# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1672 data_(PPh4)[Cp*W(Se)3] #(1) #------------------------------------------------------------------------------ _audit_creation_date 'Sat Apr 15 23:47:04 2000' _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 ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 895.35 _chemical_formula_analytical ? _chemical_formula_sum 'C34 H35 P Se3 W ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 18.284(5) _cell_length_b 20.171(7) _cell_length_c 17.758(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6549(2) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'dark-red' _exptl_crystal_size_max 0.850 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.350 _exptl_crystal_density_diffrn 1.816 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3440.00 _exptl_absorpt_coefficient_mu 6.937 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.306 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _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_% 0.26 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 1 3 0 0 4 0 2 3 _diffrn_reflns_number 6360 _reflns_number_total 6360 _reflns_number_gt 3882 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.057 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.03250 _diffrn_orient_matrix_UB_12 0.02187 _diffrn_orient_matrix_UB_13 0.03786 _diffrn_orient_matrix_UB_21 -0.01384 _diffrn_orient_matrix_UB_22 0.04443 _diffrn_orient_matrix_UB_23 -0.02052 _diffrn_orient_matrix_UB_31 -0.04176 _diffrn_orient_matrix_UB_32 0.00231 _diffrn_orient_matrix_UB_33 0.03628 #------------------------------------------------------------------------------ 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) ; 'Se' 'Se' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'W' 'W' -0.849 6.872 ;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) ; #------------------------------------------------------------------------------ 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 W W 0.12760(2) 0.14148(2) 0.10554(2) 0.0410(1) Uani 1.00 d . . . Se(1) Se 0.22235(6) 0.07315(6) 0.14495(6) 0.0553(3) Uani 1.00 d . . . Se(2) Se 0.18381(6) 0.22990(5) 0.04454(6) 0.0576(3) Uani 1.00 d . . . Se(3) Se 0.08331(6) 0.18702(6) 0.21646(6) 0.0615(3) Uani 1.00 d . . . P P 0.9079(1) 0.4096(1) 0.1041(1) 0.0399(6) Uani 1.00 d . . . C(1) C 0.0578(6) 0.1283(6) -0.0095(6) 0.062(4) Uani 1.00 d . . . C(2) C 0.0087(6) 0.1352(6) 0.0478(7) 0.064(4) Uani 1.00 d . . . C(3) C 0.0153(10) 0.080(1) 0.0953(7) 0.104(6) Uani 1.00 d . . . C(4) C 0.070(1) 0.0402(7) 0.063(1) 0.107(7) Uani 1.00 d . . . C(5) C 0.0951(6) 0.0717(8) 0.0000(9) 0.083(5) Uani 1.00 d . . . C(6) C 0.064(1) 0.1727(10) -0.0781(9) 