# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Tristram Chivers' _publ_contact_author_name 'Tristram Chivers' _publ_contact_author_email CHIVERS@UCALGARY.CA _publ_section_title ; Novel carbon-centred reactivity of [(H)C(PPh2Se)2]- in the formation of structurally diverse Sn(IV), Te(IV) and Hg(II) complexes of the triseleno ligand [(Se)C(PPh2Se)2]2- ; # Attachment 'StructureData.cif' data_compound_6 _database_code_depnum_ccdc_archive 'CCDC 754680' #TrackingRef 'StructureData.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H40 P4 Se6 Sn, 2(C7 H8)' _chemical_formula_sum 'C64 H56 P4 Se6 Sn' _chemical_formula_weight 1541.42 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.803(3) _cell_length_b 11.518(2) _cell_length_c 16.376(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.70(3) _cell_angle_gamma 90.00 _cell_volume 2979.4(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9927 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 25.03 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.718 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1508 _exptl_absorpt_coefficient_mu 4.241 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4293 _exptl_absorpt_correction_T_max 0.9200 _exptl_absorpt_process_details 'SADABS (SHELXTL-NT v5.1, Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR590D, fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD (Nonius, FR540C)' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9927 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 25.03 _reflns_number_total 5232 _reflns_number_gt 4479 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenburg & Berndt, 1999)' _computing_publication_material 'WinGX v1.70-01 (L. J. Farrugia)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+15.1892P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5232 _refine_ls_number_parameters 340 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0603 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1287 _refine_ls_wR_factor_gt 0.1209 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Sn1 Sn 0.0000 0.5000 0.0000 0.03061(16) Uani 1 2 d S . . Se1 Se 0.15346(4) 0.62372(6) 0.00147(5) 0.0440(2) Uani 1 1 d . . . Se2 Se 0.04150(4) 0.38695(6) -0.14548(4) 0.03863(18) Uani 1 1 d . . . Se3 Se 0.08451(4) 0.33608(5) 0.07981(4) 0.03019(17) Uani 1 1 d . . . P1 P 0.23243(9) 0.47037(13) 0.02106(10) 0.0298(3) Uani 1 1 d . . . P2 P 0.14522(9) 0.28688(13) -0.08885(9) 0.0283(3) Uani 1 1 d . . . C1 C 0.1784(4) 0.3389(5) 0.0072(3) 0.0269(12) Uani 1 1 d . . . C100 C 0.2732(4) 0.4664(6) 0.1258(4) 0.0364(14) Uani 1 1 d . . . C101 C 0.3020(4) 0.3619(7) 0.1590(4) 0.0442(16) Uani 1 1 d . . . H101 H 0.2998 0.2934 0.1267 0.053 Uiso 1 1 calc R . . C102 C 0.3340(5) 0.3568(8) 0.2388(5) 0.057(2) Uani 1 1 d . . . H102 H 0.3536 0.2852 0.2611 0.068 Uiso 1 1 calc R . . C103 C 0.3371(5) 0.4563(10) 0.2852(5) 0.062(2) Uani 1 1 d . . . H103 H 0.3582 0.4528 0.3400 0.075 Uiso 1 1 calc R . . C104 C 0.3103(5) 0.5592(9) 0.2538(5) 0.065(2) Uani 1 1 d . . . H104 H 0.3137 0.6273 0.2865 0.078 Uiso 1 1 calc R . . C105 C 0.2780(4) 0.5657(7) 0.1741(5) 0.0509(18) Uani 1 1 d . . . H105 H 0.2592 0.6381 0.1525 0.061 Uiso 1 1 calc R . . C106 C 0.3241(4) 0.4815(5) -0.0428(4) 0.0349(14) Uani 1 1 d . . . C107 C 0.3865(6) 0.3972(11) -0.0364(6) 0.088(4) Uani 1 1 d . . . H107 H 0.3808 0.3343 0.0005 0.106 Uiso 1 1 calc R . . C108 C 0.4580(6) 0.4052(13) -0.0845(7) 0.111(5) Uani 1 1 d . . . H108 H 0.5015 0.3485 -0.0792 0.133 Uiso 1 1 calc R . . C109 C 0.4654(6) 0.4920(9) -0.1379(6) 0.076(3) Uani 1 1 d . . . H109 H 0.5140 0.4965 -0.1705 0.092 Uiso 1 1 calc R . . C110 C 0.4051(8) 0.5721(11) -0.1457(7) 0.102(4) Uani 1 1 d . . . H110 H 0.4111 0.6330 -0.1842 0.122 Uiso 1 1 calc R . . C111 C 0.3333(6) 0.5682(9) -0.0984(5) 0.075(3) Uani 1 1 d . . . H111 H 0.2908 0.6261 -0.1049 0.089 Uiso 1 1 calc R . . C200 C 0.2303(4) 0.2755(5) -0.1607(4) 0.0358(14) Uani 1 1 d . . . C201 C 0.2406(6) 0.3580(10) -0.2199(5) 0.077(3) Uani 1 1 d . . . H201 H 0.2029 0.4220 -0.2238 0.093 Uiso 1 1 calc R . . C202 C 0.3067(7) 0.3482(13) -0.2744(6) 0.103(4) Uani 1 1 d . . . H202 H 0.3149 0.4072 -0.3139 0.123 Uiso 1 1 calc R . . C203 C 0.3593(6) 0.2544(9) -0.2712(5) 0.068(2) Uani 1 1 d . . . H203 H 0.4029 0.2465 -0.3095 0.082 Uiso 1 1 calc R . . C204 C 0.3491(7) 0.1757(9) -0.2152(7) 0.092(4) Uani 1 1 d . . . H204 H 0.3869 0.1117 -0.2118 0.111 Uiso 1 1 calc R . . C205 C 0.2834(7) 0.1837(9) -0.1599(7) 0.095(4) Uani 1 1 d . . . H205 H 0.2762 0.1235 -0.1211 0.114 Uiso 1 1 calc R . . C206 C 0.1142(4) 0.1371(5) -0.0723(3) 0.0293(12) Uani 1 1 d . . . C207 C 0.0486(4) 0.0879(5) -0.1181(4) 0.0317(13) Uani 1 1 d . . . H207 H 0.0167 0.1338 -0.1561 0.038 Uiso 1 1 calc R . . C208 C 0.0293(4) -0.0292(6) -0.1084(4) 0.0416(16) Uani 1 1 d . . . H208 H -0.0161 -0.0633 -0.1393 0.050 Uiso 1 1 calc R . . C209 C 0.0762(4) -0.0951(5) -0.0539(4) 0.0369(14) Uani 1 1 d . . . H209 H 0.0626 -0.1748 -0.0472 0.044 Uiso 1 1 calc R . . C210 C 0.1420(4) -0.0483(6) -0.0093(4) 0.0359(14) Uani 1 1 d . . . H210 H 0.1747 -0.0955 0.0272 0.043 Uiso 1 1 calc R . . C211 C 0.1608(4) 0.0686(5) -0.0174(3) 0.0312(13) Uani 1 1 d . . . H211 H 0.2057 0.1019 0.0146 0.037 Uiso 1 1 calc R . . C10 C 0.3802(5) -0.0722(9) 0.0240(6) 0.071(2) Uani 1 1 d . . . C11 C 0.4033(6) 0.0382(10) 0.0470(8) 0.084(3) Uani 1 1 d . . . H11 H 0.4118 0.0966 0.0071 0.101 Uiso 1 1 calc R . . C12 C 0.4143(6) 0.0640(12) 0.1326(9) 0.100(4) Uani 1 1 d . . . H12 H 0.4311 0.1392 0.1505 0.120 Uiso 1 1 calc R . . C13 C 0.4000(6) -0.0232(13) 0.1878(7) 0.091(4) Uani 1 1 d . . . H13 H 0.4058 -0.0070 0.2446 0.109 Uiso 1 1 calc R . . C14 C 0.3786(7) -0.1282(13) 0.1641(8) 0.103(4) Uani 1 1 d . . . H14 H 0.3709 -0.1873 0.2037 0.123 Uiso 1 1 calc R . . C15 C 0.3674(6) -0.1533(11) 0.0829(7) 0.084(3) Uani 1 1 d . . . H15 H 0.3503 -0.2294 0.0671 0.101 Uiso 1 1 calc R . . C16 C 0.3690(7) -0.1051(11) -0.0638(7) 0.102(4) Uani 1 1 d . . . H16A H 0.3797 -0.0373 -0.0982 0.152 Uiso 1 1 calc R . . H16B H 0.3110 -0.1325 -0.0743 0.152 Uiso 1 1 calc R . . H16C H 0.4090 -0.1670 -0.0767 0.152 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 Sn1 0.0269(3) 0.0291(3) 0.0357(3) 0.0020(2) 0.0001(2) 0.0000(2) Se1 0.0329(3) 0.0267(3) 0.0723(5) 0.0046(3) 0.0018(3) -0.0021(3) Se2 0.0436(4) 0.0407(4) 0.0312(3) 0.0025(3) -0.0060(3) 0.0092(3) Se3 0.0286(3) 0.0310(3) 0.0311(3) 0.0013(2) 0.0030(2) 0.0001(2) P1 0.0264(7) 0.0273(8) 0.0358(8) 0.0011(6) 0.0011(6) -0.0024(6) P2 0.0291(7) 0.0286(8) 0.0273(7) 0.0020(6) 0.0010(6) -0.0001(6) C1 0.030(3) 0.029(3) 0.022(3) -0.002(2) 0.002(2) -0.004(2) C100 0.026(3) 0.044(4) 0.040(3) -0.006(3) 0.007(3) -0.006(3) C101 0.043(4) 0.053(4) 0.036(4) 0.002(3) -0.009(3) -0.010(3) C102 0.044(4) 0.079(6) 0.046(4) 0.017(4) -0.008(3) -0.011(4) C103 0.043(4) 0.109(8) 0.035(4) -0.008(5) 0.002(3) -0.021(5) C104 0.054(5) 0.094(7) 0.047(4) -0.029(5) 0.007(4) -0.020(5) C105 0.043(4) 0.054(5) 0.056(4) -0.015(4) 0.005(3) -0.009(3) C106 0.033(3) 0.035(3) 0.037(3) -0.003(3) 0.004(3) -0.010(3) C107 0.060(6) 0.125(9) 0.082(7) 0.039(6) 0.027(5) 0.036(6) C108 0.053(6) 0.171(13) 0.111(9) 0.044(9) 0.037(6) 0.042(7) C109 0.055(5) 0.096(8) 0.080(6) -0.018(6) 0.044(5) -0.025(5) C110 0.130(10) 0.089(8) 0.089(7) 0.026(6) 0.072(7) 0.019(8) C111 0.079(6) 0.078(6) 0.068(6) 0.022(5) 0.038(5) 0.015(5) C200 0.042(3) 0.032(3) 0.033(3) 0.001(3) 0.008(3) -0.004(3) C201 0.063(5) 0.120(8) 0.050(5) 0.041(5) 0.019(4) 0.026(5) C202 0.077(7) 0.183(13) 0.051(5) 0.051(7) 0.031(5) 0.030(8) C203 0.074(6) 0.085(7) 0.048(5) -0.012(5) 0.034(4) -0.012(5) C204 0.086(7) 0.066(6) 0.128(9) 0.017(6) 0.063(7) 0.030(5) C205 0.090(7) 0.084(7) 0.116(8) 0.053(6) 0.072(7) 0.040(6) C206 0.030(3) 0.028(3) 0.030(3) -0.002(2) 0.006(2) 0.001(2) C207 0.026(3) 0.039(3) 0.030(3) -0.006(3) 0.004(2) -0.001(3) C208 0.027(3) 0.038(4) 0.060(4) -0.014(3) -0.002(3) -0.006(3) C209 0.036(3) 0.025(3) 0.050(4) -0.006(3) 0.015(3) 0.003(3) C210 0.038(3) 0.035(3) 0.035(3) 0.005(3) 0.010(3) 0.004(3) C211 0.032(3) 0.032(3) 0.030(3) 0.000(3) 0.004(2) 0.000(3) C10 0.050(5) 0.075(6) 0.087(7) -0.008(6) -0.003(5) 0.011(4) C11 0.064(6) 0.072(7) 0.117(9) -0.004(6) 0.000(6) 0.009(5) C12 0.058(6) 0.100(9) 0.141(11) -0.049(9) -0.004(7) 0.000(6) C13 0.051(5) 0.146(12) 0.077(7) -0.017(8) 0.006(5) -0.012(7) C14 0.060(6) 0.135(12) 0.113(10) -0.014(9) -0.008(6) -0.016(7) C15 0.060(6) 0.094(8) 0.098(8) -0.011(7) -0.012(5) 0.004(5) C16 0.079(7) 0.114(10) 0.111(9) -0.032(8) -0.002(7) 0.011(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Sn1 Se3 2.6369(8) . ? Sn1 Se3 2.6369(8) 3_565 ? Sn1 Se2 2.8097(8) 3_565 ? Sn1 Se2 2.8097(8) . ? Sn1 Se1 2.8123(8) 3_565 ? Sn1 Se1 2.8123(8) . ? Se1 P1 2.1810(17) . ? Se2 P2 2.1874(17) . ? Se3 C1 1.929(6) . ? P1 C1 1.749(6) . ? P1 C100 1.815(7) . ? P1 C106 1.817(6) . ? P2 C1 1.749(5) . ? P2 C206 1.816(6) . ? P2 C200 1.817(6) . ? C100 C105 1.391(10) . ? C100 C101 1.392(10) . ? C101 C102 1.388(10) . ? C101 H101 0.9500 . ? C102 C103 1.375(12) . ? C102 H102 0.9500 . ? C103 C104 1.355(13) . ? C103 H103 0.9500 . ? C104 C105 1.391(11) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 C111 1.362(10) . ? C106 C107 1.386(11) . ? C107 C108 1.400(13) . ? C107 H107 0.9500 . ? C108 C109 1.335(15) . ? C108 H108 0.9500 . ? C109 C110 1.330(15) . ? C109 H109 0.9500 . ? C110 C111 1.394(12) . ? C110 H110 0.9500 . ? C111 H111 0.9500 . ? C200 C205 1.350(11) . ? C200 C201 1.371(10) . ? C201 C202 1.398(12) . ? C201 H201 0.9500 . ? C202 C203 1.363(14) . ? C202 H202 0.9500 . ? C203 C204 1.304(13) . ? C203 H203 0.9500 . ? C204 C205 1.401(12) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? C206 C207 1.383(8) . ? C206 C211 1.391(8) . ? C207 C208 1.393(9) . ? C207 H207 0.9500 . ? C208 C209 1.372(10) . ? C208 H208 0.9500 . ? C209 C210 1.364(9) . ? C209 H209 0.9500 . ? C210 C211 1.386(9) . ? C210 H210 0.9500 . ? C211 H211 0.9500 . ? C10 C15 1.362(14) . ? C10 C11 1.373(14) . ? C10 C16 1.493(14) . ? C11 C12 1.438(16) . ? C11 H11 0.9500 . ? C12 C13 1.375(17) . ? C12 H12 0.9500 . ? C13 C14 1.312(16) . ? C13 H13 0.9500 . ? C14 C15 1.367(15) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? 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 Se3 Sn1 Se3 180.0 . 3_565 ? Se3 Sn1 Se2 92.24(2) . 3_565 ? Se3 Sn1 Se2 87.76(2) 3_565 3_565 ? Se3 Sn1 Se2 87.76(2) . . ? Se3 Sn1 Se2 92.24(2) 3_565 . ? Se2 Sn1 Se2 180.000(13) 3_565 . ? Se3 Sn1 Se1 93.75(3) . 3_565 ? Se3 Sn1 Se1 86.25(3) 3_565 3_565 ? Se2 Sn1 Se1 91.09(3) 3_565 3_565 ? Se2 Sn1 Se1 88.91(3) . 