#------------------------------------------------------------------------------ #$Date: 2014-07-11 19:31:04 +0200 (Fri, 11 Jul 2014) $ #$Revision: 120073 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001529.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_4001529 loop_ _publ_author_name 'Yuan, Min' '\"Ulg\"ut, Burak' 'McGuire, Michael' 'Takada, Kazutake' 'DiSalvo, Francis J.' 'Lee, Stephen' 'Abru\~na, H\'ector' _publ_section_title ; W6S8Inorganic Clusters with Organic TTF Derivative Ligands:  in Pursuit of Multidimensional Conductive Networks ; _journal_issue 18 _journal_name_full 'Chemistry of Materials' _journal_page_first 4296 _journal_volume 18 _journal_year 2006 _chemical_formula_sum 'C30 H39 P3 S16 W3' _chemical_formula_weight 1557.03 _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 86.51 _cell_angle_beta 84.536(15) _cell_angle_gamma 87.16 _cell_formula_units_Z 2 _cell_length_a 12.415(11) _cell_length_b 12.62(2) _cell_length_c 14.550(10) _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.55 _cell_measurement_theta_min 4.47 _cell_volume 2263(4) _computing_data_collection CHESS _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.635 _diffrn_measured_fraction_theta_max 0.635 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_wavelength 0.91600 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0289 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 4881 _diffrn_reflns_theta_full 32.55 _diffrn_reflns_theta_max 32.55 _diffrn_reflns_theta_min 4.47 _exptl_absorpt_coefficient_mu 8.475 _exptl_crystal_density_diffrn 2.285 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1484 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.036 _refine_diff_density_min -1.121 _refine_diff_density_rms 0.166 _refine_ls_extinction_coef 0.0023(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 470 _refine_ls_number_reflns 4881 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0481 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+16.9690P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1350 _refine_ls_wR_factor_ref 0.1352 _reflns_number_gt 4833 _reflns_number_total 4881 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm0600071si20060102_105024.cif _[local]_cod_data_source_block cluster1 _[local]_cod_cif_authors_sg_H-M P-1 _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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2263(5) _cod_database_code 4001529 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags W1 W 0.41583(3) 0.62782(3) 0.48336(3) 0.0333(2) Uani 1 1 d . W2 W 0.45754(3) 0.45352(3) 0.38844(3) 0.0332(2) Uani 1 1 d . W3 W 0.37830(3) 0.43569(3) 0.56592(3) 0.0333(2) Uani 1 1 d . S1 S 0.5548(3) 0.0786(3) 0.2094(2) 0.0569(8) Uani 1 1 d . S2 S 0.3849(3) 0.2040(3) 0.1165(2) 0.0576(8) Uani 1 1 d . S3 S 0.0442(3) 0.3640(3) 0.8152(2) 0.0659(10) Uani 1 1 d . S4 S 0.2128(3) 0.3205(4) 0.9440(2) 0.0699(10) Uani 1 1 d . S5 S 0.2086(3) 0.8328(3) 0.6413(2) 0.0655(9) Uani 1 1 d . S6 S 0.1398(3) 0.6211(3) 0.0150(2) 0.0702(10) Uani 1 1 d . S7 S 0.4858(3) 0.8648(3) 0.1219(2) 0.0677(9) Uani 1 1 d . S8 S 0.3151(3) 0.9875(3) 0.0277(2) 0.0654(9) Uani 1 1 d . S9 S 0.1440(3) 0.9520(4) 0.8353(3) 0.0798(12) Uani 1 1 d . S10 S 0.0086(3) 0.1151(4) 0.4165(3) 0.0827(12) Uani 1 1 d . S11 S 0.0218(3) 0.3200(5) 0.1165(2) 0.0918(15) Uani 1 1 d . S12 S 0.0744(4) 0.0013(5) 0.2213(3) 0.0968(16) Uani 1 1 d . S13 S 0.4956(2) 0.6332(2) 0.32186(16) 0.0338(5) Uani 1 1 d . S14 S 0.2741(2) 0.5158(2) 0.44293(16) 0.0339(5) Uani 1 1 d . S15 S 0.3503(2) 0.5993(2) 0.64853(15) 0.0346(6) Uani 1 1 d . S16 S 0.5725(2) 0.7175(2) 0.52707(16) 0.0348(6) Uani 1 1 d . P1 P 0.3114(2) 0.7985(2) 0.44572(19) 0.0394(6) Uani 1 1 d . P2 P 0.3892(2) 0.3908(2) 0.24408(16) 0.0384(6) Uani 1 1 d . P3 P 0.2080(2) 0.3530(2) 0.64281(17) 0.0425(7) Uani 1 1 d . C1 C 0.2434(9) 0.3830(9) 0.2452(7) 0.044(3) Uani 1 1 d . H1A H 0.2093 0.4512 0.2609 0.053 Uiso 1 1 calc R H1B H 0.2260 0.3694 0.1835 0.053 Uiso 1 1 calc R C2 C 0.5152(9) 0.2018(9) 0.2499(7) 0.046(3) Uani 1 1 d . H2 H 0.5473 0.2262 0.2993 0.055 Uiso 1 1 calc R C4 C 0.4175(10) 0.4785(11) 0.1395(7) 0.056(3) Uani 1 1 d . H4A H 0.3815 0.4531 0.0893 0.067 Uiso 1 1 calc R H4B H 0.3883 0.5496 0.1512 0.067 Uiso 1 1 calc R C5 C 0.1963(10) 0.2978(11) 0.3125(8) 0.057(3) Uani 1 1 d . H5A H 0.2298 0.2300 0.2977 0.086 Uiso 1 1 calc R H5B H 0.1197 0.2964 0.3083 0.086 Uiso 1 1 calc R H5C H 0.2096 0.3128 0.3742 0.086 Uiso 1 1 calc R C6 C 0.4496(10) 0.0783(11) 0.1379(8) 0.054(3) Uani 1 1 d . C10 C 0.2543(10) 0.3368(10) 0.8256(8) 0.055(3) Uani 1 1 d . H10 H 0.3274 0.3330 0.8045 0.066 Uiso 1 1 calc R C11 C 0.1921(9) 0.8313(9) 0.5228(9) 0.052(3) Uani 1 1 d . C12 C 0.0817(9) 0.4106(12) 0.6012(8) 0.061(4) Uani 1 1 d . H12A H 0.0842 0.4017 0.5353 0.073 Uiso 1 1 calc R H12B H 0.0220 0.3706 0.6309 0.073 Uiso 1 1 calc R C14 C 0.2131(11) 0.7235(11) 0.2932(9) 0.063(3) Uani 1 1 d . H14A H 0.2579 0.6598 0.2995 0.094 Uiso 1 1 calc R H14B H 0.2026 0.7389 0.2291 0.094 Uiso 1 1 calc R H14C H 0.1442 0.7139 0.3278 0.094 Uiso 1 1 calc R C15 C 0.0735(10) 0.3428(12) 0.9314(7) 0.058(3) Uani 1 1 d . C16 C -0.0028(12) 