#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339580.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_4339580
loop_
_publ_author_name
'Perruchas, Sandrine'
'Flores, Samuel'
'Jousselme, Bruno'
'Lobkovsky, Emil'
'Abruña, Hector'
'Disalvo, Francis J.'
_publ_section_title
;
 [W6S8] octahedral tungsten clusters functionalized with thiophene
 derivatives: toward polymerizable building blocks.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8976
_journal_page_last               8987
_journal_paper_doi               10.1021/ic7010748
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C96H102P6S26W6
_chemical_formula_sum            'C96 H102 P6 S26 W6'
_chemical_formula_weight         3378.26
_chemical_name_common            ' [W6S8(3T-PEt2)6]'
_chemical_name_systematic
;
 [W6S8(3T-PEt2)6]
;
_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                 106.183(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9053(12)
_cell_length_b                   12.4825(8)
_cell_length_c                   23.4470(15)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    173(2)
_cell_volume                     5313.9(6)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65636
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    7.116
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' semi-empirical SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                9272
_reflns_number_total             13696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010748-file001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4339580
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 1.003612(11) 0.926445(16) 0.071508(9) 0.01614(6) Uani 1 1 d . . .
W2 W 1.061757(12) 1.109093(17) 0.043982(9) 0.01632(5) Uani 1 1 d . . .
W3 W 0.916124(11) 1.076160(16) 0.005853(9) 0.01612(5) Uani 1 1 d . . .
S1 S 1.02372(7) 0.76376(10) 0.01886(6) 0.0197(3) Uani 1 1 d . . .
S2 S 1.13604(7) 0.96255(10) 0.10034(5) 0.0195(3) Uani 1 1 d . . .
S3 S 0.98192(7) 1.10238(10) 0.11109(5) 0.0199(3) Uani 1 1 d . . .
S4 S 0.87047(7) 0.90507(10) 0.03163(6) 0.0191(3) Uani 1 1 d . . .
P1 P 1.00457(7) 0.82212(11) 0.16533(6) 0.0198(3) Uani 1 1 d . . .
S1A S 1.09921(8) 0.67109(12) 0.26318(6) 0.0284(3) Uani 1 1 d . . .
S2A S 1.30398(8) 0.49198(13) 0.29403(7) 0.0362(4) Uani 1 1 d . . .
S3A S 1.44450(16) 0.3362(2) 0.33868(13) 0.0528(8) Uani 0.50 1 d P A 1
C10A C 1.41592(16) 0.2991(2) 0.44432(13) 0.0543(8) Uani 0.50 1 d P A 1
H10A H 1.3944 0.2964 0.4764 0.065 Uiso 0.50 1 calc PR A 1
C11A C 1.4878(4) 0.2512(6) 0.4367(3) 0.059(2) Uani 1 1 d . A 1
H11A H 1.5200 0.2103 0.4673 0.071 Uiso 1 1 calc R A 1
C12A C 1.5028(4) 0.2694(6) 0.3854(3) 0.057(2) Uani 1 1 d . A 1
H12A H 1.5464 0.2434 0.3776 0.068 Uiso 1 1 calc R A 1
S3AA S 1.41592(16) 0.2991(2) 0.44432(13) 0.0543(8) Uani 0.50 1 d P A 2
C3AA C 1.44450(16) 0.3362(2) 0.33868(13) 0.0528(8) Uani 0.50 1 d P A 2
C1A C 1.0806(3) 0.7310(4) 0.1942(2) 0.0189(11) Uani 1 1 d . . .
C2A C 1.1297(3) 0.6964(4) 0.1652(2) 0.0285(14) Uani 1 1 d . . .
H2A H 1.1285 0.7192 0.1263 0.034 Uiso 1 1 calc R . .
C3A C 1.1829(3) 0.6229(4) 0.1987(2) 0.0283(13) Uani 1 1 d . . .
H3A H 1.2212 0.5928 0.1849 0.034 Uiso 1 1 calc R . .
C4A C 1.1728(3) 0.6005(4) 0.2526(2) 0.0250(13) Uani 1 1 d . . .
C5A C 1.2179(3) 0.5310(4) 0.2983(2) 0.0256(13) Uani 1 1 d . . .
C6A C 1.2038(3) 0.4885(4) 0.3474(2) 0.0291(13) Uani 1 1 d . . .
