#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004002.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_1004002
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_contact_author
; 
Prof. Francis J. DiSalvo 
Department of Chemistry and Chemical Biology 
Cornell University 
Ithaca, NY 14853 
;
_publ_contact_author_email       fjd3@cornell.edu
_publ_contact_author_fax         607-255-4137
_publ_contact_author_phone       607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W₆S₈L₆ 
Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         W6S8(PC18H15)6(C6H6)
_chemical_formula_sum            'C114 H96 P6 S8 W6'
_chemical_formula_weight         3011.31
_chemical_melting_point          ?
_chemical_name_common            'Tungsten sulfide cluster with'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(triphenylphophine)
-hexa-tungsten-(benzene)solvate
;
_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                96.3869(9)
_cell_angle_beta                 93.7166(10)
_cell_angle_gamma                92.1225(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6107(6)
_cell_length_b                   16.6282(7)
_cell_length_c                   21.2344(9)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     5111.0(4)
_computing_cell_refinement       'Bruker SAINT Plus'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  ?
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39842
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    7.031
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.246069
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         21993
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0368
_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)+(0.0369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                14342
_reflns_number_total             21993
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1004002
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.207180(19) 0.134264(16) 0.235630(12) 0.01473(7) Uani 1 1 d . . .
W2 W 1.137859(19) 0.278979(17) 0.222396(13) 0.01587(7) Uani 1 1 d . . .
W3 W 1.297096(19) 0.241117(17) 0.173198(13) 0.01492(7) Uani 1 1 d . . .
W4 W 1.364660(19) 0.208695(17) 0.287555(12) 0.01513(7) Uani 1 1 d . . .
W5 W 1.205463(19) 0.247094(17) 0.336632(13) 0.01579(7) Uani 1 1 d . . .
W6 W 1.29539(2) 0.353617(17) 0.274001(13) 0.01641(7) Uani 1 1 d . . .
S7 S 1.06549(12) 0.17784(11) 0.28183(8) 0.0207(4) Uani 1 1 d . . .
S8 S 1.35314(13) 0.31549(11) 0.37662(8) 0.0207(4) Uani 1 1 d . . .
S9 S 1.15005(12) 0.17230(11) 0.13304(8) 0.0186(4) Uani 1 1 d . . .
S10 S 1.43692(12) 0.30998(11) 0.22855(8) 0.0214(4) Uani 1 1 d . . .
S11 S 1.14517(13) 0.37850(11) 0.31649(9) 0.0223(4) Uani 1 1 d . . .
S12 S 1.35807(12) 0.11076(10) 0.19325(8) 0.0184(4) Uani 1 1 d . . .
S13 S 1.27221(13) 0.11612(11) 0.34220(8) 0.0211(4) Uani 1 1 d . . .
S14 S 1.22983(13) 0.37169(11) 0.16821(8) 0.0211(4) Uani 1 1 d . . .
P1 P 1.13748(13) -0.01192(11) 0.20759(9) 0.0199(4) Uani 1 1 d . . .
P2 P 0.99369(13) 0.34899(12) 0.18684(9) 0.0218(4) Uani 1 1 d . . .
P3 P 1.34553(13) 0.25070(11) 0.06013(8) 0.0193(4) Uani 1 1 d . . .
P4 P 1.50839(13) 0.13593(11) 0.32052(8) 0.0191(4) Uani 1 1 d . . .
P5 P 1.15342(13) 0.23956(12) 0.44904(8) 0.0206(4) Uani 1 1 d . A .
P6 P 1.36043(14) 0.50109(11) 0.29664(9) 0.0218(4) Uani 1 1 d . . .
C101 C 1.0385(5) -0.0229(4) 0.1492(3) 0.0242(17) Uani 1 1 d . . .
C102 C 0.9613(6) 0.0202(5) 0.1607(4) 0.045(2) Uani 1 1 d . . .
H10A H 0.9614 0.0579 0.1965 0.054 Uiso 1 1 calc R . .
C103 C 0.8851(7) 0.0079(6) 0.1200(5) 0.056(3) Uani 1 1 d . . .
H10B H 0.8320 0.0339 0.1304 0.068 Uiso 1 1 calc R . .
C104 C 0.8844(7) -0.0418(6) 0.0641(5) 0.052(3) Uani 1 1 d . . .
H10C H 0.8321 -0.0492 0.0363 0.062 Uiso 1 1 calc R . .
C105 C 0.9601(7) -0.0789(7) 0.0508(5) 0.066(3) Uani 1 1 d . . .
H10D H 0.9617 -0.1107 0.0120 0.079 Uiso 1 1 calc R . .
C106 C 1.0375(6) -0.0719(6) 0.0930(4) 0.049(3) Uani 1 1 d . . .
H10E H 1.0890 -0.1007 0.0829 0.058 Uiso 1 1 calc R . .
C107 C 1.0948(6) -0.0628(5) 0.2738(4) 0.0289(19) Uani 1 1 d . . .
C108 C 1.1513(6) -0.0620(5) 0.3282(4) 0.034(2) Uani 1 1 d . . .
H10F H 1.2091 -0.0360 0.3307 0.040 Uiso 1 1 calc R . .
C109 C 1.1232(7) -0.0995(5) 0.3792(4) 0.045(3) Uani 1 1 d . . .
H10G H 1.1621 -0.0977 0.4159 0.054 Uiso 1 1 calc R . .
C110 C 1.0394(7) -0.1389(6) 0.3764(5) 0.052(3) Uani 1 1 d . . .
H11A H 1.0207 -0.1637 0.4108 0.062 Uiso 1 1 calc R . .
C111 C 0.9835(7) -0.1413(6) 0.3226(5) 0.057(3) Uani 1 1 d . . .
H11B H 0.9266 -0.1689 0.3202 0.068 Uiso 1 1 calc R . .
C112 C 1.0097(6) -0.1033(5) 0.2710(4) 0.045(2) Uani 1 1 d . . .
H11C H 0.9702 -0.1052 0.2346 0.054 Uiso 1 1 calc R . .
C113 C 1.2154(5) -0.0867(4) 0.1741(3) 0.0219(16) Uani 1 1 d . . .
C114 C 1.2191(6) -0.1642(5) 0.1919(4) 0.036(2) Uani 1 1 d . . .
H11D H 1.1794 -0.1804 0.2210 0.043 Uiso 1 1 calc R . .
C115 C 1.2810(7) -0.2181(5) 0.1671(4) 0.045(3) Uani 1 1 d . . .
H11E H 1.2822 -0.2701 0.1793 0.054 Uiso 1 1 calc R . .
C116 C 1.3405(6) -0.1948(5) 0.1245(4) 0.039(2) Uani 1 1 d . . .
H11F H 1.3834 -0.2303 0.1087 0.047 Uiso 1 1 calc R . .
C117 C 1.3366(6) -0.1191(5) 0.1054(4) 0.040(2) Uani 1 1 d . . .
H11G H 1.3766 -0.1033 0.0763 0.048 Uiso 1 1 calc R . .
C118 C 1.2732(6) -0.0661(5) 0.1294(4) 0.0309(19) Uani 1 1 d . . .
