#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017288
loop_
_publ_author_name
'Beheshti, Azizolla'
'Clegg, William'
'Dale, Sophie H.'
'Hyvadi, Reza'
_publ_section_title
;Bis(tetraphenylphosphonium)
 (hexasulfido-2κ²S¹,S⁶)di-μ-sulfido-disulfido-1κ²S-tungsten(VI)zinc(II)
 acetone solvate
;
_journal_coeditor_code           FG3117
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m331
_journal_page_last               m332
_journal_paper_doi               10.1107/S0108270109029072
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C24 H20 P)2 [W Zn S4 (S6)], C3 H6 O'
_chemical_formula_moiety         '2(C24 H20 P +), S10 W Zn 2-, C3 H6 O'
_chemical_formula_sum            'C51 H46 O P2 S10 W Zn'
_chemical_formula_weight         1306.64
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) (hexasulfido-2κ²S¹,S⁶)di-
μ-sulfido-disulfido-1κ²S-tungsten(VI)zinc(II) acetone solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   31.212(3)
_cell_length_b                   11.3211(9)
_cell_length_c                   15.1140(13)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.22
_cell_volume                     5340.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40633
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.292
_refine_diff_density_min         -3.270
_refine_ls_abs_structure_details 'Flack (1983), 4973 Friedel pairs'
_refine_ls_abs_structure_Flack   0.058(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10420
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+12.3406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                9214
_reflns_number_total             10420
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3117.cif
_cod_data_source_block           I
_cod_database_code               2017288
_cod_database_fobs_code          2017288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.900249(9) 0.29421(3) 0.49736(2) 0.01971(8) Uani d . 1 . .
Zn Zn1 0.84936(3) 0.30655(8) 0.66050(6) 0.0232(2) Uani d . 1 . .
S S1 0.94844(8) 0.1673(2) 0.46084(17) 0.0354(6) Uani d . 1 . .
S S2 0.89255(9) 0.4212(2) 0.39249(18) 0.0427(7) Uani d . 1 . .
S S3 0.91845(8) 0.3855(2) 0.62276(15) 0.0290(5) Uani d . 1 . .
S S4 0.83913(7) 0.1991(2) 0.52251(14) 0.0295(5) Uani d . 1 . .
S S5 0.79291(7) 0.43168(19) 0.64834(15) 0.0240(5) Uani d . 1 . .
S S6 0.79505(7) 0.53901(19) 0.75706(16) 0.0259(5) Uani d . 1 . .
S S7 0.76104(7) 0.4562(2) 0.85468(15) 0.0288(5) Uani d . 1 . .
S S8 0.80170(8) 0.3431(2) 0.92229(14) 0.0296(5) Uani d . 1 . .
S S9 0.80600(8) 0.1879(2) 0.85362(16) 0.0289(5) Uani d . 1 . .
S S10 0.86192(9) 0.1931(2) 0.78296(16) 0.0362(6) Uani d . 1 . .
P P1 0.64231(7) 0.32845(18) 0.76775(14) 0.0183(5) Uani d . 1 . .
C C1 0.5846(3) 0.3152(9) 0.7611(7) 0.030(2) Uani d U 1 . .
C C2 0.5630(3) 0.3778(10) 0.6962(7) 0.043(3) Uani d . 1 . .
H H2 0.5781 0.4317 0.6594 0.052 Uiso calc R 1 . .
C C3 0.5197(3) 0.3612(11) 0.6854(9) 0.057(4) Uani d . 1 . .
H H3 0.5048 0.4015 0.6397 0.069 Uiso calc R 1 . .
C C4 0.4980(4) 0.2856(11) 0.7414(11) 0.065(4) Uani d . 1 . .
H H4 0.4679 0.2762 0.7348 0.079 Uiso calc R 1 . .
C C5 0.5192(3) 0.2232(10) 0.8068(9) 0.049(3) Uani d U 1 . .
H H5 0.5041 0.1714 0.8452 0.058 Uiso calc R 1 . .
C C6 0.5637(3) 0.2387(8) 0.8149(7) 0.034(2) Uani d U 1 . .
H H6 0.5792 0.1954 0.8582 0.040 Uiso calc R 1 . .
C C7 0.6573(2) 0.4720(7) 0.7274(6) 0.0197(18) Uani d . 1 . .
C C8 0.6853(3) 0.4813(7) 0.6568(6) 0.0218(18) Uani d . 1 . .
H H8 0.6967 0.4126 0.6294 0.026 Uiso calc R 1 . .
