1 1 calc R
C24 C -1.557(3) -0.279(3) -0.485(3) 0.15(2) Uani 1 1 d .
H24 H -1.5946 -0.2623 -0.5146 0.182 Uiso 1 1 calc R
C25 C -0.8072(15) -0.3606(15) -0.1969(13) 0.029(6) Uiso 1 1 d .
C26 C -0.8128(17) -0.4041(17) -0.1491(13) 0.053(9) Uani 1 1 d .
H26 H -0.7904 -0.4471 -0.1538 0.064 Uiso 1 1 calc R
C27 C -0.8709(17) -0.2940(19) -0.0953(15) 0.050(8) Uani 1 1 d .
C28 C -0.8972(18) -0.241(2) -0.0538(17) 0.071(11) Uani 1 1 d .
C29 C -0.946(4) -0.123(3) 0.006(3) 0.130(19) Uani 1 1 d .
H29 H -0.9599 -0.0736 0.0207 0.156 Uiso 1 1 calc R
C30 C -0.953(4) -0.177(4) 0.040(3) 0.15(2) Uani 1 1 d .
H30 H -0.9759 -0.1673 0.0818 0.181 Uiso 1 1 calc R
C31 C -0.6743(16) -0.2676(15) -0.2511(13) 0.032(6) Uiso 1 1 d .
C32 C -0.6735(19) -0.2163(18) -0.2881(16) 0.053(8) Uiso 1 1 d .
H32 H -0.7217 -0.2390 -0.3363 0.063 Uiso 1 1 calc R
C33 C -0.532(2) -0.1143(19) -0.1652(18) 0.062(9) Uani 1 1 d .
C34 C -0.4607(18) -0.0429(18) -0.1039(15) 0.062(10) Uani 1 1 d .
C35 C -0.352(2) 0.071(3) 0.0351(19) 0.090(13) Uani 1 1 d .
H35 H -0.3205 0.0967 0.0901 0.108 Uiso 1 1 calc R
C36 C -0.357(2) 0.119(3) -0.002(2) 0.108(16) Uani 1 1 d .
H36 H -0.3269 0.1832 0.0242 0.129 Uiso 1 1 calc R
C37 C -1.2349(15) -0.780(2) -0.4463(15) 0.058(9) Uani 1 1 d .
H37A H -1.2495 -0.8210 -0.4179 0.070 Uiso 1 1 calc R
H37B H -1.2481 -0.7302 -0.4229 0.070 Uiso 1 1 calc R
C38 C -1.2959(16) -0.8338(18) -0.5354(15) 0.061(9) Uani 1 1 d .
H38A H -1.3608 -0.8579 -0.5406 0.091 Uiso 1 1 calc R
H38B H -1.2832 -0.8838 -0.5581 0.091 Uiso 1 1 calc R
H38C H -1.2818 -0.7931 -0.5631 0.091 Uiso 1 1 calc R
C39 C -1.0703(16) -0.2628(15) -0.2965(14) 0.040(7) Uani 1 1 d .
H39A H -1.0960 -0.2471 -0.2551 0.048 Uiso 1 1 calc R
H39B H -1.0055 -0.2464 -0.2706 0.048 Uiso 1 1 calc R
C40 C -1.0746(17) -0.2090(15) -0.3471(16) 0.053(8) Uani 1 1 d .
H40A H -1.0400 -0.1442 -0.3141 0.080 Uiso 1 1 calc R
H40B H -1.1387 -0.2249 -0.3726 0.080 Uiso 1 1 calc R
H40C H -1.0477 -0.2233 -0.3873 0.080 Uiso 1 1 calc R
C41 C -0.7073(18) -0.4449(18) -0.2599(15) 0.056(9) Uani 1 1 d .
H41A H -0.6670 -0.4159 -0.2042 0.067 Uiso 1 1 calc R
H41B H -0.7525 -0.5070 -0.2701 0.067 Uiso 1 1 calc R
C42 C -0.651(2) -0.449(3) -0.3116(18) 0.110(15) Uani 1 1 d .