H11H H 1.2697 -0.0154 0.1149 0.037 Uiso 1 1 calc R . .
C201 C 0.8944(5) 0.3513(4) 0.2365(3) 0.0251(17) Uani 1 1 d D . .
C202 C 0.8110(5) 0.3766(5) 0.2119(4) 0.038(2) Uani 1 1 d D . .
H20A H 0.8062 0.3933 0.1715 0.045 Uiso 1 1 calc R . .
C203 C 0.7345(6) 0.3767(6) 0.2481(4) 0.047(3) Uani 1 1 d D . .
H20B H 0.6791 0.3948 0.2323 0.056 Uiso 1 1 calc R . .
C204 C 0.7413(6) 0.3502(5) 0.3069(4) 0.039(2) Uani 1 1 d D . .
H20C H 0.6895 0.3472 0.3299 0.047 Uiso 1 1 calc R . .
C205 C 0.8246(6) 0.3280(5) 0.3322(4) 0.040(2) Uani 1 1 d D . .
H20D H 0.8296 0.3130 0.3731 0.048 Uiso 1 1 calc R . .
C206 C 0.9015(5) 0.3282(5) 0.2963(3) 0.0293(18) Uani 1 1 d D . .
H20E H 0.9576 0.3125 0.3131 0.035 Uiso 1 1 calc R . .
C207 C 1.0173(6) 0.4566(5) 0.1817(4) 0.042(2) Uani 1 1 d D . .
C208 C 1.0621(6) 0.4799(6) 0.1292(5) 0.060(3) Uani 1 1 d D . .
H20F H 1.0775 0.4415 0.0968 0.072 Uiso 1 1 calc R . .
C209 C 1.0824(7) 0.5612(7) 0.1274(7) 0.099(6) Uani 1 1 d D . .
H20G H 1.1090 0.5768 0.0918 0.119 Uiso 1 1 calc R . .
C210 C 1.0658(8) 0.6194(7) 0.1742(8) 0.112(7) Uani 1 1 d D . .
H21A H 1.0832 0.6734 0.1721 0.134 Uiso 1 1 calc R . .
C211 C 1.0224(8) 0.5963(6) 0.2251(7) 0.093(5) Uani 1 1 d D . .
H21B H 1.0069 0.6352 0.2572 0.112 Uiso 1 1 calc R . .
C212 C 1.0016(7) 0.5150(5) 0.2287(5) 0.052(3) Uani 1 1 d D . .
H21C H 0.9760 0.5001 0.2649 0.062 Uiso 1 1 calc R . .
C213 C 0.9385(5) 0.3094(5) 0.1088(3) 0.0279(18) Uani 1 1 d . . .
C214 C 0.9303(5) 0.2248(6) 0.0949(4) 0.034(2) Uani 1 1 d . . .
H21D H 0.9559 0.1922 0.1236 0.041 Uiso 1 1 calc R . .
C215 C 0.8852(6) 0.1897(7) 0.0397(4) 0.050(3) Uani 1 1 d . . .
H21E H 0.8795 0.1336 0.0316 0.060 Uiso 1 1 calc R . .
C216 C 0.8487(7) 0.2359(8) -0.0034(4) 0.062(3) Uani 1 1 d . . .
H21F H 0.8189 0.2112 -0.0410 0.075 Uiso 1 1 calc R . .
C217 C 0.8554(6) 0.3177(8) 0.0079(5) 0.058(3) Uani 1 1 d . . .
H21G H 0.8298 0.3488 -0.0219 0.070 Uiso 1 1 calc R . .
C218 C 0.9014(5) 0.3566(6) 0.0652(4) 0.042(2) Uani 1 1 d . . .
H21H H 0.9062 0.4128 0.0730 0.051 Uiso 1 1 calc R . .
C301 C 1.2699(5) 0.3139(4) 0.0162(3) 0.0246(17) Uani 1 1 d . . .
C302 C 1.2989(7) 0.3843(5) -0.0057(5) 0.057(3) Uani 1 1 d . . .
H30A H 1.3603 0.4019 0.0001 0.069 Uiso 1 1 calc R . .
C303 C 1.2337(8) 0.4299(6) -0.0373(6) 0.080(4) Uani 1 1 d . . .
H30B H 1.2527 0.4778 -0.0524 0.096 Uiso 1 1 calc R . .
C304 C 1.1445(7) 0.4043(6) -0.0457(5) 0.065(3) Uani 1 1 d . . .
H30C H 1.1020 0.4355 -0.0653 0.078 Uiso 1 1 calc R . .
C305 C 1.1170(6) 0.3339(6) -0.0258(4) 0.048(3) Uani 1 1 d . . .
H30D H 1.0560 0.3155 -0.0336 0.057 Uiso 1 1 calc R . .
C306 C 1.1780(6) 0.2885(5) 0.0060(4) 0.037(2) Uani 1 1 d . . .
H30E H 1.1575 0.2408 0.0206 0.044 Uiso 1 1 calc R . .
C307 C 1.3503(5) 0.1605(5) 0.0034(3) 0.0243(17) Uani 1 1 d . . .
C308 C 1.3717(7) 0.0868(5) 0.0234(4) 0.049(3) Uani 1 1 d . . .
H30F H 1.3795 0.0811 0.0665 0.059 Uiso 1 1 calc R . .
C309 C 1.3813(9) 0.0219(6) -0.0218(5) 0.071(4) Uani 1 1 d . . .
H30G H 1.3944 -0.0277 -0.0078 0.085 Uiso 1 1 calc R . .
C310 C 1.3729(7) 0.0258(6) -0.0849(4) 0.050(3) Uani 1 1 d . . .
H31A H 1.3807 -0.0197 -0.1134 0.060 Uiso 1 1 calc R . .
C311 C 1.3526(7) 0.0988(6) -0.1063(4) 0.046(2) Uani 1 1 d . . .
H31B H 1.3477 0.1036 -0.1496 0.055 Uiso 1 1 calc R . .
C312 C 1.3396(6) 0.1646(5) -0.0626(4) 0.036(2) Uani 1 1 d . . .
H31C H 1.3234 0.2132 -0.0772 0.044 Uiso 1 1 calc R . .
C313 C 1.4599(5) 0.2978(5) 0.0589(3) 0.0238(17) Uani 1 1 d . . .
C314 C 1.4818(5) 0.3729(5) 0.0905(4) 0.0308(19) Uani 1 1 d . . .
H31D H 1.4361 0.4013 0.1105 0.037 Uiso 1 1 calc R . .
C315 C 1.5692(6) 0.4079(5) 0.0938(4) 0.036(2) Uani 1 1 d . . .
H31E H 1.5814 0.4600 0.1143 0.044 Uiso 1 1 calc R . .
C316 C 1.6384(6) 0.3652(6) 0.0664(4) 0.041(2) Uani 1 1 d . . .
H31F H 1.6978 0.3881 0.0690 0.049 Uiso 1 1 calc R . .
C317 C 1.6195(6) 0.2891(5) 0.0353(4) 0.037(2) Uani 1 1 d . . .