C C9 0.6966(3) 0.5955(9) 0.6261(6) 0.031(2) Uani d . 1 . .
H H9 0.7153 0.6048 0.5769 0.037 Uiso calc R 1 . .
C C10 0.6801(3) 0.6924(8) 0.6689(7) 0.036(3) Uani d . 1 . .
H H10 0.6878 0.7693 0.6493 0.043 Uiso calc R 1 . .
C C11 0.6529(3) 0.6804(8) 0.7386(7) 0.031(2) Uani d . 1 . .
H H11 0.6427 0.7491 0.7679 0.037 Uiso calc R 1 . .
C C12 0.6399(3) 0.5711(7) 0.7676(6) 0.027(2) Uani d . 1 . .
H H12 0.6195 0.5637 0.8140 0.033 Uiso calc R 1 . .
C C13 0.6607(3) 0.3046(7) 0.8800(5) 0.0240(19) Uani d . 1 . .
C C14 0.6662(3) 0.3966(7) 0.9402(5) 0.0189(19) Uani d . 1 . .
H H14 0.6598 0.4757 0.9239 0.023 Uiso calc R 1 . .
C C15 0.6810(3) 0.3708(8) 1.0238(6) 0.029(2) Uani d . 1 . .
H H15 0.6851 0.4333 1.0649 0.035 Uiso calc R 1 . .
C C16 0.6899(3) 0.2575(8) 1.0491(6) 0.032(2) Uani d . 1 . .
H H16 0.7001 0.2418 1.1071 0.039 Uiso calc R 1 . .
C C17 0.6840(3) 0.1670(8) 0.9905(8) 0.042(2) Uani d . 1 . .
H H17 0.6895 0.0881 1.0085 0.050 Uiso calc R 1 . .
C C18 0.6699(3) 0.1895(8) 0.9044(6) 0.034(2) Uani d . 1 . .
H H18 0.6668 0.1268 0.8631 0.041 Uiso calc R 1 . .
C C19 0.6661(3) 0.2144(7) 0.7035(5) 0.0220(18) Uani d . 1 . .
C C20 0.6415(3) 0.1292(7) 0.6590(6) 0.026(2) Uani d . 1 . .
H H20 0.6111 0.1343 0.6603 0.031 Uiso calc R 1 . .
C C21 0.6608(3) 0.0387(7) 0.6136(6) 0.0244(19) Uani d . 1 . .
H H21 0.6439 -0.0199 0.5853 0.029 Uiso calc R 1 . .
C C22 0.7055(3) 0.0333(7) 0.6091(6) 0.026(2) Uani d . 1 . .
H H22 0.7189 -0.0269 0.5752 0.032 Uiso calc R 1 . .
C C23 0.7301(2) 0.1151(7) 0.6537(6) 0.0209(18) Uani d . 1 . .
H H23 0.7605 0.1098 0.6520 0.025 Uiso calc R 1 . .
C C24 0.7107(3) 0.2043(8) 0.7007(6) 0.0232(18) Uani d . 1 . .
H H24 0.7278 0.2599 0.7318 0.028 Uiso calc R 1 . .
P P2 0.89021(6) 0.80606(18) 0.85240(14) 0.0162(4) Uani d . 1 . .
C C25 0.8329(2) 0.8112(7) 0.8618(5) 0.0188(17) Uani d . 1 . .
C C26 0.8089(3) 0.8688(8) 0.7991(5) 0.0222(19) Uani d . 1 . .
H H26 0.8226 0.8999 0.7480 0.027 Uiso calc R 1 . .
C C27 0.7650(3) 0.8822(8) 0.8095(6) 0.037(2) Uani d . 1 . .
H H27 0.7486 0.9253 0.7675 0.044 Uiso calc R 1 . .
C C28 0.7452(3) 0.8307(8) 0.8834(6) 0.028(2) Uani d . 1 . .
H H28 0.7151 0.8363 0.8904 0.033 Uiso calc R 1 . .
C C29 0.7690(3) 0.7729(8) 0.9448(6) 0.030(2) Uani d . 1 . .
H H29 0.7553 0.7400 0.9953 0.035 Uiso calc R 1 . .
C C30 0.8129(3) 0.7610(7) 0.9352(5) 0.023(2) Uani d . 1 . .
H H30 0.8292 0.7192 0.9781 0.028 Uiso calc R 1 . .
C C31 0.9117(3) 0.9343(7) 0.9050(5) 0.0190(19) Uani d . 1 . .
