# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 207/393 data_Phosphinylselenide #2n #------------------------------------------------------------------------------ _audit_creation_date 'Fri Nov 27 11:27:31 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 385.30 _chemical_formula_analytical ? _chemical_formula_sum 'C20 H19 O P Se ' _chemical_formula_moiety 'C20 H19 O P Se ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.404(3) _cell_length_b 16.703(4) _cell_length_c 5.777(1) _cell_angle_alpha 96.67(2) _cell_angle_beta 107.37(2) _cell_angle_gamma 83.96(2) _cell_volume 857.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 193.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 12.5 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.140 _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 392.00 _exptl_absorpt_coefficient_mu 2.284 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.742 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 193.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.09 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 4194 _reflns_number_total 3951 _reflns_number_gt 3005 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_av_sigmaI/netI 0.062 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00343 _diffrn_orient_matrix_UB_12 0.06012 _diffrn_orient_matrix_UB_13 0.02512 _diffrn_orient_matrix_UB_21 0.00238 _diffrn_orient_matrix_UB_22 0.00099 _diffrn_orient_matrix_UB_23 -0.17147 _diffrn_orient_matrix_UB_31 -0.11160 _diffrn_orient_matrix_UB_32 0.00641 _diffrn_orient_matrix_UB_33 -0.05580 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Se' 'Se' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se(1) Se 0.84417(4) 0.41215(2) 0.43301(6) 0.02762(9) Uani 1.00 d . . . P(1) P 1.05569(9) 0.26936(5) 0.6340(1) 0.0213(2) Uani 1.00 d . . . O(1) O 1.0113(2) 0.2823(1) 0.8633(4) 0.0297(6) Uani 1.00 d . . . C(1) C 0.9081(3) 0.2972(2) 0.3647(5) 0.0219(7) Uani 1.00 d . . . C(2) C 0.8464(4) 0.4505(2) 0.1306(6) 0.0360(9) Uani 1.00 d . . . C(3) C 0.7792(3) 0.2440(2) 0.2917(5) 0.0232(8) Uani 1.00 d . . . C(4) C 0.7510(4) 0.1957(2) 0.0720(6) 0.0296(8) Uani 1.00 d . . . C(5) C 0.6280(4) 0.1500(2) -0.0055(6) 0.0368(10) Uani 1.00 d . . . C(6) C 0.5311(4) 0.1526(2) 0.1340(7) 0.0382(10) Uani 1.00 d . . . C(7) C 0.5585(4) 0.1994(2) 0.3547(6) 0.0362(10) Uani 1.00 d . . . C(8) C 0.6812(3) 0.2448(2) 0.4328(6) 0.0288(8) Uani 1.00 d . . . C(9) C 1.2131(3) 0.3247(2) 0.6449(5) 0.0223(7) Uani 1.00 d . . . C(10) C 1.3265(3) 0.3288(2) 0.8641(5) 0.0283(8) Uani 1.00 d . . . C(11) C 1.4525(4) 0.3691(2) 0.8887(6) 0.0343(9) Uani 1.00 d . . . C(12) C 1.4644(4) 0.4063(2) 0.6947(6) 0.0334(9) Uani 1.00 d . . . C(13) C 1.3540(4) 0.4023(2) 0.4754(6) 0.0311(9) Uani 1.00 d . . . C(14) C 1.2287(3) 0.3611(2) 0.4493(5) 0.0260(8) Uani 1.00 d . . . C(15) C 1.1175(3) 0.1649(2) 0.5769(5) 0.0230(8) Uani 1.00 d . . . C(16) C 1.1026(4) 0.1089(2) 0.7260(6) 0.0365(10) Uani 1.00 d . . . C(17) C 1.1582(5) 0.0292(2) 0.6967(7) 