#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006385.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_7006385
loop_
_publ_author_name
'Dienes, Yvonne'
'Eggenstein, Matthias'
'Neumann, Toni'
'Englert, Ulli'
'Baumgartner, Thomas'
_publ_section_title
;
 Synthesis and optoelectronic properties of transition metal complexes
 incorporating dithieno[3,2-b:2',3'-d]phosphole ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1424
_journal_page_last               1433
_journal_paper_doi               10.1039/b509277a
_journal_year                    2006
_chemical_formula_moiety         'C32 H18 O4 P2 S4 W'
_chemical_formula_sum            'C32 H18 O4 P2 S4 W'
_chemical_formula_weight         840.49
_chemical_name_common            S2P2W
_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                94.93(3)
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                94.64(3)
_cell_formula_units_Z            4
_cell_length_a                   11.179(2)
_cell_length_b                   14.844(3)
_cell_length_c                   18.518(4)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.88
_cell_volume                     3033.6(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47437
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_T_max  0.3470
_exptl_absorpt_correction_T_min  0.1879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.047
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         15170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.0163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                13222
_reflns_number_total             15170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509277a.txt
_cod_data_source_block           s2p2w
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3033.7(10)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7006385
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 0.103594(11) 0.304133(8) 0.458100(7) 0.01266(4) Uani 1 1 d . . .
W2 W 0.907549(11) 0.167546(8) 1.106392(7) 0.01237(4) Uani 1 1 d . . .
P1 P 0.14586(7) 0.29943(5) 0.59278(5) 0.01348(16) Uani 1 1 d . . .
P2 P 0.26802(8) 0.20716(5) 0.42821(5) 0.01428(17) Uani 1 1 d . . .
P3 P 0.74593(8) 0.25407(5) 1.15222(5) 0.01335(16) Uani 1 1 d . . .
P4 P 0.85773(7) 0.21337(5) 0.98257(5) 0.01271(16) Uani 1 1 d . . .
S1 S 0.48233(8) 0.35852(6) 0.72172(5) 0.02223(19) Uani 1 1 d . . .
S2 S 0.35110(7) 0.10855(5) 0.69373(5) 0.01705(17) Uani 1 1 d . . .
S3 S 0.31484(9) 0.15948(7) 0.20509(5) 0.0271(2) Uani 1 1 d . . .
S4 S 0.20538(8) -0.04507(6) 0.29956(5) 0.02462(19) Uani 1 1 d . . .
S5 S 0.52608(8) 0.19147(6) 0.84797(5) 0.02317(19) Uani 1 1 d . . .
S6 S 0.66907(8) 0.43143(5) 0.91008(5) 0.01912(17) Uani 1 1 d . . .
S7 S 0.66615(8) 0.52371(6) 1.12690(5) 0.02162(18) Uani 1 1 d . . .
S8 S 0.43101(8) 0.33344(6) 1.03710(5) 0.02069(18) Uani 1 1 d . . .
O1 O 0.2966(2) 0.47379(17) 0.45985(16) 0.0291(6) Uani 1 1 d . . .
O2 O -0.0732(2) 0.12452(17) 0.45251(15) 0.0284(6) Uani 1 1 d . . .
O3 O -0.1121(2) 0.42596(16) 0.46752(15) 0.0265(6) Uani 1 1 d . . .
O4 O 0.0411(2) 0.31980(16) 0.29122(14) 0.0252(6) Uani 1 1 d . . .
O5 O 1.0990(2) 0.34089(17) 1.13260(14) 0.0281(6) Uani 1 1 d . . .
O6 O 0.7116(2) -0.00262(16) 1.07252(15) 0.0257(6) Uani 1 1 d . . .
O7 O 1.1156(2) 0.05980(17) 1.04809(14) 0.0255(6) Uani 1 1 d . . .
O8 O 0.9726(2) 0.11021(16) 1.26514(13) 0.0249(6) Uani 1 1 d . . .
C1 C 0.2264(3) 0.4143(2) 0.46090(19) 0.0180(7) Uani 1 1 d . . .