H6A H 1.1597 0.5015 0.3582 0.035 Uiso 1 1 calc R . .
C7A C 1.2615(3) 0.4228(4) 0.3805(3) 0.0343(15) Uani 1 1 d . . .
H7A H 1.2600 0.3871 0.4159 0.041 Uiso 1 1 calc R . .
C8A C 1.3195(3) 0.4156(4) 0.3572(2) 0.0302(14) Uani 1 1 d . A .
C9A C 1.3889(3) 0.3562(5) 0.3791(3) 0.0360(15) Uani 1 1 d . . .
C13A C 1.0051(3) 0.9002(4) 0.2313(2) 0.0287(14) Uani 1 1 d . . .
H13A H 0.9603 0.9454 0.2225 0.034 Uiso 1 1 calc R . .
H13B H 1.0033 0.8507 0.2638 0.034 Uiso 1 1 calc R . .
C14A C 1.0722(3) 0.9710(5) 0.2517(2) 0.0420(17) Uani 1 1 d . . .
H14A H 1.0699 1.0107 0.2872 0.063 Uiso 1 1 calc R . .
H14B H 1.0736 1.0216 0.2201 0.063 Uiso 1 1 calc R . .
H14C H 1.1168 0.9266 0.2611 0.063 Uiso 1 1 calc R . .
C15A C 0.9250(3) 0.7345(4) 0.1591(2) 0.0276(13) Uani 1 1 d . . .
H15A H 0.9297 0.7003 0.1981 0.033 Uiso 1 1 calc R . .
H15B H 0.8797 0.7786 0.1492 0.033 Uiso 1 1 calc R . .
C16A C 0.9171(3) 0.6483(5) 0.1127(2) 0.0359(15) Uani 1 1 d . . .
H16A H 0.8737 0.6047 0.1114 0.054 Uiso 1 1 calc R . .
H16B H 0.9611 0.6028 0.1228 0.054 Uiso 1 1 calc R . .
H16C H 0.9115 0.6815 0.0738 0.054 Uiso 1 1 calc R . .
P2 P 1.13629(8) 1.25954(12) 0.10825(6) 0.0262(3) Uani 1 1 d . . .
S1B S 1.28817(9) 1.37380(13) 0.15046(7) 0.0385(4) Uani 1 1 d . . .
S2B S 1.47603(9) 1.43150(14) 0.08113(8) 0.0478(5) Uani 1 1 d . . .
S3B S 1.63734(13) 1.4766(2) 0.06040(11) 0.0564(7) Uani 0.70 1 d P B 1
C10B C 1.6703(3) 1.6020(4) 0.1621(3) 0.121(2) Uani 0.70 1 d P B 1
H10B H 1.6708 1.6339 0.1990 0.145 Uiso 0.70 1 calc PR B 1
C11B C 1.7251(4) 1.6084(6) 0.1245(4) 0.063(2) Uani 1 1 d . B 1
H11B H 1.7661 1.6555 0.1355 0.075 Uiso 1 1 calc R B 1
C12B C 1.7146(4) 1.5481(6) 0.0770(4) 0.062(2) Uani 1 1 d . B 1
H12B H 1.7486 1.5455 0.0539 0.075 Uiso 1 1 calc R B 1
C3BB C 1.63734(13) 1.4766(2) 0.06040(11) 0.0564(7) Uani 0.30 1 d P B 2
S10B S 1.6703(3) 1.6020(4) 0.1621(3) 0.121(2) Uani 0.30 1 d P B 2
C1B C 1.2255(3) 1.2939(4) 0.1003(2) 0.0295(14) Uani 1 1 d . . .
C2B C 1.2524(4) 1.2729(5) 0.0536(3) 0.0476(19) Uani 1 1 d . . .
H2B H 1.2260 1.2317 0.0204 0.057 Uiso 1 1 calc R . .
C3B C 1.3219(4) 1.3164(5) 0.0577(3) 0.052(2) Uani 1 1 d . . .
H3B H 1.3473 1.3066 0.0284 0.062 Uiso 1 1 calc R . .
C4B C 1.3489(3) 1.3737(5) 0.1079(3) 0.0361(15) Uani 1 1 d . . .