H42A H -0.6194 -0.4840 -0.3012 0.165 Uiso 1 1 calc R
H42B H -0.6047 -0.3874 -0.3005 0.165 Uiso 1 1 calc R
H42C H -0.6904 -0.4778 -0.3668 0.165 Uiso 1 1 calc R
C1S C 0.601(4) 0.334(5) -0.002(4) 0.19(2) Uiso 1 1 d D
C2S C 0.555(7) 0.378(7) 0.046(5) 0.34(5) Uiso 1 1 d D
C3S C 0.475(8) 0.353(8) -0.027(6) 0.38(7) Uiso 1 1 d D
C4S C 0.519(6) 0.275(6) -0.080(4) 0.34(6) Uiso 1 1 d D
O1S O 0.468(6) 0.273(7) -0.033(6) 0.49(6) Uiso 1 1 d D
C5S C 0.469(7) 0.586(6) 0.271(5) 0.29(4) Uiso 1 1 d D
C6S C 0.558(7) 0.636(7) 0.257(6) 0.41(7) Uiso 1 1 d D
C7S C 0.402(5) 0.498(6) 0.199(6) 0.30(5) Uiso 1 1 d D
C8S C 0.546(6) 0.566(7) 0.179(5) 0.26(4) Uiso 1 1 d D
O2S O 0.473(6) 0.497(6) 0.178(5) 0.47(6) Uiso 1 1 d D
C9S C 0.357(5) 1.008(5) 0.284(5) 0.22(3) Uiso 1 1 d D
C10S C 0.213(6) 1.013(7) 0.251(6) 0.34(6) Uiso 1 1 d D
C11S C 0.291(6) 1.013(5) 0.218(4) 0.27(4) Uiso 1 1 d D
C12S C 0.302(7) 0.981(7) 0.337(5) 0.30(5) Uiso 1 1 d D
O3S O 0.222(6) 0.945(6) 0.274(5) 0.55(5) Uiso 1 1 d D
C13S C 0.195(4) 0.245(4) 0.109(4) 0.20(2) Uiso 1 1 d D
C14S C 0.284(4) 0.265(5) 0.090(4) 0.23(3) Uiso 1 1 d D
C15S C 0.175(4) 0.158(4) 0.124(4) 0.21(3) Uiso 1 1 d D
C16S C 0.261(5) 0.145(5) 0.127(4) 0.28(4) Uiso 1 1 d D
O4S O 0.273(6) 0.180(5) 0.073(5) 0.44(5) Uiso 1 1 d D
C17S C 0.551(5) 0.919(4) 0.339(4) 0.20(2) Uiso 1 1 d D
C18S C 0.550(8) 0.937(7) 0.497(6) 0.54(8) Uiso 1 1 d D
C19S C 0.588(5) 0.881(5) 0.439(4) 0.21(3) Uiso 1 1 d D
C20S C 0.604(7) 0.868(7) 0.359(5) 0.42(6) Uiso 1 1 d D
O5S O 0.530(8) 0.954(9) 0.412(6) 0.59(9) Uiso 1 1 d 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'
P P 0.1023 0.0942 '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'
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
S2 W1 S1 172.58(19) 2_344 .
S2 W1 S4 89.7(2) 2_344 2_344
S1 W1 S4 89.9(2) . 2_344
S2 W1 S3 89.9(2) 2_344 .
S1 W1 S3 89.6(2) . .
S4 W1 S3 173.34(18) 2_344 .
S2 W1 P1 99.1(2) 2_344 .
S1 W1 P1 88.4(2) . .
S4 W1 P1 92.91(19) 2_344 .
S3 W1 P1 93.71(19) . .
S2 W1 W2 117.13(14) 2_344 .
S1 W1 W2 56.77(14) . .
S4 W1 W2 117.36(14) 2_344 .
S3 W1 W2 57.19(13) . .
P1 W1 W2 131.18(16) . .
S2 W1 W3 117.10(14) 2_344 .
S1 W1 W3 56.90(14) . .
S4 W1 W3 57.35(14) 2_344 .
S3 W1 W3 117.20(14) . .
P1 W1 W3 130.69(14) . .
W2 W1 W3 60.05(4) . .