C2 C -0.0108(3) 0.1888(2) 0.45444(19) 0.0179(7) Uani 1 1 d . . .
C3 C -0.0317(3) 0.3816(2) 0.46779(19) 0.0183(7) Uani 1 1 d . . .
C4 C 0.0651(3) 0.3111(2) 0.35105(19) 0.0163(7) Uani 1 1 d . . .
C5 C 1.0296(3) 0.2794(2) 1.12502(18) 0.0168(7) Uani 1 1 d . . .
C6 C 0.7831(3) 0.0578(2) 1.08410(18) 0.0160(7) Uani 1 1 d . . .
C7 C 1.0377(3) 0.0979(2) 1.06945(18) 0.0186(7) Uani 1 1 d . . .
C8 C 0.9502(3) 0.1318(2) 1.20761(19) 0.0179(7) Uani 1 1 d . . .
C11 C 0.4407(3) 0.4607(2) 0.6939(2) 0.0247(8) Uani 1 1 d . . .
H11 H 0.4869 0.5157 0.7066 0.030 Uiso 1 1 calc R . .
C12 C 0.3335(3) 0.4522(2) 0.65142(19) 0.0217(7) Uani 1 1 d . . .
H12A H 0.2983 0.5002 0.6312 0.026 Uiso 1 1 calc R . .
C13 C 0.2819(3) 0.3610(2) 0.64184(18) 0.0161(6) Uani 1 1 d . . .
C14 C 0.3529(3) 0.3029(2) 0.67635(17) 0.0154(6) Uani 1 1 d . . .
C15 C 0.3027(3) 0.2084(2) 0.66647(17) 0.0144(6) Uani 1 1 d . . .
C16 C 0.1464(3) 0.1017(2) 0.61630(18) 0.0173(7) Uani 1 1 d . . .
H16A H 0.0730 0.0802 0.5899 0.021 Uiso 1 1 calc R . .
C17 C 0.1925(3) 0.1944(2) 0.62514(17) 0.0146(6) Uani 1 1 d . . .
C18 C 0.2214(3) 0.0480(2) 0.65069(18) 0.0183(7) Uani 1 1 d . . .
H18 H 0.2050 -0.0143 0.6511 0.022 Uiso 1 1 calc R . .
C21 C 0.3622(3) 0.2724(3) 0.2300(2) 0.0296(9) Uani 1 1 d . . .
H21 H 0.3890 0.3120 0.1975 0.036 Uiso 1 1 calc R . .
C22 C 0.3565(3) 0.2977(3) 0.3016(2) 0.0243(8) Uani 1 1 d . . .
H22A H 0.3775 0.3562 0.3238 0.029 Uiso 1 1 calc R . .
C23 C 0.3142(3) 0.2232(2) 0.33841(18) 0.0175(7) Uani 1 1 d . . .
C24 C 0.2893(3) 0.1445(2) 0.29298(18) 0.0190(7) Uani 1 1 d . . .
C25 C 0.2445(3) 0.0675(2) 0.32875(18) 0.0185(7) Uani 1 1 d . . .
C26 C 0.2310(3) 0.0872(2) 0.40104(19) 0.0172(7) Uani 1 1 d . . .
C27 C 0.1859(3) 0.0097(2) 0.4337(2) 0.0192(7) Uani 1 1 d . . .
H27A H 0.1702 0.0106 0.4821 0.023 Uiso 1 1 calc R . .
C28 C 0.1685(3) -0.0665(2) 0.3849(2) 0.0226(8) Uani 1 1 d . . .
H28 H 0.1399 -0.1234 0.3966 0.027 Uiso 1 1 calc R . .
C31 C 0.4154(3) 0.2164(2) 1.0293(2) 0.0229(8) Uani 1 1 d . . .
H31 H 0.3484 0.1815 1.0048 0.027 Uiso 1 1 calc R . .
C32 C 0.5126(3) 0.1809(2) 1.06293(18) 0.0187(7) Uani 1 1 d . . .