0.050(1) Uani 1.00 d . . . C(18) C 1.2281(5) 0.0053(2) 0.5197(7) 0.048(1) Uani 1.00 d . . . C(19) C 1.2420(4) 0.0600(2) 0.3694(7) 0.047(1) Uani 1.00 d . . . C(20) C 1.1873(4) 0.1398(2) 0.3977(6) 0.0353(10) Uani 1.00 d . . . H(1) H 0.9558 0.2932 0.2317 0.0464 Uiso 1.00 calc . . . H(2) H 0.8196 0.4088 -0.0020 0.0418 Uiso 1.00 calc . . . H(3) H 0.9448 0.4646 0.1405 0.0418 Uiso 1.00 calc . . . H(4) H 0.7785 0.4965 0.0913 0.0418 Uiso 1.00 calc . . . H(5) H 0.8192 0.1937 -0.0269 0.0357 Uiso 1.00 calc . . . H(6) H 0.6099 0.1159 -0.1586 0.0440 Uiso 1.00 calc . . . H(7) H 0.4431 0.1214 0.0780 0.0469 Uiso 1.00 calc . . . H(8) H 0.4921 0.1998 0.4562 0.0416 Uiso 1.00 calc . . . H(9) H 0.7057 0.2778 0.5986 0.0464 Uiso 1.00 calc . . . H(10) H 1.3159 0.3033 1.0009 0.0345 Uiso 1.00 calc . . . H(11) H 1.5345 0.3734 1.0533 0.0464 Uiso 1.00 calc . . . H(12) H 1.5522 0.4358 0.7118 0.0395 Uiso 1.00 calc . . . H(13) H 1.3638 0.4275 0.3393 0.0367 Uiso 1.00 calc . . . H(14) H 1.1504 0.3574 0.2939 0.0307 Uiso 1.00 calc . . . H(15) H 1.0541 0.1263 0.8548 0.0441 Uiso 1.00 calc . . . H(16) H 1.1442 -0.0102 0.7974 0.0558 Uiso 1.00 calc . . . H(17) H 1.2664 -0.0508 0.5019 0.0541 Uiso 1.00 calc . . . H(18) H 1.2901 0.0419 0.2425 0.0553 Uiso 1.00 calc . . . H(19) H 1.1980 0.1830 0.2877 0.0464 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Se(1) 0.0288(2) 0.0257(2) 0.0283(2) -0.0010(1) 0.0087(1) 0.0014(1) P(1) 0.0197(4) 0.0263(4) 0.0184(4) -0.0042(3) 0.0052(3) 0.0020(3) O(1) 0.031(1) 0.040(1) 0.021(1) -0.005(1) 0.0111(10) 0.0013(9) C(1) 0.019(2) 0.027(1) 0.022(1) -0.004(1) 0.008(1) 0.003(1) C(2) 0.038(2) 0.035(2) 0.033(2) -0.002(2) 0.005(2) 0.012(1) C(3) 0.018(2) 0.025(1) 0.025(2) -0.003(1) 0.002(1) 0.005(1) C(4) 0.027(2) 0.034(2) 0.028(2) -0.006(1) 0.007(1) 0.001(1) C(5) 0.035(2) 0.033(2) 0.036(2) -0.009(2) 0.000(2) -0.001(1) C(6) 0.024(2) 0.039(2) 0.049(2) -0.013(2) 0.000(2) 0.011(2) C(7) 0.023(2) 0.044(2) 0.045(2) -0.005(2) 0.011(2) 0.013(2) C(8) 0.023(2) 0.035(2) 0.029(2) -0.003(1) 0.008(1) 0.005(1) C(9) 0.021(2) 0.024(1) 0.021(1) -0.004(1) 0.005(1) -0.001(1) C(10) 0.025(2) 0.032(2) 0.025(2) -0.002(1) 0.003(1) 0.003(1) C(11) 0.024(2) 0.040(2) 0.034(2) -0.005(1) 0.000(1) 0.001(1) C(12) 0.022(2) 0.038(2) 0.039(2) -0.011(1) 0.008(1) -0.005(1) C(13) 0.032(2) 0.034(2) 0.031(2) -0.011(1) 0.012(2) 0.001(1) C(14) 0.022(2) 0.030(2) 0.024(2) -0.007(1) 0.003(1) 0.002(1) C(15) 0.019(2) 0.025(1) 0.024(2) -0.006(1) 0.003(1) 0.005(1) C(16) 0.042(2) 0.033(2) 0.036(2) -0.006(2) 0.012(2) 0.007(1) C(17) 0.069(3) 0.033(2) 0.048(2) -0.002(2) 0.015(2) 0.015(2) C(18) 0.054(3) 0.027(2) 0.055(2) 0.007(2) 0.010(2) 0.004(2) C(19) 0.052(2) 0.035(2) 0.059(3) 0.003(2) 0.030(2) -0.001(2) C(20) 0.038(2) 0.031(2) 0.042(2) -0.005(2) 0.018(2) 0.003(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3005 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0344 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0363 _refine_ls_wR_factor_gt 0.0363 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.456 