C5B C 1.4200(3) 1.4281(5) 0.1280(3) 0.0355(15) Uani 1 1 d . . .
C6B C 1.4538(4) 1.4754(5) 0.1807(3) 0.0456(17) Uani 1 1 d . . .
H6B H 1.4317 1.4829 0.2122 0.055 Uiso 1 1 calc R . .
C7B C 1.5256(3) 1.5121(5) 0.1837(3) 0.0472(18) Uani 1 1 d . . .
H7B H 1.5568 1.5452 0.2181 0.057 Uiso 1 1 calc R . .
C8B C 1.5456(3) 1.4962(5) 0.1339(3) 0.0395(16) Uani 1 1 d . B .
C9B C 1.6137(4) 1.5260(5) 0.1199(3) 0.0455(17) Uani 1 1 d . . .
C13B C 1.0889(3) 1.3905(5) 0.1011(3) 0.0426(17) Uani 1 1 d . . .
H13C H 1.0361 1.3782 0.0973 0.051 Uiso 1 1 calc R . .
H13D H 1.1095 1.4321 0.1380 0.051 Uiso 1 1 calc R . .
C14B C 1.0957(4) 1.4564(5) 0.0489(3) 0.058(2) Uani 1 1 d . . .
H14D H 1.0693 1.5242 0.0479 0.087 Uiso 1 1 calc R . .
H14E H 1.0744 1.4167 0.0120 0.087 Uiso 1 1 calc R . .
H14F H 1.1478 1.4710 0.0529 0.087 Uiso 1 1 calc R . .
C15B C 1.1531(4) 1.2407(6) 0.1883(3) 0.0504(19) Uani 1 1 d . . .
H15C H 1.1698 1.3097 0.2084 0.060 Uiso 1 1 calc R . .
H15D H 1.1059 1.2219 0.1963 0.060 Uiso 1 1 calc R . .
C16B C 1.2082(5) 1.1572(7) 0.2151(3) 0.096(3) Uani 1 1 d . . .
H16D H 1.2132 1.1524 0.2578 0.144 Uiso 1 1 calc R . .
H16E H 1.2558 1.1760 0.2090 0.144 Uiso 1 1 calc R . .
H16F H 1.1918 1.0879 0.1964 0.144 Uiso 1 1 calc R . .
P3 P 0.80010(8) 1.17849(11) 0.00454(6) 0.0209(3) Uani 1 1 d . . .
S1C S 0.69673(8) 1.02269(14) -0.07804(7) 0.0398(4) Uani 1 1 d . . .
S2C S 0.47876(9) 0.87871(14) -0.11291(8) 0.0425(4) Uani 1 1 d . . .
S3C S 0.36990(11) 0.70330(16) -0.27464(8) 0.0593(5) Uani 1 1 d . . .
C1C C 0.7164(3) 1.1012(4) -0.0149(2) 0.0247(13) Uani 1 1 d . . .
C2C C 0.6600(3) 1.0955(5) 0.0104(3) 0.0384(16) Uani 1 1 d . . .
H2C H 0.6599 1.1326 0.0457 0.046 Uiso 1 1 calc R . .
C3C C 0.6017(3) 1.0292(5) -0.0208(3) 0.0409(16) Uani 1 1 d . . .
H3C H 0.5590 1.0167 -0.0080 0.049 Uiso 1 1 calc R . .
C4C C 0.6120(3) 0.9847(4) -0.0707(2) 0.0290(14) Uani 1 1 d . . .
C5C C 0.5653(3) 0.9179(5) -0.1157(3) 0.0362(15) Uani 1 1 d . . .
C6C C 0.5801(4) 0.8751(6) -0.1646(3) 0.0506(19) Uani 1 1 d . . .
H6C H 0.6254 0.8859 -0.1739 0.061 Uiso 1 1 calc R . .
C7C C 0.5221(4) 0.8135(6) -0.2000(3) 0.0483(18) Uani 1 1 d . . .
H7C H 0.5245 0.7789 -0.2355 0.058 Uiso 1 1 calc R . .
C8C C 0.4623(3) 0.8080(5) -0.1785(3) 0.0361(15) Uani 1 1 d . . .
C9C C 0.3930(3) 0.7510(5) -0.2026(3) 0.0369(15) Uani 1 1 d . . .