H32A H 0.5204 0.1190 1.0629 0.022 Uiso 1 1 calc R . .
C33 C 0.6001(3) 0.2493(2) 1.09802(17) 0.0157(6) Uani 1 1 d . . .
C34 C 0.5682(3) 0.3358(2) 1.08823(17) 0.0146(6) Uani 1 1 d . . .
C35 C 0.6562(3) 0.4076(2) 1.12259(17) 0.0158(6) Uani 1 1 d . . .
C36 C 0.7569(3) 0.3776(2) 1.15896(18) 0.0167(7) Uani 1 1 d . . .
C37 C 0.8427(3) 0.4488(2) 1.19017(18) 0.0191(7) Uani 1 1 d . . .
H37A H 0.9157 0.4402 1.2163 0.023 Uiso 1 1 calc R . .
C38 C 0.8057(3) 0.5319(2) 1.1773(2) 0.0235(8) Uani 1 1 d . . .
H38 H 0.8505 0.5866 1.1938 0.028 Uiso 1 1 calc R . .
C41 C 0.5596(3) 0.0815(2) 0.8587(2) 0.0248(8) Uani 1 1 d . . .
H41 H 0.5105 0.0305 0.8378 0.030 Uiso 1 1 calc R . .
C42 C 0.6649(3) 0.0776(2) 0.90065(19) 0.0194(7) Uani 1 1 d . . .
H42A H 0.6962 0.0239 0.9125 0.023 Uiso 1 1 calc R . .
C43 C 0.7220(3) 0.1660(2) 0.92456(17) 0.0147(6) Uani 1 1 d . . .
C44 C 0.6573(3) 0.2343(2) 0.90014(18) 0.0154(6) Uani 1 1 d . . .
C45 C 0.7102(3) 0.3249(2) 0.92453(17) 0.0150(6) Uani 1 1 d . . .
C46 C 0.8173(3) 0.3279(2) 0.96860(17) 0.0142(6) Uani 1 1 d . . .
C47 C 0.8668(3) 0.4177(2) 0.99161(18) 0.0171(7) Uani 1 1 d . . .
H47A H 0.9382 0.4323 1.0221 0.021 Uiso 1 1 calc R . .
C48 C 0.7970(3) 0.4805(2) 0.96359(18) 0.0195(7) Uani 1 1 d . . .
H48 H 0.8163 0.5428 0.9724 0.023 Uiso 1 1 calc R . .
C101 C 0.0284(3) 0.3299(2) 0.65041(17) 0.0144(6) Uani 1 1 d . . .
C102 C -0.0204(3) 0.4125(2) 0.64382(18) 0.0190(7) Uani 1 1 d . . .
H10B H 0.0052 0.4503 0.6098 0.023 Uiso 1 1 calc R . .
C103 C -0.1077(3) 0.4386(2) 0.6882(2) 0.0238(8) Uani 1 1 d . . .
H10E H -0.1394 0.4942 0.6840 0.029 Uiso 1 1 calc R . .
C104 C -0.1477(3) 0.3827(2) 0.73855(19) 0.0238(8) Uani 1 1 d . . .
H10A H -0.2067 0.4000 0.7676 0.029 Uiso 1 1 calc R . .
C105 C -0.0989(3) 0.3005(2) 0.74531(19) 0.0222(7) Uani 1 1 d . . .
H10D H -0.1251 0.2626 0.7791 0.027 Uiso 1 1 calc R . .
C106 C -0.0116(3) 0.2744(2) 0.70217(17) 0.0166(7) Uani 1 1 d . . .
H10C H 0.0210 0.2194 0.7076 0.020 Uiso 1 1 calc R . .
C201 C 0.4083(3) 0.2129(2) 0.48882(18) 0.0171(7) Uani 1 1 d . . .
C202 C 0.4474(3) 0.1375(2) 0.52079(19) 0.0198(7) Uani 1 1 d . . .
H20B H 0.4010 0.0820 0.5119 0.024 Uiso 1 1 calc R . .