0.135(7) Uani 1.00 d . . . C(7) C -0.0466(8) 0.190(1) 0.054(1) 0.186(10) Uani 1.00 d . . . C(8) C -0.033(2) 0.065(2) 0.1606(10) 0.31(2) Uani 1.00 d . . . C(9) C 0.088(2) -0.0274(8) 0.088(2) 0.30(2) Uani 1.00 d . . . C(10) C 0.156(1) 0.047(1) -0.052(1) 0.21(1) Uani 1.00 d . . . C(11) C 0.8607(4) 0.4869(5) 0.0935(5) 0.038(2) Uani 1.00 d . . . C(12) C 0.8517(5) 0.5143(5) 0.0218(5) 0.046(3) Uani 1.00 d . . . C(13) C 0.8168(6) 0.5738(6) 0.0141(6) 0.061(3) Uani 1.00 d . . . C(14) C 0.7905(6) 0.6073(5) 0.0763(7) 0.059(3) Uani 1.00 d . . . C(15) C 0.7996(7) 0.5807(6) 0.1473(7) 0.068(4) Uani 1.00 d . . . C(16) C 0.8340(6) 0.5196(5) 0.1556(5) 0.056(3) Uani 1.00 d . . . C(17) C 0.8561(5) 0.3553(5) 0.1651(5) 0.041(3) Uani 1.00 d . . . C(18) C 0.8653(7) 0.3607(7) 0.2415(6) 0.077(4) Uani 1.00 d . . . C(19) C 0.8230(8) 0.3222(7) 0.2887(6) 0.083(4) Uani 1.00 d . . . C(20) C 0.7733(6) 0.2799(6) 0.2617(7) 0.064(4) Uani 1.00 d . . . C(21) C 0.7639(6) 0.2744(6) 0.1871(7) 0.072(4) Uani 1.00 d . . . C(22) C 0.8054(7) 0.3116(6) 0.1389(6) 0.068(4) Uani 1.00 d . . . C(23) C 0.9226(5) 0.3742(4) 0.0132(5) 0.037(2) Uani 1.00 d . . . C(24) C 0.9945(5) 0.3678(5) -0.0154(6) 0.049(3) Uani 1.00 d . . . C(25) C 1.0053(6) 0.3443(5) -0.0857(6) 0.055(3) Uani 1.00 d . . . C(26) C 0.9473(6) 0.3251(6) -0.1298(6) 0.060(3) Uani 1.00 d . . . C(27) C 0.8767(6) 0.3310(6) -0.1033(5) 0.055(3) Uani 1.00 d . . . C(28) C 0.8649(5) 0.3564(5) -0.0327(6) 0.053(3) Uani 1.00 d . . . C(29) C 0.9954(5) 0.4217(5) 0.1477(5) 0.041(3) Uani 1.00 d . . . C(30) C 1.0256(5) 0.4850(5) 0.1524(5) 0.045(3) Uani 1.00 d . . . C(31) C 1.0949(6) 0.4913(6) 0.1801(6) 0.055(3) Uani 1.00 d . . . C(32) C 1.1340(5) 0.4357(7) 0.2025(7) 0.067(4) Uani 1.00 d . . . C(33) C 1.1039(6) 0.3752(7) 0.1986(7) 0.074(4) Uani 1.00 d . . . C(34) C 1.0340(6) 0.3670(6) 0.1711(7) 0.062(4) Uani 1.00 d . . . H(1) H 0.1138 0.1885 -0.0827 0.1624 Uiso 1.00 calc . . . H(2) H 0.0508 0.1477 -0.1228 0.1624 Uiso 1.00 calc . . . H(3) H 0.0311 0.2101 -0.0726 0.1624 Uiso 1.00 calc . . . H(4) H -0.0217 0.2321 0.0553 0.2232 Uiso 1.00 calc . . . H(5) H -0.0791 0.1881 0.0108 0.2232 Uiso 1.00 calc . . . H(6) H -0.0748 0.1839 0.0997 0.2232 Uiso 1.00 calc . . . H(7) H -0.0309 0.1009 0.1964 0.3758 Uiso 1.00 calc . . . H(8) H -0.0827 0.0589 0.1432 0.3758 Uiso 1.00 calc . . . H(9) H -0.0163 0.0242 0.1847 0.3758 Uiso 1.00 calc . . . H(10) H 0.0624 -0.0370 0.1344 0.3645 Uiso 1.00 calc . . . H(11) H 0.0729 -0.0589 0.0494 0.3645 Uiso 1.00 calc . . . H(12) H 0.1402 -0.0308 0.0958 0.3645 Uiso 1.00 calc . . . H(13) H 0.1415 0.0054 -0.0747 0.2545 Uiso 1.00 calc . . . H(14) H 0.1639 0.0798 -0.0918 0.2545 Uiso 1.00 calc . . . H(15) H 0.2005 0.0414 -0.0238 