0.3485(12) 1.0007(8) 0.064(4) Uani 1 1 d . C17 C 0.3892(11) 0.9181(9) 0.4481(9) 0.058(3) Uani 1 1 d . H17A H 0.4083 0.9244 0.5106 0.070 Uiso 1 1 calc R H17B H 0.4560 0.9095 0.4084 0.070 Uiso 1 1 calc R C18 C 0.4388(10) 0.2624(10) 0.2107(7) 0.048(3) Uani 1 1 d . C19 C 0.0794(12) 0.8948(12) 0.6702(10) 0.073(4) Uani 1 1 d . C20 C 0.3293(12) 1.0210(10) 0.4170(11) 0.073(4) Uani 1 1 d . H20A H 0.3084 1.0150 0.3557 0.109 Uiso 1 1 calc R H20B H 0.3761 1.0794 0.4170 0.109 Uiso 1 1 calc R H20C H 0.2658 1.0333 0.4587 0.109 Uiso 1 1 calc R C21 C 0.2668(10) 0.8139(11) 0.3291(8) 0.059(3) Uani 1 1 d . H21A H 0.2172 0.8755 0.3269 0.070 Uiso 1 1 calc R H21B H 0.3297 0.8298 0.2865 0.070 Uiso 1 1 calc R C22 C 0.1802(9) 0.3545(10) 0.7673(7) 0.047(3) Uani 1 1 d . C23 C 0.5367(11) 0.4824(13) 0.1112(8) 0.070(4) Uani 1 1 d . H23A H 0.5730 0.5044 0.1618 0.104 Uiso 1 1 calc R H23B H 0.5488 0.5322 0.0591 0.104 Uiso 1 1 calc R H23C H 0.5647 0.4132 0.0947 0.104 Uiso 1 1 calc R C24 C 0.0589(11) 0.5241(13) 0.6176(9) 0.071(4) Uani 1 1 d . H24A H 0.0580 0.5345 0.6825 0.106 Uiso 1 1 calc R H24B H -0.0103 0.5461 0.5969 0.106 Uiso 1 1 calc R H24C H 0.1141 0.5654 0.5840 0.106 Uiso 1 1 calc R C25 C 0.4211(11) -0.0130(12) 0.1006(8) 0.061(3) Uani 1 1 d . C26 C -0.1825(14) 0.3670(13) 1.1033(10) 0.078(4) Uani 1 1 d . H26 H -0.2549 0.3792 1.1243 0.094 Uiso 1 1 calc R C27 C 0.1957(12) 0.2090(10) 0.6236(9) 0.062(3) Uani 1 1 d . H27A H 0.1258 0.1866 0.6514 0.075 Uiso 1 1 calc R H27B H 0.1985 0.1999 0.5577 0.075 Uiso 1 1 calc R C28 C 0.3162(17) 0.8491(13) 0.0282(11) 0.086(5) Uani 1 1 d . H28 H 0.2657 0.8142 -0.0007 0.103 Uiso 1 1 calc R C29 C 0.2836(15) 0.1388(11) 0.6637(11) 0.081(5) Uani 1 1 d . H29A H 0.3528 0.1579 0.6340 0.122 Uiso 1 1 calc R H29B H 0.2720 0.0659 0.6537 0.122 Uiso 1 1 calc R H29C H 0.2817 0.1480 0.7288 0.122 Uiso 1 1 calc R C30 C 0.0562(13) 0.9423(13) 0.7504(11) 0.083(5) Uani 1 1 d . C31 C 0.0940(13) 0.8531(12) 0.4987(11) 0.073(4) Uani 1 1 d . H31 H 0.0795 0.8515 0.4372 0.087 Uiso 1 1 calc R C33 C 0.0686(17) 1.0550(14) 0.8926(12) 0.092(6) Uani 1 1 d . H33 H 0.0947 1.0935 0.9376 0.111 Uiso 1 1 calc R C34 C -0.1125(15) 0.3415(15) 1.1593(10) 0.085(5) Uani 1 1 d . H34 H -0.1326 0.3344 1.2225 0.102 Uiso 1 1 calc R C35 C -0.0292(16) 1.0711(16) 0.8639(12) 0.099(6) Uani 1 1 d . H35 H -0.0756 1.1232 0.8906 0.119 Uiso 1 1 calc R C36 C 0.3924(17) 0.7969(13) 0.0719(12) 0.088(5) Uani 1 1 d . H36 H 0.3956 0.7230 0.0755 0.106 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.0379(3) 0.0344(3) 0.0276(3) -0.0020(2) -0.00143(17) -0.00394(18) W2 0.0378(3) 