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.66 _refine_diff_density_max 0.43 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se(1) C(1) 1.981(3) 1_555 1_555 yes Se(1) C(2) 1.936(3) 1_555 1_555 yes P(1) O(1) 1.490(2) 1_555 1_555 yes P(1) C(1) 1.819(3) 1_555 1_555 yes P(1) C(9) 1.808(3) 1_555 1_555 yes P(1) C(15) 1.805(3) 1_555 1_555 yes C(1) C(3) 1.508(4) 1_555 1_555 yes C(1) H(1) 0.992 1_555 1_555 no C(2) H(2) 0.966 1_555 1_555 no C(2) H(3) 0.961 1_555 1_555 no C(2) H(4) 0.949 1_555 1_555 no C(3) C(4) 1.391(4) 1_555 1_555 yes C(3) C(8) 1.399(4) 1_555 1_555 yes C(4) C(5) 1.386(4) 1_555 1_555 yes C(4) H(5) 0.974 1_555 1_555 no C(5) C(6) 1.379(5) 1_555 1_555 yes C(5) H(6) 0.974 1_555 1_555 no C(6) C(7) 1.385(5) 1_555 1_555 yes C(6) H(7) 0.977 1_555 1_555 no C(7) C(8) 1.380(4) 1_555 1_555 yes C(7) H(8) 0.975 1_555 1_555 no C(8) H(9) 1.023 1_555 1_555 no C(9) C(10) 1.391(4) 1_555 1_555 yes C(9) C(14) 1.394(4) 1_555 1_555 yes C(10) C(11) 1.386(4) 1_555 1_555 yes C(10) H(10) 0.975 1_555 1_555 no C(11) C(12) 1.381(4) 1_555 1_555 yes C(11) H(11) 1.031 1_555 1_555 no C(12) C(13) 1.378(4) 1_555 1_555 yes C(12) H(12) 0.979 1_555 1_555 no C(13) C(14) 1.388(4) 1_555 1_555 yes C(13) H(13) 0.965 1_555 1_555 no C(14) H(14) 0.977 1_555 1_555 no C(15) C(16) 1.387(4) 1_555 1_555 yes C(15) C(20) 1.388(4) 1_555 1_555 yes C(16) C(17) 1.389(5) 1_555 1_555 yes C(16) H(15) 0.985 1_555 1_555 no C(17) C(18) 1.374(5) 1_555 1_555 yes C(17) H(16) 0.970 1_555 1_555 no C(18) C(19) 1.373(5) 1_555 1_555 yes C(18) H(17) 0.973 1_555 1_555 no C(19) C(20) 1.386(4) 1_555 1_555 yes C(19) H(18) 0.975 1_555 1_555 no C(20) H(19) 1.046 1_555 1_555 no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) Se(1) C(2) 98.0(1) 1_555 1_555 1_555 yes O(1) P(1) C(1) 114.2(1) 1_555 1_555 1_555 yes O(1) P(1) C(9) 113.2(1) 1_555 1_555 1_555 yes O(1) P(1) C(15) 110.9(1) 1_555 1_555 1_555 yes C(1) P(1) C(9) 106.0(1) 1_555 1_555 1_555 yes C(1) P(1) C(15) 107.5(1) 1_555 1_555 1_555 yes C(9) P(1) C(15) 104.3(1) 1_555 1_555 1_555 yes Se(1) C(1) P(1) 106.3(1) 1_555 1_555 1_555 yes Se(1) C(1) C(3) 112.3(2) 1_555 1_555 1_555 yes Se(1) C(1) H(1) 108.6(2) 1_555 1_555 1_555 no P(1) C(1) C(3) 114.1(2) 1_555 1_555 1_555 yes P(1) C(1) H(1) 105.8(2) 1_555 1_555 1_555 no C(3) C(1) H(1) 109.4(3) 1_555 1_555 1_555 no Se(1) C(2) H(2) 110.5(2) 1_555 1_555 1_555 no Se(1) C(2) H(3) 110.7(2) 1_555 1_555 1_555 no Se(1) C(2) H(4) 111.5(3) 1_555 1_555 1_555 no H(2) C(2) H(3) 107.1(3) 1_555 1_555 1_555 no H(2) C(2) H(4) 108.2(3) 1_555 1_555 1_555 no H(3) C(2) H(4) 108.6(3) 1_555 1_555 1_555 no C(1) C(3) C(4) 119.6(3) 1_555 1_555 1_555 yes C(1) C(3) C(8) 121.7(3) 1_555 1_555 1_555 yes C(4) C(3) C(8) 118.6(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 120.6(3) 1_555 1_555 1_555 yes C(3) C(4) H(5) 119.6(3) 1_555 1_555 1_555 no C(5) C(4) H(5) 119.9(3) 1_555 1_555 1_555 no C(4) C(5) C(6) 120.1(3) 1_555 1_555 1_555 yes C(4) C(5) H(6) 119.9(3) 1_555 1_555 1_555 no C(6) C(5) H(6) 120.0(3) 