C10C C 0.3402(3) 0.7241(5) -0.1759(3) 0.0426(17) Uani 1 1 d . . .
H10C H 0.3423 0.7448 -0.1365 0.051 Uiso 1 1 calc R . .
C11C C 0.2827(4) 0.6635(6) -0.2114(3) 0.059(2) Uani 1 1 d . . .
H11C H 0.2425 0.6374 -0.1986 0.071 Uiso 1 1 calc R . .
C12C C 0.2908(4) 0.6459(5) -0.2663(3) 0.056(2) Uani 1 1 d . . .
H12C H 0.2568 0.6066 -0.2966 0.067 Uiso 1 1 calc R . .
C13C C 0.7779(3) 1.2819(4) -0.0537(2) 0.0294(14) Uani 1 1 d . . .
H13E H 0.8202 1.3315 -0.0469 0.035 Uiso 1 1 calc R . .
H13F H 0.7727 1.2464 -0.0925 0.035 Uiso 1 1 calc R . .
C14C C 0.7083(3) 1.3483(5) -0.0585(3) 0.0432(17) Uani 1 1 d . . .
H14G H 0.7018 1.4000 -0.0911 0.065 Uiso 1 1 calc R . .
H14H H 0.7133 1.3868 -0.0212 0.065 Uiso 1 1 calc R . .
H14I H 0.6655 1.3008 -0.0665 0.065 Uiso 1 1 calc R . .
C15C C 0.7960(3) 1.2501(4) 0.0712(2) 0.0280(13) Uani 1 1 d . . .
H15E H 0.7472 1.2848 0.0641 0.034 Uiso 1 1 calc R . .
H15F H 0.8016 1.1985 0.1042 0.034 Uiso 1 1 calc R . .
C16C C 0.8560(3) 1.3349(5) 0.0889(2) 0.0368(15) Uani 1 1 d . . .
H16G H 0.8524 1.3715 0.1250 0.055 Uiso 1 1 calc R . .
H16H H 0.8500 1.3870 0.0567 0.055 Uiso 1 1 calc R . .
H16I H 0.9044 1.3006 0.0965 0.055 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'
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'
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
S4 W1 S2 172.62(4) . .
S4 W1 S1 90.27(4) . .
S2 W1 S1 90.08(4) . .
S4 W1 S3 88.83(4) . .
S2 W1 S3 89.81(4) . .
S1 W1 S3 172.03(4) . .
S4 W1 P1 91.90(4) . .
S2 W1 P1 95.45(4) . .
S1 W1 P1 92.66(4) . .
S3 W1 P1 95.29(4) . .
S4 W1 W3 117.30(3) . 3_775
S2 W1 W3 57.20(3) . 3_775
S1 W1 W3 56.81(3) . 3_775
S3 W1 W3 116.92(3) . 3_775
P1 W1 W3 135.28(3) . 3_775
S4 W1 W3 56.71(3) . .
S2 W1 W3 116.78(3) . .
S1 W1 W3 116.38(3) . .
S3 W1 W3 56.87(3) . .
P1 W1 W3 134.92(3) . .
W3 W1 W3 89.706(9) 3_775 .
S4 W1 W2 57.31(3) . 3_775
S2 W1 W2 117.24(3) . 3_775
S1 W1 W2 56.57(3) . 3_775
S3 W1 W2 116.73(3) . 3_775
P1 W1 W2 132.58(3) . 3_775
W3 W1 W2 60.078(9) 3_775 3_775
W3 W1 W2 59.884(8) . 3_775
S4 W1 W2 116.59(3) . .
S2 W1 W2 56.93(3) . .
S1 W1 W2 116.68(3) . .
S3 W1 W2 57.05(3) . .
P1 W1 W2 137.30(3) . .
W3 W1 W2 59.938(8) 3_775 .
W3 W1 W2 59.899(9) . .
W2 W1 W2 90.118(9) 3_775 .
S1 W2 S2 172.29(4) 3_775 .
S1 W2 S4 90.11(4) 3_775 3_775
S2 W2 S4 89.98(4) . 3_775
S1 W2 S3 89.27(4) 3_775 .
S2 W2 S3 89.50(4) . .
S4 W2 S3 171.48(4) 3_775 .
S1 W2 P2 92.37(5) 3_775 .