S2 W1 W3 57.10(14) 2_344 2_344
S1 W1 W3 116.78(14) . 2_344
S4 W1 W3 117.12(14) 2_344 2_344
S3 W1 W3 57.47(14) . 2_344
P1 W1 W3 139.13(13) . 2_344
W2 W1 W3 60.07(4) . 2_344
W3 W1 W3 89.95(4) . 2_344
S2 W1 W2 57.11(14) 2_344 2_344
S1 W1 W2 116.86(14) . 2_344
S4 W1 W2 57.40(13) 2_344 2_344
S3 W1 W2 117.18(14) . 2_344
P1 W1 W2 138.58(16) . 2_344
W2 W1 W2 89.95(4) . 2_344
W3 W1 W2 60.02(4) . 2_344
W3 W1 W2 59.75(4) 2_344 2_344
S1 W2 S2 90.16(19) . .
S1 W2 S3 89.68(19) . .
S2 W2 S3 172.6(2) . .
S1 W2 S4 172.5(2) . .
S2 W2 S4 88.82(18) . .
S3 W2 S4 90.37(18) . .
S1 W2 P2 89.1(2) . .
S2 W2 P2 93.6(2) . .
S3 W2 P2 93.8(2) . .
S4 W2 P2 98.4(2) . .
S1 W2 W1 57.01(15) . .
S2 W2 W1 117.03(15) . .
S3 W2 W1 57.13(15) . .
S4 W2 W1 117.14(15) . .
P2 W2 W1 131.92(15) . .
S1 W2 W3 56.96(15) . .
S2 W2 W3 57.08(15) . .
S3 W2 W3 117.11(15) . .
S4 W2 W3 116.62(15) . .
P2 W2 W3 131.37(14) . .
W1 W2 W3 60.01(3) . .
S1 W2 W3 117.14(15) . 2_344
S2 W2 W3 116.32(15) . 2_344
S3 W2 W3 57.50(15) . 2_344
S4 W2 W3 57.01(14) . 2_344
P2 W2 W3 138.48(14) . 2_344
W1 W2 W3 60.19(4) . 2_344
W3 W2 W3 90.01(4) . 2_344
S1 W2 W1 117.01(15) . 2_344
S2 W2 W1 56.59(14) . 2_344
S3 W2 W1 117.22(15) . 2_344
S4 W2 W1 56.56(15) . 2_344
P2 W2 W1 137.82(15) . 2_344
W1 W2 W1 90.05(4) . 2_344
W3 W2 W1 60.10(4) . 2_344
W3 W2 W1 59.77(3) 2_344 2_344
S1 W3 S2 90.0(2) . .
S1 W3 S4 89.6(2) . 2_344
S2 W3 S4 172.30(18) . 2_344
S1 W3 S3 172.38(17) . 2_344
S2 W3 S3 89.2(2) . 2_344
S4 W3 S3 90.2(2) 2_344 2_344
S1 W3 P3 89.2(2) . .
S2 W3 P3 93.8(2) . .
S4 W3 P3 93.9(2) 2_344 .
S3 W3 P3 98.4(2) 2_344 .
S1 W3 W1 56.91(13) . .
S2 W3 W1 116.99(14) . .
S4 W3 W1 56.81(14) 2_344 .
S3 W3 W1 117.03(13) 2_344 .
P3 W3 W1 131.74(15) . .
S1 W3 W2 56.73(13) . .
S2 W3 W2 57.12(13) . .
S4 W3 W2 116.72(14) 2_344 .
S3 W3 W2 116.89(14) 2_344 .
P3 W3 W2 131.50(17) . .
W1 W3 W2 59.94(3) . .