C C32 0.9548(3) 0.9629(7) 0.8897(6) 0.0223(18) Uani d . 1 . .
H H32 0.9714 0.9188 0.8485 0.027 Uiso calc R 1 . .
C C33 0.9729(3) 1.0565(7) 0.9353(6) 0.028(2) Uani d . 1 . .
H H33 1.0024 1.0745 0.9271 0.034 Uiso calc R 1 . .
C C34 0.9486(3) 1.1240(7) 0.9926(8) 0.032(2) Uani d . 1 . .
H H34 0.9614 1.1889 1.0222 0.038 Uiso calc R 1 . .
C C35 0.9055(3) 1.0986(7) 1.0077(7) 0.027(2) Uani d . 1 . .
H H35 0.8890 1.1446 1.0477 0.033 Uiso calc R 1 . .
C C36 0.8872(3) 1.0032(7) 0.9621(5) 0.0237(19) Uani d . 1 . .
H H36 0.8577 0.9854 0.9703 0.028 Uiso calc R 1 . .
C C37 0.9124(2) 0.6770(7) 0.9056(6) 0.0204(19) Uani d . 1 . .
C C38 0.8960(3) 0.5636(7) 0.8858(6) 0.0251(19) Uani d . 1 . .
H H38 0.8711 0.5561 0.8502 0.030 Uiso calc R 1 . .
C C39 0.9160(3) 0.4639(9) 0.9177(6) 0.032(2) Uani d . 1 . .
H H39 0.9053 0.3875 0.9040 0.038 Uiso calc R 1 . .
C C40 0.9517(3) 0.4773(8) 0.9697(6) 0.029(2) Uani d . 1 . .
H H40 0.9657 0.4087 0.9916 0.035 Uiso calc R 1 . .
C C41 0.9678(3) 0.5865(8) 0.9913(9) 0.045(3) Uani d . 1 . .
H H41 0.9924 0.5936 1.0279 0.054 Uiso calc R 1 . .
C C42 0.9477(3) 0.6849(7) 0.9590(6) 0.028(2) Uani d . 1 . .
H H42 0.9585 0.7607 0.9740 0.034 Uiso calc R 1 . .
C C43 0.9054(3) 0.8085(8) 0.7379(6) 0.019(2) Uani d . 1 . .
C C44 0.9119(3) 0.9163(8) 0.6959(6) 0.030(2) Uani d . 1 . .
H H44 0.9083 0.9879 0.7279 0.036 Uiso calc R 1 . .
C C45 0.9236(3) 0.9193(8) 0.6074(6) 0.030(2) Uani d . 1 . .
H H45 0.9290 0.9930 0.5794 0.037 Uiso calc R 1 . .
C C46 0.9273(3) 0.8168(9) 0.5602(6) 0.035(2) Uani d . 1 . .
H H46 0.9350 0.8198 0.4994 0.042 Uiso calc R 1 . .
C C47 0.9199(3) 0.7079(8) 0.6006(6) 0.030(2) Uani d . 1 . .
H H47 0.9222 0.6369 0.5675 0.037 Uiso calc R 1 . .
C C48 0.9092(3) 0.7042(9) 0.6897(6) 0.031(2) Uani d . 1 . .
H H48 0.9044 0.6303 0.7178 0.037 Uiso calc R 1 . .
O O1 0.9245(3) 0.3443(7) 0.1413(5) 0.0510(19) Uani d . 1 . .
C C49 0.9542(3) 0.3344(9) 0.1924(7) 0.034(2) Uani d . 1 . .
C C50 0.9780(4) 0.4377(10) 0.2233(9) 0.060(4) Uani d . 1 . .
H H50A 1.0072 0.4354 0.1995 0.089 Uiso calc R 1 . .
H H50B 0.9791 0.4373 0.2881 0.089 Uiso calc R 1 . .
H H50C 0.9636 0.5098 0.2030 0.089 Uiso calc R 1 . .
C C51 0.9685(4) 0.2176(10) 0.2238(7) 0.052(3) Uani d . 1 . .
H H51A 0.9491 0.1566 0.2013 0.078 Uiso calc R 1 . .
H H51B 0.9682 0.2163 0.2887 0.078 Uiso calc R 1 . .
H H51C 0.9976 0.2022 0.2025 0.078 Uiso calc R 1 . .