0.2545 Uiso 1.00 calc . . . H(16) H 0.8701 0.4912 -0.0222 0.0552 Uiso 1.00 calc . . . H(17) H 0.8105 0.5928 -0.0357 0.0734 Uiso 1.00 calc . . . H(18) H 0.7656 0.6495 0.0701 0.0710 Uiso 1.00 calc . . . H(19) H 0.7820 0.6044 0.1913 0.0819 Uiso 1.00 calc . . . H(20) H 0.8392 0.5001 0.2052 0.0675 Uiso 1.00 calc . . . H(21) H 0.9010 0.3912 0.2621 0.0923 Uiso 1.00 calc . . . H(22) H 0.8296 0.3259 0.3427 0.0996 Uiso 1.00 calc . . . H(23) H 0.7441 0.2533 0.2959 0.0772 Uiso 1.00 calc . . . H(24) H 0.7276 0.2440 0.1672 0.0860 Uiso 1.00 calc . . . H(25) H 0.7985 0.3067 0.0850 0.0817 Uiso 1.00 calc . . . H(26) H 1.0360 0.3804 0.0155 0.0589 Uiso 1.00 calc . . . H(27) H 1.0547 0.3409 -0.1054 0.0659 Uiso 1.00 calc . . . H(28) H 0.9560 0.3073 -0.1797 0.0725 Uiso 1.00 calc . . . H(29) H 0.8357 0.3173 -0.1344 0.0656 Uiso 1.00 calc . . . H(30) H 0.8152 0.3620 -0.0147 0.0642 Uiso 1.00 calc . . . H(31) H 0.9981 0.5236 0.1363 0.0538 Uiso 1.00 calc . . . H(32) H 1.1170 0.5349 0.1842 0.0664 Uiso 1.00 calc . . . H(33) H 1.1836 0.4407 0.2211 0.0808 Uiso 1.00 calc . . . H(34) H 1.1316 0.3369 0.2152 0.0889 Uiso 1.00 calc . . . H(35) H 1.0123 0.3232 0.1683 0.0749 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 W 0.0471(2) 0.0319(2) 0.0442(2) -0.0053(2) -0.0054(2) 0.0016(2) Se(1) 0.0535(6) 0.0518(7) 0.0607(6) 0.0034(5) -0.0081(5) 0.0094(6) Se(2) 0.0755(7) 0.0395(6) 0.0576(6) -0.0141(6) 0.0020(6) 0.0067(5) Se(3) 0.0653(7) 0.0615(8) 0.0578(6) -0.0076(6) 0.0106(6) -0.0092(6) P 0.045(1) 0.030(1) 0.045(1) -0.005(1) 0.001(1) 0.007(1) C(1) 0.066(7) 0.056(8) 0.063(7) -0.013(6) -0.029(6) 0.007(6) C(2) 0.041(6) 0.066(8) 0.086(8) -0.002(6) -0.009(6) -0.019(8) C(3) 0.12(1) 0.14(2) 0.057(8) -0.10(1) -0.016(8) 0.010(10) C(4) 0.15(2) 0.039(8) 0.14(2) -0.040(9) -0.10(1) 0.024(9) C(5) 0.058(7) 0.08(1) 0.11(1) 0.014(8) -0.033(8) -0.053(9) C(6) 0.17(2) 0.14(2) 0.10(1) -0.07(1) -0.05(1) 0.06(1) C(7) 0.076(10) 0.19(2) 0.29(3) 0.06(1) -0.07(1) -0.15(2) C(8) 0.33(3) 0.54(6) 0.07(1) -0.37(4) 0.03(2) 0.00(2) C(9) 0.38(4) 0.05(1) 0.49(5) -0.06(2) -0.37(4) 0.07(2) C(10) 0.12(1) 0.29(3) 0.23(2) 0.08(2) -0.06(1) -0.22(2) C(11) 0.037(5) 0.027(5) 0.048(5) 0.002(4) 0.001(4) 0.008(4) C(12) 0.054(6) 0.037(6) 0.048(5) 0.000(5) 0.002(5) 0.012(5) C(13) 0.068(7) 0.064(8) 0.052(6) -0.005(6) -0.001(6) 0.019(6) C(14) 0.076(7) 0.023(6) 0.079(7) 0.008(5) 0.004(7) 0.012(6) C(15) 0.094(8) 0.040(7) 0.071(7) 0.019(6) 0.007(7) -0.016(6) C(16) 0.078(7) 0.049(7) 0.042(5) 0.007(6) 0.004(5) 0.007(5) C(17) 0.046(5) 0.031(5) 0.045(5) -0.005(5) 0.008(4) 0.006(4) C(18) 0.093(9) 0.085(10) 0.052(6) -0.036(8) -0.013(6) 0.009(7) C(19) 0.11(1) 0.09(1) 0.049(6) -0.043(9) -0.002(7) 0.023(7) C(20) 0.058(7) 0.061(8) 0.074(8) -0.009(6) 