3_565 ? Se3 Sn1 Se1 86.25(3) . . ? Se3 Sn1 Se1 93.75(3) 3_565 . ? Se2 Sn1 Se1 88.91(3) 3_565 . ? Se2 Sn1 Se1 91.09(3) . . ? Se1 Sn1 Se1 180.0 3_565 . ? P1 Se1 Sn1 94.61(5) . . ? P2 Se2 Sn1 94.33(5) . . ? C1 Se3 Sn1 94.01(17) . . ? C1 P1 C100 105.0(3) . . ? C1 P1 C106 112.4(3) . . ? C100 P1 C106 106.2(3) . . ? C1 P1 Se1 114.0(2) . . ? C100 P1 Se1 110.2(2) . . ? C106 P1 Se1 108.7(2) . . ? C1 P2 C206 105.5(3) . . ? C1 P2 C200 113.5(3) . . ? C206 P2 C200 103.7(3) . . ? C1 P2 Se2 113.7(2) . . ? C206 P2 Se2 111.20(19) . . ? C200 P2 Se2 108.8(2) . . ? P1 C1 P2 123.1(3) . . ? P1 C1 Se3 108.4(3) . . ? P2 C1 Se3 109.4(3) . . ? C105 C100 C101 118.5(6) . . ? C105 C100 P1 121.9(6) . . ? C101 C100 P1 119.6(5) . . ? C102 C101 C100 120.7(7) . . ? C102 C101 H101 119.7 . . ? C100 C101 H101 119.7 . . ? C103 C102 C101 119.4(8) . . ? C103 C102 H102 120.3 . . ? C101 C102 H102 120.3 . . ? C104 C103 C102 121.0(7) . . ? C104 C103 H103 119.5 . . ? C102 C103 H103 119.5 . . ? C103 C104 C105 120.3(8) . . ? C103 C104 H104 119.9 . . ? C105 C104 H104 119.9 . . ? C104 C105 C100 120.1(8) . . ? C104 C105 H105 119.9 . . ? C100 C105 H105 119.9 . . ? C111 C106 C107 118.4(7) . . ? C111 C106 P1 122.6(6) . . ? C107 C106 P1 119.0(6) . . ? C106 C107 C108 119.7(10) . . ? C106 C107 H107 120.1 . . ? C108 C107 H107 120.1 . . ? C109 C108 C107 120.4(10) . . ? C109 C108 H108 119.8 . . ? C107 C108 H108 119.8 . . ? C110 C109 C108 120.4(8) . . ? C110 C109 H109 119.8 . . ? C108 C109 H109 119.8 . . ? C109 C110 C111 121.1(10) . . ? C109 C110 H110 119.4 . . ? C111 C110 H110 119.4 . . ? C106 C111 C110 120.0(9) . . ? C106 C111 H111 120.0 . . ? C110 C111 H111 120.0 . . ? C205 C200 C201 117.6(7) . . ? C205 C200 P2 121.5(5) . . ? C201 C200 P2 120.9(6) . . ? C200 C201 C202 120.2(9) . . ? C200 C201 H201 119.9 . . ? C202 C201 H201 119.9 . . ? C203 C202 C201 120.4(9) . . ? C203 C202 H202 119.8 . . ? C201 C202 H202 119.8 . . ? C204 C203 C202 119.3(8) . . ? C204 C203 H203 120.3 . . ? C202 C203 H203 120.3 . . ? C203 C204 C205 121.2(9) . . ? C203 C204 H204 119.4 . . ? C205 C204 H204 119.4 . . ? C200 C205 C204 121.2(8) . . ? C200 C205 H205 119.4 . . ? C204 C205 H205 119.4 . . ? C207 C206 C211 119.5(6) . . ? C207 C206 P2 120.7(5) . . ? C211 C206 P2 119.7(4) . . ? C206 C207 C208 119.9(6) . . ? C206 C207 H207 120.1 . . ? C208 C207 H207 120.1 . . ? C209 C208 C207 119.6(6) . . ? C209 C208 H208 120.2 . . ? C207 C208 H208 120.2 . . ? C210 C209 C208 121.2(6) . . ? C210 C209 H209 119.4 . . ? C208 C209 H209 119.4 . . ? C209 C210 C211 119.7(6) . . ? C209 C210 H210 120.1 . . ? C211 C210 H210 120.1 . . ? C210 C211 C206 120.1(6) . . ? C210 C211 H211 119.9 . . ? C206 C211 H211 119.9 . . ? C15 C10 C11 119.0(10) . . ? C15 C10 C16 119.5(10) . . ? C11 C10 C16 121.5(11) . . ? C10 C11 C12 118.8(12) . . ? C10 C11 H11 120.6 . . ? C12 C11 H11 120.6 . . ? C13 C12 C11 118.2(11) . . ? C13 C12 H12 120.9 . . ? C11 C12 H12 120.9 . . ? C14 C13 C12 121.7(12) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C15 120.5(14) . . ? C13 C14 H14 119.7 . . ? C15 C14 H14 119.7 . . ? C10 C15 C14 121.7(12) . . ? C10 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? C10 C16 H16A 109.5 . . ? C10 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C10 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se3 Sn1 Se1 P1 21.29(5) . . . . ? Se3 Sn1 Se1 P1 -158.71(5) 3_565 . . . ? Se2 Sn1 Se1 P1 113.61(5) 3_565 . . . ? Se2 Sn1 Se1 P1 -66.39(5) . . . . ? Se3 Sn1 Se2 P2 -18.19(5) . . . . ? Se3 Sn1 Se2 P2 161.81(5) 3_565 . . . ? Se1 Sn1 Se2 P2 -111.98(5) 3_565 . . . ? Se1 Sn1 Se2 P2 68.02(5) . . . . ? Se2 Sn1 Se3 C1 -135.84(16) 3_565 . . . ? Se2 Sn1 Se3 C1 44.16(16) . . . . ? Se1 Sn1 Se3 C1 132.91(16) 3_565 . . . ? Se1 Sn1 Se3 C1 -47.09(16) . . . . ? Sn1 Se1 P1 C1 12.3(2) . . . . ? Sn1 Se1 P1 C100 -105.5(2) . . . . ? Sn1 Se1 P1 C106 138.5(2) . . . . ? Sn1 Se2 P2 C1 -15.4(2) . . . . ? Sn1 Se2 P2 C206 103.4(2) . . . . ? Sn1 Se2 P2 C200 -143.0(2) . . . . ? C100 P1 C1 P2 -166.9(4) . . . . ? C106 P1 C1 P2 -51.9(5) . . . . ? Se1 P1 C1 P2 72.4(4) . . . . ? C100 P1 C1 Se3 63.7(3) . . . . ? C106 P1 C1 Se3 178.7(3) . . . . ? Se1 P1 C1 Se3 -57.0(3) . . . . ? C206 P2 C1 P1 168.0(4) . . . . ? C200 P2 C1 P1 55.2(5) . . . . ? Se2 P2 C1 P1 -69.9(4) . . . . ? C206 P2 C1 Se3 -63.0(3) . . . . ? C200 P2 C1 Se3 -175.8(3) . . . . ? Se2 P2 C1 Se3 59.1(3) . . . . ? Sn1 Se3 C1 P1 69.0(3) . . . . ? Sn1 Se3 C1 P2 -67.7(3) . . . . ? C1 P1 C100 C105 -144.4(5) . . . . ? C106 P1 C100 C105 96.4(6) . . . . ? Se1 P1 C100 C105 -21.2(6) . . . . ? C1 P1 C100 C101 36.7(6) . . . . ? C106 P1 C100 C101 -82.5(6) . . . . ? Se1 P1 C100 C101 159.9(5) . . . . ? C105 C100 C101 C102 0.7(10) . . . . ? P1 C100 C101 C102 179.6(5) . . . . ? C100 C101 C102 C103 0.0(11) . . . . ? C101 C102 C103 C104 -0.8(11) . . . . ? C102 C103 C104 C105 0.9(12) . . . . ? C103 C104 C105 C100 -0.2(11) . . . . ? C101 C100 C105 C104 -0.6(10) . . . . ? P1 C100 C105 C104 -179.5(6) . . . . ? C1 P1 C106 C111 121.2(7) . . . . ? C100 P1 C106 C111 -124.5(7) . . . . ? Se1 P1 C106 C111 -5.9(7) . . . . ? C1 P1 C106 C107 -57.2(8) . . . . ? C100 P1 C106 C107 57.1(8) . . . . ? Se1 P1 C106 C107 175.6(7) . . . . ? C111 C106 C107 C108 2.2(16) . . . . ? P1 C106 C107 C108 -179.3(10) . . . . ? C106 C107 C108 C109 -2(2) . . . . ? C107 C108 C109 C110 0(2) . . . . ? C108 C109 C110 C111 0(2) . . . . ? C107 C106 C111 C110 -1.5(15) . . . . ? P1 C106 C111 C110 -179.9(9) . . . . ? C109 C110 C111 C106 0.2(19) . . . . ? C1 P2 C200 C205 81.3(9) . . . . ? C206 P2 C200 C205 -32.6(9) . . . . ? Se2 P2 C200 C205 -151.1(8) . . . . ? C1 P2 C200 C201 -101.3(7) . . . . ? C206 P2 C200 C201 144.8(7) . . . . ? Se2 P2 C200 C201 26.4(7) . . . . ? C205 C200 C201 C202 -2.7(15) . . . . ? P2 C200 C201 C202 179.7(9) . . . . ? C200 C201 C202 C203 2.5(18) . . . . ? C201 C202 C203 C204 -2.1(18) . . . . ? C202 C203 C204 C205 2.1(19) . . . . ? C201 C200 C205 C204 2.7(17) . . . . ? P2 C200 C205 C204 -179.7(10) . . . . ? C203 C204 C205 C200 -2(2) . . . . ? C1 P2 C206 C207 146.6(5) . . . . ? C200 P2 C206 C207 -93.8(5) . . . . ? Se2 P2 C206 C207 23.0(5) . . . . ? C1 P2 C206 C211 -38.3(5) . . . . ? C200 P2 C206 C211 81.3(5) . . . . ? Se2 P2 C206 C211 -161.9(4) . . . . ? C211 C206 C207 C208 0.6(9) . . . . ? P2 C206 C207 C208 175.7(5) . . . . ? C206 C207 C208 C209 -0.6(9) . . . . ? C207 C208 C209 C210 -0.4(10) . . . . ? C208 C209 C210 C211 1.5(9) . . . . ? C209 C210 C211 C206 -1.6(9) . . . . ? C207 C206 C211 C210 0.5(9) . . . . ? P2 C206 C211 C210 -174.7(4) . . . . ? C15 C10 C11 C12 0.8(14) . . . . ? C16 C10 C11 C12 -179.0(9) . . . . ? C10 C11 C12 C13 -0.9(14) . . . . ? C11 C12 C13 C14 1.5(16) . . . . ? C12 C13 C14 C15 -2.0(18) . . . . ? C11 C10 C15 C14 -1.3(15) . . . . ? C16 C10 C15 C14 178.5(10) . . . . ? C13 C14 C15 C10 1.9(17) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.898 _refine_diff_density_min -0.685 _refine_diff_density_rms 0.125 #===END data_compound_7 _database_code_depnum_ccdc_archive 'CCDC 754681' #TrackingRef 'StructureData.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H40 P4 Se6 Te, C7 H8' _chemical_formula_sum 'C57 H48 P4 Se6 Te' _chemical_formula_weight 1458.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.002(3) _cell_length_b 17.066(3) _cell_length_c 24.900(5) _cell_angle_alpha 79.57(3) _cell_angle_beta 87.46(3) _cell_angle_gamma 85.93(3) _cell_volume 5416.9(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 65323 _cell_measurement_theta_min 1.80 _cell_measurement_theta_max 68.04 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.788 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2824 _exptl_absorpt_coefficient_mu 10.351 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.1993 _exptl_absorpt_correction_T_max 0.3697 _exptl_absorpt_process_details 'SADABS (SHELXTL-NT v5.1, Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'Bruker AXS APEX2 CCD diffractometer' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 65323 _diffrn_reflns_av_R_equivalents 0.0711 _diffrn_reflns_av_sigmaI/netI 0.0913 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 68.04 _reflns_number_total 18963 _reflns_number_gt 13674 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997)' _computing_data_reduction 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND 3.1d (Brandenburg, 1999)' _computing_publication_material 'WinGX v1.70-01 (L. J. Farrugia)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+2.6190P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18963 _refine_ls_number_parameters 1235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0761 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1141 _refine_ls_wR_factor_gt 0.1012 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Te1 Te 0.43122(3) 0.70458(2) 0.407743(16) 0.02633(10) Uani 1 1 d . . . Te2 Te 0.02243(3) 0.28485(2) 0.110004(16) 0.03115(11) Uani 1 1 d . . . Se1 Se 0.36603(5) 0.70135(4) 0.51439(3) 0.03234(17) Uani 1 1 d . . . Se2 Se 0.17015(6) 0.68977(4) 0.39274(3) 0.03851(19) Uani 1 1 d . . . Se3 Se 0.36161(5) 0.85563(4) 0.38818(3) 0.02659(16) Uani 1 1 d . . . Se4 Se 0.51771(5) 0.73868(4) 0.30225(3) 0.03126(17) Uani 1 1 d . . . Se5 Se 0.57095(5) 0.53219(4) 0.40087(3) 0.03502(18) Uani 1 1 d . . . Se6 Se 0.60963(5) 0.73632(4) 0.44269(3) 0.02718(16) Uani 1 1 d . . . Se7 Se -0.05506(6) 0.21390(6) 0.21326(3) 0.0602(3) Uani 1 1 d . . . Se8 Se -0.15859(5) 0.26130(4) 0.07436(3) 0.02814(16) Uani 1 1 d . . . Se9A Se -0.1163(3) 0.4348(4) 0.1510(5) 0.0391(13) Uani 0.60(3) 1 d P . . Se9B Se -0.1165(4) 0.4536(6) 0.1249(9) 0.046(3) Uani 0.40(3) 1 d P . . Se10 Se 0.07919(5) 0.33344(4) 0.00364(3) 0.03622(18) Uani 1 1 d . . . Se11 Se 0.32249(6) 0.27822(4) 0.11542(3) 0.0483(2) Uani 1 1 d . . . Se12 Se 0.09136(5) 0.13950(4) 0.09888(3) 0.03225(17) Uani 1 1 d . . . P1 P 0.27711(11) 0.81921(9) 0.50055(6) 0.0236(3) Uani 1 1 d . . . P2 P 0.14195(12) 0.81091(9) 0.40298(6) 0.0260(4) Uani 1 1 d . . . P3 P 0.67688(12) 0.74823(9) 0.32814(6) 0.0255(4) Uani 1 1 d . . . P4 P 0.71046(11) 0.58751(9) 0.40953(6) 0.0256(4) Uani 1 1 d . . . P5 P -0.21726(12) 0.21969(10) 0.18990(7) 0.0337(4) Uani 1 1 d . . . P6 P -0.25705(12) 0.39300(10) 0.12760(7) 0.0340(4) Uani 1 1 d . . . P7 P 0.16075(12) 0.21908(9) -0.00947(6) 0.0284(4) Uani 1 1 d . . . P8 P 0.31855(12) 0.17239(9) 0.08264(7) 0.0295(4) Uani 1 1 d . . . C1 C 0.2405(4) 0.8518(3) 0.4332(2) 0.0229(13) Uani 1 1 d . . . C2 C 0.7014(4) 0.6943(3) 0.3928(2) 0.0256(14) Uani 1 1 d . . . C3 C -0.2461(4) 0.2884(3) 0.1308(2) 0.0274(14) Uani 1 1 d . . . C4 C 0.2059(5) 0.1593(3) 0.0494(2) 0.0300(15) Uani 1 1 d . . . C100 C 0.1713(4) 0.8077(3) 0.5511(2) 0.0265(14) Uani 1 1 d . . . C101 C 0.1438(4) 0.8675(4) 0.5816(2) 0.0311(15) Uani 1 1 d . . . H101 H 0.1798 0.9150 0.5756 0.037 Uiso 1 1 calc R . . C102 C 0.0648(5) 0.8578(4) 0.6202(2) 0.0388(17) Uani 1 1 d . . . H102 H 0.0476 0.8982 0.6413 0.047 Uiso 1 1 calc R . . C103 C 0.0099(5) 0.7897(4) 0.6285(3) 0.0406(18) Uani 1 1 d . . . H103 H -0.0454 0.7837 0.6549 0.049 Uiso 1 1 calc R . . C104 C 0.0357(5) 0.7305(4) 0.5983(3) 0.0382(17) Uani 1 1 d . . . H104 H -0.0020 0.6839 0.6037 0.046 Uiso 1 1 calc R . . C105 C 0.1172(4) 0.7393(4) 0.5599(2) 0.0310(15) Uani 1 1 d . . . H105 H 0.1358 0.6981 0.5397 0.037 Uiso 1 1 calc R . . C106 C 0.3506(4) 0.8942(4) 0.5208(2) 0.0277(14) Uani 1 1 d . . . C107 C 0.3312(4) 0.9752(4) 0.4995(3) 0.0307(15) Uani 1 1 d . . . H107 H 0.2883 0.9910 0.4690 0.037 Uiso 1 1 calc R . . C108 C 0.3740(5) 1.0319(4) 0.5225(3) 0.0389(17) Uani 1 1 d . . . H108 H 0.3606 1.0867 0.5072 0.047 Uiso 1 1 calc R . . C109 C 0.4356(5) 1.0116(4) 0.5669(3) 0.0442(18) Uani 1 1 d . . . H109 H 0.4629 1.0518 0.5830 0.053 Uiso 1 1 calc R . . C110 C 0.4570(5) 0.9316(4) 0.5878(3) 0.0445(19) Uani 1 1 d . . . H110 H 0.5004 0.9169 0.6181 