0.0364(3) 0.0254(3) -0.0028(2) -0.00166(17) -0.00446(18) W3 0.0368(3) 0.0365(3) 0.0266(3) -0.0010(2) -0.00066(18) -0.00523(18) S1 0.0626(19) 0.058(2) 0.0510(16) -0.0184(16) -0.0088(14) 0.0112(15) S2 0.0610(19) 0.062(2) 0.0537(16) -0.0257(16) -0.0162(14) 0.0114(15) S3 0.0420(17) 0.115(3) 0.0387(15) 0.0059(17) 0.0024(12) -0.0113(17) S4 0.0477(19) 0.121(3) 0.0400(15) 0.0132(18) -0.0028(13) -0.0161(18) S5 0.0562(19) 0.079(2) 0.0555(18) 0.0028(18) 0.0085(14) 0.0196(16) S6 0.050(2) 0.100(3) 0.0599(19) -0.0080(19) 0.0080(14) -0.0165(17) S7 0.089(3) 0.053(2) 0.0578(18) -0.0042(17) 0.0107(17) -0.0038(17) S8 0.065(2) 0.071(2) 0.0626(19) -0.0248(18) 0.0015(15) -0.0132(16) S9 0.070(2) 0.092(3) 0.069(2) 0.008(2) 0.0180(17) 0.015(2) S10 0.0456(19) 0.106(3) 0.089(3) 0.016(2) 0.0129(17) 0.0062(18) S11 0.067(2) 0.172(5) 0.0368(16) 0.010(2) 0.0003(15) -0.039(3) S12 0.070(3) 0.130(4) 0.079(3) 0.008(3) 0.0197(19) 0.044(3) S13 0.0368(13) 0.0376(14) 0.0267(11) 0.0016(11) -0.0012(9) -0.0050(10) S14 0.0354(13) 0.0381(14) 0.0282(11) -0.0029(11) -0.0014(9) -0.0034(10) S15 0.0378(13) 0.0408(14) 0.0247(11) -0.0051(11) 0.0019(9) -0.0005(10) S16 0.0392(14) 0.0329(14) 0.0327(12) -0.0032(11) -0.0019(10) -0.0065(10) P1 0.0451(15) 0.0316(14) 0.0413(14) -0.0021(12) -0.0041(11) -0.0010(11) P2 0.0425(15) 0.0463(16) 0.0272(12) -0.0066(12) -0.0040(10) -0.0040(11) P3 0.0396(15) 0.0538(18) 0.0340(13) -0.0006(13) 0.0019(11) -0.0129(12) C1 0.048(7) 0.040(6) 0.045(6) -0.007(5) -0.004(5) 0.007(5) C2 0.048(6) 0.049(7) 0.043(6) -0.014(6) -0.004(5) 0.000(5) C4 0.059(7) 0.076(9) 0.031(5) -0.002(6) 0.000(5) -0.014(6) C5 0.042(7) 0.073(8) 0.060(7) -0.009(7) -0.009(5) -0.022(6) C6 0.054(7) 0.062(8) 0.045(6) -0.014(6) 0.002(5) -0.006(6) C10 0.045(7) 0.073(8) 0.048(6) 0.002(6) -0.002(5) -0.017(6) C11 0.037(7) 0.047(7) 0.068(7) 0.008(6) 0.007(5) 0.011(5) C12 0.030(6) 0.110(12) 0.041(6) -0.001(7) 0.003(4) -0.010(6) C14 0.059(8) 0.066(8) 0.065(8) 0.011(7) -0.022(6) -0.003(6) C15 0.046(7) 0.092(10) 0.035(6) 0.010(6) 0.002(5) -0.017(6) C16 0.058(8) 0.087(10) 0.047(7) 0.001(7) 0.004(6) -0.028(7) C17 0.062(8) 0.039(7) 0.070(8) 0.002(6) 0.008(6) -0.007(5) C18 0.051(7) 0.064(8) 0.030(5) -0.015(6) 0.000(5) 0.003(6) C19 0.069(9) 0.069(9) 0.069(9) 0.023(8) 0.025(7) 0.019(7) C20 0.067(9) 0.050(8) 0.101(11) -0.004(8) 0.000(7) -0.007(6) C21 0.050(7) 0.066(8) 0.058(7) 0.011(7) -0.004(5) -0.010(6) C22 0.037(6) 0.062(7) 0.043(6) 0.006(6) -0.001(5) -0.016(5) C23 0.065(9) 0.112(12) 0.034(6) 0.008(7) -0.009(5) -0.030(8) C24 0.056(8) 0.102(12) 0.050(7) 0.002(8) 0.000(6) 0.023(7) C25 