C203 C 0.5555(3) 0.1449(2) 0.56601(19) 0.0218(7) Uani 1 1 d . . .
H20C H 0.5817 0.0942 0.5870 0.026 Uiso 1 1 calc R . .
C204 C 0.6244(3) 0.2278(2) 0.57985(19) 0.0227(7) Uani 1 1 d . . .
H20D H 0.6963 0.2326 0.6104 0.027 Uiso 1 1 calc R . .
C205 C 0.5862(3) 0.3039(2) 0.5481(2) 0.0260(8) Uani 1 1 d . . .
H20E H 0.6325 0.3594 0.5573 0.031 Uiso 1 1 calc R . .
C206 C 0.4788(3) 0.2961(2) 0.5029(2) 0.0213(7) Uani 1 1 d . . .
H20A H 0.4532 0.3468 0.4816 0.026 Uiso 1 1 calc R . .
C301 C 0.7012(3) 0.2271(2) 1.24087(18) 0.0155(6) Uani 1 1 d . . .
C302 C 0.7376(3) 0.2830(3) 1.30471(19) 0.0245(8) Uani 1 1 d . . .
H30E H 0.7839 0.3376 1.3031 0.029 Uiso 1 1 calc R . .
C303 C 0.7050(3) 0.2576(3) 1.3707(2) 0.0312(9) Uani 1 1 d . . .
H30C H 0.7311 0.2947 1.4133 0.037 Uiso 1 1 calc R . .
C304 C 0.6345(3) 0.1779(2) 1.37387(19) 0.0225(7) Uani 1 1 d . . .
H30D H 0.6124 0.1614 1.4183 0.027 Uiso 1 1 calc R . .
C305 C 0.5965(3) 0.1223(2) 1.3100(2) 0.0228(8) Uani 1 1 d . . .
H30B H 0.5483 0.0685 1.3116 0.027 Uiso 1 1 calc R . .
C306 C 0.6304(3) 0.1468(2) 1.24436(19) 0.0219(7) Uani 1 1 d . . .
H30A H 0.6055 0.1091 1.2019 0.026 Uiso 1 1 calc R . .
C401 C 0.9789(3) 0.2013(2) 0.92389(16) 0.0127(6) Uani 1 1 d . . .
C402 C 0.9768(3) 0.1269(2) 0.87220(18) 0.0170(7) Uani 1 1 d . . .
H40A H 0.9098 0.0845 0.8642 0.020 Uiso 1 1 calc R . .
C403 C 1.0745(3) 0.1162(2) 0.83291(19) 0.0217(7) Uani 1 1 d . . .
H40E H 1.0727 0.0667 0.7983 0.026 Uiso 1 1 calc R . .
C404 C 1.1749(3) 0.1788(2) 0.84478(19) 0.0220(7) Uani 1 1 d . . .
H40D H 1.2405 0.1713 0.8183 0.026 Uiso 1 1 calc R . .
C405 C 1.1773(3) 0.2526(2) 0.89629(18) 0.0197(7) Uani 1 1 d . . .
H40C H 1.2447 0.2947 0.9043 0.024 Uiso 1 1 calc R . .
C406 C 1.0803(3) 0.2641(2) 0.93579(18) 0.0190(7) Uani 1 1 d . . .
H40B H 1.0826 0.3137 0.9704 0.023 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'
O O 0.0106 0.0060 '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
C3 W1 C4 84.68(14) . . ?
C3 W1 C1 92.28(13) . . ?
C4 W1 C1 88.93(14) . . ?
C3 W1 C2 91.29(13) . . ?
C4 W1 C2 91.28(13) . . ?
C1 W1 C2 176.43(13) . . ?
C3 W1 P1 93.18(10) . . ?
C4 W1 P1 177.85(9) . . ?
C1 W1 P1 90.98(10) . . ?
C2 W1 P1 88.94(10) . . ?
C3 W1 P2 172.46(10) . . ?
C4 W1 P2 87.79(10) . . ?