S1 W3 W2 117.06(14) . 2_344
S2 W3 W2 116.32(13) . 2_344
S4 W3 W2 57.32(13) 2_344 2_344
S3 W3 W2 56.86(13) 2_344 2_344
P3 W3 W2 138.35(17) . 2_344
W1 W3 W2 60.21(3) . 2_344
W2 W3 W2 89.99(4) . 2_344
S1 W3 W1 116.84(13) . 2_344
S2 W3 W1 56.62(13) . 2_344
S4 W3 W1 117.00(13) 2_344 2_344
S3 W3 W1 56.78(14) 2_344 2_344
P3 W3 W1 138.02(15) . 2_344
W1 W3 W1 90.05(4) . 2_344
W2 W3 W1 60.15(4) . 2_344
W2 W3 W1 59.74(4) 2_344 2_344
C7 P1 C1 103.1(12) . .
C7 P1 C37 103.2(13) . .
C1 P1 C37 101.0(12) . .
C7 P1 W1 118.9(9) . .
C1 P1 W1 112.6(8) . .
C37 P1 W1 115.8(10) . .
C13 P2 C39 102.0(11) . .
C13 P2 C19 101.7(11) . .
C39 P2 C19 101.3(11) . .
C13 P2 W2 115.3(9) . .
C39 P2 W2 115.6(9) . .
C19 P2 W2 118.5(8) . .
C25 P3 C31 100.4(11) . .
C25 P3 C41 103.2(13) . .
C31 P3 C41 102.9(12) . .
C25 P3 W3 111.6(8) . .
C31 P3 W3 117.6(7) . .
C41 P3 W3 118.8(8) . .
W2 S1 W3 66.31(15) . .
W2 S1 W1 66.22(14) . .
W3 S1 W1 66.18(16) . .
W1 S2 W3 66.28(16) 2_344 .
W1 S2 W2 66.31(14) 2_344 .
W3 S2 W2 65.80(14) . .
W1 S3 W2 65.68(14) . .
W1 S3 W3 65.75(16) . 2_344
W2 S3 W3 65.63(14) . 2_344
W1 S4 W3 65.84(16) 2_344 2_344
W1 S4 W2 66.03(14) 2_344 .
W3 S4 W2 65.68(14) 2_344 .
C2 S5 C3 91.6(14) . .
C3 S6 C1 93.6(12) . .
C6 S7 C4 93(2) . .
C4 S8 C5 93(2) . .
C9 S9 C7 96.7(13) . .
C8 S10 C9 95.2(14) . .
C12 S11 C10 93.6(16) . .
C11 S12 C10 94.6(17) . .
C15 S13 C13 95.1(12) . .
C14 S14 C15 92.7(12) . .
C17 S15 C16 94.4(17) . .
C18 S16 C16 92.9(19) . .
C19 S17 C21 92.7(13) . .
C21 S18 C20 93.5(12) . .
C23 S19 C22 93(2) . .
C24 S20 C22 99.1(19) . .
C27 S21 C26 94.5(15) . .
C25 S22 C27 94.6(14) . .
C29 S23 C28 94(2) . .
C30 S24 C28 89(2) . .
C33 S25 C31 94.6(13) . .
C32 S26 C33 92.1(13) . .
C34 S27 C35 93.4(16) . .
C36 S28 C34 94.7(17) . .
C2 C1 S6 115(2) . .
C2 C1 P1 130(2) . .
S6 C1 P1 115.3(16) . .
C1 C2 S5 122(2) . .
C4 C3 S6 123(2) . .
C4 C3 S5 119(2) . .
S6 C3 S5 117.1(14) . .
C3 C4 S8 123(2) . .
C3 C4 S7 119(2) . .
S8 C4 S7 117.3(17) . .
C6 C5 S8 114(3) . .
C5 C6 S7 121(4) . .
C8 C7 P1 124(2) . .
C8 C7 S9 114(2) . .
P1 C7 S9 122.2(16) . .
C7 C8 S10 120(2) . .
C10 C9 S9 123(2) . .
C10 C9 S10 123(2) . .
S9 C9 S10 113.5(14) . .
C9 C10 S11 123(2) . .
C9 C10 S12 123(2) . .
S11 C10 S12 113.9(15) . .
C12 C11 S12 117(3) . .
C11 C12 S11 121(3) . .
C14 C13 P2 129(2) . .
C14 C13 S13 113(2) . .
P2 C13 S13 117.3(13) . .
C13 C14 S14 124(2) . .
C16 C15 S13 126(2) . .