0.017(6) 0.035(7) C(21) 0.074(8) 0.063(8) 0.078(8) -0.035(7) 0.005(7) 0.011(7) C(22) 0.088(8) 0.063(8) 0.054(6) -0.035(7) -0.015(6) 0.014(6) C(23) 0.046(5) 0.021(5) 0.046(5) 0.008(4) -0.005(4) -0.001(4) C(24) 0.051(6) 0.030(6) 0.066(7) 0.002(5) 0.007(5) -0.001(5) C(25) 0.060(6) 0.036(6) 0.069(7) 0.000(5) 0.016(6) 0.003(5) C(26) 0.076(8) 0.051(7) 0.054(6) 0.001(6) 0.023(6) -0.004(6) C(27) 0.064(6) 0.052(6) 0.048(6) 0.007(6) -0.012(5) -0.002(5) C(28) 0.055(6) 0.047(6) 0.059(6) 0.013(6) 0.010(5) -0.003(6) C(29) 0.044(5) 0.040(6) 0.041(5) -0.003(5) -0.006(4) 0.006(5) C(30) 0.050(5) 0.039(6) 0.046(5) -0.006(5) -0.004(5) 0.007(5) C(31) 0.058(6) 0.047(7) 0.062(6) -0.021(6) 0.005(6) -0.013(6) C(32) 0.041(6) 0.09(1) 0.069(7) -0.010(7) -0.014(5) -0.004(7) C(33) 0.054(7) 0.079(10) 0.089(9) 0.014(7) -0.019(7) 0.008(8) C(34) 0.058(6) 0.048(7) 0.081(8) -0.013(6) -0.020(6) 0.013(6) #------------------------------------------------------------------------------ _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) + 0.00063|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 4341 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0568 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0580 _refine_ls_wR_factor_gt 0.0556 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.439 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -2.71 _refine_diff_density_max 1.82 #------------------------------------------------------------------------------ _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 W Se(1) 2.322(1) 1_555 1_555 yes W Se(2) 2.326(1) 1_555 1_555 yes W Se(3) 2.319(1) 1_555 1_555 yes W C(1) 2.424(10) 1_555 1_555 yes W C(2) 2.41(1) 1_555 1_555 yes W C(3) 2.41(1) 1_555 1_555 yes W C(4) 2.42(1) 1_555 1_555 yes W C(5) 2.42(1) 1_555 1_555 yes P C(11) 1.792(9) 1_555 1_555 yes P C(17) 1.807(9) 1_555 1_555 yes P C(23) 1.785(9) 1_555 1_555 yes P C(29) 1.795(9) 1_555 1_555 yes C(1) C(2) 1.36(2) 1_555 1_555 yes C(1) C(5) 1.34(2) 1_555 1_555 yes C(1) C(6) 1.51(2) 1_555 1_555 yes C(2) C(3) 1.40(2) 1_555 1_555 yes C(2) C(7) 1.50(2) 1_555 1_555 yes C(3) C(4) 1.40(2) 1_555 1_555 yes C(3) C(8) 1.49(2) 1_555 1_555 yes C(4) C(5) 1.37(2) 1_555 1_555 yes C(4) C(9) 1.47(2) 1_555 1_555 yes C(5) C(10) 1.53(2) 1_555 1_555 yes C(11) C(12) 1.40(1) 1_555 1_555 yes C(11) C(16) 1.37(1) 1_555 1_555 yes C(12) C(13) 1.37(1) 1_555 1_555 yes C(13) C(14) 1.38(1) 1_555 1_555 yes C(14) C(15) 1.38(2) 1_555 1_555 yes C(15) C(16) 1.39(1) 1_555 1_555 yes C(17) C(18) 1.37(1) 1_555 1_555 yes C(17) C(22) 1.36(1) 1_555 1_555 yes C(18) C(19) 1.38(2) 1_555 1_555 yes C(19) C(20) 1.34(2) 1_555 1_555 yes C(20) C(21) 1.34(2) 1_555 1_555 yes C(21) C(22) 1.37(1) 1_555 1_555 yes