C1 W1 P2 87.67(10) . . ?
C2 W1 P2 88.78(10) . . ?
P1 W1 P2 94.35(4) . . ?
C7 W2 C8 90.61(13) . . ?
C7 W2 C6 92.11(13) . . ?
C8 W2 C6 90.62(13) . . ?
C7 W2 C5 88.27(14) . . ?
C8 W2 C5 91.59(13) . . ?
C6 W2 C5 177.75(12) . . ?
C7 W2 P4 89.28(10) . . ?
C8 W2 P4 179.11(10) . . ?
C6 W2 P4 90.27(10) . . ?
C5 W2 P4 87.52(10) . . ?
C7 W2 P3 179.97(12) . . ?
C8 W2 P3 89.42(10) . . ?
C6 W2 P3 87.90(10) . . ?
C5 W2 P3 91.72(10) . . ?
P4 W2 P3 90.69(4) . . ?
C17 P1 C13 89.99(15) . . ?
C17 P1 C101 103.77(15) . . ?
C13 P1 C101 102.68(15) . . ?
C17 P1 W1 117.47(11) . . ?
C13 P1 W1 120.00(11) . . ?
C101 P1 W1 118.30(11) . . ?
C26 P2 C23 90.08(16) . . ?
C26 P2 C201 104.61(15) . . ?
C23 P2 C201 105.33(15) . . ?
C26 P2 W1 119.36(11) . . ?
C23 P2 W1 111.84(11) . . ?
C201 P2 W1 120.72(11) . . ?
C33 P3 C36 90.33(15) . . ?
C33 P3 C301 101.54(15) . . ?
C36 P3 C301 103.52(15) . . ?
C33 P3 W2 119.75(11) . . ?
C36 P3 W2 121.58(12) . . ?
C301 P3 W2 115.70(11) . . ?
C43 P4 C46 89.90(15) . . ?
C43 P4 C401 104.03(15) . . ?
C46 P4 C401 101.87(14) . . ?
C43 P4 W2 122.17(11) . . ?
C46 P4 W2 121.15(11) . . ?
C401 P4 W2 113.64(10) . . ?
C14 S1 C11 90.76(17) . . ?
C15 S2 C18 91.24(16) . . ?
C24 S3 C21 90.49(18) . . ?
C25 S4 C28 90.97(17) . . ?
C44 S5 C41 91.22(17) . . ?
C45 S6 C48 90.72(16) . . ?
C35 S7 C38 91.47(17) . . ?
C34 S8 C31 91.34(16) . . ?
O1 C1 W1 177.0(3) . . ?
O2 C2 W1 179.4(3) . . ?
O3 C3 W1 174.6(3) . . ?
O4 C4 W1 176.1(3) . . ?
O5 C5 W2 177.2(3) . . ?
O6 C6 W2 178.4(3) . . ?
O7 C7 W2 178.0(3) . . ?
O8 C8 W2 178.7(3) . . ?
C12 C11 S1 113.0(3) . . ?
C12 C11 H11 123.5 . . ?
S1 C11 H11 123.5 . . ?
C11 C12 C13 111.5(3) . . ?
C11 C12 H12A 124.3 . . ?
C13 C12 H12A 124.3 . . ?
C14 C13 C12 112.8(3) . . ?
C14 C13 P1 110.9(2) . . ?
C12 C13 P1 136.3(3) . . ?
C13 C14 C15 114.0(3) . . ?
C13 C14 S1 111.9(2) . . ?
C15 C14 S1 134.1(3) . . ?
C17 C15 C14 113.9(3) . . ?
C17 C15 S2 111.6(2) . . ?
C14 C15 S2 134.5(2) . . ?
C18 C16 C17 112.4(3) . . ?
C18 C16 H16A 123.8 . . ?
C17 C16 H16A 123.8 . . ?
C15 C17 C16 112.5(3) . . ?
C15 C17 P1 111.2(2) . . ?
C16 C17 P1 136.3(2) . . ?