1_555 1_555 1_555 no C(5) C(6) C(7) 120.1(3) 1_555 1_555 1_555 yes C(5) C(6) H(7) 120.2(4) 1_555 1_555 1_555 no C(7) C(6) H(7) 119.6(4) 1_555 1_555 1_555 no C(6) C(7) C(8) 119.9(3) 1_555 1_555 1_555 yes C(6) C(7) H(8) 120.2(3) 1_555 1_555 1_555 no C(8) C(7) H(8) 119.9(3) 1_555 1_555 1_555 no C(3) C(8) C(7) 120.7(3) 1_555 1_555 1_555 yes C(3) C(8) H(9) 118.2(3) 1_555 1_555 1_555 no C(7) C(8) H(9) 121.0(3) 1_555 1_555 1_555 no P(1) C(9) C(10) 116.4(2) 1_555 1_555 1_555 yes P(1) C(9) C(14) 124.6(2) 1_555 1_555 1_555 yes C(10) C(9) C(14) 119.0(3) 1_555 1_555 1_555 yes C(9) C(10) C(11) 120.5(3) 1_555 1_555 1_555 yes C(9) C(10) H(10) 119.1(3) 1_555 1_555 1_555 no C(11) C(10) H(10) 120.3(3) 1_555 1_555 1_555 no C(10) C(11) C(12) 119.6(3) 1_555 1_555 1_555 yes C(10) C(11) H(11) 120.1(3) 1_555 1_555 1_555 no C(12) C(11) H(11) 120.2(3) 1_555 1_555 1_555 no C(11) C(12) C(13) 120.7(3) 1_555 1_555 1_555 yes C(11) C(12) H(12) 120.0(3) 1_555 1_555 1_555 no C(13) C(12) H(12) 119.3(3) 1_555 1_555 1_555 no C(12) C(13) C(14) 119.8(3) 1_555 1_555 1_555 yes C(12) C(13) H(13) 120.4(3) 1_555 1_555 1_555 no C(14) C(13) H(13) 119.9(3) 1_555 1_555 1_555 no C(9) C(14) C(13) 120.4(3) 1_555 1_555 1_555 yes C(9) C(14) H(14) 119.3(3) 1_555 1_555 1_555 no C(13) C(14) H(14) 120.3(3) 1_555 1_555 1_555 no P(1) C(15) C(16) 118.9(2) 1_555 1_555 1_555 yes P(1) C(15) C(20) 122.0(2) 1_555 1_555 1_555 yes C(16) C(15) C(20) 119.0(3) 1_555 1_555 1_555 yes C(15) C(16) C(17) 120.2(3) 1_555 1_555 1_555 yes C(15) C(16) H(15) 119.6(3) 1_555 1_555 1_555 no C(17) C(16) H(15) 120.3(3) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.2(3) 1_555 1_555 1_555 yes C(16) C(17) H(16) 119.8(4) 1_555 1_555 1_555 no C(18) C(17) H(16) 119.9(4) 1_555 1_555 1_555 no C(17) C(18) C(19) 120.1(3) 1_555 1_555 1_555 yes C(17) C(18) H(17) 119.1(4) 1_555 1_555 1_555 no C(19) C(18) H(17) 120.8(4) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.1(3) 1_555 1_555 1_555 yes C(18) C(19) H(18) 119.1(3) 1_555 1_555 1_555 no C(20) C(19) H(18) 120.8(4) 1_555 1_555 1_555 no C(15) C(20) C(19) 120.4(3) 1_555 1_555 1_555 yes C(15) C(20) H(19) 117.8(3) 1_555 1_555 1_555 no C(19) C(20) H(19) 121.7(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Se(1) C(1) P(1) O(1) 56.9(2) 1_555 1_555 1_555 1_555 yes Se(1) C(1) P(1) C(9) -68.5(2) 1_555 1_555 1_555 1_555 yes Se(1) C(1) P(1) C(15) -179.6(1) 1_555 1_555 1_555 1_555 yes Se(1) C(1) C(3) C(4) 124.3(3) 1_555 1_555 1_555 1_555 yes Se(1) C(1) C(3) C(8) -52.1(3) 1_555 1_555 1_555 1_555 yes P(1) C(1) Se(1) C(2) 132.3(2) 1_555 1_555 1_555 1_555 yes P(1) C(1) C(3) C(4) -114.6(3) 1_555 1_555 1_555 1_555 yes P(1) C(1) C(3) C(8) 69.0(3) 1_555 1_555 1_555 1_555 yes P(1) C(9) C(10) C(11) 179.2(2) 1_555 1_555 1_555 1_555 yes P(1) C(9) C(10) H(10) -1.3(4) 1_555 1_555 1_555 1_555 no P(1) C(9) C(14) C(13) -179.9(2) 1_555 1_555 1_555 1_555 yes P(1) C(9) C(14) H(14) 0.3(4) 1_555 1_555 1_555 1_555 no P(1) C(15) C(16) C(17) -175.7(3) 1_555 1_555 1_555 1_555 yes P(1) C(15) C(16) H(15) 