0.056(8) 0.081(10) 0.044(6) -0.009(7) 0.012(5) -0.004(6) C26 0.074(10) 0.093(12) 0.065(9) -0.009(8) 0.019(8) -0.017(8) C27 0.074(9) 0.054(8) 0.058(7) -0.004(7) 0.010(6) -0.028(6) C28 0.112(14) 0.063(10) 0.082(10) -0.006(9) 0.010(10) -0.038(9) C29 0.109(13) 0.052(8) 0.077(9) 0.003(8) 0.023(8) -0.025(8) C30 0.068(9) 0.089(11) 0.076(9) 0.036(9) 0.029(7) 0.026(8) C31 0.070(10) 0.071(9) 0.073(9) 0.011(8) 0.003(7) 0.003(7) C33 0.107(15) 0.083(12) 0.078(10) 0.008(9) 0.023(9) 0.020(10) C34 0.088(12) 0.113(14) 0.053(8) -0.002(9) 0.015(8) -0.035(10) C35 0.097(14) 0.112(15) 0.078(11) 0.010(11) 0.017(9) 0.042(11) C36 0.121(15) 0.055(9) 0.085(11) 0.009(9) 0.013(10) -0.031(9) 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' 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' P P 0.1023 0.0942 '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 S14 W1 S16 172.21(8) . . S14 W1 S13 89.93(9) . . S16 W1 S13 89.65(9) . . S14 W1 S15 89.40(9) . . S16 W1 S15 89.95(9) . . S13 W1 S15 172.14(8) . . S14 W1 P1 93.77(14) . . S16 W1 P1 94.00(13) . . S13 W1 P1 88.37(9) . . S15 W1 P1 99.50(9) . . S14 W1 W2 56.92(9) . . S16 W1 W2 116.76(8) . . S13 W1 W2 57.13(8) . . S15 W1 W2 116.38(9) . . P1 W1 W2 131.12(10) . . S14 W1 W2 116.83(10) . 2_666 S16 W1 W2 56.75(9) . 2_666 S13 W1 W2 116.71(8) . 2_666 S15 W1 W2 56.97(7) . 2_666 P1 W1 W2 138.80(7) . 2_666 W2 W1 W2 89.83(7) . 2_666 S14 W1 W3 56.79(8) . . S16 W1 W3 116.80(7) . . S13 W1 W3 117.03(7) . . S15 W1 W3 56.48(7) . . P1 W1 W3 138.52(9) . . W2 W1 W3 59.95(9) . . W2 W1 W3 60.10(4) 2_666 . S14 W1 W3 117.02(10) . 2_666 S16 W1 W3 56.68(9) . 2_666 S13 W1 W3 56.92(6) . 2_666 S15 W1 W3 116.75(6) . 2_666 P1 W1 W3 131.03(7) . 2_666 W2 W1 W3 60.14(2) . 2_666 W2 W1 W3 59.84(5) 2_666 2_666 W3 W1 W3 90.20(6) . 2_666 S16 W2 S14 89.86(10) 2_666 . S16 W2 S13 172.65(8) 2_666 . S14 W2 S13 89.90(10) . . S16 W2 S15 90.33(10) 2_666 2_666 S14 W2 S15 172.58(8) . 2_666 S13 W2 S15 88.96(10) . 2_666 S16 W2 P2 92.40(11) 2_666 . S14 W2 P2 90.44(10) . . S13 W2 P2 94.94(10) . . S15 W2 P2 96.96(9) 2_666 . S16 W2 W1 117.05(11) 2_666 . S14 W2 W1 56.89(6) . . S13 W2 W1 57.11(11) . . S15 W2 W1 116.70(6) 2_666 . P2 W2 W1 133.40(7) . . S16 W2 W3 56.88(7) 2_666 . S14 W2 W3 56.88(6) . . S13 W2 W3 117.28(7) . . S15 W2 W3 117.48(5) 2_666 . P2 W2 W3 131.49(8) . . W1 W2 W3 60.21(6) . . S16 W2 W1 56.96(7) 2_666 2_666 S14 W2 W1 117.03(7) . 2_666 S13 W2 W1 116.91(7) . 2_666 S15 W2 W1 57.33(7) 2_666 2_666 P2 W2 W1 136.25(9) . 2_666 W1 W2 W1 90.17(7) . 2_666 W3 W2 W1 60.21(5) . 2_666 S16 W2 W3 116.95(8) 2_666 2_666 S14 W2 W3 117.02(10) . 