C16 C15 S14 118.8(19) . .
S13 C15 S14 115.2(14) . .
C15 C16 S16 125(2) . .
C15 C16 S15 121(2) . .
S16 C16 S15 114.4(17) . .
C18 C17 S15 116(3) . .
C17 C18 S16 121(3) . .
C20 C19 S17 120(2) . .
C20 C19 P2 117(2) . .
S17 C19 P2 123.2(13) . .
C19 C20 S18 115(2) . .
C22 C21 S18 119(2) . .
C22 C21 S17 124(3) . .
S18 C21 S17 116.4(17) . .
C21 C22 S20 126(3) . .
C21 C22 S19 122(3) . .
S20 C22 S19 112(2) . .
C24 C23 S19 121(4) . .
C23 C24 S20 113(4) . .
C26 C25 S22 116(2) . .
C26 C25 P3 126(2) . .
S22 C25 P3 118.0(13) . .
C25 C26 S21 120(2) . .
C28 C27 S21 125(3) . .
C28 C27 S22 120(3) . .
S21 C27 S22 115(2) . .
C27 C28 S24 120(3) . .
C27 C28 S23 125(3) . .
S24 C28 S23 115(2) . .
C30 C29 S23 110(4) . .
C29 C30 S24 132(5) . .
C32 C31 S25 115.3(19) . .
C32 C31 P3 124.8(19) . .
S25 C31 P3 119.9(13) . .
C31 C32 S26 121(2) . .
C34 C33 S25 123(2) . .
C34 C33 S26 123(2) . .
S25 C33 S26 113.8(16) . .
C33 C34 S27 124(2) . .
C33 C34 S28 122(2) . .
S27 C34 S28 114.4(14) . .
C36 C35 S27 117(3) . .
C35 C36 S28 119(3) . .
C38 C37 P1 109.8(18) . .
C40 C39 P2 111.3(16) . .
C42 C41 P3 111(2) . .
C2S C1S C4S 99(6) . .
C1S C2S C3S 94(6) . .
C1S C2S O1S 70(5) . .
C3S C2S O1S 46(3) . .
O1S C3S C2S 77(7) . .
O1S C3S C4S 44(4) . .
C2S C3S C4S 83(5) . .
O1S C4S C1S 84(6) . .
O1S C4S C3S 44(4) . .
C1S C4S C3S 80(5) . .
C3S O1S C4S 93(9) . .
C3S O1S C2S 56(4) . .
C4S O1S C2S 95(6) . .
C7S C5S C6S 111(7) . .
C8S C6S C5S 102(7) . .
O2S C7S C5S 89(7) . .
O2S C8S C6S 96(8) . .
C8S O2S C7S 128(9) . .
C11S C9S C12S 106(6) . .
O3S C10S C11S 84(6) . .
C9S C11S C10S 102(6) . .
O3S C12S C9S 88(6) . .
C12S O3S C10S 112(10) . .
C14S C13S C15S 102(5) . .
O4S C14S C13S 95(6) . .
C16S C15S C13S 106(5) . .
O4S C16S C15S 90(6) . .
C16S O4S C14S 118(8) . .
O5S C17S C20S 105(7) . .
C19S C18S O5S 72(6) . .
C20S C19S C18S 140(6) . .
C19S C20S C17S 91(5) . .
C17S O5S C18S 131(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 S2 2.445(6) 2_344
W1 S1 2.446(6) .
W1 S4 2.449(6) 2_344
W1 S3 2.460(6) .
W1 P1 2.534(6) .
W1 W2 2.6685(14) .
W1 W3 2.6704(12) .
W1 W3 2.6807(13) 2_344
W1 W2 2.6822(14) 2_344
W2 S1 2.439(5) .
W2 S2 2.460(5) .
W2 S3 2.461(5) .
W2 S4 2.473(5) .
W2 P2 2.530(7) .
W2 W3 2.6713(14) .
W2 W3 2.6773(14) 2_344
W2 W1 2.6822(14) 2_344
W3 S1 2.445(6) .
W3 S2 2.459(6) .