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'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 W1 S2 . . 109.58(10) yes
S1 W1 S3 . . 110.44(10) yes
S1 W1 S4 . . 108.67(9) yes
S2 W1 S3 . . 110.13(10) yes
S2 W1 S4 . . 110.69(10) yes
S3 W1 S4 . . 107.31(8) yes
S3 Zn1 S4 . . 95.76(8) yes
S3 Zn1 S5 . . 116.45(9) yes
S3 Zn1 S10 . . 104.32(10) yes
S4 Zn1 S5 . . 98.08(9) yes
S4 Zn1 S10 . . 115.80(9) yes
S5 Zn1 S10 . . 123.33(9) yes
W1 S3 Zn1 . . 78.52(7) yes
W1 S4 Zn1 . . 77.99(7) yes
Zn1 S5 S6 . . 106.30(11) yes
S5 S6 S7 . . 106.88(13) yes
S6 S7 S8 . . 108.73(13) yes
S7 S8 S9 . . 108.71(14) yes
S8 S9 S10 . . 107.19(15) yes
Zn1 S10 S9 . . 107.01(13) yes
C1 P1 C7 . . 108.3(4) ?
C1 P1 C13 . . 110.8(5) ?
C1 P1 C19 . . 109.0(4) ?
C7 P1 C13 . . 111.7(4) ?
C7 P1 C19 . . 111.3(4) ?
C13 P1 C19 . . 105.8(4) ?
P1 C1 C2 . . 118.7(8) ?
P1 C1 C6 . . 119.9(9) ?
C2 C1 C6 . . 121.2(10) ?
C1 C2 H2 . . 120.2 ?
C1 C2 C3 . . 119.5(12) ?
H2 C2 C3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C2 C3 C4 . . 119.6(12) ?
H3 C3 C4 . . 120.2 ?
C3 C4 H4 . . 119.4 ?
C3 C4 C5 . . 121.3(10) ?
H4 C4 C5 . . 119.4 ?
C4 C5 H5 . . 120.9 ?
C4 C5 C6 . . 118.1(11) ?
H5 C5 C6 . . 120.9 ?
C1 C6 C5 . . 120.2(11) ?
C1 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
P1 C7 C8 . . 119.6(6) ?
P1 C7 C12 . . 118.8(7) ?
C8 C7 C12 . . 121.5(8) ?
C7 C8 H8 . . 120.7 ?
C7 C8 C9 . . 118.6(8) ?
H8 C8 C9 . . 120.7 ?
C8 C9 H9 . . 120.6 ?
C8 C9 C10 . . 118.7(8) ?
H9 C9 C10 . . 120.6 ?
C9 C10 H10 . . 119.4 ?
C9 C10 C11 . . 121.2(9) ?
H10 C10 C11 . . 119.4 ?
C10 C11 H11 . . 119.3 ?
C10 C11 C12 . . 121.5(9) ?
H11 C11 C12 . . 119.3 ?
C7 C12 C11 . . 118.3(9) ?
C7 C12 H12 . . 120.9 ?
C11 C12 H12 . . 120.9 ?
P1 C13 C14 . . 122.7(6) ?
P1 C13 C18 . . 117.1(7) ?
C14 C13 C18 . . 120.2(8) ?
C13 C14 H14 . . 120.6 ?
C13 C14 C15 . . 118.9(8) ?
H14 C14 C15 . . 120.6 ?
C14 C15 H15 . . 119.2 ?
C14 C15 C16 . . 121.6(9) ?
H15 C15 C16 . . 119.2 ?
C15 C16 H16 . . 120.2 ?
C15 C16 C17 . . 119.7(9) ?
H16 C16 C17 . . 120.2 ?
C16 C17 H17 . . 119.7 ?
C16 C17 C18 . . 120.6(8) ?
H17 C17 C18 . . 119.7 ?
C13 C18 C17 . . 119.1(9) ?
C13 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
P1 C19 C20 . . 122.2(7) ?
P1 C19 C24 . . 119.5(6) ?
C20 C19 C24 . . 118.3(8) ?
C19 C20 H20 . . 119.6 ?
C19 C20 C21 . . 120.8(8) ?
H20 C20 C21 . . 119.6 ?
C20 C21 H21 . . 120.2 ?
C20 C21 C22 . . 119.7(8) ?
H21 C21 C22 . . 120.2 ?
C21 C22 H22 . . 119.9 ?
C21 C22 C23 . . 120.2(8) ?
H22 C22 C23 . . 119.9 ?
C22 C23 H23 . . 120.0 ?
C22 C23 C24 . . 119.9(8) ?
H23 C23 C24 . . 120.0 ?