C16 C18 S2 112.3(2) . . ?
C16 C18 H18 123.8 . . ?
S2 C18 H18 123.8 . . ?
C22 C21 S3 113.3(3) . . ?
C22 C21 H21 123.3 . . ?
S3 C21 H21 123.3 . . ?
C21 C22 C23 111.2(3) . . ?
C21 C22 H22A 124.4 . . ?
C23 C22 H22A 124.4 . . ?
C24 C23 C22 112.6(3) . . ?
C24 C23 P2 110.6(2) . . ?
C22 C23 P2 136.4(3) . . ?
C23 C24 C25 113.9(3) . . ?
C23 C24 S3 112.4(3) . . ?
C25 C24 S3 133.7(3) . . ?
C26 C25 C24 114.3(3) . . ?
C26 C25 S4 112.4(3) . . ?
C24 C25 S4 133.2(3) . . ?
C25 C26 C27 112.3(3) . . ?
C25 C26 P2 110.7(2) . . ?
C27 C26 P2 136.9(3) . . ?
C28 C27 C26 111.7(3) . . ?
C28 C27 H27A 124.1 . . ?
C26 C27 H27A 124.1 . . ?
C27 C28 S4 112.6(3) . . ?
C27 C28 H28 123.7 . . ?
S4 C28 H28 123.7 . . ?
C32 C31 S8 112.4(3) . . ?
C32 C31 H31 123.8 . . ?
S8 C31 H31 123.8 . . ?
C31 C32 C33 112.1(3) . . ?
C31 C32 H32A 124.0 . . ?
C33 C32 H32A 124.0 . . ?
C34 C33 C32 112.5(3) . . ?
C34 C33 P3 110.6(2) . . ?
C32 C33 P3 136.9(3) . . ?
C33 C34 C35 114.1(3) . . ?
C33 C34 S8 111.6(2) . . ?
C35 C34 S8 134.3(2) . . ?
C36 C35 C34 114.4(3) . . ?
C36 C35 S7 111.2(2) . . ?
C34 C35 S7 134.3(3) . . ?
C35 C36 C37 113.3(3) . . ?
C35 C36 P3 110.6(2) . . ?
C37 C36 P3 136.2(3) . . ?
C38 C37 C36 111.8(3) . . ?
C38 C37 H37A 124.1 . . ?
C36 C37 H37A 124.1 . . ?
C37 C38 S7 112.2(3) . . ?
C37 C38 H38 123.9 . . ?
S7 C38 H38 123.9 . . ?
C42 C41 S5 112.8(3) . . ?
C42 C41 H41 123.6 . . ?
S5 C41 H41 123.6 . . ?
C41 C42 C43 111.5(3) . . ?
C41 C42 H42A 124.2 . . ?
C43 C42 H42A 124.2 . . ?
C44 C43 C42 113.0(3) . . ?
C44 C43 P4 110.4(2) . . ?
C42 C43 P4 136.5(3) . . ?
C43 C44 C45 114.9(3) . . ?
C43 C44 S5 111.4(2) . . ?
C45 C44 S5 133.7(3) . . ?
C46 C45 C44 114.0(3) . . ?
C46 C45 S6 112.2(2) . . ?
C44 C45 S6 133.8(3) . . ?
C45 C46 C47 112.6(3) . . ?
C45 C46 P4 110.8(2) . . ?
C47 C46 P4 136.7(2) . . ?
C48 C47 C46 111.8(3) . . ?
C48 C47 H47A 124.1 . . ?
C46 C47 H47A 124.1 . . ?
C47 C48 S6 112.7(2) . . ?
C47 C48 H48 123.7 . . ?
S6 C48 H48 123.7 . . ?
C102 C101 C106 118.8(3) . . ?
C102 C101 P1 118.7(2) . . ?
C106 C101 P1 122.5(2) . . ?
C101 C102 C103 120.1(3) . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C104 C103 C102 120.6(3) . . ?
C104 C103 H10E 119.7 . . ?
C102 C103 H10E 119.7 . . ?