W3 S4 2.464(6) 2_344
W3 S3 2.479(6) 2_344
W3 P3 2.524(6) .
W3 W2 2.6773(14) 2_344
W3 W1 2.6807(13) 2_344
P1 C7 1.76(3) .
P1 C1 1.80(3) .
P1 C37 1.83(2) .
P2 C13 1.78(2) .
P2 C39 1.84(2) .
P2 C19 1.85(3) .
P3 C25 1.79(2) .
P3 C31 1.83(2) .
P3 C41 1.85(3) .
S2 W1 2.445(6) 2_344
S3 W3 2.479(6) 2_344
S4 W1 2.449(6) 2_344
S4 W3 2.464(6) 2_344
S5 C2 1.73(2) .
S5 C3 1.76(3) .
S6 C3 1.69(3) .
S6 C1 1.80(2) .
S7 C6 1.67(4) .
S7 C4 1.74(3) .
S8 C4 1.72(3) .
S8 C5 1.75(5) .
S9 C9 1.75(3) .
S9 C7 1.77(2) .
S10 C8 1.72(3) .
S10 C9 1.77(3) .
S11 C12 1.72(4) .
S11 C10 1.74(3) .
S12 C11 1.71(3) .
S12 C10 1.78(3) .
S13 C15 1.73(2) .
S13 C13 1.80(2) .
S14 C14 1.71(3) .
S14 C15 1.78(3) .
S15 C17 1.76(3) .
S15 C16 1.79(3) .
S16 C18 1.75(4) .
S16 C16 1.76(3) .
S17 C19 1.70(3) .
S17 C21 1.75(3) .
S18 C21 1.72(3) .
S18 C20 1.78(2) .
S19 C23 1.72(4) .
S19 C22 1.77(3) .
S20 C24 1.66(4) .
S20 C22 1.76(3) .
S21 C27 1.71(3) .
S21 C26 1.74(3) .
S22 C25 1.75(2) .
S22 C27 1.78(3) .
S23 C29 1.74(4) .
S23 C28 1.77(4) .
S24 C30 1.59(6) .
S24 C28 1.77(3) .
S25 C33 1.74(3) .
S25 C31 1.77(2) .
S26 C32 1.74(3) .
S26 C33 1.79(3) .
S27 C34 1.71(3) .
S27 C35 1.81(4) .
S28 C36 1.73(3) .
S28 C34 1.76(3) .
C1 C2 1.28(3) .
C3 C4 1.44(3) .
C5 C6 1.36(5) .
C7 C8 1.39(4) .
C9 C10 1.30(3) .
C11 C12 1.30(4) .
C13 C14 1.30(3) .
C15 C16 1.35(3) .
C17 C18 1.30(5) .
C19 C20 1.35(3) .
C21 C22 1.31(4) .
C23 C24 1.36(5) .
C25 C26 1.33(3) .
C27 C28 1.31(4) .
C29 C30 1.28(5) .
C31 C32 1.28(3) .
C33 C34 1.35(4) .
C35 C36 1.25(4) .
C37 C38 1.57(3) .
C39 C40 1.52(3) .
C41 C42 1.50(4) .
C1S C2S 1.541(11) .
C1S C4S 1.542(11) .
C2S C3S 1.543(12) .
C2S O1S 1.81(13) .
C3S O1S 1.340(11) .
C3S C4S 1.94(14) .
C4S O1S 1.343(12) .
C5S C7S 1.541(12) .
C5S C6S 1.540(11) .
C6S C8S 1.539(11) .
C7S O2S 1.343(13) .
C8S O2S 1.343(12) .
C9S C11S 1.543(11) .
C9S C12S 1.548(16) .
C10S O3S 1.42(4) .
C10S C11S 1.57(2) .
C12S O3S 1.38(3) .
C13S C14S 1.536(11) .
C13S C15S 1.540(11) .
C14S O4S 1.345(11) .
C15S C16S 1.538(11) .
C16S O4S 1.339(11) .
C17S O5S 1.51(6) .
C17S C20S 1.548(15) .
C18S C19S 1.67(5) .
C18S O5S 1.69(10) .
C19S C20S 1.545(12) .