3.1(5) 1_555 1_555 1_555 1_555 no P(1) C(15) C(20) C(19) 175.8(3) 1_555 1_555 1_555 1_555 yes P(1) C(15) C(20) H(19) -3.5(5) 1_555 1_555 1_555 1_555 no O(1) P(1) C(1) C(3) -67.5(2) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(1) H(1) 172.2(2) 1_555 1_555 1_555 1_555 no O(1) P(1) C(9) C(10) 39.0(3) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(9) C(14) -142.6(2) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(15) C(16) 6.9(3) 1_555 1_555 1_555 1_555 yes O(1) P(1) C(15) C(20) -169.3(3) 1_555 1_555 1_555 1_555 yes C(1) Se(1) C(2) H(2) 32.7(3) 1_555 1_555 1_555 1_555 no C(1) Se(1) C(2) H(3) -85.9(3) 1_555 1_555 1_555 1_555 no C(1) Se(1) C(2) H(4) 153.1(3) 1_555 1_555 1_555 1_555 no C(1) P(1) C(9) C(10) 164.9(2) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(9) C(14) -16.7(3) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(15) C(16) -118.6(3) 1_555 1_555 1_555 1_555 yes C(1) P(1) C(15) C(20) 65.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(3) C(4) C(5) -176.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(3) C(4) H(5) 4.6(5) 1_555 1_555 1_555 1_555 no C(1) C(3) C(8) C(7) 175.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(3) C(8) H(9) -7.0(4) 1_555 1_555 1_555 1_555 no C(2) Se(1) C(1) C(3) -102.2(2) 1_555 1_555 1_555 1_555 yes C(2) Se(1) C(1) H(1) 18.9(2) 1_555 1_555 1_555 1_555 no C(3) C(1) P(1) C(9) 167.1(2) 1_555 1_555 1_555 1_555 yes C(3) C(1) P(1) C(15) 56.0(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0.7(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) H(6) -179.3(3) 1_555 1_555 1_555 1_555 no C(3) C(8) C(7) C(6) -0.2(5) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) H(8) 178.9(3) 1_555 1_555 1_555 1_555 no C(4) C(3) C(1) H(1) 3.7(4) 1_555 1_555 1_555 1_555 no C(4) C(3) C(8) C(7) -0.7(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) H(9) 176.5(3) 1_555 1_555 1_555 1_555 no C(4) C(5) C(6) C(7) -1.5(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) H(7) 178.6(3) 1_555 1_555 1_555 1_555 no C(5) C(4) C(3) C(8) 0.4(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 1.3(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) H(8) -177.8(3) 1_555 1_555 1_555 1_555 no C(6) C(5) C(4) H(5) 180.0(3) 1_555 1_555 1_555 1_555 no C(6) C(7) C(8) H(9) -177.3(3) 1_555 1_555 1_555 1_555 no C(7) C(6) C(5) H(6) 178.5(3) 1_555 1_555 1_555 1_555 no C(8) C(3) C(1) H(1) -172.7(3) 1_555 1_555 1_555 1_555 no C(8) C(3) C(4) H(5) -178.9(3) 1_555 1_555 1_555 1_555 no C(8) C(7) C(6) H(7) -178.9(3) 1_555 1_555 1_555 1_555 no C(9) P(1) C(1) H(1) 46.8(2) 1_555 1_555 1_555 1_555 no C(9) P(1) C(15) C(16) 129.1(3) 1_555 1_555 1_555 1_555 yes C(9) P(1) C(15) C(20) -47.1(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 0.8(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) H(11) 178.0(3) 1_555 1_555 1_555 1_555 no C(9) C(14) C(13) C(12) 0.9(5) 1_555 1_555 1_555 1_555 yes C(9) C(14) C(13) H(13) -179.8(3) 1_555 1_555 1_555 1_555 no