C19 C24 C23 . . 121.0(8) ?
C19 C24 H24 . . 119.5 ?
C23 C24 H24 . . 119.5 ?
C25 P2 C31 . . 108.2(4) ?
C25 P2 C37 . . 111.9(4) ?
C25 P2 C43 . . 109.8(4) ?
C31 P2 C37 . . 108.4(4) ?
C31 P2 C43 . . 108.5(4) ?
C37 P2 C43 . . 109.9(4) ?
P2 C25 C26 . . 120.3(6) ?
P2 C25 C30 . . 119.6(6) ?
C26 C25 C30 . . 120.0(8) ?
C25 C26 H26 . . 119.6 ?
C25 C26 C27 . . 120.8(8) ?
H26 C26 C27 . . 119.6 ?
C26 C27 H27 . . 120.7 ?
C26 C27 C28 . . 118.6(8) ?
H27 C27 C28 . . 120.7 ?
C27 C28 H28 . . 119.8 ?
C27 C28 C29 . . 120.4(8) ?
H28 C28 C29 . . 119.8 ?
C28 C29 H29 . . 119.5 ?
C28 C29 C30 . . 121.1(8) ?
H29 C29 C30 . . 119.5 ?
C25 C30 C29 . . 119.1(8) ?
C25 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
P2 C31 C32 . . 118.3(7) ?
P2 C31 C36 . . 121.7(6) ?
C32 C31 C36 . . 120.0(8) ?
C31 C32 H32 . . 120.5 ?
C31 C32 C33 . . 119.1(8) ?
H32 C32 C33 . . 120.5 ?
C32 C33 H33 . . 119.7 ?
C32 C33 C34 . . 120.7(8) ?
H33 C33 C34 . . 119.7 ?
C33 C34 H34 . . 119.4 ?
C33 C34 C35 . . 121.3(8) ?
H34 C34 C35 . . 119.4 ?
C34 C35 H35 . . 120.9 ?
C34 C35 C36 . . 118.2(9) ?
H35 C35 C36 . . 120.9 ?
C31 C36 C35 . . 120.7(8) ?
C31 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
P2 C37 C38 . . 120.2(6) ?
P2 C37 C42 . . 121.2(6) ?
C38 C37 C42 . . 118.3(7) ?
C37 C38 H38 . . 119.7 ?
C37 C38 C39 . . 120.5(8) ?
H38 C38 C39 . . 119.7 ?
C38 C39 H39 . . 120.7 ?
C38 C39 C40 . . 118.6(9) ?
H39 C39 C40 . . 120.7 ?
C39 C40 H40 . . 118.9 ?
C39 C40 C41 . . 122.2(8) ?
H40 C40 C41 . . 118.9 ?
C40 C41 H41 . . 120.7 ?
C40 C41 C42 . . 118.6(9) ?
H41 C41 C42 . . 120.7 ?
C37 C42 C41 . . 121.8(8) ?
C37 C42 H42 . . 119.1 ?
C41 C42 H42 . . 119.1 ?
P2 C43 C44 . . 119.5(7) ?
P2 C43 C48 . . 120.9(7) ?
C44 C43 C48 . . 119.5(9) ?
C43 C44 H44 . . 120.0 ?
C43 C44 C45 . . 120.0(9) ?
H44 C44 C45 . . 120.0 ?
C44 C45 H45 . . 119.8 ?
C44 C45 C46 . . 120.3(9) ?
H45 C45 C46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C45 C46 C47 . . 120.5(9) ?
H46 C46 C47 . . 119.8 ?
C46 C47 H47 . . 120.3 ?
C46 C47 C48 . . 119.4(9) ?
H47 C47 C48 . . 120.3 ?
C43 C48 C47 . . 120.2(9) ?
C43 C48 H48 . . 119.9 ?
C47 C48 H48 . . 119.9 ?
O1 C49 C50 . . 121.1(11) ?
O1 C49 C51 . . 121.3(10) ?
C50 C49 C51 . . 117.5(10) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C49 C51 H51A . . 109.5 ?
C49 C51 H51B . . 109.5 ?
C49 C51 H51C . . 109.5 ?
H51A C51 H51B . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 Zn1 . 2.9363(10) ?