H31G H 1.6663 0.2602 0.0170 0.045 Uiso 1 1 calc R . .
C318 C 1.5312(5) 0.2548(5) 0.0308(4) 0.0288(18) Uani 1 1 d . . .
H31H H 1.5188 0.2034 0.0093 0.035 Uiso 1 1 calc R . .
C401 C 1.6116(5) 0.1458(4) 0.2764(3) 0.0224(16) Uani 1 1 d . . .
C402 C 1.6046(6) 0.1713(4) 0.2163(3) 0.0282(18) Uani 1 1 d . . .
H40A H 1.5477 0.1839 0.1986 0.034 Uiso 1 1 calc R . .
C403 C 1.6828(6) 0.1782(5) 0.1823(4) 0.037(2) Uani 1 1 d . . .
H40B H 1.6782 0.1936 0.1414 0.044 Uiso 1 1 calc R . .
C404 C 1.7670(6) 0.1617(5) 0.2104(4) 0.040(2) Uani 1 1 d . . .
H40C H 1.8196 0.1688 0.1887 0.048 Uiso 1 1 calc R . .
C405 C 1.7753(6) 0.1349(5) 0.2696(4) 0.039(2) Uani 1 1 d . . .
H40D H 1.8321 0.1222 0.2873 0.046 Uiso 1 1 calc R . .
C406 C 1.6960(6) 0.1274(5) 0.3024(4) 0.035(2) Uani 1 1 d . . .
H40E H 1.7004 0.1097 0.3425 0.041 Uiso 1 1 calc R . .
C407 C 1.4880(5) 0.0246(5) 0.3114(3) 0.0247(17) Uani 1 1 d . . .
C408 C 1.4361(5) -0.0139(5) 0.3518(4) 0.0322(19) Uani 1 1 d . . .
H40F H 1.4139 0.0160 0.3868 0.039 Uiso 1 1 calc R . .
C409 C 1.4166(6) -0.0967(5) 0.3411(4) 0.035(2) Uani 1 1 d . . .
H40G H 1.3814 -0.1214 0.3691 0.042 Uiso 1 1 calc R . .
C410 C 1.4480(6) -0.1429(6) 0.2899(4) 0.044(2) Uani 1 1 d . . .
H41A H 1.4346 -0.1984 0.2828 0.053 Uiso 1 1 calc R . .
C411 C 1.5002(7) -0.1042(5) 0.2493(4) 0.044(2) Uani 1 1 d . . .
H41B H 1.5224 -0.1345 0.2145 0.053 Uiso 1 1 calc R . .
C412 C 1.5199(6) -0.0231(5) 0.2588(4) 0.0309(19) Uani 1 1 d . . .
H41C H 1.5548 0.0012 0.2304 0.037 Uiso 1 1 calc R . .
C413 C 1.5565(5) 0.1604(5) 0.4018(3) 0.0245(17) Uani 1 1 d . . .
C414 C 1.5902(6) 0.1029(6) 0.4399(3) 0.036(2) Uani 1 1 d . . .
H41D H 1.5825 0.0481 0.4251 0.043 Uiso 1 1 calc R . .
C415 C 1.6348(6) 0.1262(6) 0.4991(4) 0.040(2) Uani 1 1 d . . .
H41E H 1.6546 0.0874 0.5246 0.048 Uiso 1 1 calc R . .
C416 C 1.6496(6) 0.2072(6) 0.5197(4) 0.039(2) Uani 1 1 d . . .
H41F H 1.6805 0.2232 0.5590 0.046 Uiso 1 1 calc R . .
C417 C 1.6188(6) 0.2650(6) 0.4824(4) 0.041(2) Uani 1 1 d . . .
H41G H 1.6304 0.3198 0.4961 0.049 Uiso 1 1 calc R . .
C418 C 1.5706(5) 0.2414(5) 0.4246(4) 0.0314(19) Uani 1 1 d . . .
H41H H 1.5474 0.2805 0.4006 0.038 Uiso 1 1 calc R . .
C501 C 1.2261(5) 0.1829(5) 0.4999(3) 0.0269(18) Uani 1 1 d . . .
C502 C 1.3212(5) 0.1903(5) 0.4994(4) 0.0311(19) Uani 1 1 d . . .
H50A H 1.3469 0.2203 0.4700 0.037 Uiso 1 1 calc R . .
C503 C 1.3794(6) 0.1539(6) 0.5417(4) 0.042(2) Uani 1 1 d . . .
H50B H 1.4428 0.1596 0.5405 0.050 Uiso 1 1 calc R . .
C504 C 1.3414(6) 0.1097(5) 0.5848(4) 0.041(2) Uani 1 1 d . . .
H50C H 1.3795 0.0860 0.6136 0.049 Uiso 1 1 calc R . .
C505 C 1.2480(7) 0.0999(5) 0.5863(5) 0.048(3) Uani 1 1 d . . .
H50D H 1.2232 0.0697 0.6159 0.057 Uiso 1 1 calc R . .
C506 C 1.1907(5) 0.1349(5) 0.5436(4) 0.034(2) Uani 1 1 d . . .
H50E H 1.1275 0.1263 0.5439 0.041 Uiso 1 1 calc R . .
C507 C 1.0412(5) 0.1872(5) 0.4475(3) 0.0223(17) Uani 1 1 d . . .
C508 C 0.9628(5) 0.2267(5) 0.4624(4) 0.0316(19) Uani 1 1 d . . .
H50F H 0.9673 0.2820 0.4756 0.038 Uiso 1 1 calc R . .
C509 C 0.8765(6) 0.1859(6) 0.4581(4) 0.046(2) Uani 1 1 d . . .
H50G H 0.8241 0.2136 0.4678 0.055 Uiso 1 1 calc R . .
C510 C 0.8715(6) 0.1039(5) 0.4392(4) 0.035(2) Uani 1 1 d . . .
H51A H 0.8153 0.0753 0.4376 0.042 Uiso 1 1 calc R . .
C511 C 0.9471(6) 0.0644(5) 0.4228(4) 0.043(2) Uani 1 1 d . . .
H51B H 0.9416 0.0093 0.4086 0.051 Uiso 1 1 calc R . .
C512 C 1.0348(3) 0.1048(3) 0.4268(2) 0.035(2) Uani 1 1 d . . .
H51C H 1.0866 0.0770 0.4159 0.042 Uiso 1 1 calc R . .
C601 C 1.4573(3) 0.5201(3) 0.3557(2) 0.0272(18) Uani 1 1 d R . .
C602 C 1.5192(3) 0.4625(3) 0.3644(2) 0.038(2) Uani 1 1 d R . .
H60A H 1.5131 0.4131 0.3388 0.045 Uiso 1 1 calc R . .
C603 C 1.5918(6) 0.4762(6) 0.4109(4) 0.050(3) Uani 1 1 d . . .
H60B H 1.6333 0.4358 0.4157 0.061 Uiso 1 1 calc R . .
C604 C 1.6031(7) 0.5471(7) 0.4491(5) 0.058(3) Uani 1 1 d . . .