S2 W2 P2 95.22(5) . .
S4 W2 P2 99.45(4) 3_775 .
S3 W2 P2 89.07(4) . .
S1 W2 W3 117.09(3) 3_775 3_775
S2 W2 W3 57.02(3) . 3_775
S4 W2 W3 56.52(3) 3_775 3_775
S3 W2 W3 116.56(3) . 3_775
P2 W2 W3 139.55(3) . 3_775
S1 W2 W3 56.85(3) 3_775 .
S2 W2 W3 116.47(3) . .
S4 W2 W3 116.14(3) 3_775 .
S3 W2 W3 56.84(3) . .
P2 W2 W3 130.74(3) . .
W3 W2 W3 89.588(9) 3_775 .
S1 W2 W1 57.15(3) 3_775 3_775
S2 W2 W1 116.98(3) . 3_775
S4 W2 W1 56.48(3) 3_775 3_775
S3 W2 W1 116.54(3) . 3_775
P2 W2 W1 137.42(3) . 3_775
W3 W2 W1 60.014(8) 3_775 3_775
W3 W2 W1 59.742(8) . 3_775
S1 W2 W1 116.73(3) 3_775 .
S2 W2 W1 56.60(3) . .
S4 W2 W1 116.18(3) 3_775 .
S3 W2 W1 56.90(3) . .
P2 W2 W1 132.35(3) . .
W3 W2 W1 59.718(8) 3_775 .
W3 W2 W1 59.914(8) . .
W1 W2 W1 89.882(9) 3_775 .
S4 W3 S1 172.94(4) . 3_775
S4 W3 S3 89.02(4) . .
S1 W3 S3 89.45(4) 3_775 .
S4 W3 S2 90.52(4) . 3_775
S1 W3 S2 90.14(4) 3_775 3_775
S3 W3 S2 172.83(4) . 3_775
S4 W3 P3 94.56(4) . .
S1 W3 P3 92.49(4) 3_775 .
S3 W3 P3 98.02(4) . .
S2 W3 P3 89.15(4) 3_775 .
S4 W3 W1 117.69(3) . 3_775
S1 W3 W1 57.28(3) 3_775 3_775
S3 W3 W1 117.36(3) . 3_775
S2 W3 W1 56.82(3) 3_775 3_775
P3 W3 W1 130.74(3) . 3_775
S4 W3 W2 57.41(3) . 3_775
S1 W3 W2 117.56(3) 3_775 3_775
S3 W3 W2 117.18(3) . 3_775
S2 W3 W2 56.97(3) 3_775 3_775
P3 W3 W2 132.16(3) . 3_775
W1 W3 W2 60.344(8) 3_775 3_775
S4 W3 W2 116.93(3) . .
S1 W3 W2 56.74(3) 3_775 .
S3 W3 W2 57.22(3) . .
S2 W3 W2 116.95(3) 3_775 .
P3 W3 W2 137.15(3) . .
W1 W3 W2 60.181(9) 3_775 .
W2 W3 W2 90.412(9) 3_775 .
S4 W3 W1 56.77(3) . .
S1 W3 W1 116.90(3) 3_775 .
S3 W3 W1 57.11(3) . .
S2 W3 W1 117.02(3) 3_775 .
P3 W3 W1 138.86(3) . .
W1 W3 W1 90.294(9) 3_775 .
W2 W3 W1 60.102(8) 3_775 .
W2 W3 W1 60.187(8) . .
W2 S1 W3 66.41(3) 3_775 3_775
W2 S1 W1 66.29(3) 3_775 .
W3 S1 W1 65.91(3) 3_775 .
W1 S2 W2 66.47(3) . .
W1 S2 W3 65.98(3) . 3_775
W2 S2 W3 66.00(3) . 3_775
W3 S3 W1 66.01(3) . .
W3 S3 W2 65.94(3) . .
W1 S3 W2 66.06(3) . .
W3 S4 W1 66.53(3) . .
W3 S4 W2 66.07(3) . 3_775
W1 S4 W2 66.21(3) . 3_775
C1A P1 C13A 101.7(2) . .
C1A P1 C15A 101.7(2) . .
C13A P1 C15A 101.4(2) . .
C1A P1 W1 117.22(16) . .