0.053 Uiso 1 1 calc R . . C111 C 0.4162(5) 0.8725(4) 0.5650(3) 0.0396(17) Uani 1 1 d . . . H111 H 0.4325 0.8178 0.5793 0.048 Uiso 1 1 calc R . . C200 C 0.0236(4) 0.8239(4) 0.4426(2) 0.0285(15) Uani 1 1 d . . . C201 C -0.0011(5) 0.8968(4) 0.4593(2) 0.0367(17) Uani 1 1 d . . . H201 H 0.0419 0.9400 0.4481 0.044 Uiso 1 1 calc R . . C202 C -0.0878(5) 0.9065(4) 0.4920(3) 0.0452(19) Uani 1 1 d . . . H202 H -0.1045 0.9563 0.5032 0.054 Uiso 1 1 calc R . . C203 C -0.1503(5) 0.8442(5) 0.5084(3) 0.049(2) Uani 1 1 d . . . H203 H -0.2087 0.8503 0.5320 0.059 Uiso 1 1 calc R . . C204 C -0.1282(5) 0.7735(5) 0.4906(3) 0.046(2) Uani 1 1 d . . . H204 H -0.1729 0.7312 0.5007 0.055 Uiso 1 1 calc R . . C205 C -0.0411(5) 0.7627(4) 0.4579(3) 0.0376(17) Uani 1 1 d . . . H205 H -0.0261 0.7131 0.4460 0.045 Uiso 1 1 calc R . . C206 C 0.1216(4) 0.8791(4) 0.3381(2) 0.0276(15) Uani 1 1 d . . . C207 C 0.1001(5) 0.8481(4) 0.2926(3) 0.0410(18) Uani 1 1 d . . . H207 H 0.0983 0.7921 0.2946 0.049 Uiso 1 1 calc R . . C208 C 0.0811(6) 0.9004(5) 0.2436(3) 0.061(2) Uani 1 1 d . . . H208 H 0.0655 0.8797 0.2122 0.073 Uiso 1 1 calc R . . C209 C 0.0848(5) 0.9807(4) 0.2403(3) 0.0442(19) Uani 1 1 d . . . H209 H 0.0724 1.0156 0.2066 0.053 Uiso 1 1 calc R . . C210 C 0.1062(5) 1.0112(4) 0.2855(3) 0.0404(18) Uani 1 1 d . . . H210 H 0.1083 1.0672 0.2831 0.049 Uiso 1 1 calc R . . C211 C 0.1249(5) 0.9604(4) 0.3346(3) 0.0398(17) Uani 1 1 d . . . H211 H 0.1401 0.9816 0.3659 0.048 Uiso 1 1 calc R . . C300 C 0.7613(4) 0.7197(3) 0.2745(2) 0.0282(14) Uani 1 1 d . . . C301 C 0.8457(5) 0.7634(4) 0.2536(3) 0.0365(16) Uani 1 1 d . . . H301 H 0.8598 0.8098 0.2674 0.044 Uiso 1 1 calc R . . C302 C 0.9085(5) 0.7389(4) 0.2129(3) 0.0444(19) Uani 1 1 d . . . H302 H 0.9661 0.7684 0.1990 0.053 Uiso 1 1 calc R . . C303 C 0.8891(5) 0.6727(4) 0.1923(3) 0.0436(18) Uani 1 1 d . . . H303 H 0.9321 0.6574 0.1636 0.052 Uiso 1 1 calc R . . C304 C 0.8089(5) 0.6286(4) 0.2125(3) 0.0400(17) Uani 1 1 d . . . H304 H 0.7973 0.5817 0.1988 0.048 Uiso 1 1 calc R . . C305 C 0.7435(5) 0.6517(4) 0.2532(2) 0.0322(15) Uani 1 1 d . . . H305 H 0.6865 0.6212 0.2666 0.039 Uiso 1 1 calc R . . C306 C 0.6970(4) 0.8517(3) 0.3287(2) 0.0241(14) Uani 1 1 d . . . C307 C 0.7832(5) 0.8711(4) 0.3537(2) 0.0342(16) Uani 1 1 d . . . H307 H 0.8274 0.8299 0.3731 0.041 Uiso 1 1 calc R . . C308 C 0.8048(5) 0.9504(4) 0.3506(3) 0.0402(17) Uani 1 1 d . . . H308 H 0.8636 0.9633 0.3677 0.048 Uiso 1 1 calc R . . C309 C 0.7406(5) 1.0103(4) 0.3225(2) 0.0383(17) Uani 1 1 d . . . H309 H 0.7555 1.0646 0.3199 0.046 Uiso 1 1 calc R . . C310 C 0.6555(5) 0.9914(4) 0.2984(3) 0.0397(18) Uani 1 1 d . . . H310 H 0.6109 1.0329 0.2797 0.048 Uiso 1 1 calc R . . C311 C 0.6336(5) 0.9131(4) 0.3008(2) 0.0335(16) Uani 1 1 d . . . H311 H 0.5747 0.9011 0.2834 0.040 Uiso 1 1 calc R . . C400 C 0.8164(4) 0.5511(4) 0.3690(2) 0.0294(15) Uani 1 1 d . . . C401 C 0.9031(4) 0.5946(4) 0.3551(2) 0.0311(15) Uani 1 1 d . . . H401 H 0.9073 0.6436 0.3675 0.037 Uiso 1 1 calc R . . C402 C 0.9827(5) 0.5677(4) 0.3236(2) 0.0349(16) Uani 1 1 d . . . H402 H 1.0422 0.5973 0.3147 0.042 Uiso 1 1 calc R . . C403 C 0.9747(5) 0.4964(4) 0.3052(3) 0.0434(19) Uani 1 1 d . . . H403 H 1.0288 0.4776 0.2829 0.052 Uiso 1 1 calc R . . C404 C 0.8901(5) 0.4529(4) 0.3186(3) 0.0444(18) Uani 1 1 d . . . H404 H 0.8857 0.4042 0.3056 0.053 Uiso 1 1 calc R . . C405 C 0.8112(5) 0.4794(4) 0.3509(3) 0.0364(16) Uani 1 1 d . . . H405 H 0.7531 0.4486 0.3607 0.044 Uiso 1 1 calc R . . C406 C 0.7509(4) 0.5624(3) 0.4796(2) 0.0264(14) Uani 1 1 d . . . C407 C 0.8533(5) 0.5624(3) 0.4925(3) 0.0348(16) Uani 1 1 d . . . H407 H 0.9038 0.5767 0.4644 0.042 Uiso 1 1 calc R . . C408 C 0.8823(5) 0.5417(4) 0.5461(3) 0.0404(18) Uani 1 1 d . . . H408 H 0.9528 0.5424 0.5546 0.048 Uiso 1 1 calc R . . C409 C 0.8108(5) 0.5203(4) 0.5874(3) 0.0414(18) Uani 1 1 d . . . H409 H 0.8315 0.5063 0.6242 0.050 Uiso 1 1 calc R . . C410 C 0.7102(5) 0.5192(4) 0.5752(3) 0.0431(18) Uani 1 1 d . . . H410 H 0.6601 0.5050 0.6036 0.052 Uiso 1 1 calc R . . C411 C 0.6807(5) 0.5388(4) 0.5215(3) 0.0408(18) Uani 1 1 d . . . H411 H 0.6106 0.5358 0.5134 0.049 Uiso 1 1 calc R . . C500 C -0.2982(5) 0.2428(4) 0.2463(2) 0.0336(16) Uani 1 1 d . . . C501 C -0.2599(5) 0.2652(4) 0.2909(3) 0.0381(17) Uani 1 1 d . . . H501 H -0.1873 0.2635 0.2946 0.046 Uiso 1 1 calc R . . C502 C -0.3249(6) 0.2903(4) 0.3309(3) 0.050(2) Uani 1 1 d . . . H502 H -0.2968 0.3061 0.3616 0.059 Uiso 1 1 calc R . . C503 C -0.4293(6) 0.2924(4) 0.3263(3) 0.0454(19) Uani 1 1 d . . . H503 H -0.4744 0.3110 0.3530 0.054 Uiso 1 1 calc R . . C504 C -0.4681(6) 0.2673(5) 0.2825(3) 0.059(2) Uani 1 1 d . . . H504 H -0.5407 0.2665 0.2798 0.071 Uiso 1 1 calc R . . C505 C -0.4046(6) 0.2434(5) 0.2428(3) 0.064(3) Uani 1 1 d . . . H505 H -0.4332 0.2271 0.2124 0.077 Uiso 1 1 calc R . . C506 C -0.2473(5) 0.1230(4) 0.1763(3) 0.0422(19) Uani 1 1 d . . . C507 C -0.1818(6) 0.0562(5) 0.1900(3) 0.068(3) Uani 1 1 d . . . H507 H -0.1184 0.0599 0.2067 0.082 Uiso 1 1 calc R . . C508 C -0.2087(9) -0.0173(5) 0.1793(4) 0.098(5) Uani 1 1 d . . . H508 H -0.1639 -0.0639 0.1881 0.118 Uiso 1 1 calc R . . C509 C -0.3009(9) -0.0205(6) 0.1559(5) 0.116(5) Uani 1 1 d . . . H509 H -0.3204 -0.0705 0.1494 0.139 Uiso 1 1 calc R . . C510 C -0.3651(8) 0.0447(6) 0.1416(4) 0.086(3) Uani 1 1 d . . . H510 H -0.4279 0.0406 0.1245 0.104 Uiso 1 1 calc R . . C511 C -0.3395(6) 0.1167(4) 0.1518(3) 0.056(2) Uani 1 1 d . . . H511 H -0.3849 0.1628 0.1422 0.067 Uiso 1 1 calc R . . C600 C -0.3612(5) 0.4246(4) 0.1721(3) 0.0398(18) Uani 1 1 d . . . C601 C -0.3397(6) 0.4536(4) 0.2167(3) 0.053(2) Uani 1 1 d . . . H601 H -0.2698 0.4554 0.2258 0.064 Uiso 1 1 calc R . . C602 C -0.4184(9) 0.4813(6) 0.2501(4) 0.094(4) Uani 1 1 d . . . H602 H -0.4026 0.4986 0.2828 0.112 Uiso 1 1 calc R . . C603 C -0.5154(9) 0.4830(6) 0.2355(4) 0.106(5) Uani 1 1 d . . . H603 H -0.5687 0.5054 0.2565 0.127 Uiso 1 1 calc R . . C604 C -0.5398(7) 0.4537(9) 0.1916(4) 0.149(7) Uani 1 1 d . . . H604 H -0.6100 0.4532 0.1826 0.179 Uiso 1 1 calc R . . C605 C -0.4616(6) 0.4240(8) 0.1592(3) 0.124(5) Uani 1 1 d . . . H605 H -0.4785 0.4032 0.1280 0.148 Uiso 1 1 calc R . . C606 C -0.3011(5) 0.4291(4) 0.0599(3) 0.0390(17) Uani 1 1 d . . . C607 C -0.3783(6) 0.3931(5) 0.0394(3) 0.057(2) Uani 1 1 d . . . H607 H -0.4086 0.3486 0.0612 0.069 Uiso 1 1 calc R . . C608 C -0.4122(8) 0.4215(6) -0.0131(4) 0.104(4) Uani 1 1 d . . . H608 H -0.4664 0.3973 -0.0270 0.125 Uiso 1 1 calc R . . C609 C -0.3656(13) 0.4864(8) -0.0451(5) 0.143(8) Uani 1 1 d . . . H609 H -0.3866 0.5062 -0.0814 0.171 Uiso 1 1 calc R . . C610 C -0.2907(12) 0.5203(7) -0.0237(4) 0.136(7) Uani 1 1 d . . . H610 H -0.2610 0.5653 -0.0452 0.163 Uiso 1 1 calc R . . C611 C -0.2558(7) 0.4931(4) 0.0270(3) 0.079(3) Uani 1 1 d . . . H611 H -0.2008 0.5174 0.0401 0.094 Uiso 1 1 calc R . . C700 C 0.0729(4) 0.1631(4) -0.0396(2) 0.0294(15) Uani 1 1 d . . . C701 C -0.0158(5) 0.1983(4) -0.0642(3) 0.0400(18) Uani 1 1 d . . . H701 H -0.0351 0.2528 -0.0634 0.048 Uiso 1 1 calc R . . C702 C -0.0768(5) 0.1540(5) -0.0901(3) 0.051(2) Uani 1 1 d . . . H702 H -0.1370 0.1787 -0.1078 0.061 Uiso 1 1 calc R . . C703 C -0.0505(6) 0.0747(5) -0.0902(3) 0.050(2) Uani 1 1 d . . . H703 H -0.0934 0.0447 -0.1076 0.060 Uiso 1 1 calc R . . C704 C 0.0357(5) 0.0385(4) -0.0658(3) 0.0464(19) Uani 1 1 d . . . H704 H 0.0535 -0.0164 -0.0660 0.056 Uiso 1 1 calc R . . C705 C 0.0978(5) 0.0828(4) -0.0405(2) 0.0372(17) Uani 1 1 d . . . H705 H 0.1585 0.0577 -0.0235 0.045 Uiso 1 1 calc R . . C706 C 0.2605(5) 0.2486(4) -0.0606(2) 0.0300(15) Uani 1 1 d . . . C707 C 0.3162(5) 0.3139(4) -0.0583(3) 0.0371(17) Uani 1 1 d . . . H707 H 0.3037 0.3427 -0.0291 0.045 Uiso 1 1 calc R . . C708 C 0.3906(5) 0.3373(4) -0.0987(3) 0.046(2) Uani 1 1 d . . . H708 H 0.4284 0.3824 -0.0971 0.056 Uiso 1 1 calc R . . C709 C 0.4101(5) 0.2965(5) -0.1407(3) 0.046(2) Uani 1 1 d . . . H709 H 0.4611 0.3131 -0.1681 0.055 Uiso 1 1 calc R . . C710 C 0.3559(5) 0.2317(4) -0.1431(3) 0.0477(19) Uani 1 1 d . . . H710 H 0.3702 0.2023 -0.1718 0.057 Uiso 1 1 calc R . . C711 C 0.2802(5) 0.2089(4) -0.1039(3) 0.0440(19) Uani 1 1 d . . . H711 H 0.2409 0.1651 -0.1068 0.053 Uiso 1 1 calc R . . C800 C 0.3341(4) 0.0833(4) 0.1357(2) 0.0274(14) Uani 1 1 d . . . C801 C 0.3672(5) 0.0895(4) 0.1872(2) 0.0372(17) Uani 1 1 d . . . H801 H 0.3789 0.1402 0.1957 0.045 Uiso 1 1 calc R . . C802 C 0.3828(5) 0.0202(5) 0.2260(3) 0.049(2) Uani 1 1 d . . . H802 H 0.4067 0.0238 0.2609 0.059 Uiso 1 1 calc R . . C803 C 0.3643(5) -0.0528(4) 0.2147(3) 0.049(2) Uani 1 1 d . . . H803 H 0.3737 -0.0992 0.2419 0.058 Uiso 1 1 calc R . . C804 C 0.3323(5) -0.0591(4) 0.1640(3) 0.0463(19) Uani 1 1 d . . . H804 H 0.3201 -0.1100 0.1561 0.056 Uiso 1 1 calc R . . C805 C 0.3176(5) 0.0084(4) 0.1242(3) 0.0369(16) Uani 1 1 d . . . H805 H 0.2963 0.0035 0.0890 0.044 Uiso 1 1 calc R . . C806 C 0.4280(5) 0.1602(4) 0.0351(2) 0.0300(15) Uani 1 1 d . . . C807 C 0.4275(5) 0.1079(4) -0.0005(3) 0.0395(17) Uani 1 1 d . . . H807 H 0.3684 0.0788 -0.0023 0.047 Uiso 1 1 calc R . . C808 C 0.5140(5) 0.0976(4) -0.0340(3) 0.0469(19) Uani 1 1 d . . . H808 H 0.5127 0.0631 -0.0600 0.056 Uiso 1 1 calc R . . C809 C 0.6010(5) 0.1366(4) -0.0301(3) 0.048(2) Uani 1 1 d . . . H809 H 0.6608 0.1271 -0.0519 0.058 Uiso 1 1 calc R . . C810 C 0.6020(6) 0.1890(5) 0.0049(3) 0.060(2) Uani 1 1 d . . . H810 H 0.6619 0.2169 0.0072 0.072 Uiso 1 1 calc R . . C811 C 0.5135(5) 0.2016(5) 0.0377(3) 0.052(2) Uani 1 1 d . . . H811 H 0.5131 0.2390 0.0617 0.063 Uiso 1 1 calc R . . C10 C 0.8168(6) 0.3895(5) 0.8512(4) 0.064(2) Uani 1 1 d . . . C11 C 0.7476(6) 0.3421(5) 0.8813(4) 0.068(3) Uani 1 1 d . . . H11 H 0.7404 0.3409 0.9196 0.081 Uiso 1 1 calc R . . C12 C 0.6877(7) 0.2958(5) 0.8568(4) 0.074(3) Uani 1 1 d . . . H12 H 0.6399 0.2633 0.8788 0.089 Uiso 1 1 calc R . . C13 C 0.6949(7) 0.2950(5) 0.8010(4) 0.074(3) Uani 1 1 d . . . H13 H 0.6523 0.2638 0.7844 0.089 Uiso 1 1 calc R . . C14 C 0.7642(8) 0.3401(6) 0.7722(4) 0.089(3) Uani 1 1 d . . . H14 H 0.7724 0.3399 0.7341 0.106 Uiso 1 1 calc R . . C15 C 0.8257(7) 0.3879(6) 0.7960(4) 0.082(3) Uani 1 1 d . . . H15 H 0.8740 0.4197 0.7738 0.098 Uiso 1 1 calc R . . C16 C 0.8805(6) 0.4403(5) 0.8775(4) 0.096(3) Uani 1 1 d . . . H16A H 0.9261 0.4699 0.8499 0.144 Uiso 1 1 calc R . . H16B H 0.9222 0.4064 0.9056 0.144 Uiso 1 1 calc R . . H16C H 0.8352 0.4781 0.8943 0.144 Uiso 1 1 calc R . . C20 C 0.7813(6) 0.6970(6) 0.7209(4) 0.063(2) Uani 1 1 d . . . C21 C 0.7532(6) 0.6706(6) 0.6737(4) 0.068(3) Uani 1 1 d . . . H21 H 0.7634 0.6156 0.6713 0.082 Uiso 1 1 calc R . . C22 C 0.7119(7) 0.7227(7) 0.6317(4) 0.091(4) Uani 1 1 d . . . H22 H 0.6929 0.7038 0.6002 0.110 Uiso 1 1 calc R . . C23 C 0.6967(8) 0.8021(8) 0.6338(4) 0.097(4) Uani 1 1 d . . . H23 H 0.6678 0.8383 0.6039 0.116 Uiso 1 1 calc R . . C24 C 0.7236(7) 0.8287(6) 0.6792(5) 0.086(3) Uani 1 1 d . . . H24 H 0.7138 0.8840 0.6805 0.103 Uiso 1 1 calc R . . C25 C 0.7645(6) 0.7776(6) 0.7232(4) 0.067(3) Uani 1 1 d . . . H25 H 0.7812 0.7972 0.7549 0.080 Uiso 1 1 calc R . . C26 C 0.8280(6) 0.6389(5) 0.7674(4) 0.087(3) Uani 1 1 d . . . H26A H 0.8429 0.6673 0.7967 0.130 Uiso 1 1 calc R . . H26B H 0.8921 0.6135 0.7545 0.130 Uiso 1 1 calc R . . H26C H 0.7794 0.5980 0.7812 0.130 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 Te1 0.0222(2) 0.0293(2) 0.0278(2) -0.00740(18) 0.00060(17) 0.00177(17) Te2 0.0247(2) 0.0404(3) 0.0292(2) -0.0089(2) 0.00041(18) -0.00098(18) Se1 0.0344(4) 0.0324(4) 0.0266(4) -0.0007(3) 0.0032(3) 0.0090(3) Se2 0.0427(4) 0.0256(4) 0.0494(5) -0.0122(3) -0.0073(4) 0.0006(3) Se3 0.0253(4) 0.0279(3) 0.0255(4) -0.0031(3) 0.0027(3) -0.0010(3) Se4 0.0248(4) 0.0451(4) 0.0248(4) -0.0090(3) -0.0022(3) -0.0002(3) Se5 0.0279(4) 0.0377(4) 0.0413(4) -0.0103(3) -0.0008(3) -0.0067(3) Se6 0.0247(4) 0.0328(4) 0.0251(4) -0.0098(3) -0.0005(3) 0.0024(3) Se7 0.0256(4) 0.1150(8) 0.0302(4) 0.0117(5) -0.0017(3) 0.0004(5) Se8 0.0265(4) 0.0323(4) 0.0269(4) -0.0089(3) -0.0001(3) -0.0012(3) Se9A 0.0293(8) 0.0356(14) 0.057(3) -0.0179(19) -0.0102(11) -0.0031(8) Se9B 0.0289(13) 0.039(2) 0.076(7) -0.023(4) 0.003(2) -0.0094(12) Se10 0.0372(4) 0.0337(4) 0.0335(4) 0.0016(3) 0.0059(3) 0.0034(3) Se11 0.0674(6) 0.0345(4) 0.0462(5) -0.0155(4) -0.0074(4) 0.0001(4) Se12 0.0315(4) 0.0331(4) 0.0291(4) 0.0007(3) 0.0053(3) -0.0013(3) P1 0.0226(8) 0.0251(8) 0.0225(8) -0.0041(7) 0.0018(6) 0.0008(6) P2 0.0258(9) 0.0237(8) 0.0284(9) -0.0051(7) -0.0014(7) 0.0005(7) P3 0.0227(8) 0.0295(9) 0.0243(9) -0.0066(7) -0.0004(7) 0.0020(7) P4 0.0214(8) 0.0268(8) 0.0292(9) -0.0078(7) 0.0001(7) 0.0013(7) P5 0.0276(9) 0.0439(10) 0.0270(9) -0.0011(8) 0.0016(7) 0.0009(8) P6 0.0256(9) 0.0331(9) 0.0469(11) -0.0172(8) 0.0003(8) -0.0013(7) P7 0.0282(9) 0.0318(9) 0.0241(9) -0.0029(7) 0.0031(7) -0.0026(7) P8 0.0309(9) 0.0296(9) 0.0277(9) -0.0048(7) 0.0000(7) 0.0001(7) C1 0.017(3) 0.025(3) 0.027(3) -0.006(3) 0.005(2) -0.001(2) C2 0.018(3) 0.030(3) 0.028(3) -0.004(3) 0.006(3) -0.001(3) C3 0.026(3) 0.027(3) 0.030(4) -0.011(3) -0.003(3) 0.002(3) C4 0.037(4) 0.031(3) 0.022(3) -0.007(3) 0.005(3) -0.003(3) C100 0.022(3) 0.028(3) 0.028(3) 0.001(3) -0.004(3) 0.000(3) C101 0.029(4) 0.033(4) 0.029(4) -0.003(3) 0.006(3) 0.000(3) C102 0.032(4) 0.054(5) 0.032(4) -0.019(3) 0.004(3) 0.010(3) C103 0.025(4) 0.062(5) 0.032(4) -0.004(4) 0.009(3) -0.006(3) C104 0.033(4) 0.044(4) 0.036(4) -0.001(3) 0.006(3) -0.011(3) C105 0.035(4) 0.029(3) 0.028(4) -0.003(3) 0.000(3) -0.001(3) C106 0.021(3) 0.037(4) 0.026(3) -0.007(3) 0.000(3) -0.002(3) C107 0.024(3) 0.036(4) 0.035(4) -0.014(3) 0.001(3) -0.003(3) C108 0.036(4) 0.038(4) 0.044(4) -0.013(3) 0.006(3) -0.002(3) C109 0.039(4) 0.054(5) 0.045(5) -0.022(4) 0.006(4) -0.015(4) C110 0.034(4) 0.075(6) 0.029(4) -0.017(4) -0.008(3) -0.007(4) C111 0.037(4) 0.048(4) 0.032(4) -0.002(3) -0.003(3) -0.004(3) C200 0.021(3) 0.044(4) 0.021(3) -0.006(3) -0.004(3) 0.000(3) C201 0.028(4) 0.044(4) 0.036(4) -0.005(3) 0.005(3) -0.002(3) C202 0.043(5) 0.048(5) 0.044(5) -0.014(4) 0.005(4) 0.010(4) C203 0.029(4) 0.070(6) 0.041(4) 0.006(4) 0.007(3) 0.006(4) C204 0.029(4) 0.064(5) 0.041(4) 0.010(4) -0.003(3) -0.017(4) C205 0.029(4) 0.048(4) 0.035(4) -0.005(3) -0.001(3) -0.011(3) C206 0.018(3) 0.034(4) 0.027(4) 0.001(3) 0.001(3) 0.006(3) C207 0.053(5) 0.036(4) 0.034(4) -0.005(3) -0.006(3) -0.010(3) C208 0.086(6) 0.069(6) 0.030(4) -0.004(4) -0.017(4) -0.023(5) C209 0.046(4) 0.050(5) 0.031(4) 0.010(4) -0.006(3) -0.004(4) C210 0.033(4) 0.039(4) 0.043(4) 0.005(4) 0.002(3) 0.007(3) C211 0.047(4) 0.038(4) 0.034(4) -0.008(3) -0.003(3) 0.011(3) C300 0.028(4) 0.030(3) 0.027(4) -0.008(3) 0.003(3) 0.002(3) C301 0.037(4) 0.034(4) 0.038(4) -0.009(3) 0.007(3) -0.003(3) C302 0.037(4) 0.053(5) 0.044(4) -0.011(4) 0.012(3) -0.007(4) C303 0.033(4) 0.059(5) 0.038(4) -0.012(4) 0.015(3) 0.002(4) C304 0.045(4) 0.038(4) 0.039(4) -0.017(3) 0.003(3) 0.007(3) C305 0.029(4) 0.038(4) 0.030(4) -0.007(3) 0.005(3) -0.001(3) C306 0.030(3) 0.020(3) 0.022(3) -0.006(3) 0.005(3) -0.001(3) C307 0.040(4) 0.030(4) 0.034(4) -0.010(3) -0.007(3) 0.002(3) C308 0.048(4) 0.035(4) 0.038(4) -0.008(3) -0.006(3) -0.005(3) C309 0.055(5) 0.032(4) 0.029(4) -0.007(3) 0.003(3) -0.008(3) C310 0.047(4) 0.029(4) 0.038(4) 0.001(3) 0.002(3) 0.009(3) C311 0.035(4) 0.038(4) 0.026(4) -0.001(3) 0.000(3) -0.004(3) C400 0.024(3) 0.036(4) 0.026(3) -0.003(3) 0.004(3) 0.005(3) C401 0.029(4) 0.033(4) 0.031(4) -0.009(3) -0.003(3) 0.009(3) C402 0.022(4) 0.050(4) 0.031(4) -0.005(3) 0.003(3) 0.000(3) C403 0.037(4) 0.056(5) 0.034(4) -0.009(4) 0.004(3) 0.014(4) C404 0.045(5) 0.038(4) 0.052(5) -0.016(4) 0.008(4) 0.000(3) C405 0.036(4) 0.032(4) 0.045(4) -0.019(3) 0.004(3) 0.000(3) C406 0.025(3) 0.026(3) 0.029(4) -0.006(3) -0.010(3) 0.003(3) C407 0.037(4) 0.035(4) 0.034(4) -0.007(3) -0.005(3) -0.001(3) C408 0.031(4) 0.047(4) 0.046(4) -0.019(4) -0.012(3) 0.004(3) C409 0.054(5) 0.035(4) 0.034(4) -0.004(3) -0.012(4) 0.006(3) C410 0.050(5) 0.053(5) 0.024(4) -0.001(3) 0.000(3) -0.008(4) C411 0.030(4) 0.050(4) 0.039(4) -0.001(4) 0.000(3) -0.005(3) C500 0.029(4) 0.045(4) 0.025(4) -0.002(3) 0.004(3) -0.004(3) C501 0.040(4) 0.037(4) 0.037(4) -0.006(3) -0.008(3) 0.001(3) C502 0.071(6) 0.050(5) 0.031(4) -0.017(4) -0.013(4) 0.004(4) C503 0.062(5) 0.039(4) 0.034(4) -0.009(3) 0.014(4) -0.003(4) C504 0.042(5) 0.088(7) 0.054(5) -0.029(5) 0.018(4) -0.026(4) C505 0.044(5) 0.115(8) 0.046(5) -0.045(5) 0.014(4) -0.021(5) C506 0.050(5) 0.030(4) 0.041(4) 0.001(3) 0.023(4) 0.005(3) C507 0.066(6) 0.055(5) 0.066(6) 0.014(5) 0.035(5) 0.031(4) C508 0.119(9) 0.038(5) 0.117(9) 0.008(6) 0.084(8) 0.028(6) C509 0.142(11) 0.048(6) 0.153(12) -0.030(7) 0.117(10) -0.019(8) C510 0.101(8) 0.068(7) 0.103(8) -0.050(6) 0.050(6) -0.036(6) C511 0.054(5) 0.039(4) 0.080(6) -0.025(4) 0.026(5) -0.008(4) C600 0.032(4) 0.055(5) 0.031(4) -0.009(3) -0.009(3) 0.015(3) C601 0.072(6) 0.048(5) 0.046(5) -0.018(4) 0.012(4) -0.029(4) C602 0.165(11) 0.063(7) 0.062(7) -0.032(6) 0.048(8) -0.052(8) C603 0.147(11) 0.095(8) 0.054(7) 0.004(6) 0.039(8) 0.070(9) C604 0.047(6) 0.332(19) 0.047(6) -0.014(9) -0.003(5) 0.087(9) C605 0.038(5) 0.300(16) 0.044(6) -0.073(8) -0.008(4) 0.025(8) C606 0.051(5) 0.029(4) 0.036(4) -0.009(3) 0.010(3) 0.001(3) C607 0.072(6) 0.057(5) 0.041(5) -0.010(4) -0.022(4) 0.025(4) C608 0.143(10) 0.110(9) 0.062(7) -0.040(6) -0.055(7) 0.077(8) C609 0.26(2) 0.106(12) 0.039(7) -0.008(7) -0.024(9) 0.131(13) C610 0.27(2) 0.060(8) 0.053(8) 0.017(6) 0.076(10) 0.056(10) C611 0.120(8) 0.040(5) 0.064(6) 0.005(5) 0.052(6) 0.002(5) C700 0.024(3) 0.042(4) 0.023(3) -0.005(3) 0.007(3) -0.007(3) C701 0.031(4) 0.046(4) 0.041(4) -0.004(4) 0.001(3) 0.002(3) C702 0.040(5) 0.071(6) 0.042(5) -0.011(4) -0.009(4) -0.005(4) C703 0.051(5) 0.071(6) 0.031(4) -0.008(4) 0.003(4) -0.031(4) C704 0.058(5) 0.052(5) 0.032(4) -0.010(4) 0.001(4) -0.021(4) C705 0.038(4) 0.045(4) 0.029(4) -0.004(3) -0.002(3) -0.011(3) C706 0.031(4) 0.034(4) 0.024(3) -0.002(3) -0.002(3) -0.001(3) C707 0.037(4) 0.038(4) 0.039(4) -0.012(3) -0.003(3) -0.005(3) C708 0.040(4) 0.051(5) 0.045(5) 0.007(4) -0.001(4) -0.026(4) C709 0.026(4) 0.079(6) 0.030(4) 0.001(4) 0.002(3) -0.011(4) C710 0.049(5) 0.057(5) 0.039(4) -0.015(4) 0.015(4) -0.008(4) C711 0.052(5) 0.047(4) 0.032(4) -0.003(3) 0.004(3) -0.006(4) C800 0.020(3) 0.033(4) 0.027(4) -0.005(3) 0.002(3) 0.008(3) C801 0.032(4) 0.044(4) 0.033(4) -0.004(3) 0.004(3) 0.001(3) C802 0.041(4) 0.072(6) 0.027(4) 0.006(4) -0.004(3) 0.015(4) C803 0.054(5) 0.040(4) 0.040(5) 0.015(4) 0.008(4) 0.018(4) C804 0.052(5) 0.035(4) 0.049(5) -0.004(4) -0.001(4) 0.003(3) C805 0.037(4) 0.040(4) 0.032(4) -0.007(3) 0.003(3) 0.001(3) C806 0.031(4) 0.033(4) 0.023(3) 0.002(3) 0.000(3) -0.004(3) C807 0.022(4) 0.041(4) 0.058(5) -0.014(4) 0.004(3) -0.007(3) C808 0.044(5) 0.044(4) 0.054(5) -0.012(4) 0.008(4) -0.005(4) C809 0.035(4) 0.059(5) 0.046(5) 0.000(4) 0.017(4) -0.002(4) C810 0.042(5) 0.083(6) 0.062(6) -0.026(5) 0.011(4) -0.035(5) C811 0.046(5) 0.084(6) 0.032(4) -0.017(4) 0.011(4) -0.031(4) C10 0.045(5) 0.064(6) 0.084(7) -0.024(5) 0.003(5) 0.002(4) C11 0.058(6) 0.063(6) 0.077(7) -0.003(5) 0.006(5) 0.006(5) C12 0.065(6) 0.068(6) 0.080(7) 0.006(6) 0.001(5) 0.009(5) C13 0.066(6) 0.069(6) 0.087(8) -0.006(6) -0.014(6) -0.011(5) C14 0.116(9) 0.087(8) 0.059(7) -0.013(6) 0.021(6) 0.004(7) C15 0.089(8) 0.073(7) 0.085(8) -0.020(6) 0.036(6) -0.022(6) C16 0.061(6) 0.093(8) 0.149(10) -0.063(7) -0.007(6) -0.007(6) C20 0.044(5) 0.078(7) 0.070(6) -0.030(5) 0.023(4) -0.003(5) C21 0.065(6) 0.076(7) 0.072(7) -0.041(6) 0.030(5) -0.011(5) C22 0.074(7) 0.126(10) 0.067(7) -0.010(8) 0.029(6) 0.001(7) C23 0.074(7) 0.130(11) 0.070(8) 0.007(8) 0.045(6) 0.014(7) C24 0.063(7) 0.074(7) 0.114(9) -0.016(7) 0.057(7) -0.003(5) C25 0.053(6) 0.080(7) 0.078(7) -0.046(6) 0.026(5) -0.005(5) C26 0.068(7) 0.106(8) 0.097(8) -0.060(7) 0.010(6) 0.013(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Te1 Se3 2.6370(10) . ? Te1 Se6 2.6380(10) . ? Te1 Se1 2.7436(10) . ? Te1 Se4 2.7893(11) . ? Te2 Se8 2.6340(10) . ? Te2 Se12 2.6352(10) . ? Te2 Se10 2.7139(11) . ? Te2 Se7 2.8121(12) . ? Se1 P1 2.2259(17) . ? Se2 P2 2.1326(17) . ? Se3 C1 1.890(5) . ? Se4 P3 2.2202(17) . ? Se5 P4 2.1399(18) . ? Se6 C2 1.884(6) . ? Se7 P5 2.2031(18) . ? Se8 C3 1.872(6) . ? Se9A Se9B 0.671(11) . ? Se9A P6 2.150(3) . ? Se9B P6 2.156(4) . ? Se10 P7 2.2240(19) . ? Se11 P8 2.1170(19) . ? Se12 C4 1.900(6) . ? P1 C1 1.744(6) . ? P1 C106 1.804(6) . ? P1 C100 1.819(6) . ? P2 C1 1.760(6) . ? P2 C200 1.812(6) . ? P2 C206 1.830(6) . ? P3 C2 1.735(6) . ? P3 C300 1.803(6) . ? P3 C306 1.805(6) . ? P4 C2 1.791(6) . ? P4 C406 1.811(6) . ? P4 C400 1.812(6) . ? P5 C3 1.745(6) . ? P5 C500 1.801(6) . ? P5 C506 1.816(7) . ? P6 C3 1.768(6) . ? P6 C606 1.792(7) . ? P6 C600 1.826(7) . ? P7 C4 1.727(6) . ? P7 C706 1.809(6) . ? P7 C700 1.809(6) . ? P8 C4 1.762(6) . ? P8 C800 1.830(6) . ? P8 C806 1.834(6) . ? C100 C105 1.383(8) . ? C100 C101 1.397(8) . ? C101 C102 1.372(8) . ? C101 H101 0.9500 . ? C102 C103 1.387(9) . ? C102 H102 0.9500 . ? C103 C104 1.379(9) . ? C103 H103 0.9500 . ? C104 C105 1.392(8) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 C107 1.396(8) . ? C106 C111 1.403(8) . ? C107 C108 1.371(8) . ? C107 H107 0.9500 . ? C108 C109 1.373(8) . ? C108 H108 0.9500 . ? C109 C110 1.383(9) . ? C109 H109 0.9500 . ? C110 C111 1.390(9) . ? C110 H110 0.9500 . ? C111 H111 0.9500 . ? C200 C205 1.377(8) . ? C200 C201 1.394(8) . ? C201 C202 1.380(8) . ? C201 H201 0.9500 . ? C202 C203 1.376(9) . ? C202 H202 0.9500 . ? C203 C204 1.368(9) . ? C203 H203 0.9500 . ? C204 C205 1.386(9) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? C206 C211 1.379(8) . ? C206 C207 1.381(8) . ? C207 C208 1.395(8) . ? C207 H207 0.9500 . ? C208 C209 1.362(9) . ? C208 H208 0.9500 . ? C209 C210 1.370(9) . ? C209 H209 0.9500 . ? C210 C211 1.386(8) . ? C210 H210 0.9500 . ? C211 H211 0.9500 . ? C300 C305 1.398(8) . ? C300 C301 1.399(8) . ? C301 C302 1.379(8) . ? C301 H301 0.9500 . ? C302 C303 1.365(9) . ? C302 H302 0.9500 . ? C303 C304 1.354(8) . ? C303 H303 0.9500 . ? C304 C305 1.387(8) . ? C304 H304 0.9500 . ? C305 H305 0.9500 . ? C306 C311 1.387(7) . ? C306 C307 1.395(8) . ? C307 C308 1.388(8) . ? C307 H307 0.9500 . ? C308 C309 1.379(8) . ? C308 H308 0.9500 . ? C309 C310 1.366(9) . ? C309 H309 0.9500 . ? C310 C311 1.376(8) . ? C310 H310 0.9500 . ? C311 H311 0.9500 . ? C400 C405 1.386(8) . ? C400 C401 1.389(8) . ? C401 C402 1.373(8) . ? C401 H401 0.9500 . ? C402 C403 1.388(9) . ? C402 H402 0.9500 . ? C403 C404 1.367(9) . ? C403 H403 0.9500 . ? C404 C405 1.377(8) . ? C404 H404 0.9500 . ? C405 H405 0.9500 . ? C406 C411 1.380(8) . ? C406 C407 1.383(8) . ? C407 C408 1.380(8) . ? C407 H407 0.9500 . ? C408 C409 1.371(9) . ? C408 H408 0.9500 . ? C409 C410 1.357(8) . ? C409 H409 0.9500 . ? C410 C411 1.382(8) . ? C410 H410 0.9500 . ? C411 H411 0.9500 . ? C500 C501 1.362(8) . ? C500 C505 1.389(8) . ? C501 C502 1.387(9) . ? C501 H501 0.9500 . ? C502 C503 1.365(9) . ? C502 H502 0.9500 . ? C503 C504 1.370(9) . ? C503 H503 0.9500 . ? C504 C505 1.360(9) . ? C504 H504 0.9500 . ? C505 H505 0.9500 . ? C506 C507 1.376(8) . ? C506 C511 1.386(10) . ? C507 C508 1.399(12) . ? C507 H507 0.9500 . ? C508 C509 1.365(15) . ? C508 H508 0.9500 . ? C509 C510 1.346(13) . ? C509 H509 0.9500 . ? C510 C511 1.367(10) . ? C510 H510 0.9500 . ? C511 H511 0.9500 . ? C600 C601 1.344(9) . ? C600 C605 1.358(9) . ? C601 C602 1.401(11) . ? C601 H601 0.9500 . ? C602 C603 1.325(13) . ? C602 H602 0.9500 . ? C603 C604 1.339(15) . ? C603 H603 0.9500 . ? C604 C605 1.395(11) . ? C604 H604 0.9500 . ? C605 H605 0.9500 . ? C606 C607 1.375(9) . ? C606 C611 1.391(9) . ? C607 C608 1.388(10) . ? C607 H607 0.9500 . ? C608 C609 1.402(17) . ? C608 H608 0.9500 . ? C609 C610 1.342(19) . ? C609 H609 0.9500 . ? C610 C611 1.352(13) . ? C610 H610 0.9500 . ? C611 H611 0.9500 . ? C700 C701 1.378(8) . ? C700 C705 1.389(8) . ? C701 C702 1.386(9) . ? C701 H701 0.9500 . ? C702 C703 1.373(9) . ? C702 H702 0.9500 . ? C703 C704 1.354(9) . ? C703 H703 0.9500 . ? C704 C705 1.385(8) . ? C704 H704 0.9500 . ? C705 H705 0.9500 . ? C706 C711 1.378(8) . ? C706 C707 1.383(8) . ? C707 C708 1.390(8) . ? C707 H707 0.9500 . ? C708 C709 1.361(9) . ? C708 H708 0.9500 . ? C709 C710 1.365(9) . ? C709 H709 0.9500 . ? C710 C711 1.380(8) . ? C710 H710 0.9500 . ? C711 H711 0.9500 . ? C800 C805 1.393(8) . ? C800 C801 1.395(8) . ? C801 C802 1.394(8) . ? C801 H801 0.9500 . ? C802 C803 1.366(9) . ? C802 H802 0.9500 . ? C803 C804 1.372(9) . ? C803 H803 0.9500 . ? C804 C805 1.384(8) . ? C804 H804 0.9500 . ? C805 H805 0.9500 . ? C806 C807 1.367(8) . ? C806 C811 1.369(8) . ? C807 C808 1.392(8) . ? C807 H807 0.9500 . ? C808 C809 1.368(9) . ? C808 H808 0.9500 . ? C809 C810 1.358(9) . ? C809 H809 0.9500 . ? C810 C811 1.409(9) . ? C810 H810 0.9500 . ? C811 H811 0.9500 . ? C10 C11 1.360(10) . ? C10 C15 1.379(11) . ? C10 C16 1.492(11) . ? C11 C12 1.382(11) . ? C11 H11 0.9500 . ? C12 C13 1.389(11) . ? C12 H12 0.9500 . ? C13 C14 1.327(11) . ? C13 H13 0.9500 . ? C14 C15 1.402(12) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C20 C25 1.388(11) . ? C20 C21 1.404(11) . ? C20 C26 1.501(11) . ? C21 C22 1.347(11) . ? C21 H21 0.9500 . ? C22 C23 1.366(13) . ? C22 H22 0.9500 . ? C23 C24 1.360(13) . ? C23 H23 0.9500 . ? C24 C25 1.372(12) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 Se3 Te1 Se6 93.82(4) . . ? Se3 Te1 Se1 87.34(4) . . ? Se6 Te1 Se1 83.93(3) . . ? Se3 Te1 Se4 84.27(4) . . ? Se6 Te1 Se4 87.01(3) . . ? Se1 Te1 Se4 167.21(3) . . ? Se8 Te2 Se12 90.53(4) . . ? Se8 Te2 Se10 86.57(4) . . ? Se12 Te2 Se10 87.64(4) . . ? Se8 Te2 Se7 85.46(4) . . ? Se12 Te2 Se7 86.06(4) . . ? Se10 Te2 Se7 169.79(3) . . ? P1 Se1 Te1 96.44(5) . . ? C1 Se3 Te1 100.91(17) . . ? P3 Se4 Te1 95.64(5) . . ? C2 Se6 Te1 100.57(18) . . ? P5 Se7 Te2 95.95(6) . . ? C3 Se8 Te2 100.77(18) . . ? Se9B Se9A P6 81.5(5) . . ? Se9A Se9B P6 80.6(5) . . ? P7 Se10 Te2 97.05(5) . . ? C4 Se12 Te2 102.33(18) . . ? C1 P1 C106 108.8(3) . . ? C1 P1 C100 115.2(3) . . ? C106 P1 C100 103.7(3) . . ? C1 P1 Se1 114.0(2) . . ? C106 P1 Se1 110.3(2) . . ? C100 P1 Se1 104.43(19) . . ? C1 P2 C200 107.7(3) . . ? C1 P2 C206 104.4(3) . . ? C200 P2 C206 104.3(3) . . ? C1 P2 Se2 116.07(19) . . ? C200 P2 Se2 111.1(2) . . ? C206 P2 Se2 112.5(2) . . ? C2 P3 C300 114.5(3) . . ? C2 P3 C306 108.0(3) . . ? C300 P3 C306 106.1(3) . . ? C2 P3 Se4 113.2(2) . . ? C300 P3 Se4 105.7(2) . . ? C306 P3 Se4 109.1(2) . . ? C2 P4 C406 106.2(3) . . ? C2 P4 C400 107.9(3) . . ? C406 P4 C400 105.3(3) . . ? C2 P4 Se5 114.85(19) . . ? C406 P4 Se5 110.1(2) . . ? C400 P4 Se5 111.8(2) . . ? C3 P5 C500 109.9(3) . . ? C3 P5 C506 106.1(3) . . ? C500 P5 C506 108.8(3) . . ? C3 P5 Se7 114.3(2) . . ? C500 P5 Se7 108.4(2) . . ? C506 P5 Se7 109.2(2) . . ? C3 P6 C606 102.6(3) . . ? C3 P6 C600 112.6(3) . . ? C606 P6 C600 104.3(3) . . ? C3 P6 Se9A 110.9(2) . . ? C606 P6 Se9A 118.6(4) . . ? C600 P6 Se9A 107.7(3) . . ? C3 P6 Se9B 117.7(3) . . ? C606 P6 Se9B 100.7(7) . . ? C600 P6 Se9B 116.1(4) . . ? C4 P7 C706 114.0(3) . . ? C4 P7 C700 107.9(3) . . ? C706 P7 C700 107.1(3) . . ? C4 P7 Se10 114.3(2) . . ? C706 P7 Se10 104.5(2) . . ? C700 P7 Se10 108.7(2) . . ? C4 P8 C800 104.6(3) . . ? C4 P8 C806 107.2(3) . . ? C800 P8 C806 103.2(3) . . ? C4 P8 Se11 117.2(2) . . ? C800 P8 Se11 111.5(2) . . ? C806 P8 Se11 112.0(2) . . ? P1 C1 P2 123.7(3) . . ? P1 C1 Se3 107.7(3) . . ? P2 C1 Se3 110.4(3) . . ? P3 C2 P4 124.3(4) . . ? P3 C2 Se6 107.6(3) . . ? P4 C2 Se6 109.8(3) . . ? P5 C3 P6 123.9(4) . . ? P5 C3 Se8 107.5(3) . . ? P6 C3 Se8 110.7(3) . . ? P7 C4 P8 125.6(3) . . ? P7 C4 Se12 107.5(3) . . ? P8 C4 Se12 112.3(3) . . ? C105 C100 C101 119.1(6) . . ? C105 C100 P1 120.3(5) . . ? C101 C100 P1 120.5(5) . . ? C102 C101 C100 120.1(6) . . ? C102 C101 H101 119.9 . . ? C100 C101 H101 119.9 . . ? C101 C102 C103 120.7(7) . . ? C101 C102 H102 119.7 . . ? C103 C102 H102 119.7 . . ? C104 C103 C102 119.7(6) . . ? C104 C103 H103 120.2 . . ? C102 C103 H103 120.2 . . ? C103 C104 C105 119.9(6) . . ? C103 C104 H104 120.1 . . ? C105 C104 H104 120.1 . . ? C100 C105 C104 120.5(6) . . ? C100 C105 H105 119.7 . . ? C104 C105 H105 119.7 . . ? C107 C106 C111 118.7(6) . . ? C107 C106 P1 121.2(4) . . ? C111 C106 P1 119.2(5) . . ? C108 C107 C106 120.2(6) . . ? C108 C107 H107 119.9 . . ? C106 C107 H107 119.9 . . ? C107 C108 C109 121.8(6) . . ? C107 C108 H108 119.1 . . ? C109 C108 H108 119.1 . . ? C108 C109 C110 118.7(7) . . ? C108 C109 H109 120.7 . . ? C110 C109 H109 120.7 . . ? C109 C110 C111 121.0(6) . . ? C109 C110 H110 119.5 . . ? C111 C110 H110 119.5 . . ? C110 C111 C106 119.5(6) . . ? C110 C111 H111 120.2 . . ? C106 C111 H111 120.2 . . ? C205 C200 C201 119.1(6) . . ? C205 C200 P2 121.5(5) . . ? C201 C200 P2 119.3(5) . . ? C202 C201 C200 120.2(6) . . ? C202 C201 H201 119.9 . . ? C200 C201 H201 119.9 . . ? C203 C202 C201 120.2(7) . . ? C203 C202 H202 119.9 . . ? C201 C202 H202 119.9 . . ? C204 C203 C202 119.7(7) . . ? C204 C203 H203 120.1 . . ? C202 C203 H203 120.1 . . ? C203 C204 C205 120.7(7) . . ? C203 C204 H204 119.6 . . ? C205 C204 H204 119.6 . . ? C200 C205 C204 120.0(7) . . ? C200 C205 H205 120.0 . . ? C204 C205 H205 120.0 . . ? C211 C206 C207 120.1(6) . . ? C211 C206 P2 120.8(5) . . ? C207 C206 P2 119.0(5) . . ? C206 C207 C208 118.9(6) . . ? C206 C207 H207 120.5 . . ? C208 C207 H207 120.5 . . ? C209 C208 C207 120.8(7) . . ? C209 C208 H208 119.6 . . ? C207 C208 H208 119.6 . . ? C208 C209 C210 120.1(6) . . ? C208 C209 H209 120.0 . . ? C210 C209 H209 120.0 . . ? C209 C210 C211 120.1(7) . . ? C209 C210 H210 119.9 . . ? C211 C210 H210 119.9 . . ? C206 C211 C210 119.9(7) . . ? C206 C211 H211 120.0 . . ? C210 C211 H211 120.0 . . ? C305 C300 C301 118.3(6) . . ? C305 C300 P3 119.8(5) . . ? C301 C300 P3 121.9(5) . . ? C302 C301 C300 119.8(6) . . ? C302 C301 H301 120.1 . . ? C300 C301 H301 120.1 . . ? C303 C302 C301 120.9(7) . . ? C303 C302 H302 119.6 . . ? C301 C302 H302 119.6 . . ? C304 C303 C302 120.5(7) . . ? C304 C303 H303 119.8 . . ? C302 C303 H303 119.8 . . ? C303 C304 C305 120.3(7) . . ? C303 C304 H304 119.8 . . ? C305 C304 H304 119.8 . . ? C304 C305 C300 120.2(6) . . ? C304 C305 H305 119.9 . . ? C300 C305 H305 119.9 . . ? C311 C306 C307 118.5(6) . . ? C311 C306 P3 121.7(5) . . ? C307 C306 P3 119.5(4) . . ? C308 C307 C306 120.4(6) . . ? C308 C307 H307 119.8 . . ? C306 C307 H307 119.8 . . ? C309 C308 C307 119.8(6) . . ? C309 C308 H308 120.1 . . ? C307 C308 H308 120.1 . . ? C310 C309 C308 119.8(6) . . ? C310 C309 H309 120.1 . . ? C308 C309 H309 120.1 . . ? C309 C310 C311 121.0(6) . . ? C309 C310 H310 119.5 . . ? C311 C310 H310 119.5 . . ? C310 C311 C306 120.4(6) . . ? C310 C311 H311 119.8 . . ? C306 C311 H311 119.8 . . ? C405 C400 C401 119.0(6) . . ? C405 C400 P4 120.0(5) . . ? C401 C400 P4 121.0(5) . . ? C402 C401 C400 121.1(6) . . ? C402 C401 H401 119.5 . . ? C400 C401 H401 119.5 . . ? C401 C402 C403 118.8(6) . . ? C401 C402 H402 120.6 . . ? C403 C402 H402 120.6 . . ? C404 C403 C402 120.9(7) . . ? C404 C403 H403 119.5 . . ? C402 C403 H403 119.5 . . ? C403 C404 C405 120.1(7) . . ? C403 C404 H404 120.0 . . ? C405 C404 H404 120.0 . . ? C404 C405 C400 120.2(6) . . ? C404 C405 H405 119.9 . . ? C400 C405 H405 119.9 . . ? C411 C406 C407 117.8(6) . . ? C411 C406 P4 120.6(5) . . ? C407 C406 P4 121.5(5) . . ? C408 C407 C406 120.3(6) . . ? C408 C407 H407 119.9 . . ? C406 C407 H407 119.9 . . ? C409 C408 C407 120.8(6) . . ? C409 C408 H408 119.6 . . ? C407 C408 H408 119.6 . . ? C410 C409 C408 119.5(6) . . ? C410 C409 H409 120.2 . . ? C408 C409 H409 120.2 . . ? C409 C410 C411 120.0(7) . . ? C409 C410 H410 120.0 . . ? C411 C410 H410 120.0 . . ? C406 C411 C410 121.4(6) . . ? C406 C411 H411 119.3 . . ? C410 C411 H411 119.3 . . ? C501 C500 C505 118.2(6) . . ? C501 C500 P5 122.7(5) . . ? C505 C500 P5 119.0(5) . . ? C500 C501 C502 121.2(7) . . ? C500 C501 H501 119.4 . . ? C502 C501 H501 119.4 . . ? C503 C502 C501 120.0(7) . . ? C503 C502 H502 120.0 . . ? C501 C502 H502 120.0 . . ? C502 C503 C504 119.0(7) . . ? C502 C503 H503 120.5 . . ? C504 C503 H503 120.5 . . ? C505 C504 C503 121.2(7) . . ? C505 C504 H504 119.4 . . ? C503 C504 H504 119.4 . . ? C504 C505 C500 120.5(7) . . ? C504 C505 H505 119.8 . . ? C500 C505 H505 119.8 . . ? C507 C506 C511 119.5(8) . . ? C507 C506 P5 121.7(7) . . ? C511 C506 P5 118.8(5) . . ? C506 C507 C508 119.7(9) . . ? C506 C507 H507 120.1 . . ? C508 C507 H507 120.1 . . ? C509 C508 C507 118.5(9) . . ? C509 C508 H508 120.8 . . ? C507 C508 H508 120.8 . . ? C510 C509 C508 122.4(11) . . ? C510 C509 H509 118.8 . . ? C508 C509 H509 118.8 . . ? C509 C510 C511 119.6(11) . . ? C509 C510 H510 120.2 . . ? C511 C510 H510 120.2 . . ? C510 C511 C506 120.3(8) . . ? C510 C511 H511 119.8 . . ? C506 C511 H511 119.8 . . ? C601 C600 C605 118.6(7) . . ? C601 C600 P6 120.3(6) . . ? C605 C600 P6 121.0(6) . . ? C600 C601 C602 121.2(8) . . ? C600 C601 H601 119.4 . . ? C602 C601 H601 119.4 . . ? C603 C602 C601 119.0(10) . . ? C603 C602 H602 120.5 . . ? C601 C602 H602 120.5 . . ? C602 C603 C604 121.3(10) . . ? C602 C603 H603 119.3 . . ? C604 C603 H603 119.3 . . ? C603 C604 C605 119.6(10) . . ? C603 C604 H604 120.2 . . ? C605 C604 H604 120.2 . . ? C600 C605 C604 120.2(9) . . ? C600 C605 H605 119.9 . . ? C604 C605 H605 119.9 . . ? C607 C606 C611 119.3(7) . . ? C607 C606 P6 120.7(5) . . ? C611 C606 P6 120.0(7) . . ? C606 C607 C608 120.3(9) . . ? C606 C607 H607 119.8 . . ? C608 C607 H607 119.8 . . ? C607 C608 C609 119.1(11) . . ? C607 C608 