C(23) C(24) 1.42(1) 1_555 1_555 yes C(23) C(28) 1.38(1) 1_555 1_555 yes C(24) C(25) 1.35(1) 1_555 1_555 yes C(25) C(26) 1.37(2) 1_555 1_555 yes C(26) C(27) 1.38(1) 1_555 1_555 yes C(27) C(28) 1.37(1) 1_555 1_555 yes C(29) C(30) 1.39(1) 1_555 1_555 yes C(29) C(34) 1.37(1) 1_555 1_555 yes C(30) C(31) 1.37(1) 1_555 1_555 yes C(31) C(32) 1.39(2) 1_555 1_555 yes C(32) C(33) 1.34(2) 1_555 1_555 yes C(33) C(34) 1.38(1) 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Se(1) W Se(2) 105.42(4) 1_555 1_555 1_555 yes Se(1) W Se(3) 103.87(4) 1_555 1_555 1_555 yes Se(1) W C(1) 125.6(3) 1_555 1_555 1_555 yes Se(1) W C(2) 140.4(3) 1_555 1_555 1_555 yes Se(1) W C(3) 110.6(6) 1_555 1_555 1_555 yes Se(1) W C(4) 85.4(4) 1_555 1_555 1_555 yes Se(1) W C(5) 94.1(3) 1_555 1_555 1_555 yes Se(2) W Se(3) 104.25(4) 1_555 1_555 1_555 yes Se(2) W C(1) 85.6(3) 1_555 1_555 1_555 yes Se(2) W C(2) 103.9(3) 1_555 1_555 1_555 yes Se(2) W C(3) 137.5(4) 1_555 1_555 1_555 yes Se(2) W C(4) 134.0(5) 1_555 1_555 1_555 yes Se(2) W C(5) 101.2(4) 1_555 1_555 1_555 yes Se(3) W C(1) 125.1(3) 1_555 1_555 1_555 yes Se(3) W C(2) 93.9(3) 1_555 1_555 1_555 yes Se(3) W C(3) 88.3(4) 1_555 1_555 1_555 yes Se(3) W C(4) 116.5(6) 1_555 1_555 1_555 yes Se(3) W C(5) 143.4(3) 1_555 1_555 1_555 yes C(1) W C(2) 32.8(4) 1_555 1_555 1_555 yes C(1) W C(3) 55.3(4) 1_555 1_555 1_555 yes C(1) W C(4) 54.1(4) 1_555 1_555 1_555 yes C(1) W C(5) 32.2(4) 1_555 1_555 1_555 yes C(2) W C(3) 33.9(5) 1_555 1_555 1_555 yes C(2) W C(4) 55.1(5) 1_555 1_555 1_555 yes C(2) W C(5) 54.3(4) 1_555 1_555 1_555 yes C(3) W C(4) 33.7(5) 1_555 1_555 1_555 yes C(3) W C(5) 55.3(5) 1_555 1_555 1_555 yes C(4) W C(5) 32.8(5) 1_555 1_555 1_555 yes C(11) P C(17) 109.7(4) 1_555 1_555 1_555 yes C(11) P C(23) 109.0(4) 1_555 1_555 1_555 yes C(11) P C(29) 110.8(4) 1_555 1_555 1_555 yes C(17) P C(23) 112.3(4) 1_555 1_555 1_555 yes C(17) P C(29) 106.9(4) 1_555 1_555 1_555 yes C(23) P C(29) 108.1(4) 1_555 1_555 1_555 yes W C(1) C(2) 72.9(6) 1_555 1_555 1_555 yes W C(1) C(5) 73.6(6) 1_555 1_555 1_555 yes W C(1) C(6) 125.0(8) 1_555 1_555 1_555 yes C(2) C(1) C(5) 109(1) 1_555 1_555 1_555 yes C(2) C(1) C(6) 126(1) 1_555 1_555 1_555 yes C(5) C(1) C(6) 124(1) 1_555 1_555 1_555 yes W C(2) C(1) 74.3(6) 1_555 1_555 1_555 yes W C(2) C(3) 73.0(7) 1_555 1_555 1_555 yes W C(2) C(7) 122.7(9) 1_555 1_555 1_555 yes C(1) C(2) C(3) 108(1) 1_555 1_555 1_555 yes C(1) C(2) C(7) 125(1) 1_555 1_555 1_555 yes C(3) C(2) C(7) 126(1) 1_555 1_555 1_555 yes W C(3) C(2) 73.0(7) 1_555 1_555 1_555 yes W C(3) C(4) 73.7(8) 1_555 1_555 1_555 yes W C(3) C(8) 123.5(10) 1_555 1_555 1_555 yes C(2) C(3) C(4) 105(1) 1_555 1_555 1_555 yes C(2) C(3) C(8) 125(2) 1_555 1_555 1_555 yes