W1 S1 . 2.152(2) yes
W1 S2 . 2.153(3) yes
W1 S3 . 2.232(2) yes
W1 S4 . 2.223(2) yes
Zn1 S3 . 2.403(3) yes
Zn1 S4 . 2.436(2) yes
Zn1 S5 . 2.268(2) yes
Zn1 S10 . 2.286(3) yes
S5 S6 . 2.045(3) yes
S6 S7 . 2.045(3) yes
S7 S8 . 2.072(3) yes
S8 S9 . 2.046(3) yes
S9 S10 . 2.047(4) yes
P1 C1 . 1.810(10) ?
P1 C7 . 1.797(8) ?
P1 C13 . 1.810(8) ?
P1 C19 . 1.777(9) ?
C1 C2 . 1.385(15) ?
C1 C6 . 1.355(14) ?
C2 H2 . 0.950 ?
C2 C3 . 1.375(14) ?
C3 H3 . 0.950 ?
C3 C4 . 1.382(18) ?
C4 H4 . 0.950 ?
C4 C5 . 1.383(18) ?
C5 H5 . 0.950 ?
C5 C6 . 1.408(13) ?
C6 H6 . 0.950 ?
C7 C8 . 1.384(11) ?
C7 C12 . 1.386(12) ?
C8 H8 . 0.950 ?
C8 C9 . 1.418(12) ?
C9 H9 . 0.950 ?
C9 C10 . 1.374(13) ?
C10 H10 . 0.950 ?
C10 C11 . 1.359(14) ?
C11 H11 . 0.950 ?
C11 C12 . 1.374(13) ?
C12 H12 . 0.950 ?
C13 C14 . 1.394(11) ?
C13 C18 . 1.385(11) ?
C14 H14 . 0.950 ?
C14 C15 . 1.376(11) ?
C15 H15 . 0.950 ?
C15 C16 . 1.367(13) ?
C16 H16 . 0.950 ?
C16 C17 . 1.367(14) ?
C17 H17 . 0.950 ?
C17 C18 . 1.397(15) ?
C18 H18 . 0.950 ?
C19 C20 . 1.404(11) ?
C19 C24 . 1.398(12) ?
C20 H20 . 0.950 ?
C20 C21 . 1.373(12) ?
C21 H21 . 0.950 ?
C21 C22 . 1.397(12) ?
C22 H22 . 0.950 ?
C22 C23 . 1.380(12) ?
C23 H23 . 0.950 ?
C23 C24 . 1.376(12) ?
C24 H24 . 0.950 ?
P2 C25 . 1.796(8) ?
P2 C31 . 1.786(8) ?
P2 C37 . 1.805(8) ?
P2 C43 . 1.794(10) ?
C25 C26 . 1.370(11) ?
C25 C30 . 1.394(11) ?
C26 H26 . 0.950 ?
C26 C27 . 1.390(13) ?
C27 H27 . 0.950 ?
C27 C28 . 1.401(13) ?
C28 H28 . 0.950 ?
C28 C29 . 1.357(12) ?
C29 H29 . 0.950 ?
C29 C30 . 1.386(11) ?
C30 H30 . 0.950 ?
C31 C32 . 1.405(11) ?
C31 C36 . 1.392(11) ?
C32 H32 . 0.950 ?
C32 C33 . 1.384(11) ?
C33 H33 . 0.950 ?
C33 C34 . 1.383(13) ?
C34 H34 . 0.950 ?
C34 C35 . 1.392(12) ?
C35 H35 . 0.950 ?
C35 C36 . 1.403(12) ?
C36 H36 . 0.950 ?
C37 C38 . 1.413(11) ?
C37 C42 . 1.369(11) ?
C38 H38 . 0.950 ?
C38 C39 . 1.377(12) ?
C39 H39 . 0.950 ?
C39 C40 . 1.372(12) ?
C40 H40 . 0.950 ?
C40 C41 . 1.374(13) ?
C41 H41 . 0.950 ?
C41 C42 . 1.370(11) ?
C42 H42 . 0.950 ?
C43 C44 . 1.391(13) ?
C43 C48 . 1.393(12) ?
C44 H44 . 0.950 ?
C44 C45 . 1.387(12) ?
C45 H45 . 0.950 ?
C45 C46 . 1.367(13) ?
C46 H46 . 0.950 ?
C46 C47 . 1.395(13) ?
C47 H47 . 0.950 ?
C47 C48 . 1.388(13) ?
C48 H48 . 0.950 ?
O1 C49 . 1.212(12) ?
C49 C50 . 1.462(14) ?
C49 C51 . 1.473(14) ?
C50 H50A . 0.980 ?
C50 H50B . 0.980 ?
C50 H50C . 0.980 ?
C51 H51A . 0.980 ?
C51 H51B . 0.980 ?