H608 120.4 . . ? C609 C608 H608 120.4 . . ? C610 C609 C608 118.9(11) . . ? C610 C609 H609 120.5 . . ? C608 C609 H609 120.5 . . ? C609 C610 C611 122.9(13) . . ? C609 C610 H610 118.5 . . ? C611 C610 H610 118.5 . . ? C610 C611 C606 119.3(11) . . ? C610 C611 H611 120.3 . . ? C606 C611 H611 120.3 . . ? C701 C700 C705 118.6(6) . . ? C701 C700 P7 122.1(5) . . ? C705 C700 P7 119.3(5) . . ? C700 C701 C702 119.8(7) . . ? C700 C701 H701 120.1 . . ? C702 C701 H701 120.1 . . ? C703 C702 C701 120.3(7) . . ? C703 C702 H702 119.8 . . ? C701 C702 H702 119.8 . . ? C704 C703 C702 120.8(7) . . ? C704 C703 H703 119.6 . . ? C702 C703 H703 119.6 . . ? C703 C704 C705 119.1(7) . . ? C703 C704 H704 120.5 . . ? C705 C704 H704 120.5 . . ? C704 C705 C700 121.3(6) . . ? C704 C705 H705 119.3 . . ? C700 C705 H705 119.3 . . ? C711 C706 C707 118.3(6) . . ? C711 C706 P7 121.2(5) . . ? C707 C706 P7 120.4(5) . . ? C706 C707 C708 119.8(7) . . ? C706 C707 H707 120.1 . . ? C708 C707 H707 120.1 . . ? C709 C708 C707 120.9(7) . . ? C709 C708 H708 119.5 . . ? C707 C708 H708 119.5 . . ? C708 C709 C710 119.7(7) . . ? C708 C709 H709 120.2 . . ? C710 C709 H709 120.2 . . ? C709 C710 C711 120.0(7) . . ? C709 C710 H710 120.0 . . ? C711 C710 H710 120.0 . . ? C706 C711 C710 121.3(7) . . ? C706 C711 H711 119.4 . . ? C710 C711 H711 119.4 . . ? C805 C800 C801 119.5(6) . . ? C805 C800 P8 120.3(5) . . ? C801 C800 P8 120.2(5) . . ? C802 C801 C800 118.9(7) . . ? C802 C801 H801 120.5 . . ? C800 C801 H801 120.5 . . ? C803 C802 C801 121.1(7) . . ? C803 C802 H802 119.4 . . ? C801 C802 H802 119.4 . . ? C802 C803 C804 120.0(6) . . ? C802 C803 H803 120.0 . . ? C804 C803 H803 120.0 . . ? C803 C804 C805 120.4(7) . . ? C803 C804 H804 119.8 . . ? C805 C804 H804 119.8 . . ? C804 C805 C800 120.1(6) . . ? C804 C805 H805 120.0 . . ? C800 C805 H805 120.0 . . ? C807 C806 C811 119.9(6) . . ? C807 C806 P8 121.3(5) . . ? C811 C806 P8 118.7(5) . . ? C806 C807 C808 119.6(6) . . ? C806 C807 H807 120.2 . . ? C808 C807 H807 120.2 . . ? C809 C808 C807 120.6(7) . . ? C809 C808 H808 119.7 . . ? C807 C808 H808 119.7 . . ? C810 C809 C808 120.2(7) . . ? C810 C809 H809 119.9 . . ? C808 C809 H809 119.9 . . ? C809 C810 C811 119.4(7) . . ? C809 C810 H810 120.3 . . ? C811 C810 H810 120.3 . . ? C806 C811 C810 120.2(7) . . ? C806 C811 H811 119.9 . . ? C810 C811 H811 119.9 . . ? C11 C10 C15 117.4(9) . . ? C11 C10 C16 120.6(9) . . ? C15 C10 C16 122.0(9) . . ? C10 C11 C12 120.6(9) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C13 122.3(9) . . ? C11 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C14 C13 C12 116.6(10) . . ? C14 C13 H13 121.7 . . ? C12 C13 H13 121.7 . . ? C13 C14 C15 122.3(10) . . ? C13 C14 H14 118.9 . . ? C15 C14 H14 118.9 . . ? C10 C15 C14 120.7(9) . . ? C10 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C10 C16 H16A 109.5 . . ? C10 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C10 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C25 C20 C21 118.3(9) . . ? C25 C20 C26 121.4(9) . . ? C21 C20 C26 120.3(9) . . ? C22 C21 C20 120.4(10) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 121.2(12) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 119.2(11) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C23 C24 C25 121.6(11) . . ? C23 C24 H24 119.2 . . ? C25 C24 H24 119.2 . . ? C24 C25 C20 119.3(9) . . ? C24 C25 H25 120.3 . . ? C20 C25 H25 120.3 . . ? C20 C26 H26A 109.5 . . ? C20 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C20 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se3 Te1 Se1 P1 10.56(5) . . . . ? Se6 Te1 Se1 P1 104.70(5) . . . . ? Se4 Te1 Se1 P1 59.56(12) . . . . ? Se6 Te1 Se3 C1 -121.69(18) . . . . ? Se1 Te1 Se3 C1 -37.96(18) . . . . ? Se4 Te1 Se3 C1 151.71(18) . . . . ? Se3 Te1 Se4 P3 102.35(5) . . . . ? Se6 Te1 Se4 P3 8.20(5) . . . . ? Se1 Te1 Se4 P3 53.09(12) . . . . ? Se3 Te1 Se6 C2 -120.74(17) . . . . ? Se1 Te1 Se6 C2 152.35(17) . . . . ? Se4 Te1 Se6 C2 -36.69(17) . . . . ? Se8 Te2 Se7 P5 -13.00(6) . . . . ? Se12 Te2 Se7 P5 -103.85(6) . . . . ? Se10 Te2 Se7 P5 -51.82(17) . . . . ? Se12 Te2 Se8 C3 126.82(18) . . . . ? Se10 Te2 Se8 C3 -145.58(18) . . . . ? Se7 Te2 Se8 C3 40.81(18) . . . . ? Se8 Te2 Se10 P7 -98.31(6) . . . . ? Se12 Te2 Se10 P7 -7.64(5) . . . . ? Se7 Te2 Se10 P7 -59.55(16) . . . . ? Se8 Te2 Se12 C4 121.16(19) . . . . ? Se10 Te2 Se12 C4 34.62(19) . . . . ? Se7 Te2 Se12 C4 -153.43(19) . . . . ? Te1 Se1 P1 C1 21.6(2) . . . . ? Te1 Se1 P1 C106 -101.1(2) . . . . ? Te1 Se1 P1 C100 148.1(2) . . . . ? Te1 Se4 P3 C2 25.3(2) . . . . ? Te1 Se4 P3 C300 151.3(2) . . . . ? Te1 Se4 P3 C306 -94.9(2) . . . . ? Te2 Se7 P5 C3 -19.3(2) . . . . ? Te2 Se7 P5 C500 -142.3(2) . . . . ? Te2 Se7 P5 C506 99.3(2) . . . . ? Se9B Se9A P6 C3 115.6(6) . . . . ? Se9B Se9A P6 C606 -2.8(6) . . . . ? Se9B Se9A P6 C600 -120.8(6) . . . . ? Se9A Se9B P6 C3 -72.0(6) . . . . ? Se9A Se9B P6 C606 177.5(5) . . . . ? Se9A Se9B P6 C600 65.6(7) . . . . ? Te2 Se10 P7 C4 -24.4(2) . . . . ? Te2 Se10 P7 C706 -149.7(2) . . . . ? Te2 Se10 P7 C700 96.2(2) . . . . ? C106 P1 C1 P2 -163.0(3) . . . . ? C100 P1 C1 P2 -47.2(5) . . . . ? Se1 P1 C1 P2 73.5(4) . . . . ? C106 P1 C1 Se3 66.3(3) . . . . ? C100 P1 C1 Se3 -178.0(3) . . . . ? Se1 P1 C1 Se3 -57.2(3) . . . . ? C200 P2 C1 P1 59.4(4) . . . . ? C206 P2 C1 P1 169.8(4) . . . . ? Se2 P2 C1 P1 -65.8(4) . . . . ? C200 P2 C1 Se3 -171.0(3) . . . . ? C206 P2 C1 Se3 -60.5(3) . . . . ? Se2 P2 C1 Se3 63.8(3) . . . . ? Te1 Se3 C1 P1 61.3(3) . . . . ? Te1 Se3 C1 P2 -76.5(3) . . . . ? C300 P3 C2 P4 -52.4(5) . . . . ? C306 P3 C2 P4 -170.3(3) . . . . ? Se4 P3 C2 P4 68.8(4) . . . . ? C300 P3 C2 Se6 177.5(3) . . . . ? C306 P3 C2 Se6 59.5(3) . . . . ? Se4 P3 C2 Se6 -61.4(3) . . . . ? C406 P4 C2 P3 173.8(3) . . . . ? C400 P4 C2 P3 61.2(4) . . . . ? Se5 P4 C2 P3 -64.2(4) . . . . ? C406 P4 C2 Se6 -56.9(3) . . . . ? C400 P4 C2 Se6 -169.5(3) . . . . ? Se5 P4 C2 Se6 65.1(3) . . . . ? Te1 Se6 C2 P3 63.0(3) . . . . ? Te1 Se6 C2 P4 -74.9(3) . . . . ? C500 P5 C3 P6 48.3(5) . . . . ? C506 P5 C3 P6 165.8(4) . . . . ? Se7 P5 C3 P6 -73.8(4) . . . . ? C500 P5 C3 Se8 179.5(3) . . . . ? C506 P5 C3 Se8 -63.0(4) . . . . ? Se7 P5 C3 Se8 57.3(3) . . . . ? C606 P6 C3 P5 -173.8(4) . . . . ? C600 P6 C3 P5 -62.2(5) . . . . ? Se9A P6 C3 P5 58.5(5) . . . . ? Se9B P6 C3 P5 76.8(8) . . . . ? C606 P6 C3 Se8 56.3(4) . . . . ? C600 P6 C3 Se8 167.9(3) . . . . ? Se9A P6 C3 Se8 -71.3(4) . . . . ? Se9B P6 C3 Se8 -53.1(7) . . . . ? Te2 Se8 C3 P5 -64.2(3) . . . . ? Te2 Se8 C3 P6 74.0(3) . . . . ? C706 P7 C4 P8 41.5(5) . . . . ? C700 P7 C4 P8 160.3(4) . . . . ? Se10 P7 C4 P8 -78.7(4) . . . . ? C706 P7 C4 Se12 177.1(3) . . . . ? C700 P7 C4 Se12 -64.1(4) . . . . ? Se10 P7 C4 Se12 56.9(3) . . . . ? C800 P8 C4 P7 -172.1(4) . . . . ? C806 P8 C4 P7 -63.0(5) . . . . ? Se11 P8 C4 P7 63.8(4) . . . . ? C800 P8 C4 Se12 54.0(4) . . . . ? C806 P8 C4 Se12 163.1(3) . . . . ? Se11 P8 C4 Se12 -70.1(3) . . . . ? Te2 Se12 C4 P7 -58.4(3) . . . . ? Te2 Se12 C4 P8 83.7(3) . . . . ? C1 P1 C100 C105 81.8(5) . . . . ? C106 P1 C100 C105 -159.6(5) . . . . ? Se1 P1 C100 C105 -44.0(5) . . . . ? C1 P1 C100 C101 -98.6(5) . . . . ? C106 P1 C100 C101 20.1(5) . . . . ? Se1 P1 C100 C101 135.6(4) . . . . ? C105 C100 C101 C102 0.6(9) . . . . ? P1 C100 C101 C102 -179.1(4) . . . . ? C100 C101 C102 C103 -1.4(9) . . . . ? C101 C102 C103 C104 0.9(10) . . . . ? C102 C103 C104 C105 0.5(10) . . . . ? C101 C100 C105 C104 0.7(9) . . . . ? P1 C100 C105 C104 -179.6(4) . . . . ? C103 C104 C105 C100 -1.3(9) . . . . ? C1 P1 C106 C107 31.4(6) . . . . ? C100 P1 C106 C107 -91.6(5) . . . . ? Se1 P1 C106 C107 157.1(5) . . . . ? C1 P1 C106 C111 -159.2(5) . . . . ? C100 P1 C106 C111 77.8(5) . . . . ? Se1 P1 C106 C111 -33.5(5) . . . . ? C111 C106 C107 C108 -1.5(9) . . . . ? P1 C106 C107 C108 168.0(5) . . . . ? C106 C107 C108 C109 -0.7(10) . . . . ? C107 C108 C109 C110 1.9(10) . . . . ? C108 C109 C110 C111 -1.0(10) . . . . ? C109 C110 C111 C106 -1.2(10) . . . . ? C107 C106 C111 C110 2.4(9) . . . . ? P1 C106 C111 C110 -167.3(5) . . . . ? C1 P2 C200 C205 -134.2(5) . . . . ? C206 P2 C200 C205 115.4(5) . . . . ? Se2 P2 C200 C205 -6.0(5) . . . . ? C1 P2 C200 C201 44.0(5) . . . . ? C206 P2 C200 C201 -66.5(5) . . . . ? Se2 P2 C200 C201 172.1(4) . . . . ? C205 C200 C201 C202 1.8(9) . . . . ? P2 C200 C201 C202 -176.4(5) . . . . ? C200 C201 C202 C203 0.1(10) . . . . ? C201 C202 C203 C204 -2.3(10) . . . . ? C202 C203 C204 C205 2.5(10) . . . . ? C201 C200 C205 C204 -1.6(9) . . . . ? P2 C200 C205 C204 176.6(5) . . . . ? C203 C204 C205 C200 -0.6(10) . . . . ? C1 P2 C206 C211 -38.9(6) . . . . ? C200 P2 C206 C211 74.0(6) . . . . ? Se2 P2 C206 C211 -165.5(4) . . . . ? C1 P2 C206 C207 142.7(5) . . . . ? C200 P2 C206 C207 -104.4(5) . . . . ? Se2 P2 C206 C207 16.0(6) . . . . ? C211 C206 C207 C208 -0.6(10) . . . . ? P2 C206 C207 C208 177.8(5) . . . . ? C206 C207 C208 C209 0.7(11) . . . . ? C207 C208 C209 C210 -0.6(12) . . . . ? C208 C209 C210 C211 0.4(11) . . . . ? C207 C206 C211 C210 0.3(10) . . . . ? P2 C206 C211 C210 -178.1(5) . . . . ? C209 C210 C211 C206 -0.2(10) . . . . ? C2 P3 C300 C305 79.4(5) . . . . ? C306 P3 C300 C305 -161.7(5) . . . . ? Se4 P3 C300 C305 -45.8(5) . . . . ? C2 P3 C300 C301 -99.9(5) . . . . ? C306 P3 C300 C301 19.1(6) . . . . ? Se4 P3 C300 C301 134.9(5) . . . . ? C305 C300 C301 C302 0.2(9) . . . . ? P3 C300 C301 C302 179.5(5) . . . . ? C300 C301 C302 C303 0.5(10) . . . . ? C301 C302 C303 C304 -1.6(11) . . . . ? C302 C303 C304 C305 2.1(10) . . . . ? C303 C304 C305 C300 -1.4(10) . . . . ? C301 C300 C305 C304 0.2(9) . . . . ? P3 C300 C305 C304 -179.0(5) . . . . ? C2 P3 C306 C311 -141.5(5) . . . . ? C300 P3 C306 C311 95.3(5) . . . . ? Se4 P3 C306 C311 -18.1(5) . . . . ? C2 P3 C306 C307 44.0(6) . . . . ? C300 P3 C306 C307 -79.1(5) . . . . ? Se4 P3 C306 C307 167.4(4) . . . . ? C311 C306 C307 C308 -0.2(9) . . . . ? P3 C306 C307 C308 174.5(5) . . . . ? C306 C307 C308 C309 0.1(10) . . . . ? C307 C308 C309 C310 0.6(10) . . . . ? C308 C309 C310 C311 -1.2(10) . . . . ? C309 C310 C311 C306 1.0(10) . . . . ? C307 C306 C311 C310 -0.3(9) . . . . ? P3 C306 C311 C310 -174.9(5) . . . . ? C2 P4 C400 C405 -146.4(5) . . . . ? C406 P4 C400 C405 100.4(5) . . . . ? Se5 P4 C400 C405 -19.2(5) . . . . ? C2 P4 C400 C401 32.8(6) . . . . ? C406 P4 C400 C401 -80.4(5) . . . . ? Se5 P4 C400 C401 160.0(4) . . . . ? C405 C400 C401 C402 0.3(9) . . . . ? P4 C400 C401 C402 -178.9(4) . . . . ? C400 C401 C402 C403 0.9(9) . . . . ? C401 C402 C403 C404 -1.0(10) . . . . ? C402 C403 C404 C405 0.0(10) . . . . ? C403 C404 C405 C400 1.2(10) . . . . ? C401 C400 C405 C404 -1.3(9) . . . . ? P4 C400 C405 C404 177.9(5) . . . . ? C2 P4 C406 C411 102.5(5) . . . . ? C400 P4 C406 C411 -143.2(5) . . . . ? Se5 P4 C406 C411 -22.5(6) . . . . ? C2 P4 C406 C407 -80.8(5) . . . . ? C400 P4 C406 C407 33.5(6) . . . . ? Se5 P4 C406 C407 154.2(4) . . . . ? C411 C406 C407 C408 -2.1(9) . . . . ? P4 C406 C407 C408 -178.9(5) . . . . ? C406 C407 C408 C409 0.5(10) . . . . ? C407 C408 C409 C410 0.1(10) . . . . ? C408 C409 C410 C411 0.8(10) . . . . ? C407 C406 C411 C410 3.0(10) . . . . ? P4 C406 C411 C410 179.8(5) . . . . ? C409 