H60C H 1.6503 0.5548 0.4811 0.070 Uiso 1 1 calc R . .
C605 C 1.5435(8) 0.6075(7) 0.4399(5) 0.073(4) Uani 1 1 d . . .
H60D H 1.5515 0.6575 0.4645 0.088 Uiso 1 1 calc R . .
C606 C 1.4715(7) 0.5937(6) 0.3937(5) 0.052(3) Uani 1 1 d . . .
H60E H 1.4314 0.6349 0.3880 0.062 Uiso 1 1 calc R . .
C607 C 1.3989(6) 0.5462(4) 0.2274(4) 0.0282(18) Uani 1 1 d . . .
C608 C 1.3376(6) 0.5505(4) 0.1745(4) 0.0288(18) Uani 1 1 d . . .
H60F H 1.2767 0.5325 0.1755 0.035 Uiso 1 1 calc R . .
C609 C 1.3664(7) 0.5813(5) 0.1211(4) 0.039(2) Uani 1 1 d . . .
H60G H 1.3253 0.5829 0.0859 0.047 Uiso 1 1 calc R . .
C610 C 1.4572(7) 0.6100(5) 0.1197(4) 0.047(3) Uani 1 1 d . . .
H61A H 1.4768 0.6306 0.0836 0.056 Uiso 1 1 calc R . .
C611 C 1.5156(7) 0.6076(6) 0.1701(5) 0.054(3) Uani 1 1 d . . .
H61B H 1.5758 0.6274 0.1690 0.065 Uiso 1 1 calc R . .
C612 C 1.4890(6) 0.5762(5) 0.2245(4) 0.040(2) Uani 1 1 d . . .
H61C H 1.5312 0.5752 0.2591 0.048 Uiso 1 1 calc R . .
C613 C 1.2795(5) 0.5750(4) 0.3294(3) 0.0260(18) Uani 1 1 d . . .
C614 C 1.2372(6) 0.5553(5) 0.3825(4) 0.039(2) Uani 1 1 d . . .
H61D H 1.2501 0.5077 0.3998 0.046 Uiso 1 1 calc R . .
C615 C 1.1744(7) 0.6086(6) 0.4097(5) 0.057(3) Uani 1 1 d . . .
H61E H 1.1442 0.5950 0.4446 0.069 Uiso 1 1 calc R . .
C616 C 1.1569(7) 0.6797(6) 0.3859(5) 0.053(3) Uani 1 1 d . . .
H61F H 1.1165 0.7155 0.4048 0.063 Uiso 1 1 calc R . .
C617 C 1.2006(7) 0.6973(6) 0.3334(4) 0.051(3) Uani 1 1 d . . .
H61G H 1.1886 0.7456 0.3168 0.061 Uiso 1 1 calc R . .
C618 C 1.2631(4) 0.6450(4) 0.3037(2) 0.039(2) Uani 1 1 d . . .
H61H H 1.2918 0.6579 0.2681 0.047 Uiso 1 1 calc R . .
C1S C 1.3085(4) 0.2828(4) 0.7029(2) 0.116(5) Uiso 1 1 d R . .
H1SA H 1.3447 0.2731 0.6686 0.139 Uiso 1 1 calc R . .
C2S C 1.2827(4) 0.2195(4) 0.7365(2) 0.118(5) Uiso 1 1 d R . .
H2SA H 1.3015 0.1675 0.7247 0.142 Uiso 1 1 calc R . .
C3S C 1.2287(4) 0.2340(4) 0.7878(2) 0.131(6) Uiso 1 1 d R . .
H3SA H 1.2114 0.1917 0.8103 0.157 Uiso 1 1 calc R . .
C4S C 1.2006(4) 0.3118(4) 0.8054(2) 0.135(6) Uiso 1 1 d R . .
H4SA H 1.1645 0.3215 0.8397 0.162 Uiso 1 1 calc R . .
C5S C 1.2264(4) 0.3750(4) 0.7717(2) 0.144(7) Uiso 1 1 d R . .
H5SA H 1.2076 0.4271 0.7835 0.172 Uiso 1 1 calc R . .
C6S C 1.2804(4) 0.3605(4) 0.7205(2) 0.121(6) Uiso 1 1 d R . .
H6SA H 1.2977 0.4029 0.6980 0.146 Uiso 1 1 calc R . .
C513 C 1.1372(5) 0.3324(5) 0.5028(3) 0.0295(18) Uiso 1 1 d D . .
C514 C 1.1361(5) 0.3279(4) 0.5648(3) 0.070(4) Uiso 0.746(11) 1 d PD A 1
H51D H 1.1428 0.2781 0.5803 0.084 Uiso 0.746(11) 1 calc PR A 1
C515 C 1.1249(5) 0.3965(4) 0.6068(3) 0.087(6) Uiso 0.746(11) 1 d PRD A 1
H51E H 1.1290 0.3934 0.6504 0.104 Uiso 0.746(11) 1 calc PR A 1
C524 C 1.0942(5) 0.3140(4) 0.5618(3) 0.032(8) Uiso 0.254(11) 1 d PRD A 2
H52A H 1.0732 0.2635 0.5711 0.039 Uiso 0.254(11) 1 calc PR A 2
C525 C 1.0914(5) 0.3943(4) 0.6034(3) 0.021(7) Uiso 0.254(11) 1 d PRD A 2
H52C H 1.0776 0.3925 0.6453 0.025 Uiso 0.254(11) 1 calc PR A 2
C516 C 1.1076(5) 0.4699(4) 0.5837(3) 0.100(5) Uiso 1 1 d RD . .
H51F H 1.1002 0.5159 0.6118 0.120 Uiso 1 1 calc R A 1
C517 C 1.1015(5) 0.4746(4) 0.5187(3) 0.208(14) Uiso 0.746(11) 1 d PRD A 1
H51G H 1.0900 0.5237 0.5032 0.250 Uiso 0.746(11) 1 calc PR A 1
C518 C 1.1127(5) 0.4059(4) 0.4767(3) 0.108(7) Uiso 0.746(11) 1 d PRD A 1
H51H H 1.1046 0.4072 0.4330 0.130 Uiso 0.746(11) 1 calc PR A 1
C527 C 1.1692(14) 0.4731(11) 0.5364(8) 0.010(5) Uiso 0.254(11) 1 d PD A 2
H52D H 1.2051 0.5197 0.5335 0.012 Uiso 0.254(11) 1 calc PR A 2
C528 C 1.1748(13) 0.4030(8) 0.4932(8) 0.001(5) Uiso 0.254(11) 1 d PD A 2
H52E H 1.2059 0.4067 0.4567 0.001 Uiso 0.254(11) 1 calc PR A 2
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
_geom_angle_publ_flag
S9 W1 S7 90.12(6) . . ?
S9 W1 S13 171.90(6) . . ?
S7 W1 S13 89.24(6) . . ?
S9 W1 S12 89.61(6) . . ?
S7 W1 S12 171.74(6) . . ?
S13 W1 S12 89.86(6) . . ?
S9 W1 P1 91.49(6) . . ?
S7 W1 P1 90.89(6) . . ?