C(4) C(3) C(8) 128(2) 1_555 1_555 1_555 yes W C(4) C(3) 72.6(8) 1_555 1_555 1_555 yes W C(4) C(5) 73.4(7) 1_555 1_555 1_555 yes W C(4) C(9) 126.1(10) 1_555 1_555 1_555 yes C(3) C(4) C(5) 108(1) 1_555 1_555 1_555 yes C(3) C(4) C(9) 124(2) 1_555 1_555 1_555 yes C(5) C(4) C(9) 126(2) 1_555 1_555 1_555 yes W C(5) C(1) 74.2(7) 1_555 1_555 1_555 yes W C(5) C(4) 73.8(8) 1_555 1_555 1_555 yes W C(5) C(10) 118.7(9) 1_555 1_555 1_555 yes C(1) C(5) C(4) 109(1) 1_555 1_555 1_555 yes C(1) C(5) C(10) 124(1) 1_555 1_555 1_555 yes C(4) C(5) C(10) 126(1) 1_555 1_555 1_555 yes C(1) C(6) H(1) 109(1) 1_555 1_555 1_555 no C(1) C(6) H(2) 109(1) 1_555 1_555 1_555 no C(1) C(6) H(3) 109(1) 1_555 1_555 1_555 no H(1) C(6) H(2) 109(1) 1_555 1_555 1_555 no H(1) C(6) H(3) 109(1) 1_555 1_555 1_555 no H(2) C(6) H(3) 109(1) 1_555 1_555 1_555 no C(2) C(7) H(4) 109(1) 1_555 1_555 1_555 no C(2) C(7) H(5) 109(1) 1_555 1_555 1_555 no C(2) C(7) H(6) 109(2) 1_555 1_555 1_555 no H(4) C(7) H(5) 109(2) 1_555 1_555 1_555 no H(4) C(7) H(6) 109(1) 1_555 1_555 1_555 no H(5) C(7) H(6) 109(1) 1_555 1_555 1_555 no C(3) C(8) H(7) 109(1) 1_555 1_555 1_555 no C(3) C(8) H(8) 109(1) 1_555 1_555 1_555 no C(3) C(8) H(9) 109(3) 1_555 1_555 1_555 no H(7) C(8) H(8) 109(3) 1_555 1_555 1_555 no H(7) C(8) H(9) 109(1) 1_555 1_555 1_555 no H(8) C(8) H(9) 109(2) 1_555 1_555 1_555 no C(4) C(9) H(10) 109(2) 1_555 1_555 1_555 no C(4) C(9) H(11) 109(1) 1_555 1_555 1_555 no C(4) C(9) H(12) 109(1) 1_555 1_555 1_555 no H(10) C(9) H(11) 109(2) 1_555 1_555 1_555 no H(10) C(9) H(12) 109(1) 1_555 1_555 1_555 no H(11) C(9) H(12) 109(3) 1_555 1_555 1_555 no C(5) C(10) H(13) 109(2) 1_555 1_555 1_555 no C(5) C(10) H(14) 109(1) 1_555 1_555 1_555 no C(5) C(10) H(15) 109(1) 1_555 1_555 1_555 no H(13) C(10) H(14) 109(1) 1_555 1_555 1_555 no H(13) C(10) H(15) 109(2) 1_555 1_555 1_555 no H(14) C(10) H(15) 109(2) 1_555 1_555 1_555 no P C(11) C(12) 119.7(7) 1_555 1_555 1_555 yes P C(11) C(16) 120.3(7) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.9(9) 1_555 1_555 1_555 yes C(11) C(12) C(13) 119.5(9) 1_555 1_555 1_555 yes C(11) C(12) H(16) 120.2(9) 1_555 1_555 1_555 no C(13) C(12) H(16) 120.2(9) 1_555 1_555 1_555 no C(12) C(13) C(14) 120.8(9) 1_555 1_555 1_555 yes C(12) C(13) H(17) 119(1) 1_555 1_555 1_555 no C(14) C(13) H(17) 119(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 119.8(9) 1_555 1_555 1_555 yes C(13) C(14) H(18) 120(1) 1_555 1_555 1_555 no C(15) C(14) H(18) 120(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 119.7(10) 1_555 1_555 1_555 yes C(14) C(15) H(19) 120(1) 1_555 1_555 1_555 no C(16) C(15) H(19) 120(1) 1_555 1_555 1_555 no C(11) C(16) C(15) 120.1(9) 1_555 1_555 1_555 yes C(11) C(16) H(20) 