C410 C411 C406 -2.4(11) . . . . ? C3 P5 C500 C501 -115.9(6) . . . . ? C506 P5 C500 C501 128.3(6) . . . . ? Se7 P5 C500 C501 9.7(6) . . . . ? C3 P5 C500 C505 59.4(7) . . . . ? C506 P5 C500 C505 -56.4(7) . . . . ? Se7 P5 C500 C505 -175.0(5) . . . . ? C505 C500 C501 C502 -1.9(10) . . . . ? P5 C500 C501 C502 173.4(5) . . . . ? C500 C501 C502 C503 0.5(10) . . . . ? C501 C502 C503 C504 1.8(11) . . . . ? C502 C503 C504 C505 -2.6(12) . . . . ? C503 C504 C505 C500 1.1(13) . . . . ? C501 C500 C505 C504 1.2(12) . . . . ? P5 C500 C505 C504 -174.3(6) . . . . ? C3 P5 C506 C507 135.3(6) . . . . ? C500 P5 C506 C507 -106.5(6) . . . . ? Se7 P5 C506 C507 11.7(6) . . . . ? C3 P5 C506 C511 -45.3(6) . . . . ? C500 P5 C506 C511 72.9(6) . . . . ? Se7 P5 C506 C511 -168.9(5) . . . . ? C511 C506 C507 C508 -0.1(11) . . . . ? P5 C506 C507 C508 179.3(6) . . . . ? C506 C507 C508 C509 -0.8(14) . . . . ? C507 C508 C509 C510 1.7(17) . . . . ? C508 C509 C510 C511 -1.6(16) . . . . ? C509 C510 C511 C506 0.7(13) . . . . ? C507 C506 C511 C510 0.2(11) . . . . ? P5 C506 C511 C510 -179.2(6) . . . . ? C3 P6 C600 C601 110.8(6) . . . . ? C606 P6 C600 C601 -138.7(6) . . . . ? Se9A P6 C600 C601 -11.8(7) . . . . ? Se9B P6 C600 C601 -28.9(9) . . . . ? C3 P6 C600 C605 -73.3(8) . . . . ? C606 P6 C600 C605 37.2(8) . . . . ? Se9A P6 C600 C605 164.1(8) . . . . ? Se9B P6 C600 C605 147.0(10) . . . . ? C605 C600 C601 C602 1.3(13) . . . . ? P6 C600 C601 C602 177.3(6) . . . . ? C600 C601 C602 C603 -3.9(14) . . . . ? C601 C602 C603 C604 4.7(18) . . . . ? C602 C603 C604 C605 -3(2) . . . . ? C601 C600 C605 C604 0.6(16) . . . . ? P6 C600 C605 C604 -175.4(9) . . . . ? C603 C604 C605 C600 0(2) . . . . ? C3 P6 C606 C607 44.5(7) . . . . ? C600 P6 C606 C607 -73.0(7) . . . . ? Se9A P6 C606 C607 167.2(5) . . . . ? Se9B P6 C606 C607 166.3(6) . . . . ? C3 P6 C606 C611 -134.2(6) . . . . ? C600 P6 C606 C611 108.2(6) . . . . ? Se9A P6 C606 C611 -11.5(7) . . . . ? Se9B P6 C606 C611 -12.4(6) . . . . ? C611 C606 C607 C608 -1.4(11) . . . . ? P6 C606 C607 C608 179.8(6) . . . . ? C606 C607 C608 C609 1.1(13) . . . . ? C607 C608 C609 C610 -1.3(18) . . . . ? C608 C609 C610 C611 2(2) . . . . ? C609 C610 C611 C606 -2.4(18) . . . . ? C607 C606 C611 C610 2.1(12) . . . . ? P6 C606 C611 C610 -179.2(7) . . . . ? C4 P7 C700 C701 141.9(5) . . . . ? C706 P7 C700 C701 -95.0(5) . . . . ? Se10 P7 C700 C701 17.4(6) . . . . ? C4 P7 C700 C705 -41.3(6) . . . . ? C706 P7 C700 C705 81.8(5) . . . . ? Se10 P7 C700 C705 -165.8(4) . . . . ? C705 C700 C701 C702 -1.3(9) . . . . ? P7 C700 C701 C702 175.5(5) . . . . ? C700 C701 C702 C703 1.6(10) . . . . ? C701 C702 C703 C704 -0.9(11) . . . . ? C702 C703 C704 C705 -0.1(11) . . . . ? C703 C704 C705 C700 0.3(10) . . . . ? C701 C700 C705 C704 0.4(9) . . . . ? P7 C700 C705 C704 -176.5(5) . . . . ? C4 P7 C706 C711 98.5(6) . . . . ? C700 P7 C706 C711 -20.7(6) . . . . ? Se10 P7 C706 C711 -136.0(5) . . . . ? C4 P7 C706 C707 -84.2(6) . . . . ? C700 P7 C706 C707 156.6(5) . . . . ? Se10 P7 C706 C707 41.3(5) . . . . ? C711 C706 C707 C708 -0.7(9) . . . . ? P7 C706 C707 C708 -178.1(5) . . . . ? C706 C707 C708 C709 -0.4(10) . . . . ? C707 C708 C709 C710 0.0(11) . . . . ? C708 C709 C710 C711 1.5(11) . . . . ? C707 C706 C711 C710 2.2(10) . . . . ? P7 C706 C711 C710 179.6(5) . . . . ? C709 C710 C711 C706 -2.6(11) . . . . ? C4 P8 C800 C805 42.3(6) . . . . ? C806 P8 C800 C805 -69.7(5) . . . . ? Se11 P8 C800 C805 169.9(4) . . . . ? C4 P8 C800 C801 -140.7(5) . . . . ? C806 P8 C800 C801 107.4(5) . . . . ? Se11 P8 C800 C801 -13.1(5) . . . . ? C805 C800 C801 C802 -0.1(9) . . . . ? P8 C800 C801 C802 -177.2(5) . . . . ? C800 C801 C802 C803 -1.3(10) . . . . ? C801 C802 C803 C804 1.6(11) . . . . ? C802 C803 C804 C805 -0.5(11) . . . . ? C803 C804 C805 C800 -0.8(10) . . . . ? C801 C800 C805 C804 1.1(9) . . . . ? P8 C800 C805 C804 178.2(5) . . . . ? C4 P8 C806 C807 -33.8(6) . . . . ? C800 P8 C806 C807 76.3(6) . . . . ? Se11 P8 C806 C807 -163.6(5) . . . . ? C4 P8 C806 C811 149.6(5) . . . . ? C800 P8 C806 C811 -100.3(6) . . . . ? Se11 P8 C806 C811 19.7(6) . . . . ? C811 C806 C807 C808 -0.3(10) . . . . ? P8 C806 C807 C808 -177.0(5) . . . . ? C806 C807 C808 C809 2.8(10) . . . . ? C807 C808 C809 C810 -3.2(11) . . . . ? C808 C809 C810 C811 1.1(12) . . . . ? C807 C806 C811 C810 -1.7(11) . . . . ? P8 C806 C811 C810 175.0(6) . . . . ? C809 C810 C811 C806 1.4(12) . . . . ? C15 C10 C11 C12 -1.2(13) . . . . ? C16 C10 C11 C12 179.2(8) . . . . ? C10 C11 C12 C13 0.1(14) . . . . ? C11 C12 C13 C14 1.3(14) . . . . ? C12 C13 C14 C15 -1.6(15) . . . . ? C11 C10 C15 C14 1.0(14) . . . . ? C16 C10 C15 C14 -179.5(9) . . . . ? C13 C14 C15 C10 0.5(16) . . . . ? C25 C20 C21 C22 0.5(13) . . . . ? C26 C20 C21 C22 -179.6(8) . . . . ? C20 C21 C22 C23 0.4(14) . . . . ? C21 C22 C23 C24 -0.3(15) . . . . ? C22 C23 C24 C25 -0.7(15) . . . . ? C23 C24 C25 C20 1.5(13) . . . . ? C21 C20 C25 C24 -1.4(12) . . . . ? C26 C20 C25 C24 178.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 68.04 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 1.084 _refine_diff_density_min -1.309 _refine_diff_density_rms 0.138 #===END data_compound_8 _database_code_depnum_ccdc_archive 'CCDC 754682' #TrackingRef 'StructureData.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H40 Hg2 P4 Se6, 2(C4 H8 O)' _chemical_formula_sum 'C58 H56 Hg2 O2 P4 Se6' _chemical_formula_weight 1783.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.115(3) _cell_length_b 11.323(2) _cell_length_c 16.189(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.99(3) _cell_angle_gamma 90.00 _cell_volume 2942.9(10) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 19188 _cell_measurement_theta_min 3.71 _cell_measurement_theta_max 68.13 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.013 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1688 _exptl_absorpt_coefficient_mu 14.814 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4702 _exptl_absorpt_correction_T_max 0.7560 _exptl_absorpt_process_details 'SADABS (SHELXTL-NT v5.1, Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'Bruker AXS APEX2 CCD diffractometer' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19188 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.71 _diffrn_reflns_theta_max 68.13 _reflns_number_total 5278 _reflns_number_gt 4821 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997)' _computing_data_reduction 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND 3.1d (Brandenburg, 1999)' _computing_publication_material 'WinGX v1.70-01 (L. J. Farrugia)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+3.4357P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5278 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0269 _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0545 _refine_ls_wR_factor_gt 0.0531 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 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 Hg1 Hg 0.432822(9) 0.417627(13) -0.043715(9) 0.02525(6) Uani 1 1 d . . . Se1 Se 0.30944(2) 0.38296(3) 0.04362(2) 0.02242(9) Uani 1 1 d . . . Se2 Se 0.51299(3) 0.65790(3) 0.17932(2) 0.02789(10) Uani 1 1 d . . . Se3 Se 0.55797(2) 0.34839(3) 0.08180(2) 0.01956(9) Uani 1 1 d . . . P1 P 0.39065(5) 0.29918(7) 0.14460(5) 0.01688(17) Uani 1 1 d . . . P2 P 0.51388(5) 0.48007(7) 0.23531(5) 0.01862(17) Uani 1 1 d . . . C1 C 0.48706(19) 0.3615(3) 0.1719(2) 0.0185(7) Uani 1 1 d . . . C100 C 0.4127(2) 0.1491(3) 0.1129(2) 0.0193(7) Uani 1 1 d . . . C101 C 0.3654(2) 0.0941(3) 0.0481(2) 0.0227(7) Uani 1 1 d . . . H101 H 0.3208 0.1351 0.0185 0.027 Uiso 1 1 calc R . . C102 C 0.3837(2) -0.0214(3) 0.0268(2) 0.0301(8) Uani 1 1 d . . . H102 H 0.3519 -0.0587 -0.0181 0.036 Uiso 1 1 calc R . . C103 C 0.4474(3) -0.0821(3) 0.0701(3) 0.0305(9) Uani 1 1 d . . . H103 H 0.4601 -0.1606 0.0546 0.037 Uiso 1 1 calc R . . C104 C 0.4931(2) -0.0287(3) 0.1366(2) 0.0272(8) Uani 1 1 d . . . H104 H 0.5355 -0.0718 0.1679 0.033 Uiso 1 1 calc R . . C105 C 0.4769(2) 0.0871(3) 0.1573(2) 0.0249(8) Uani 1 1 d . . . H105 H 0.5095 0.1244 0.2016 0.030 Uiso 1 1 calc R . . C106 C 0.3267(2) 0.2849(3) 0.2308(2) 0.0222(7) Uani 1 1 d . . . C107 C 0.2670(2) 0.3688(4) 0.2441(3) 0.0352(9) Uani 1 1 d . . . H107 H 0.2603 0.4357 0.2087 0.042 Uiso 1 1 calc R . . C108 C 0.2166(3) 0.3557(5) 0.3090(3) 0.0455(12) Uani 1 1 d . . . H108 H 0.1757 0.4136 0.3180 0.055 Uiso 1 1 calc R . . C109 C 0.2260(3) 0.2586(4) 0.3599(3) 0.0397(10) Uani 1 1 d . . . H109 H 0.1909 0.2487 0.4036 0.048 Uiso 1 1 calc R . . C110 C 0.2853(3) 0.1768(4) 0.3479(3) 0.0431(11) Uani 1 1 d . . . H110 H 0.2921 0.1108 0.3841 0.052 Uiso 1 1 calc R . . C111 C 0.3363(3) 0.1883(4) 0.2835(3) 0.0366(10) Uani 1 1 d . . . H111 H 0.3775 0.1303 0.2756 0.044 Uiso 1 1 calc R . . C200 C 0.4511(2) 0.4932(3) 0.3229(2) 0.0234(7) Uani 1 1 d . . . C201 C 0.4580(3) 0.4091(4) 0.3850(3) 0.0383(10) Uani 1 1 d . . . H201 H 0.4935 0.3428 0.3806 0.046 Uiso 1 1 calc R . . C202 C 0.4127(3) 0.4219(5) 0.4543(3) 0.0498(13) Uani 1 1 d . . . H202 H 0.4170 0.3636 0.4967 0.060 Uiso 1 1 calc R . . C203 C 0.3623(3) 0.5180(4) 0.4613(3) 0.0428(11) Uani 1 1 d . . . H203 H 0.3327 0.5273 0.5092 0.051 Uiso 1 1 calc R . . C204 C 0.3545(3) 0.6002(4) 0.4000(3) 0.0462(12) Uani 1 1 d . . . H204 H 0.3184 0.6658 0.4049 0.055 Uiso 1 1 calc R . . C205 C 0.3985(3) 0.5895(4) 0.3304(3) 0.0370(10) Uani 1 1 d . . . H205 H 0.3928 0.6477 0.2880 0.044 Uiso 1 1 calc R . . C206 C 0.6203(2) 0.4479(3) 0.2780(2) 0.0249(8) Uani 1 1 d . . . C207 C 0.6418(2) 0.3316(4) 0.2972(3) 0.0341(9) Uani 1 1 d . . . H207 H 0.6017 0.2705 0.2879 0.041 Uiso 1 1 calc R . . C208 C 0.7220(3) 0.3050(5) 0.3298(3) 0.0435(11) Uani 1 1 d . . . H208 H 0.7366 0.2257 0.3434 0.052 Uiso 1 1 calc R . . C209 C 0.7804(3) 0.3929(5) 0.3426(3) 0.0512(13) Uani 1 1 d . . . H209 H 0.8353 0.3740 0.3648 0.061 Uiso 1 1 calc R . . C210 C 0.7597(3) 0.5079(5) 0.3235(3) 0.0534(14) Uani 1 1 d . . . H210 H 0.8006 0.5682 0.3320 0.064 Uiso 1 1 calc R . . C211 C 0.6791(3) 0.5364(4) 0.2918(3) 0.0379(10) Uani 1 1 d . . . H211 H 0.6646 0.6162 0.2797 0.045 Uiso 1 1 calc R . . O1 O 0.5429(10) 0.0353(7) 0.3619(6) 0.224(7) Uani 1 1 d . . . C10 C 0.6268(12) 0.0078(15) 0.3855(9) 0.236(11) Uani 1 1 d . . . H10A H 0.6467 0.0471 0.4381 0.283 Uiso 1 1 calc R . . H10B H 0.6633 0.0303 0.3419 0.283 Uiso 1 1 calc R . . C11 C 0.6232(9) -0.1243(14) 0.3957(10) 0.178(6) Uani 1 1 d . . . H11A H 0.6381 -0.1649 0.3449 0.214 Uiso 1 1 calc R . . H11B H 0.6618 -0.1505 0.4431 0.214 Uiso 1 1 calc R . . C12 C 0.5404(9) -0.1477(9) 0.4104(8) 0.142(4) Uani 1 1 d . . . H12A H 0.5338 -0.1469 0.4706 0.170 Uiso 1 1 calc R . . H12B H 0.5230 -0.2259 0.3878 0.170 Uiso 1 1 calc R . . C13 C 0.4908(9) -0.0547(13) 0.3686(6) 0.153(5) Uani 1 1 d . . . H13A H 0.4674 -0.0813 0.3131 0.184 Uiso 1 1 calc R . . H13B H 0.4443 -0.0316 0.4014 0.184 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 Hg1 0.02914(9) 0.02611(9) 0.02100(9) 0.00308(6) 0.00510(6) -0.00377(6) Se1 0.01888(17) 0.0250(2) 0.02335(19) 0.00433(15) 0.00170(14) 0.00311(14) Se2 0.0441(2) 0.01731(19) 0.0231(2) 0.00041(14) 0.00790(16) -0.00043(16) Se3 0.01924(16) 0.01948(19) 0.02047(18) -0.00063(14) 