C51 H51C . 0.980 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 W1 S3 Zn1 . . . . -123.66(8) ?
S2 W1 S3 Zn1 . . . . 115.18(9) ?
S4 W1 S3 Zn1 . . . . -5.37(10) ?
S4 Zn1 S3 W1 . . . . 4.71(9) ?
S5 Zn1 S3 W1 . . . . -97.30(10) ?
S10 Zn1 S3 W1 . . . . 123.20(9) ?
S1 W1 S4 Zn1 . . . . 124.74(9) ?
S2 W1 S4 Zn1 . . . . -114.89(9) ?
S3 W1 S4 Zn1 . . . . 5.31(10) ?
S3 Zn1 S4 W1 . . . . -4.73(9) ?
S5 Zn1 S4 W1 . . . . 113.07(8) ?
S10 Zn1 S4 W1 . . . . -113.69(10) ?
S3 Zn1 S5 S6 . . . . -77.59(13) ?
S4 Zn1 S5 S6 . . . . -178.18(11) ?
S10 Zn1 S5 S6 . . . . 53.54(16) yes
Zn1 S5 S6 S7 . . . . -88.56(14) yes
S5 S6 S7 S8 . . . . 87.21(15) yes
S6 S7 S8 S9 . . . . -83.01(17) yes
S7 S8 S9 S10 . . . . 99.67(16) yes
S8 S9 S10 Zn1 . . . . -79.30(16) yes
S3 Zn1 S10 S9 . . . . 153.25(13) ?
S4 Zn1 S10 S9 . . . . -102.96(14) ?
S5 Zn1 S10 S9 . . . . 17.36(19) yes
C7 P1 C1 C2 . . . . 29.1(9) ?
C7 P1 C1 C6 . . . . -155.6(8) ?
C13 P1 C1 C2 . . . . 151.9(8) ?
C13 P1 C1 C6 . . . . -32.8(9) ?
C19 P1 C1 C2 . . . . -92.2(9) ?
C19 P1 C1 C6 . . . . 83.1(8) ?
P1 C1 C2 C3 . . . . 174.6(8) ?
C6 C1 C2 C3 . . . . -0.7(16) ?
C1 C2 C3 C4 . . . . 2.3(16) ?
C2 C3 C4 C5 . . . . -1.9(17) ?
C3 C4 C5 C6 . . . . -0.1(16) ?
P1 C1 C6 C5 . . . . -176.5(7) ?
C2 C1 C6 C5 . . . . -1.4(14) ?
C4 C5 C6 C1 . . . . 1.7(14) ?
C1 P1 C7 C8 . . . . -122.0(7) ?
C1 P1 C7 C12 . . . . 57.3(8) ?
C13 P1 C7 C8 . . . . 115.8(7) ?
C13 P1 C7 C12 . . . . -65.0(8) ?
C19 P1 C7 C8 . . . . -2.2(8) ?
C19 P1 C7 C12 . . . . 177.1(6) ?
P1 C7 C8 C9 . . . . 180.0(6) ?
C12 C7 C8 C9 . . . . 0.7(12) ?
C7 C8 C9 C10 . . . . 1.4(12) ?
C8 C9 C10 C11 . . . . -0.8(14) ?
C9 C10 C11 C12 . . . . -1.9(15) ?
C10 C11 C12 C7 . . . . 4.0(13) ?
P1 C7 C12 C11 . . . . 177.4(6) ?
C8 C7 C12 C11 . . . . -3.4(13) ?
C1 P1 C13 C14 . . . . -92.1(8) ?
C1 P1 C13 C18 . . . . 88.9(8) ?
C7 P1 C13 C14 . . . . 28.7(8) ?
C7 P1 C13 C18 . . . . -150.3(7) ?
C19 P1 C13 C14 . . . . 150.0(7) ?
C19 P1 C13 C18 . . . . -29.0(8) ?
P1 C13 C14 C15 . . . . -178.9(7) ?
C18 C13 C14 C15 . . . . 0.1(13) ?
C13 C14 C15 C16 . . . . -0.7(13) ?
C14 C15 C16 C17 . . . . -0.1(15) ?
C15 C16 C17 C18 . . . . 1.5(16) ?
P1 C13 C18 C17 . . . . -179.7(7) ?
C14 C13 C18 C17 . . . . 1.3(14) ?
C16 C17 C18 C13 . . . . -2.1(15) ?
C1 P1 C19 C20 . . . . -1.7(9) ?