C103 C104 C105 119.3(3) . . ?
C103 C104 H10A 120.3 . . ?
C105 C104 H10A 120.3 . . ?
C106 C105 C104 120.5(3) . . ?
C106 C105 H10D 119.8 . . ?
C104 C105 H10D 119.8 . . ?
C105 C106 C101 120.7(3) . . ?
C105 C106 H10C 119.6 . . ?
C101 C106 H10C 119.6 . . ?
C202 C201 C206 119.3(3) . . ?
C202 C201 P2 122.2(3) . . ?
C206 C201 P2 118.5(2) . . ?
C201 C202 C203 120.2(3) . . ?
C201 C202 H20B 119.9 . . ?
C203 C202 H20B 119.9 . . ?
C204 C203 C202 120.1(3) . . ?
C204 C203 H20C 120.0 . . ?
C202 C203 H20C 120.0 . . ?
C203 C204 C205 120.3(3) . . ?
C203 C204 H20D 119.8 . . ?
C205 C204 H20D 119.8 . . ?
C206 C205 C204 119.4(3) . . ?
C206 C205 H20E 120.3 . . ?
C204 C205 H20E 120.3 . . ?
C205 C206 C201 120.7(3) . . ?
C205 C206 H20A 119.6 . . ?
C201 C206 H20A 119.6 . . ?
C306 C301 C302 119.0(3) . . ?
C306 C301 P3 118.4(3) . . ?
C302 C301 P3 122.5(3) . . ?
C303 C302 C301 120.1(3) . . ?
C303 C302 H30E 120.0 . . ?
C301 C302 H30E 120.0 . . ?
C304 C303 C302 120.7(4) . . ?
C304 C303 H30C 119.6 . . ?
C302 C303 H30C 119.6 . . ?
C303 C304 C305 119.4(3) . . ?
C303 C304 H30D 120.3 . . ?
C305 C304 H30D 120.3 . . ?
C306 C305 C304 120.0(3) . . ?
C306 C305 H30B 120.0 . . ?
C304 C305 H30B 120.0 . . ?
C305 C306 C301 120.8(3) . . ?
C305 C306 H30A 119.6 . . ?
C301 C306 H30A 119.6 . . ?
C406 C401 C402 119.4(3) . . ?
C406 C401 P4 118.8(2) . . ?
C402 C401 P4 121.6(2) . . ?
C403 C402 C401 120.0(3) . . ?
C403 C402 H40A 120.0 . . ?
C401 C402 H40A 120.0 . . ?
C402 C403 C404 120.4(3) . . ?
C402 C403 H40E 119.8 . . ?
C404 C403 H40E 119.8 . . ?
C403 C404 C405 119.7(3) . . ?
C403 C404 H40D 120.2 . . ?
C405 C404 H40D 120.2 . . ?
C406 C405 C404 120.4(3) . . ?
C406 C405 H40C 119.8 . . ?
C404 C405 H40C 119.8 . . ?
C405 C406 C401 120.1(3) . . ?
C405 C406 H40B 120.0 . . ?
C401 C406 H40B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C3 1.986(4) . ?
W1 C4 1.999(3) . ?
W1 C1 2.042(3) . ?
W1 C2 2.045(3) . ?
W1 P1 2.4995(10) . ?
W1 P2 2.5006(11) . ?
W2 C7 1.994(4) . ?
W2 C8 2.014(4) . ?
W2 C6 2.040(3) . ?
W2 C5 2.044(3) . ?
W2 P4 2.4707(10) . ?
W2 P3 2.4760(11) . ?
P1 C17 1.814(3) . ?
P1 C13 1.825(3) . ?
P1 C101 1.833(3) . ?
P2 C26 1.811(3) . ?
P2 C23 1.819(3) . ?
P2 C201 1.826(3) . ?
P3 C33 1.819(3) . ?
P3 C36 1.820(3) . ?
P3 C301 1.830(3) . ?
P4 C43 1.822(3) . ?
P4 C46 1.827(3) . ?