S13 W1 P1 96.59(6) . . ?
S12 W1 P1 97.37(6) . . ?
S9 W1 W2 57.42(4) . . ?
S7 W1 W2 57.11(4) . . ?
S13 W1 W2 115.89(5) . . ?
S12 W1 W2 116.26(4) . . ?
P1 W1 W2 131.73(5) . . ?
S9 W1 W4 116.77(4) . . ?
S7 W1 W4 116.93(5) . . ?
S13 W1 W4 56.71(4) . . ?
S12 W1 W4 56.18(4) . . ?
P1 W1 W4 138.56(5) . . ?
W2 W1 W4 89.704(13) . . ?
S9 W1 W3 56.92(4) . . ?
S7 W1 W3 116.96(4) . . ?
S13 W1 W3 116.50(4) . . ?
S12 W1 W3 56.47(4) . . ?
P1 W1 W3 135.43(4) . . ?
W2 W1 W3 59.883(11) . . ?
W4 W1 W3 59.880(10) . . ?
S9 W1 W5 117.10(5) . . ?
S7 W1 W5 57.14(4) . . ?
S13 W1 W5 56.20(4) . . ?
S12 W1 W5 115.95(4) . . ?
P1 W1 W5 134.64(4) . . ?
W2 W1 W5 59.737(11) . . ?
W4 W1 W5 59.831(11) . . ?
W3 W1 W5 89.718(12) . . ?
S14 W2 S11 89.90(6) . . ?
S14 W2 S7 172.03(6) . . ?
S11 W2 S7 90.32(6) . . ?
S14 W2 S9 89.59(6) . . ?
S11 W2 S9 172.39(6) . . ?
S7 W2 S9 89.14(6) . . ?
S14 W2 P2 89.24(6) . . ?
S11 W2 P2 85.63(6) . . ?
S7 W2 P2 98.72(6) . . ?
S9 W2 P2 101.95(6) . . ?
S14 W2 W5 116.71(5) . . ?
S11 W2 W5 57.16(4) . . ?
S7 W2 W5 57.22(4) . . ?
S9 W2 W5 116.60(4) . . ?
P2 W2 W5 132.20(4) . . ?
S14 W2 W3 56.36(4) . . ?
S11 W2 W3 117.12(5) . . ?
S7 W2 W3 116.77(5) . . ?
S9 W2 W3 56.72(4) . . ?
P2 W2 W3 136.18(4) . . ?
W5 W2 W3 90.194(13) . . ?
S14 W2 W1 116.47(5) . . ?
S11 W2 W1 117.41(4) . . ?
S7 W2 W1 56.65(4) . . ?
S9 W2 W1 56.37(4) . . ?
P2 W2 W1 143.78(5) . . ?
W5 W2 W1 60.291(11) . . ?
W3 W2 W1 60.155(10) . . ?
S14 W2 W6 56.62(4) . . ?
S11 W2 W6 57.09(4) . . ?
S7 W2 W6 117.31(4) . . ?
S9 W2 W6 116.72(4) . . ?
P2 W2 W6 125.77(5) . . ?
W5 W2 W6 60.159(11) . . ?
W3 W2 W6 60.062(11) . . ?
W1 W2 W6 90.383(13) . . ?
S14 W3 S12 172.05(6) . . ?
S14 W3 S9 90.27(6) . . ?
S12 W3 S9 89.75(6) . . ?
S14 W3 S10 89.52(6) . . ?
S12 W3 S10 89.34(6) . . ?
S9 W3 S10 171.95(6) . . ?
S14 W3 P3 87.36(6) . . ?
S12 W3 P3 100.59(6) . . ?
S9 W3 P3 91.81(6) . . ?
S10 W3 P3 96.23(6) . . ?
S14 W3 W2 56.81(4) . . ?
S12 W3 W2 117.01(4) . . ?
S9 W3 W2 57.32(4) . . ?
S10 W3 W2 116.32(4) . . ?
P3 W3 W2 128.89(4) . . ?
S14 W3 W4 116.77(5) . . ?
S12 W3 W4 56.42(4) . . ?
S9 W3 W4 116.43(4) . . ?
S10 W3 W4 56.82(4) . . ?
P3 W3 W4 141.11(4) . . ?
W2 W3 W4 89.815(12) . . ?
S14 W3 W6 56.74(4) . . ?
S12 W3 W6 116.48(4) . . ?
S9 W3 W6 117.29(4) . . ?
S10 W3 W6 56.35(4) . . ?
P3 W3 W6 131.32(4) . . ?
W2 W3 W6 60.037(11) . . ?
W4 W3 W6 60.091(11) . . ?
S14 W3 W1 116.73(4) . . ?
S12 W3 W1 57.14(4) . . ?
S9 W3 W1 56.47(4) . . ?
S10 W3 W1 116.75(4) . . ?
P3 W3 W1 137.76(4) . . ?
W2 W3 W1 59.962(10) . . ?
W4 W3 W1 59.994(10) . . ?
W6 W3 W1 90.258(12) . . ?
S12 W4 S13 90.72(6) . . ?
S12 W4 S10 89.89(6) . . ?
S13 W4 S10 171.93(6) . . ?
S12 W4 S8 172.38(6) . . ?
S13 W4 S8 89.62(6) . . ?
S10 W4 S8 88.73(6) . . ?
S12 W4 P4 84.25(6) . . ?
S13 W4 P4 89.30(6) . . ?
S10 W4 P4 98.77(6) . . ?
S8 W4 P4 103.36(6) . . ?
S12 W4 W5 117.47(4) . . ?
S13 W4 W5 56.38(4) . . ?
S10 W4 W5 116.47(5) . . ?
S8 W4 W5 56.87(4) . . ?
P4 W4 W5 137.14(4) . . ?
S12 W4 W3 56.88(4) . . ?
S13 W4 W3 116.90(4) . . ?
S10 W4 W3 57.20(4) . . ?
S8 W4 W3 116.43(4) . . ?
P4 W4 W3 131.06(4) . . ?
W5 W4 W3 90.079(13) . . ?
S12 W4 W1 57.33(4) . . ?
S13 W4 W1 56.87(4) . . ?
S10 W4 W1 117.26(4) . . ?
S8 W4 W1 117.02(4) . . ?
P4 W4 W1 124.72(4) . . ?
W5 W4 W1 60.214(11) . . ?
W3 W4 W1 60.126(10) . . ?
S12 W4 W6 116.88(4) . . ?
S13 W4 W6 116.41(5) . . ?
S10 W4 W6 56.43(4) . . ?
S8 W4 W6 56.45(4) . . ?
P4 W4 W6 144.81(4) . . ?
W5 W4 W6 60.070(10) . . ?
W3 W4 W6 60.022(11) . . ?
W1 W4 W6 90.294(13) . . ?
S13 W5 S11 172.28(6) . . ?
S13 W5 S8 90.18(6) . . ?
S11 W5 S8 89.62(6) . . ?
S13 W5 S7 89.28(6) . . ?
S11 W5 S7 89.85(6) . . ?
S8 W5 S7 172.08(6) . . ?
S13 W5 P5 88.24(6) . . ?