C(10) C(9) P(1) C(15) -81.7(2) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(14) C(13) -1.5(4) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(14) H(14) 178.7(3) 1_555 1_555 1_555 1_555 no C(10) C(11) C(12) C(13) -1.5(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) H(12) 178.8(3) 1_555 1_555 1_555 1_555 no C(11) C(10) C(9) C(14) 0.7(4) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0.6(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) H(13) -178.7(3) 1_555 1_555 1_555 1_555 no C(12) C(11) C(10) H(10) -178.6(3) 1_555 1_555 1_555 1_555 no C(12) C(13) C(14) H(14) -179.3(3) 1_555 1_555 1_555 1_555 no C(13) C(12) C(11) H(11) -178.7(3) 1_555 1_555 1_555 1_555 no C(14) C(9) P(1) C(15) 96.7(3) 1_555 1_555 1_555 1_555 yes C(14) C(9) C(10) H(10) -179.9(3) 1_555 1_555 1_555 1_555 no C(14) C(13) C(12) H(12) -179.7(3) 1_555 1_555 1_555 1_555 no C(15) P(1) C(1) H(1) -64.3(2) 1_555 1_555 1_555 1_555 no C(15) C(16) C(17) C(18) -0.1(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) H(16) -177.7(4) 1_555 1_555 1_555 1_555 no C(15) C(20) C(19) C(18) -0.3(6) 1_555 1_555 1_555 1_555 yes C(15) C(20) C(19) H(18) 179.3(4) 1_555 1_555 1_555 1_555 no C(16) C(15) C(20) C(19) -0.4(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(20) H(19) -179.7(3) 1_555 1_555 1_555 1_555 no C(16) C(17) C(18) C(19) -0.6(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) H(17) 180.0(4) 1_555 1_555 1_555 1_555 no C(17) C(16) C(15) C(20) 0.6(5) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 0.9(6) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) H(18) -178.8(4) 1_555 1_555 1_555 1_555 no C(18) C(17) C(16) H(15) -178.9(4) 1_555 1_555 1_555 1_555 no C(18) C(19) C(20) H(19) 178.9(4) 1_555 1_555 1_555 1_555 no C(19) C(18) C(17) H(16) 177.0(4) 1_555 1_555 1_555 1_555 no C(20) C(15) C(16) H(15) 179.4(3) 1_555 1_555 1_555 1_555 no C(20) C(19) C(18) H(17) -179.8(4) 1_555 1_555 1_555 1_555 no H(5) C(4) C(5) H(6) 0.0(5) 1_555 1_555 1_555 1_555 no H(6) C(5) C(6) H(7) -1.4(6) 1_555 1_555 1_555 1_555 no H(7) C(6) C(7) H(8) 2.1(6) 1_555 1_555 1_555 1_555 no H(8) C(7) C(8) H(9) 1.8(5) 1_555 1_555 1_555 1_555 no H(10) C(10) C(11) H(11) -1.4(5) 1_555 1_555 1_555 1_555 no H(11) C(11) C(12) H(12) 1.6(5) 1_555 1_555 1_555 1_555 no H(12) C(12) C(13) H(13) 1.0(5) 1_555 1_555 1_555 1_555 no H(13) C(13) C(14) H(14) 0.0(5) 1_555 1_555 1_555 1_555 no H(15) C(16) C(17) H(16) 3.5(6) 1_555 1_555 1_555 1_555 no H(16) C(17) C(18) H(17) -2.4(7) 1_555 1_555 1_555 1_555 no H(17) C(18) C(19) H(18) 0.6(7) 1_555 1_555 1_555 1_555 no H(18) C(19) C(20) H(19) -1.4(7) 1_555 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se(1) C(13) 3.514(3) 1_555 2_766 ? O(1) C(1) 3.295(3) 1_555 1_556 ? O(1) C(2) 3.491(4) 1_555 1_556 ? O(1) C(4) 3.528(4) 1_555 1_556 ? O(1) C(14) 3.574(4) 1_555 1_556 ? C(6) C(10) 3.589(4) 1_555 1_454 ? C(10) C(13) 3.544(4) 1_555 1_556 ? C(17) C(17) 3.321(8) 1_555 2_756 ? C(17) C(18) 3.558(6) 1_555 2_756 ? #------------------------------------------------------------------------------