P4 C401 1.830(3) . ?
S1 C14 1.710(3) . ?
S1 C11 1.727(4) . ?
S2 C15 1.717(3) . ?
S2 C18 1.726(3) . ?
S3 C24 1.711(4) . ?
S3 C21 1.725(4) . ?
S4 C25 1.719(3) . ?
S4 C28 1.722(4) . ?
S5 C44 1.717(3) . ?
S5 C41 1.727(4) . ?
S6 C45 1.717(3) . ?
S6 C48 1.726(4) . ?
S7 C35 1.713(3) . ?
S7 C38 1.725(4) . ?
S8 C34 1.716(3) . ?
S8 C31 1.724(4) . ?
O1 C1 1.136(4) . ?
O2 C2 1.131(4) . ?
O3 C3 1.156(4) . ?
O4 C4 1.134(4) . ?
O5 C5 1.138(4) . ?
O6 C6 1.143(4) . ?
O7 C7 1.160(4) . ?
O8 C8 1.148(4) . ?
C11 C12 1.356(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.374(4) . ?
C14 C15 1.457(4) . ?
C15 C17 1.375(4) . ?
C16 C18 1.353(4) . ?
C16 C17 1.420(4) . ?
C16 H16A 0.9300 . ?
C18 H18 0.9300 . ?
C21 C22 1.356(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.422(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.372(5) . ?
C24 C25 1.449(5) . ?
C25 C26 1.372(5) . ?
C26 C27 1.425(5) . ?
C27 C28 1.374(5) . ?
C27 H27A 0.9300 . ?
C28 H28 0.9300 . ?
C31 C32 1.364(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.418(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.382(4) . ?
C34 C35 1.448(4) . ?
C35 C36 1.378(4) . ?
C36 C37 1.411(4) . ?
C37 C38 1.365(5) . ?
C37 H37A 0.9300 . ?
C38 H38 0.9300 . ?
C41 C42 1.353(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.427(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.374(4) . ?
C44 C45 1.441(4) . ?
C45 C46 1.374(4) . ?
C46 C47 1.415(4) . ?
C47 C48 1.365(4) . ?
C47 H47A 0.9300 . ?
C48 H48 0.9300 . ?
C101 C102 1.392(4) . ?
C101 C106 1.400(4) . ?
C102 C103 1.396(5) . ?
C102 H10B 0.9300 . ?
C103 C104 1.384(5) . ?
C103 H10E 0.9300 . ?
C104 C105 1.387(5) . ?
C104 H10A 0.9300 . ?
C105 C106 1.380(5) . ?
C105 H10D 0.9300 . ?
C106 H10C 0.9300 . ?
C201 C202 1.391(5) . ?
C201 C206 1.401(5) . ?
C202 C203 1.391(5) . ?
C202 H20B 0.9300 . ?
C203 C204 1.387(5) . ?
C203 H20C 0.9300 . ?
C204 C205 1.395(5) . ?
C204 H20D 0.9300 . ?
C205 C206 1.384(5) . ?
C205 H20E 0.9300 . ?
C206 H20A 0.9300 . ?
C301 C306 1.386(4) . ?
C301 C302 1.390(5) . ?
C302 C303 1.383(5) . ?
C302 H30E 0.9300 . ?
C303 C304 1.376(5) . ?
C303 H30C 0.9300 . ?
C304 C305 1.391(5) . ?
C304 H30D 0.9300 . ?
C305 C306 1.379(5) . ?
C305 H30B 0.9300 . ?
C306 H30A 0.9300 . ?
C401 C406 1.395(4) . ?
C401 C402 1.395(4) . ?
C402 C403 1.384(5) . ?
C402 H40A 0.9300 . ?
C403 C404 1.385(5) . ?
C403 H40E 0.9300 . ?
C404 C405 1.387(5) . ?
C404 H40D 0.9300 . ?
C405 C406 1.381(5) . ?
C405 H40C 0.9300 . ?
C406 H40B 0.9300 . ?