0.00473(13) -0.00004(14) P1 0.0174(4) 0.0152(4) 0.0182(4) 0.0006(3) 0.0027(3) 0.0006(3) P2 0.0206(4) 0.0181(4) 0.0171(4) 0.0001(3) 0.0013(3) -0.0012(3) C1 0.0171(15) 0.0198(17) 0.0191(17) 0.0003(13) 0.0040(12) 0.0016(13) C100 0.0215(16) 0.0161(17) 0.0214(17) 0.0021(13) 0.0081(13) -0.0007(13) C101 0.0243(17) 0.0229(19) 0.0214(18) 0.0009(14) 0.0046(14) -0.0012(14) C102 0.042(2) 0.024(2) 0.0258(19) -0.0048(16) 0.0094(16) -0.0077(17) C103 0.042(2) 0.0174(18) 0.035(2) 0.0000(16) 0.0214(18) 0.0009(16) C104 0.0265(18) 0.0205(19) 0.036(2) 0.0057(16) 0.0109(15) 0.0038(15) C105 0.0227(17) 0.0213(19) 0.031(2) 0.0022(15) 0.0047(14) -0.0021(14) C106 0.0225(16) 0.0220(18) 0.0228(17) -0.0030(14) 0.0062(13) -0.0056(14) C107 0.033(2) 0.042(2) 0.032(2) 0.0064(18) 0.0122(17) 0.0130(18) C108 0.036(2) 0.067(3) 0.035(2) 0.004(2) 0.0164(19) 0.018(2) C109 0.035(2) 0.053(3) 0.035(2) -0.009(2) 0.0192(18) -0.011(2) C110 0.069(3) 0.031(2) 0.032(2) 0.0049(18) 0.022(2) -0.011(2) C111 0.052(2) 0.027(2) 0.034(2) 0.0048(18) 0.0216(19) 0.0052(19) C200 0.0256(17) 0.0254(19) 0.0193(17) -0.0038(14) 0.0022(13) -0.0026(15) C201 0.044(2) 0.041(2) 0.031(2) 0.0090(18) 0.0092(18) 0.008(2) C202 0.055(3) 0.065(3) 0.032(2) 0.016(2) 0.017(2) 0.008(2) C203 0.039(2) 0.062(3) 0.030(2) -0.008(2) 0.0164(18) -0.004(2) C204 0.043(2) 0.048(3) 0.050(3) -0.003(2) 0.021(2) 0.013(2) C205 0.037(2) 0.037(2) 0.038(2) 0.0070(18) 0.0119(18) 0.0084(18) C206 0.0222(16) 0.034(2) 0.0183(17) -0.0017(15) 0.0007(13) -0.0030(15) C207 0.0262(18) 0.039(2) 0.036(2) -0.0033(18) -0.0030(16) 0.0052(17) C208 0.036(2) 0.060(3) 0.034(2) 0.002(2) -0.0029(18) 0.014(2) C209 0.023(2) 0.095(4) 0.035(2) 0.008(3) -0.0030(17) 0.000(2) C210 0.034(2) 0.087(4) 0.039(3) 0.007(3) -0.0036(19) -0.026(3) C211 0.033(2) 0.050(3) 0.030(2) 0.0037(19) -0.0024(16) -0.0163(19) O1 0.394(19) 0.087(5) 0.163(8) 0.041(5) -0.132(10) -0.072(8) C10 0.32(2) 0.208(16) 0.152(12) 0.074(11) -0.119(14) -0.176(17) C11 0.157(12) 0.175(14) 0.204(16) 0.040(12) 0.027(11) 0.037(11) C12 0.196(12) 0.092(7) 0.126(9) 0.013(6) -0.043(9) -0.005(8) C13 0.184(12) 0.190(13) 0.080(6) 0.016(8) -0.017(7) 0.061(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Hg1 Se1 2.5682(8) . ? Hg1 Se2 2.5781(7) 3_665 ? Hg1 Se3 2.7271(6) 3_665 ? Hg1 Se3 2.8458(9) . ? Hg1 Hg1 3.1046(7) 3_665 ? Se1 P1 2.2165(10) . ? Se2 P2 2.2077(10) . ? Se2 Hg1 2.5781(7) 3_665 ? Se3 C1 1.936(3) . ? Se3 Hg1 2.7271(6) 3_665 ? P1 C1 1.729(3) . ? P1 C106 1.813(3) . ? P1 C100 1.819(3) . ? P2 C1 1.722(3) . ? P2 C200 1.818(3) . ? P2 C206 1.828(4) . ? C100 C101 1.390(5) . ? C100 C105 1.396(5) . ? C101 C102 1.391(5) . ? C101 H101 0.9500 . ? C102 C103 1.376(6) . ? C102 H102 0.9500 . ? C103 C104 1.388(6) . ? C103 H103 0.9500 . ? C104 C105 1.384(5) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 C107 1.381(5) . ? C106 C111 1.388(5) . ? C107 C108 1.390(6) . ? C107 H107 0.9500 . ? C108 C109 1.375(7) . ? C108 H108 0.9500 . ? C109 C110 1.358(6) . ? C109 H109 0.9500 . ? C110 C111 1.388(6) . ? C110 H110 0.9500 . ? C111 H111 0.9500 . ? C200 C201 1.383(6) . ? C200 C205 1.393(5) . ? C201 C202 1.398(6) . ? C201 H201 0.9500 . ? C202 C203 1.370(7) . ? C202 H202 0.9500 . ? C203 C204 1.358(7) . ? C203 H203 0.9500 . ? C204 C205 1.388(6) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? C206 C211 1.384(5) . ? C206 C207 1.390(6) . ? C207 C208 1.386(5) . ? C207 H207 0.9500 . ? C208 C209 1.372(7) . ? C208 H208 0.9500 . ? C209 C210 1.372(8) . ? C209 H209 0.9500 . ? C210 C211 1.393(6) . ? C210 H210 0.9500 . ? C211 H211 0.9500 . ? O1 C13 1.331(15) . ? O1 C10 1.41(2) . ? C10 C11 1.506(19) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.401(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.452(14) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? 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 Se1 Hg1 Se2 138.93(2) . 3_665 ? Se1 Hg1 Se3 109.445(12) . 3_665 ? Se2 Hg1 Se3 95.776(15) 3_665 3_665 ? Se1 Hg1 Se3 95.702(19) . . ? Se2 Hg1 Se3 104.19(2) 3_665 . ? Se3 Hg1 Se3 112.329(11) 3_665 . ? Se1 Hg1 Hg1 112.550(16) . 3_665 ? Se2 Hg1 Hg1 108.25(2) 3_665 3_665 ? Se3 Hg1 Hg1 57.985(16) 3_665 3_665 ? Se3 Hg1 Hg1 54.345(18) . 3_665 ? P1 Se1 Hg1 92.05(3) . . ? P2 Se2 Hg1 93.23(3) . 3_665 ? C1 Se3 Hg1 98.23(10) . 3_665 ? C1 Se3 Hg1 95.10(10) . . ? Hg1 Se3 Hg1 67.671(10) 3_665 . ? C1 P1 C106 113.46(16) . . ? C1 P1 C100 105.07(16) . . ? C106 P1 C100 105.81(16) . . ? C1 P1 Se1 118.29(12) . . ? C106 P1 Se1 105.48(12) . . ? C100 P1 Se1 108.01(12) . . ? C1 P2 C200 113.60(16) . . ? C1 P2 C206 104.40(17) . . ? C200 P2 C206 106.80(16) . . ? C1 P2 Se2 118.30(12) . . ? C200 P2 Se2 105.15(12) . . ? C206 P2 Se2 108.00(13) . . ? P2 C1 P1 130.11(19) . . ? P2 C1 Se3 112.03(17) . . ? P1 C1 Se3 110.62(17) . . ? C101 C100 C105 119.7(3) . . ? C101 C100 P1 121.6(3) . . ? C105 C100 P1 118.6(3) . . ? C100 C101 C102 119.7(3) . . ? C100 C101 H101 120.2 . . ? C102 C101 H101 120.2 . . ? C103 C102 C101 120.5(4) . . ? C103 C102 H102 119.8 . . ? C101 C102 H102 119.8 . . ? C102 C103 C104 120.0(3) . . ? C102 C103 H103 120.0 . . ? C104 C103 H103 120.0 . . ? C105 C104 C103 120.1(4) . . ? C105 C104 H104 119.9 . . ? C103 C104 H104 119.9 . . ? C104 C105 C100 119.9(4) . . ? C104 C105 H105 120.0 . . ? C100 C105 H105 120.0 . . ? C107 C106 C111 119.2(3) . . ? C107 C106 P1 120.6(3) . . ? C111 C106 P1 120.2(3) . . ? C106 C107 C108 120.3(4) . . ? C106 C107 H107 119.9 . . ? C108 C107 H107 119.9 . . ? C109 C108 C107 119.8(4) . . ? C109 C108 H108 120.1 . . ? C107 C108 H108 120.1 . . ? C110 C109 C108 120.1(4) . . ? C110 C109 H109 120.0 . . ? C108 C109 H109 120.0 . . ? C109 C110 C111 121.0(4) . . ? C109 C110 H110 119.5 . . ? C111 C110 H110 119.5 . . ? C110 C111 C106 119.5(4) . . ? C110 C111 H111 120.2 . . ? C106 C111 H111 120.2 . . ? C201 C200 C205 119.2(3) . . ? C201 C200 P2 119.7(3) . . ? C205 C200 P2 121.1(3) . . ? C200 C201 C202 119.8(4) . . ? C200 C201 H201 120.1 . . ? C202 C201 H201 120.1 . . ? C203 C202 C201 120.3(4) . . ? C203 C202 H202 119.9 . . ? C201 C202 H202 119.9 . . ? C204 C203 C202 120.1(4) . . ? C204 C203 H203 119.9 . . ? C202 C203 H203 119.9 . . ? C203 C204 C205 120.8(4) . . ? C203 C204 H204 119.6 . . ? C205 C204 H204 119.6 . . ? C204 C205 C200 119.8(4) . . ? C204 C205 H205 120.1 . . ? C200 C205 H205 120.1 . . ? C211 C206 C207 119.7(4) . . ? C211 C206 P2 121.6(3) . . ? C207 C206 P2 118.7(3) . . ? C208 C207 C206 119.8(4) . . ? C208 C207 H207 120.1 . . ? C206 C207 H207 120.1 . . ? C209 C208 C207 120.3(5) . . ? C209 C208 H208 119.8 . . ? C207 C208 H208 119.8 . . ? C210 C209 C208 120.3(4) . . ? C210 C209 H209 119.9 . . ? C208 C209 H209 119.9 . . ? C209 C210 C211 120.2(4) . . ? C209 C210 H210 119.9 . . ? C211 C210 H210 119.9 . . ? C206 C211 C210 119.7(5) . . ? C206 C211 H211 120.1 . . ? C210 C211 H211 120.1 . . ? C13 O1 C10 114.0(10) . . ? O1 C10 C11 101.8(10) . . ? O1 C10 H10A 111.4 . . ? C11 C10 H10A 111.4 . . ? O1 C10 H10B 111.4 . . ? C11 C10 H10B 111.4 . . ? H10A C10 H10B 109.3 . . ? C12 C11 C10 104.6(13) . . ? C12 C11 H11A 110.8 . . ? C10 C11 H11A 110.8 . . ? C12 C11 H11B 110.8 . . ? C10 C11 H11B 110.8 . . ? H11A C11 H11B 108.9 . . ? C11 C12 C13 106.2(11) . . ? C11 C12 H12A 110.5 . . ? C13 C12 H12A 110.5 . . ? C11 C12 H12B 110.5 . . ? C13 C12 H12B 110.5 . . ? H12A C12 H12B 108.7 . . ? O1 C13 C12 105.5(11) . . ? O1 C13 H13A 110.6 . . ? C12 C13 H13A 110.6 . . ? O1 C13 H13B 110.6 . . ? C12 C13 H13B 110.6 . . ? H13A C13 H13B 108.8 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se2 Hg1 Se1 P1 111.17(3) 3_665 . . . ? Se3 Hg1 Se1 P1 -124.25(3) 3_665 . . . ? Se3 Hg1 Se1 P1 -8.14(3) . . . . ? Hg1 Hg1 Se1 P1 -61.78(3) 3_665 . . . ? Se1 Hg1 Se3 C1 -16.93(10) . . . . ? Se2 Hg1 Se3 C1 -160.71(10) 3_665 . . . ? Se3 Hg1 Se3 C1 96.81(10) 3_665 . . . ? Hg1 Hg1 Se3 C1 96.81(10) 3_665 . . . ? Se1 Hg1 Se3 Hg1 -113.746(12) . . . 3_665 ? Se2 Hg1 Se3 Hg1 102.479(17) 3_665 . . 3_665 ? Se3 Hg1 Se3 Hg1 0.0 3_665 . . 3_665 ? Hg1 Se1 P1 C1 41.40(13) . . . . ? Hg1 Se1 P1 C106 169.58(12) . . . . ? Hg1 Se1 P1 C100 -77.63(11) . . . . ? Hg1 Se2 P2 C1 -36.49(13) 3_665 . . . ? Hg1 Se2 P2 C200 -164.58(12) 3_665 . . . ? Hg1 Se2 P2 C206 81.66(12) 3_665 . . . ? C200 P2 C1 P1 35.0(3) . . . . ? C206 P2 C1 P1 151.0(2) . . . . ? Se2 P2 C1 P1 -89.0(3) . . . . ? C200 P2 C1 Se3 -178.12(16) . . . . ? C206 P2 C1 Se3 -62.1(2) . . . . ? Se2 P2 C1 Se3 57.88(19) . . . . ? C106 P1 C1 P2 -42.7(3) . . . . ? C100 P1 C1 P2 -157.8(2) . . . . ? Se1 P1 C1 P2 81.6(3) . . . . ? C106 P1 C1 Se3 170.07(16) . . . . ? C100 P1 C1 Se3 55.0(2) . . . . ? Se1 P1 C1 Se3 -65.60(19) . . . . ? Hg1 Se3 C1 P2 -41.04(17) 3_665 . . . ? Hg1 Se3 C1 P2 -109.16(16) . . . . ? Hg1 Se3 C1 P1 112.45(15) 3_665 . . . ? Hg1 Se3 C1 P1 44.33(17) . . . . ? C1 P1 C100 C101 -143.6(3) . . . . ? C106 P1 C100 C101 96.1(3) . . . . ? Se1 P1 C100 C101 -16.5(3) . . . . ? C1 P1 C100 C105 38.9(3) . . . . ? C106 P1 C100 C105 -81.4(3) . . . . ? Se1 P1 C100 C105 166.0(2) . . . . ? C105 C100 C101 C102 -1.5(5) . . . . ? P1 C100 C101 C102 -179.0(3) . . . . ? C100 C101 C102 C103 1.0(5) . . . . ? C101 C102 C103 C104 1.0(5) . . . . ? C102 C103 C104 C105 -2.6(5) . . . . ? C103 C104 C105 C100 2.1(5) . . . . ? C101 C100 C105 C104 0.0(5) . . . . ? P1 C100 C105 C104 177.5(3) . . . . ? C1 P1 C106 C107 97.2(3) . . . . ? C100 P1 C106 C107 -148.1(3) . . . . ? Se1 P1 C106 C107 -33.8(3) . . . . ? C1 P1 C106 C111 -83.8(3) . . . . ? C100 P1 C106 C111 30.8(4) . . . . ? Se1 P1 C106 C111 145.2(3) . . . . ? C111 C106 C107 C108 -0.7(6) . . . . ? P1 C106 C107 C108 178.2(4) . . . . ? C106 C107 C108 C109 -0.2(7) . . . . ? C107 C108 C109 C110 1.2(7) . . . . ? C108 C109 C110 C111 -1.2(7) . . . . ? C109 C110 C111 C106 0.2(7) . . . . ? C107 C106 C111 C110 0.7(6) . . . . ? P1 C106 C111 C110 -178.2(3) . . . . ? C1 P2 C200 C201 67.7(4) . . . . ? C206 P2 C200 C201 -46.8(4) . . . . ? Se2 P2 C200 C201 -161.4(3) . . . . ? C1 P2 C200 C205 -115.1(3) . . . . ? C206 P2 C200 C205 130.4(3) . . . . ? Se2 P2 C200 C205 15.8(3) . . . . ? C205 C200 C201 C202 -0.2(7) . . . . ? P2 C200 C201 C202 177.0(4) . . . . ? C200 C201 C202 C203 -0.8(8) . . . . ? C201 C202 C203 C204 1.6(8) . . . . ? C202 C203 C204 C205 -1.3(8) . . . . ? C203 C204 C205 C200 0.3(7) . . . . ? C201 C200 C205 C204 0.4(6) . . . . ? P2 C200 C205 C204 -176.7(4) . . . . ? C1 P2 C206 C211 143.5(3) . . . . ? C200 P2 C206 C211 -95.9(3) . . . . ? Se2 P2 C206 C211 16.8(3) . . . . ? C1 P2 C206 C207 -36.8(3) . . . . ? C200 P2 C206 C207 83.8(3) . . . . ? Se2 P2 C206 C207 -163.5(3) . . . . ? C211 C206 C207 C208 -0.1(6) . . . . ? P2 C206 C207 C208 -179.8(3) . . . . ? C206 C207 C208 C209 -0.6(6) . . . . ? C207 C208 C209 C210 0.3(7) . . . . ? C208 C209 C210 C211 0.6(7) . . . . ? C207 C206 C211 C210 1.0(6) . . . . ? P2 C206 C211 C210 -179.3(3) . . . . ? C209 C210 C211 C206 -1.3(7) . . . . ? C13 O1 C10 C11 9.2(18) . . . . ? O1 C10 C11 C12 -23.1(17) . . . . ? C10 C11 C12 C13 28.6(16) . . . . ? C10 O1 C13 C12 8.0(17) . . . . ? C11 C12 C13 O1 -23.4(16) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 68.13 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.663 _refine_diff_density_min -0.614 _refine_diff_density_rms 0.104 #===END