C1 P1 C19 C24 . . . . -178.0(7) ?
C7 P1 C19 C20 . . . . -121.1(7) ?
C7 P1 C19 C24 . . . . 62.6(7) ?
C13 P1 C19 C20 . . . . 117.4(7) ?
C13 P1 C19 C24 . . . . -58.9(7) ?
P1 C19 C20 C21 . . . . -176.7(6) ?
C24 C19 C20 C21 . . . . -0.3(12) ?
C19 C20 C21 C22 . . . . -2.1(13) ?
C20 C21 C22 C23 . . . . 3.2(12) ?
C21 C22 C23 C24 . . . . -1.9(12) ?
C22 C23 C24 C19 . . . . -0.6(12) ?
P1 C19 C24 C23 . . . . 178.2(6) ?
C20 C19 C24 C23 . . . . 1.7(12) ?
C31 P2 C25 C26 . . . . 87.8(7) ?
C31 P2 C25 C30 . . . . -89.3(7) ?
C37 P2 C25 C26 . . . . -152.8(7) ?
C37 P2 C25 C30 . . . . 30.1(8) ?
C43 P2 C25 C26 . . . . -30.5(8) ?
C43 P2 C25 C30 . . . . 152.4(7) ?
P2 C25 C26 C27 . . . . -174.4(7) ?
C30 C25 C26 C27 . . . . 2.7(13) ?
C25 C26 C27 C28 . . . . -3.0(14) ?
C26 C27 C28 C29 . . . . 2.4(14) ?
C27 C28 C29 C30 . . . . -1.5(14) ?
C28 C29 C30 C25 . . . . 1.1(14) ?
P2 C25 C30 C29 . . . . 175.5(7) ?
C26 C25 C30 C29 . . . . -1.6(12) ?
C25 P2 C31 C32 . . . . -166.3(6) ?
C25 P2 C31 C36 . . . . 15.6(8) ?
C37 P2 C31 C32 . . . . 72.2(7) ?
C37 P2 C31 C36 . . . . -106.0(7) ?
C43 P2 C31 C32 . . . . -47.2(7) ?
C43 P2 C31 C36 . . . . 134.7(7) ?
P2 C31 C32 C33 . . . . -175.0(6) ?
C36 C31 C32 C33 . . . . 3.2(12) ?
C31 C32 C33 C34 . . . . -2.6(13) ?
C32 C33 C34 C35 . . . . 1.5(14) ?
C33 C34 C35 C36 . . . . -0.9(14) ?
P2 C31 C36 C35 . . . . 175.4(6) ?
C32 C31 C36 C35 . . . . -2.7(12) ?
C34 C35 C36 C31 . . . . 1.5(13) ?
C25 P2 C37 C38 . . . . 51.4(8) ?
C25 P2 C37 C42 . . . . -134.9(7) ?
C31 P2 C37 C38 . . . . 170.6(7) ?
C31 P2 C37 C42 . . . . -15.7(9) ?
C43 P2 C37 C38 . . . . -70.9(8) ?
C43 P2 C37 C42 . . . . 102.8(8) ?
P2 C37 C38 C39 . . . . 172.2(7) ?
C42 C37 C38 C39 . . . . -1.7(13) ?
C37 C38 C39 C40 . . . . 0.7(14) ?
C38 C39 C40 C41 . . . . 0.5(15) ?
C39 C40 C41 C42 . . . . -0.6(17) ?
P2 C37 C42 C41 . . . . -172.2(9) ?
C38 C37 C42 C41 . . . . 1.6(15) ?
C40 C41 C42 C37 . . . . -0.5(17) ?
C25 P2 C43 C44 . . . . 89.0(8) ?
C25 P2 C43 C48 . . . . -88.5(8) ?
C31 P2 C43 C44 . . . . -29.0(8) ?
C31 P2 C43 C48 . . . . 153.4(7) ?
C37 P2 C43 C44 . . . . -147.5(7) ?
C37 P2 C43 C48 . . . . 35.0(8) ?
P2 C43 C44 C45 . . . . -179.9(7) ?
C48 C43 C44 C45 . . . . -2.3(13) ?
C43 C44 C45 C46 . . . . 2.3(14) ?
C44 C45 C46 C47 . . . . -0.7(14) ?
C45 C46 C47 C48 . . . . -0.7(14) ?
C46 C47 C48 C43 . . . . 0.7(14) ?
P2 C43 C48 C47 . . . . 178.4(7) ?
C44 C43 C48 C47 . . . . 0.9(13) ?