S11 W5 P5 99.48(6) . . ?
S8 W5 P5 92.70(6) . . ?
S7 W5 P5 95.18(6) . . ?
S13 W5 W2 116.86(4) . . ?
S11 W5 W2 56.66(4) . . ?
S8 W5 W2 116.56(4) . . ?
S7 W5 W2 57.01(4) . . ?
P5 W5 W2 139.71(5) . . ?
S13 W5 W4 56.97(4) . . ?
S11 W5 W4 116.91(4) . . ?
S8 W5 W4 57.15(4) . . ?
S7 W5 W4 116.39(4) . . ?
P5 W5 W4 130.21(4) . . ?
W2 W5 W4 89.911(12) . . ?
S13 W5 W6 117.00(4) . . ?
S11 W5 W6 56.91(4) . . ?
S8 W5 W6 56.53(4) . . ?
S7 W5 W6 117.01(4) . . ?
P5 W5 W6 137.70(5) . . ?
W2 W5 W6 60.067(11) . . ?
W4 W5 W6 60.072(10) . . ?
S13 W5 W1 56.93(4) . . ?
S11 W5 W1 116.59(5) . . ?
S8 W5 W1 117.04(5) . . ?
S7 W5 W1 56.47(4) . . ?
P5 W5 W1 131.76(5) . . ?
W2 W5 W1 59.972(11) . . ?
W4 W5 W1 59.955(11) . . ?
W6 W5 W1 90.146(12) . . ?
S14 W6 S10 89.88(6) . . ?
S14 W6 S8 171.86(6) . . ?
S10 W6 S8 89.60(6) . . ?
S14 W6 S11 89.53(6) . . ?
S10 W6 S11 172.28(6) . . ?
S8 W6 S11 89.89(6) . . ?
S14 W6 P6 93.75(6) . . ?
S10 W6 P6 91.31(6) . . ?
S8 W6 P6 94.38(6) . . ?
S11 W6 P6 96.41(6) . . ?
S14 W6 W2 56.63(4) . . ?
S10 W6 W2 117.16(5) . . ?
S8 W6 W2 116.74(4) . . ?
S11 W6 W2 56.53(5) . . ?
P6 W6 W2 136.27(5) . . ?
S14 W6 W3 56.30(4) . . ?
S10 W6 W3 57.32(5) . . ?
S8 W6 W3 117.05(5) . . ?
S11 W6 W3 116.39(5) . . ?
P6 W6 W3 132.92(4) . . ?
W2 W6 W3 59.901(11) . . ?
S14 W6 W5 116.34(4) . . ?
S10 W6 W5 116.85(4) . . ?
S8 W6 W5 57.01(4) . . ?
S11 W6 W5 56.85(4) . . ?
P6 W6 W5 137.18(4) . . ?
W2 W6 W5 59.774(11) . . ?
W3 W6 W5 89.879(12) . . ?
S14 W6 W4 116.12(4) . . ?
S10 W6 W4 57.02(4) . . ?
S8 W6 W4 57.21(5) . . ?
S11 W6 W4 116.64(4) . . ?
P6 W6 W4 134.04(5) . . ?
W2 W6 W4 89.619(13) . . ?
W3 W6 W4 59.887(11) . . ?
W5 W6 W4 59.858(10) . . ?
W1 S7 W2 66.23(4) . . ?
W1 S7 W5 66.39(5) . . ?
W2 S7 W5 65.77(4) . . ?
W6 S8 W5 66.46(5) . . ?
W6 S8 W4 66.34(5) . . ?
W5 S8 W4 65.98(5) . . ?
W1 S9 W3 66.61(5) . . ?
W1 S9 W2 66.21(5) . . ?
W3 S9 W2 65.96(5) . . ?
W6 S10 W4 66.55(4) . . ?
W6 S10 W3 66.33(5) . . ?
W4 S10 W3 65.98(5) . . ?
W2 S11 W5 66.18(5) . . ?
W2 S11 W6 66.38(5) . . ?
W5 S11 W6 66.23(5) . . ?
W4 S12 W3 66.70(5) . . ?
W4 S12 W1 66.49(5) . . ?
W3 S12 W1 66.39(5) . . ?
W5 S13 W4 66.65(4) . . ?
W5 S13 W1 66.87(4) . . ?
W4 S13 W1 66.43(4) . . ?
W3 S14 W6 66.96(4) . . ?
W3 S14 W2 66.83(4) . . ?
W6 S14 W2 66.74(4) . . ?
C101 P1 C113 103.0(3) . . ?
C101 P1 C107 102.7(3) . . ?
C113 P1 C107 101.2(3) . . ?
C101 P1 W1 115.3(2) . . ?
C113 P1 W1 115.7(2) . . ?
C107 P1 W1 116.8(3) . . ?
C207 P2 C213 104.8(4) . . ?
C207 P2 C201 101.9(4) . . ?
C213 P2 C201 101.1(3) . . ?
C207 P2 W2 111.8(3) . . ?
C213 P2 W2 116.0(3) . . ?
C201 P2 W2 119.3(2) . . ?
C313 P3 C307 102.3(3) . . ?
C313 P3 C301 104.7(3) . . ?
C307 P3 C301 101.9(3) . . ?
C313 P3 W3 112.8(2) . . ?
C307 P3 W3 121.3(2) . . ?
C301 P3 W3 112.1(2) . . ?
C413 P4 C401 100.9(3) . . ?
C413 P4 C407 104.4(3) . . ?
C401 P4 C407 101.1(3) . . ?
C413 P4 W4 117.2(2) . . ?
C401 P4 W4 119.1(2) . . ?
C407 P4 W4 111.9(2) . . ?
C507 P5 C501 103.2(3) . . ?
C507 P5 C513 101.4(3) . . ?
C501 P5 C513 101.4(3) . . ?
C507 P5 W5 111.7(2) . . ?
C501 P5 W5 115.6(2) . . ?
C513 P5 W5 121.2(2) . . ?
C601 P6 C607 104.2(3) . . ?
C601 P6 C613 100.7(3) . . ?
C607 P6 C613 102.9(3) . . ?
C601 P6 W6 116.57(17) . . ?
C607 P6 W6 115.3(3) . . ?
C613 P6 W6 115.2(2) . . ?
C106 C101 C102 117.2(8) . . ?
C106 C101 P1 122.8(6) . . ?
C102 C101 P1 120.1(6) . . ?
C103 C102 C101 120.4(9) . . ?
C102 C103 C104 121.8(9) . . ?
C105 C104 C103 117.9(9) . . ?
C104 C105 C106 122.0(10) . . ?
C101 C106 C105 120.4(9) . . ?
C108 C107 C112 118.2(7) . . ?
C108 C107 P1 118.2(6) . . ?
C112 C107 P1 123.5(6) . . ?
C107 C108 C109 120.8(9) . . ?
C110 C109 C108 120.8(9) . . ?
C111 C110 C109 119.0(8) . . ?
C110 C111 C112 121.3(9) . . ?
C107 C112 C111 119.9(9) . . ?
C118 C113 C114 117.6(7) . . ?