2_666 S13 W2 W3 56.93(7) . 2_666 S15 W2 W3 56.55(9) 2_666 2_666 P2 W2 W3 138.11(6) . 2_666 W1 W2 W3 60.17(6) . 2_666 W3 W2 W3 90.37(4) . 2_666 W1 W2 W3 60.03(8) 2_666 2_666 S15 W3 S16 172.49(8) . 2_666 S15 W3 S14 90.01(11) . . S16 W3 S14 89.82(11) 2_666 . S15 W3 S13 89.38(10) . 2_666 S16 W3 S13 89.77(10) 2_666 2_666 S14 W3 S13 172.19(8) . 2_666 S15 W3 P3 94.52(11) . . S16 W3 P3 92.99(12) 2_666 . S14 W3 P3 89.61(10) . . S13 W3 P3 98.20(10) 2_666 . S15 W3 W2 117.24(8) . . S16 W3 W2 56.84(8) 2_666 . S14 W3 W2 56.86(7) . . S13 W3 W2 116.84(8) 2_666 . P3 W3 W2 131.25(6) . . S15 W3 W1 57.46(11) . . S16 W3 W1 116.62(11) 2_666 . S14 W3 W1 56.75(7) . . S13 W3 W1 116.80(7) 2_666 . P3 W3 W1 132.60(7) . . W2 W3 W1 59.83(4) . . S15 W3 W2 57.17(8) . 2_666 S16 W3 W2 116.48(9) 2_666 2_666 S14 W3 W2 116.56(10) . 2_666 S13 W3 W2 56.96(9) 2_666 2_666 P3 W3 W2 139.02(7) . 2_666 W2 W3 W2 89.63(4) . 2_666 W1 W3 W2 59.88(6) . 2_666 S15 W3 W1 116.83(6) . 2_666 S16 W3 W1 56.85(6) 2_666 2_666 S14 W3 W1 116.76(7) . 2_666 S13 W3 W1 56.94(7) 2_666 2_666 P3 W3 W1 137.35(10) . 2_666 W2 W3 W1 59.95(2) . 2_666 W1 W3 W1 89.80(6) . 2_666 W2 W3 W1 59.69(8) 2_666 2_666 C2 S1 C6 93.8(6) . . C6 S2 C18 94.0(6) . . C15 S3 C22 95.7(5) . . C10 S4 C15 95.3(5) . . C11 S5 C19 94.5(6) . . C26 S6 C16 94.3(7) 2_566 2_566 C36 S7 C25 93.5(8) . 1_565 C28 S8 C25 93.5(8) . 1_565 C30 S9 C33 95.8(9) . . C31 S10 C19 94.6(7) 2_566 2_566 C34 S11 C16 94.5(7) 1_554 1_554 C35 S12 C30 91.9(9) 2_566 2_566 W3 S13 W1 66.14(8) 2_666 . W3 S13 W2 66.11(7) 2_666 . W1 S13 W2 65.76(7) . . W1 S14 W2 66.18(10) . . W1 S14 W3 66.46(10) . . W2 S14 W3 66.25(8) . . W3 S15 W2 66.28(7) . 2_666 W3 S15 W1 66.07(9) . . W2 S15 W1 65.70(6) 2_666 . W2 S16 W3 66.28(12) 2_666 2_666 W2 S16 W1 66.29(8) 2_666 . W3 S16 W1 66.46(9) 2_666 . C11 P1 C21 105.3(6) . . C11 P1 C17 101.3(6) . . C21 P1 C17 101.1(6) . . C11 P1 W1 117.1(4) . . C21 P1 W1 115.7(5) . . C17 P1 W1 114.1(4) . . C18 P2 C1 103.1(5) . . C18 P2 C4 104.5(6) . . C1 P2 C4 100.2(5) . . C18 P2 W2 116.0(4) . . C1 P2 W2 116.3(4) . . C4 P2 W2 114.7(4) . . C22 P3 C12 102.6(5) . . C22 P3 C27 101.5(6) . . C12 P3 C27 101.3(7) . . C22 P3 W3 119.1(4) . . C12 P3 W3 114.4(4) . . C27 P3 W3 115.4(4) . . C5 C1 P2 113.6(8) . . C18 C2 S1 120.5(9) . . C23 C4 P2 111.7(9) . . C25 C6 S1 122.2(10) . . C25 C6 S2 123.3(10) . . S1 C6 S2 114.6(7) . . C22 C10 S4 118.7(10) . . C31 C11 S5 116.5(10) . . C31 C11 P1 126.2(11) . . S5 C11 P1 117.3(6) . . C24 C12 P3 115.3(9) . . C16 C15 S4 124.6(10) . . C16 C15 S3 121.8(10) . . S4 C15 S3 113.5(6) . . C15 C16 S11 123.1(11) . 