C13A P1 W1 117.04(19) . .
C15A P1 W1 115.29(18) . .
C4A S1A C1A 92.8(2) . .
C8A S2A C5A 92.5(3) . .
C12A S3A C9A 96.9(4) . .
C11A C10A C9A 96.7(4) . .
C11A C10A H10A 131.7 . .
C9A C10A H10A 131.7 . .
C12A C11A C10A 117.2(6) . .
C12A C11A H11A 121.4 . .
C10A C11A H11A 121.4 . .
C11A C12A S3A 116.0(6) . .
C11A C12A H12A 122.0 . .
S3A C12A H12A 122.0 . .
C2A C1A S1A 109.9(4) . .
C2A C1A P1 126.3(4) . .
S1A C1A P1 123.8(3) . .
C1A C2A C3A 113.7(5) . .
C1A C2A H2A 123.2 . .
C3A C2A H2A 123.2 . .
C4A C3A C2A 112.7(5) . .
C4A C3A H3A 123.7 . .
C2A C3A H3A 123.7 . .
C3A C4A C5A 127.0(5) . .
C3A C4A S1A 110.9(4) . .
C5A C4A S1A 122.0(4) . .
C6A C5A C4A 130.0(5) . .
C6A C5A S2A 110.5(4) . .
C4A C5A S2A 119.5(4) . .
C5A C6A C7A 112.8(5) . .
C5A C6A H6A 123.6 . .
C7A C6A H6A 123.6 . .
C8A C7A C6A 113.9(5) . .
C8A C7A H7A 123.1 . .
C6A C7A H7A 123.1 . .
C7A C8A C9A 129.5(5) . .
C7A C8A S2A 110.3(4) . .
C9A C8A S2A 120.1(4) . .
C8A C9A S3A 122.5(5) . .
C8A C9A C10A 124.1(5) . .
S3A C9A C10A 113.3(4) . .
C14A C13A P1 112.8(4) . .
C14A C13A H13A 109.0 . .
P1 C13A H13A 109.0 . .
C14A C13A H13B 109.0 . .
P1 C13A H13B 109.0 . .
H13A C13A H13B 107.8 . .
C13A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C13A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C16A C15A P1 113.5(4) . .
C16A C15A H15A 108.9 . .
P1 C15A H15A 108.9 . .
C16A C15A H15B 108.9 . .
P1 C15A H15B 108.9 . .
H15A C15A H15B 107.7 . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C1B P2 C15B 103.7(3) . .
C1B P2 C13B 102.9(3) . .
C15B P2 C13B 98.5(3) . .
C1B P2 W2 119.33(19) . .
C15B P2 W2 114.7(2) . .
C13B P2 W2 114.9(2) . .
C4B S1B C1B 92.6(3) . .
C5B S2B C8B 92.0(3) . .
C12B S3B C9B 91.6(4) . .
C11B C10B C9B 96.9(6) . .
C11B C10B H10B 131.6 . .
C9B C10B H10B 131.6 . .
C12B C11B C10B 119.4(7) . .
C12B C11B H11B 120.3 . .
C10B C11B H11B 120.3 . .
C11B C12B S3B 114.9(6) . .
C11B C12B H12B 122.5 . .
S3B C12B H12B 122.5 . .
C2B C1B S1B 108.7(4) . .
C2B C1B P2 127.7(4) . .
S1B C1B P2 123.3(3) . .
C1B C2B C3B 115.2(6) . .
C1B C2B H2B 122.4 . .
C3B C2B H2B 122.4 . .
C4B C3B C2B 112.7(6) . .
C4B C3B H3B 123.7 . .
C2B C3B H3B 123.7 . .
C3B C4B C5B 128.2(6) . .
C3B C4B S1B 110.8(5) . .
C5B C4B S1B 121.0(5) . .
C6B C5B C4B 130.9(6) . .
C6B C5B S2B 110.5(5) . .
C4B C5B S2B 118.5(5) . .
C5B C6B C7B 112.9(6) . .
C5B C6B H6B 123.5 . .
C7B C6B H6B 123.5 . .
C8B C7B C6B 114.1(6) . .
C8B C7B H7B 123.0 . .
C6B C7B H7B 123.0 . .
C7B C8B C9B 129.7(6) . .