C118 C113 P1 119.5(6) . . ?
C114 C113 P1 122.9(5) . . ?
C115 C114 C113 121.2(7) . . ?
C116 C115 C114 119.9(8) . . ?
C117 C116 C115 119.7(8) . . ?
C116 C117 C118 120.0(7) . . ?
C113 C118 C117 121.4(7) . . ?
C206 C201 C202 119.8(7) . . ?
C206 C201 P2 121.2(6) . . ?
C202 C201 P2 119.0(6) . . ?
C201 C202 C203 119.8(7) . . ?
C204 C203 C202 119.9(8) . . ?
C203 C204 C205 120.3(7) . . ?
C204 C205 C206 119.9(8) . . ?
C201 C206 C205 120.1(7) . . ?
C212 C207 C208 117.8(8) . . ?
C212 C207 P2 122.9(7) . . ?
C208 C207 P2 119.0(7) . . ?
C209 C208 C207 118.1(10) . . ?
C210 C209 C208 123.8(11) . . ?
C209 C210 C211 117.7(10) . . ?
C210 C211 C212 120.0(11) . . ?
C207 C212 C211 122.5(10) . . ?
C218 C213 C214 118.7(8) . . ?
C218 C213 P2 124.6(7) . . ?
C214 C213 P2 116.6(6) . . ?
C215 C214 C213 120.8(8) . . ?
C216 C215 C214 120.7(11) . . ?
C215 C216 C217 120.4(10) . . ?
C216 C217 C218 120.6(9) . . ?
C213 C218 C217 118.7(9) . . ?
C302 C301 C306 119.1(7) . . ?
C302 C301 P3 123.8(7) . . ?
C306 C301 P3 117.1(5) . . ?
C301 C302 C303 119.0(9) . . ?
C304 C303 C302 120.6(9) . . ?
C305 C304 C303 120.1(9) . . ?
C304 C305 C306 120.9(9) . . ?
C305 C306 C301 120.2(8) . . ?
C308 C307 C312 117.5(8) . . ?
C308 C307 P3 121.0(6) . . ?
C312 C307 P3 121.3(6) . . ?
C309 C308 C307 118.6(8) . . ?
C310 C309 C308 124.2(9) . . ?
C309 C310 C311 118.5(9) . . ?
C310 C311 C312 119.2(8) . . ?
C311 C312 C307 122.0(8) . . ?
C314 C313 C318 117.6(7) . . ?
C314 C313 P3 121.0(6) . . ?
C318 C313 P3 121.1(6) . . ?
C313 C314 C315 122.3(8) . . ?
C314 C315 C316 119.5(8) . . ?
C317 C316 C315 119.9(8) . . ?
C316 C317 C318 120.4(8) . . ?
C317 C318 C313 120.2(8) . . ?
C406 C401 C402 119.6(7) . . ?
C406 C401 P4 120.4(5) . . ?
C402 C401 P4 120.0(6) . . ?
C401 C402 C403 120.2(8) . . ?
C404 C403 C402 118.8(8) . . ?
C405 C404 C403 121.8(7) . . ?
C404 C405 C406 118.3(8) . . ?
C401 C406 C405 121.2(7) . . ?
C408 C407 C412 117.6(7) . . ?
C408 C407 P4 122.2(6) . . ?
C412 C407 P4 120.0(5) . . ?
C407 C408 C409 120.9(8) . . ?
C410 C409 C408 121.3(8) . . ?
C409 C410 C411 117.8(8) . . ?
C412 C411 C410 121.8(8) . . ?
C411 C412 C407 120.5(7) . . ?
C418 C413 C414 118.0(7) . . ?
C418 C413 P4 117.5(6) . . ?
C414 C413 P4 124.0(6) . . ?
C415 C414 C413 121.2(8) . . ?
C416 C415 C414 119.3(8) . . ?
C415 C416 C417 120.5(8) . . ?
C416 C417 C418 119.9(8) . . ?
C413 C418 C417 121.0(8) . . ?
C502 C501 C506 116.8(7) . . ?
C502 C501 P5 120.3(5) . . ?
C506 C501 P5 122.8(6) . . ?
C501 C502 C503 122.0(7) . . ?
C504 C503 C502 118.8(9) . . ?
C503 C504 C505 121.0(8) . . ?
C504 C505 C506 119.9(8) . . ?
C505 C506 C501 121.3(8) . . ?
C508 C507 C512 119.3(7) . . ?
C508 C507 P5 122.9(6) . . ?
C512 C507 P5 117.7(5) . . ?
C507 C508 C509 122.0(8) . . ?
C510 C509 C508 118.1(8) . . ?
C511 C510 C509 120.8(8) . . ?
C510 C511 C512 121.6(8) . . ?
C507 C512 C511 118.1(6) . . ?
C602 C601 C606 117.0(4) . . ?
C602 C601 P6 121.11(17) . . ?
C606 C601 P6 121.9(5) . . ?
C601 C602 C603 121.1(5) . . ?
C604 C603 C602 121.3(9) . . ?
C603 C604 C605 118.8(9) . . ?
C604 C605 C606 119.8(10) . . ?
C605 C606 C601 122.0(9) . . ?
C612 C607 C608 117.6(7) . . ?
C612 C607 P6 122.4(6) . . ?
C608 C607 P6 120.0(6) . . ?
C609 C608 C607 120.8(8) . . ?
C608 C609 C610 120.0(8) . . ?
C611 C610 C609 119.7(8) . . ?
C610 C611 C612 121.7(9) . . ?
C611 C612 C607 120.2(9) . . ?
C618 C613 C614 121.8(7) . . ?
C618 C613 P6 122.5(5) . . ?
C614 C613 P6 115.8(6) . . ?
C613 C614 C615 118.9(8) . . ?
C616 C615 C614 121.1(8) . . ?
C615 C616 C617 118.3(9) . . ?
C616 C617 C618 122.6(8) . . ?
C613 C618 C617 117.3(6) . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C528 C513 C514 109.5(10) . . ?
C528 C513 C518 40.1(9) . . ?
C514 C513 C518 120.4(8) . . ?
C528 C513 C524 125.7(10) . . ?
C514 C513 C524 25.50(14) . . ?
C518 C513 C524 117.7(7) . . ?
C528 C513 P5 121.4(9) . . ?
C514 C513 P5 119.2(5) . . ?
C518 C513 P5 119.8(5) . . ?
C524 C513 P5 111.9(5) . . ?
C513 C514 C515 120.8(4) . . ?
C514 C515 C516 120.0 . . ?
C513 C524 C525 106.3(4) . . ?
C516 C525 C524 125.2 . . ?
C525 C516 C515 20.4 . . ?
C525 C516 C517 116.9 . . ?
C515 C516 C517 120.0 . . ?
C525 C516 C527 115.8(8) . . ?
C515 C516 C527 103.2(8) . . ?
C517 C516 C527 43.7(10) . . ?
C518 C517 C516 120.0 . . ?
C517 C518 C513 118.1(4) . . ?
C516 C527 C528 117.4(14) . . ?
C513 C528 C527 122.1(13) . . ?