1_556 C15 C16 S6 123.1(10) . 2_566 S11 C16 S6 113.7(7) 1_556 2_566 C20 C17 P1 114.2(10) . . C2 C18 P2 126.0(9) . . C2 C18 S2 114.2(9) . . P2 C18 S2 119.8(6) . . C30 C19 S10 126.4(11) . 2_566 C30 C19 S5 121.4(13) . . S10 C19 S5 112.1(9) 2_566 . C14 C21 P1 118.5(8) . . C10 C22 S3 116.8(9) . . C10 C22 P3 123.9(10) . . S3 C22 P3 118.9(6) . . C6 C25 S7 122.6(11) . 1_545 C6 C25 S8 121.9(11) . 1_545 S7 C25 S8 115.6(9) 1_545 1_545 C34 C26 S6 118.4(13) . 2_566 C29 C27 P3 112.9(10) . . C36 C28 S8 116.3(14) . . C19 C30 S9 126.0(11) . . C19 C30 S12 120.2(14) . 2_566 S9 C30 S12 113.8(10) . 2_566 C11 C31 S10 118.8(12) . 2_566 C35 C33 S9 112.2(17) . . C26 C34 S11 119.1(12) . 1_556 C33 C35 S12 122.6(15) . 2_566 C28 C36 S7 120.2(13) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 W1 S14 2.446(3) . W1 S16 2.452(3) . W1 S13 2.460(3) . W1 S15 2.473(3) . W1 P1 2.518(4) . W1 W2 2.672(3) . W1 W2 2.6778(15) 2_666 W1 W3 2.682(4) . W1 W3 2.685(2) 2_666 W2 S16 2.446(4) 2_666 W2 S14 2.447(3) . W2 S13 2.461(4) . W2 S15 2.463(3) 2_666 W2 P2 2.523(3) . W2 W3 2.6748(17) . W2 W1 2.6778(15) 2_666 W2 W3 2.684(2) 2_666 W3 S15 2.446(4) . W3 S16 2.447(4) 2_666 W3 S14 2.447(3) . W3 S13 2.460(3) 2_666 W3 P3 2.537(3) . W3 W2 2.684(2) 2_666 W3 W1 2.685(2) 2_666 S1 C2 1.729(13) . S1 C6 1.745(13) . S2 C6 1.766(14) . S2 C18 1.794(11) . S3 C15 1.765(11) . S3 C22 1.765(12) . S4 C10 1.754(12) . S4 C15 1.763(13) . S5 C11 1.756(13) . S5 C19 1.774(14) . S6 C26 1.751(14) 2_566 S6 C16 1.758(15) 2_566 S7 C36 1.716(19) . S7 C25 1.728(15) 1_565 S8 C28 1.746(16) . S8 C25 1.767(14) 1_565 S9 C30 1.74(2) . S9 C33 1.768(18) . S10 C31 1.736(16) 2_566 S10 C19 1.759(18) 2_566 S11 C34 1.737(19) 1_554 S11 C16 1.754(13) 1_554 S12 C35 1.73(2) 2_566 S12 C30 1.761(14) 2_566 S13 W3 2.460(3) 2_666 S15 W2 2.463(3) 2_666 S16 W2 2.446(4) 2_666 S16 W3 2.447(4) 2_666 P1 C11 1.817(12) . P1 C21 1.831(12) . P1 C17 1.835(13) . P2 C18 1.784(13) . P2 C1 1.817(11) . P2 C4 1.843(11) . P3 C22 1.812(11) . P3 C12 1.835(12) . P3 C27 1.872(13) . C1 C5 1.511(17) . C2 C18 1.337(16) . C4 C23 1.501(19) . C6 C25 1.38(2) . C10 C22 1.312(16) . C11 C31 1.31(2) . C12 C24 1.48(2) . C14 C21 1.494(19) . C15 C16 1.319(19) . C16 S11 1.754(13) 1_556 C16 S6 1.758(15) 2_566 C17 C20 1.531(17) . C19 C30 1.35(2) . C19 S10 1.759(18) 2_566 C25 S7 1.728(15) 1_545 C25 S8 1.767(14) 1_545 C26 C34 1.26(2) . C26 S6 1.751(14) 2_566 C27 C29 1.51(2) . C28 C36 1.32(3) . C30 S12 1.761(14) 2_566 C31 S10 1.736(16) 2_566 C33 C35 1.32(3) . C34 S11 1.737(19) 1_556 C35 S12 1.73(2) 2_566 _journal_paper_doi 10.1021/cm0600071