C7B C8B S2B 110.4(5) . .
C9B C8B S2B 119.9(5) . .
C8B C9B C10B 120.2(6) . .
C8B C9B S3B 122.9(5) . .
C10B C9B S3B 116.8(5) . .
C14B C13B P2 114.0(4) . .
C14B C13B H13C 108.8 . .
P2 C13B H13C 108.8 . .
C14B C13B H13D 108.8 . .
P2 C13B H13D 108.8 . .
H13C C13B H13D 107.7 . .
C13B C14B H14D 109.5 . .
C13B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C13B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C16B C15B P2 115.3(5) . .
C16B C15B H15C 108.5 . .
P2 C15B H15C 108.5 . .
C16B C15B H15D 108.5 . .
P2 C15B H15D 108.5 . .
H15C C15B H15D 107.5 . .
C15B C16B H16D 109.5 . .
C15B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C1C P3 C15C 103.6(2) . .
C1C P3 C13C 100.6(2) . .
C15C P3 C13C 103.8(3) . .
C1C P3 W3 115.49(18) . .
C15C P3 W3 118.78(19) . .
C13C P3 W3 112.37(18) . .
C4C S1C C1C 93.2(3) . .
C8C S2C C5C 92.7(3) . .
C12C S3C C9C 91.4(3) . .
C2C C1C S1C 109.7(4) . .
C2C C1C P3 131.2(4) . .
S1C C1C P3 119.0(3) . .
C1C C2C C3C 113.6(5) . .
C1C C2C H2C 123.2 . .
C3C C2C H2C 123.2 . .
C4C C3C C2C 114.1(5) . .
C4C C3C H3C 122.9 . .
C2C C3C H3C 122.9 . .
C3C C4C C5C 131.6(5) . .
C3C C4C S1C 109.5(4) . .
C5C C4C S1C 118.9(4) . .
C6C C5C C4C 128.1(6) . .
C6C C5C S2C 109.8(5) . .
C4C C5C S2C 122.0(5) . .
C5C C6C C7C 113.8(6) . .
C5C C6C H6C 123.1 . .
C7C C6C H6C 123.1 . .
C8C C7C C6C 113.5(6) . .
C8C C7C H7C 123.2 . .
C6C C7C H7C 123.2 . .
C7C C8C C9C 129.0(6) . .
C7C C8C S2C 110.1(5) . .
C9C C8C S2C 121.0(5) . .
C10C C9C C8C 129.6(6) . .
C10C C9C S3C 110.3(5) . .
C8C C9C S3C 120.1(5) . .
C9C C10C C11C 114.2(6) . .
C9C C10C H10C 122.9 . .
C11C C10C H10C 122.9 . .
C12C C11C C10C 112.3(7) . .
C12C C11C H11C 123.8 . .
C10C C11C H11C 123.8 . .
C11C C12C S3C 111.9(5) . .
C11C C12C H12C 124.1 . .
S3C C12C H12C 124.1 . .
C14C C13C P3 116.6(4) . .
C14C C13C H13E 108.1 . .
P3 C13C H13E 108.1 . .
C14C C13C H13F 108.1 . .
P3 C13C H13F 108.1 . .
H13E C13C H13F 107.3 . .
C13C C14C H14G 109.5 . .
C13C C14C H14H 109.5 . .
H14G C14C H14H 109.5 . .
C13C C14C H14I 109.5 . .
H14G C14C H14I 109.5 . .
H14H C14C H14I 109.5 . .
C16C C15C P3 111.6(4) . .
C16C C15C H15E 109.3 . .
P3 C15C H15E 109.3 . .
C16C C15C H15F 109.3 . .
P3 C15C H15F 109.3 . .
H15E C15C H15F 108.0 . .
C15C C16C H16G 109.5 . .
C15C C16C H16H 109.5 . .
H16G C16C H16H 109.5 . .
C15C C16C H16I 109.5 . .
H16G C16C H16I 109.5 . .
H16H C16C H16I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 S4 2.4433(13) .
W1 S2 2.4464(13) .
W1 S1 2.4604(13) .
W1 S3 2.4626(13) .
W1 P1 2.5522(13) .
W1 W3 2.6698(3) 3_775
W1 W3 2.6793(3) .
W1 W2 2.6817(3) 3_775
W1 W2 2.6867(3) .