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 S9 2.4398(16) . ?
W1 S7 2.4473(18) . ?
W1 S13 2.4512(17) . ?
W1 S12 2.4628(18) . ?
W1 P1 2.5915(19) . ?
W1 W2 2.6813(4) . ?
W1 W4 2.6829(4) . ?
W1 W3 2.6865(4) . ?
W1 W5 2.6899(4) . ?
W2 S14 2.4387(16) . ?
W2 S11 2.4426(19) . ?
W2 S7 2.4602(16) . ?
W2 S9 2.4692(19) . ?
W2 P2 2.5561(19) . ?
W2 W5 2.6749(4) . ?
W2 W3 2.6792(4) . ?
W2 W6 2.6829(4) . ?
W3 S14 2.4262(18) . ?
W3 S12 2.4439(17) . ?
W3 S9 2.4527(18) . ?
W3 S10 2.4662(19) . ?
W3 P3 2.5667(17) . ?
W3 W4 2.6799(4) . ?
W3 W6 2.6835(4) . ?
W4 S12 2.4309(18) . ?
W4 S13 2.4468(16) . ?
W4 S10 2.4556(17) . ?
W4 S8 2.4646(19) . ?
W4 P4 2.5593(19) . ?
W4 W5 2.6796(4) . ?
W4 W6 2.6854(4) . ?
W5 S13 2.4305(18) . ?
W5 S11 2.4567(18) . ?
W5 S8 2.4568(18) . ?
W5 S7 2.4660(19) . ?
W5 P5 2.5663(17) . ?
W5 W6 2.6853(4) . ?
W6 S14 2.4385(18) . ?
W6 S10 2.4389(18) . ?
W6 S8 2.4434(17) . ?
W6 S11 2.4584(19) . ?
W6 P6 2.5794(19) . ?
P1 C101 1.832(8) . ?
P1 C113 1.833(8) . ?
P1 C107 1.849(7) . ?
P2 C207 1.826(8) . ?
P2 C213 1.837(8) . ?
P2 C201 1.846(7) . ?
P3 C313 1.821(8) . ?
P3 C307 1.824(8) . ?
P3 C301 1.835(7) . ?
P4 C413 1.819(7) . ?
P4 C401 1.837(7) . ?
P4 C407 1.850(8) . ?
P5 C507 1.824(7) . ?
P5 C501 1.826(8) . ?
P5 C513 1.848(8) . ?
P6 C601 1.824(5) . ?
P6 C607 1.834(7) . ?
P6 C613 1.848(8) . ?
C101 C106 1.368(11) . ?
C101 C102 1.379(11) . ?
C102 C103 1.359(12) . ?
C103 C104 1.368(13) . ?
C104 C105 1.317(13) . ?
C105 C106 1.390(13) . ?
C107 C108 1.373(11) . ?
C107 C112 1.387(11) . ?
C108 C109 1.386(10) . ?
C109 C110 1.362(13) . ?
C110 C111 1.355(14) . ?
C111 C112 1.393(11) . ?
C113 C118 1.374(9) . ?
C113 C114 1.385(10) . ?
C114 C115 1.383(11) . ?
C115 C116 1.370(12) . ?
C116 C117 1.366(11) . ?
C117 C118 1.385(11) . ?
C201 C206 1.366(9) . ?
C201 C202 1.393(10) . ?
C202 C203 1.397(10) . ?
C203 C204 1.368(11) . ?
C204 C205 1.377(11) . ?
C205 C206 1.399(9) . ?
C207 C212 1.350(11) . ?
C207 C208 1.411(11) . ?
C208 C209 1.378(12) . ?
C209 C210 1.350(15) . ?
C210 C211 1.371(15) . ?
C211 C212 1.387(11) . ?
C213 C218 1.376(10) . ?
C213 C214 1.404(11) . ?
C214 C215 1.367(11) . ?
C215 C216 1.353(13) . ?
C216 C217 1.353(15) . ?
C217 C218 1.428(13) . ?
C301 C302 1.369(10) . ?
C301 C306 1.388(11) . ?
C302 C303 1.419(12) . ?
C303 C304 1.350(14) . ?
C304 C305 1.345(13) . ?
C305 C306 1.380(11) . ?
C307 C308 1.380(10) . ?
C307 C312 1.409(10) . ?
C308 C309 1.380(12) . ?
C309 C310 1.347(12) . ?
C310 C311 1.377(12) . ?
C311 C312 1.381(11) . ?
C313 C314 1.367(10) . ?
C313 C318 1.411(10) . ?
C314 C315 1.378(10) . ?
C315 C316 1.380(12) . ?
C316 C317 1.372(12) . ?
C317 C318 1.384(10) . ?
C401 C406 1.378(11) . ?
C401 C402 1.387(9) . ?
C402 C403 1.399(10) . ?
C403 C404 1.383(13) . ?
C404 C405 1.380(11) . ?
C405 C406 1.398(10) . ?
C407 C408 1.376(10) . ?
C407 C412 1.412(10) . ?
C408 C409 1.386(11) . ?
C409 C410 1.374(12) . ?
C410 C411 1.383(11) . ?
C411 C412 1.359(11) . ?
C413 C418 1.382(11) . ?
C413 C414 1.401(10) . ?
C414 C415 1.387(11) . ?
C415 C416 1.374(12) . ?
C416 C417 1.382(11) . ?
C417 C418 1.385(11) . ?
C501 C502 1.391(10) . ?
C501 C506 1.401(10) . ?
C502 C503 1.398(11) . ?
C503 C504 1.369(11) . ?
C504 C505 1.371(12) . ?
C505 C506 1.384(11) . ?
C507 C508 1.377(10) . ?
C507 C512 1.390(9) . ?
C508 C509 1.402(11) . ?
C509 C510 1.377(12) . ?
C510 C511 1.352(12) . ?
C511 C512 1.418(9) . ?
C601 C602 1.3621 . ?
C601 C606 1.389(10) . ?
C602 C603 1.397(10) . ?
C603 C604 1.353(13) . ?
C604 C605 1.377(14) . ?
C605 C606 1.384(13) . ?
C607 C612 1.397(11) . ?
C607 C608 1.400(11) . ?
C608 C609 1.379(10) . ?
C609 C610 1.396(12) . ?
C610 C611 1.331(13) . ?
C611 C612 1.391(11) . ?
C613 C618 1.362(9) . ?
C613 C614 1.384(10) . ?
C614 C615 1.406(12) . ?
C615 C616 1.364(13) . ?
C616 C617 1.373(12) . ?
C617 C618 1.414(10) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3899 . ?
C3S C4S 1.3902 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3899 . ?
C513 C528 1.320(12) . ?
C513 C514 1.328(8) . ?
C513 C518 1.445(8) . ?
C513 C524 1.493(8) . ?
C514 C515 1.3899 . ?
C515 C516 1.3900 . ?
C524 C525 1.5203 . ?
C525 C516 1.3850 . ?
C516 C517 1.3901 . ?
C516 C527 1.396(12) . ?
C517 C518 1.3900 . ?
C527 C528 1.409(15) . ?