W2 S1 2.4442(13) 3_775
W2 S2 2.4556(13) .
W2 S4 2.4663(13) 3_775
W2 S3 2.4667(13) .
W2 P2 2.5689(14) .
W2 W3 2.6758(3) 3_775
W2 W3 2.6789(3) .
W2 W1 2.6817(3) 3_775
W3 S4 2.4417(13) .
W3 S1 2.4472(13) 3_775
W3 S3 2.4560(13) .
W3 S2 2.4571(12) 3_775
W3 P3 2.5311(14) .
W3 W1 2.6698(3) 3_775
W3 W2 2.6758(3) 3_775
S1 W2 2.4442(13) 3_775
S1 W3 2.4472(13) 3_775
S2 W3 2.4571(12) 3_775
S4 W2 2.4663(13) 3_775
P1 C1A 1.810(5) .
P1 C13A 1.825(5) .
P1 C15A 1.832(5) .
S1A C4A 1.722(5) .
S1A C1A 1.726(5) .
S2A C8A 1.718(5) .
S2A C5A 1.728(5) .
S3A C12A 1.561(7) .
S3A C9A 1.618(6) .
C10A C11A 1.540(8) .
C10A C9A 1.636(6) .
C10A H10A 0.9500 .
C11A C12A 1.331(9) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C1A C2A 1.366(7) .
C2A C3A 1.425(7) .
C2A H2A 0.9500 .
C3A C4A 1.358(7) .
C3A H3A 0.9500 .
C4A C5A 1.456(7) .
C5A C6A 1.360(7) .
C6A C7A 1.412(7) .
C6A H6A 0.9500 .
C7A C8A 1.357(8) .
C7A H7A 0.9500 .
C8A C9A 1.469(8) .
C13A C14A 1.511(8) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A C16A 1.506(7) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
P2 C1B 1.801(6) .
P2 C15B 1.829(6) .
P2 C13B 1.849(6) .
S1B C4B 1.719(6) .
S1B C1B 1.733(5) .
S2B C5B 1.727(6) .
S2B C8B 1.735(6) .
S3B C12B 1.663(7) .
S3B C9B 1.696(7) .
C10B C11B 1.539(9) .
C10B C9B 1.561(9) .
C10B H10B 0.9500 .
C11B C12B 1.312(9) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C1B C2B 1.355(7) .
C2B C3B 1.399(8) .
C2B H2B 0.9500 .
C3B C4B 1.350(8) .
C3B H3B 0.9500 .
C4B C5B 1.461(8) .
C5B C6B 1.357(8) .
C6B C7B 1.414(8) .
C6B H6B 0.9500 .
C7B C8B 1.339(8) .
C7B H7B 0.9500 .
C8B C9B 1.462(8) .
C13B C14B 1.510(9) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B C16B 1.483(10) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
P3 C1C 1.800(5) .
P3 C15C 1.821(5) .
P3 C13C 1.841(5) .
S1C C4C 1.725(6) .
S1C C1C 1.727(5) .
S2C C8C 1.724(6) .
S2C C5C 1.727(6) .
S3C C12C 1.718(7) .
S3C C9C 1.728(6) .
C1C C2C 1.359(7) .
C2C C3C 1.409(8) .
C2C H2C 0.9500 .
C3C C4C 1.357(7) .
C3C H3C 0.9500 .
C4C C5C 1.438(8) .
C5C C6C 1.361(8) .
C6C C7C 1.405(8) .
C6C H6C 0.9500 .
C7C C8C 1.362(8) .
C7C H7C 0.9500 .
C8C C9C 1.460(8) .
C9C C10C 1.361(8) .
C10C C11C 1.393(8) .
C10C H10C 0.9500 .
C11C C12C 1.356(9) .
C11C H11C 0.9500 .
C12C H12C 0.9500 .
C13C C14C 1.532(7) .
C13C H13E 0.9900 .
C13C H13F 0.9900 .
C14C H14G 0.9800 .
C14C H14H 0.9800 .
C14C H14I 0.9800 .
C15C C16C 1.522(7) .
C15C H15E 0.9900 .
C15C H15F 0.9900 .
C16C H16G 0.9800 .
C16C H16H 0.9800 .
C16C H16I 0.9800 .