119(1) 1_555 1_555 1_555 no C(15) C(16) H(20) 119(1) 1_555 1_555 1_555 no P C(17) C(18) 118.8(8) 1_555 1_555 1_555 yes P C(17) C(22) 122.9(7) 1_555 1_555 1_555 yes C(18) C(17) C(22) 118.2(9) 1_555 1_555 1_555 yes C(17) C(18) C(19) 119(1) 1_555 1_555 1_555 yes C(17) C(18) H(21) 120(1) 1_555 1_555 1_555 no C(19) C(18) H(21) 120(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 121(1) 1_555 1_555 1_555 yes C(18) C(19) H(22) 119(1) 1_555 1_555 1_555 no C(20) C(19) H(22) 119(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 119(1) 1_555 1_555 1_555 yes C(19) C(20) H(23) 120(1) 1_555 1_555 1_555 no C(21) C(20) H(23) 120(1) 1_555 1_555 1_555 no C(20) C(21) C(22) 120(1) 1_555 1_555 1_555 yes C(20) C(21) H(24) 119(1) 1_555 1_555 1_555 no C(22) C(21) H(24) 119(1) 1_555 1_555 1_555 no C(17) C(22) C(21) 121(1) 1_555 1_555 1_555 yes C(17) C(22) H(25) 119(1) 1_555 1_555 1_555 no C(21) C(22) H(25) 119(1) 1_555 1_555 1_555 no P C(23) C(24) 120.0(7) 1_555 1_555 1_555 yes P C(23) C(28) 121.5(7) 1_555 1_555 1_555 yes C(24) C(23) C(28) 118.3(9) 1_555 1_555 1_555 yes C(23) C(24) C(25) 119.9(10) 1_555 1_555 1_555 yes C(23) C(24) H(26) 120.0(10) 1_555 1_555 1_555 no C(25) C(24) H(26) 120.0(10) 1_555 1_555 1_555 no C(24) C(25) C(26) 120.8(10) 1_555 1_555 1_555 yes C(24) C(25) H(27) 119(1) 1_555 1_555 1_555 no C(26) C(25) H(27) 119(1) 1_555 1_555 1_555 no C(25) C(26) C(27) 120.3(9) 1_555 1_555 1_555 yes C(25) C(26) H(28) 119(1) 1_555 1_555 1_555 no C(27) C(26) H(28) 119(1) 1_555 1_555 1_555 no C(26) C(27) C(28) 119.4(10) 1_555 1_555 1_555 yes C(26) C(27) H(29) 120(1) 1_555 1_555 1_555 no C(28) C(27) H(29) 120(1) 1_555 1_555 1_555 no C(23) C(28) C(27) 121.1(9) 1_555 1_555 1_555 yes C(23) C(28) H(30) 119.4(10) 1_555 1_555 1_555 no C(27) C(28) H(30) 119(1) 1_555 1_555 1_555 no P C(29) C(30) 120.2(7) 1_555 1_555 1_555 yes P C(29) C(34) 118.6(7) 1_555 1_555 1_555 yes C(30) C(29) C(34) 121.0(8) 1_555 1_555 1_555 yes C(29) C(30) C(31) 118.3(9) 1_555 1_555 1_555 yes C(29) C(30) H(31) 120.8(9) 1_555 1_555 1_555 no C(31) C(30) H(31) 120(1) 1_555 1_555 1_555 no C(30) C(31) C(32) 120.4(10) 1_555 1_555 1_555 yes C(30) C(31) H(32) 119(1) 1_555 1_555 1_555 no C(32) C(31) H(32) 119(1) 1_555 1_555 1_555 no C(31) C(32) C(33) 120.6(9) 1_555 1_555 1_555 yes C(31) C(32) H(33) 119(1) 1_555 1_555 1_555 no C(33) C(32) H(33) 119(1) 1_555 1_555 1_555 no C(32) C(33) C(34) 120(1) 1_555 1_555 1_555 yes C(32) C(33) H(34) 119(1) 1_555 1_555 1_555 no C(34) C(33) H(34) 119(1) 1_555 1_555 1_555 no C(29) C(34) C(33) 119(1) 1_555 1_555 1_555 yes C(29) C(34) H(35) 120.5(10) 1_555 1_555 1_555 no C(33) C(34) H(35) 120(1) 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 W C(1) C(2) C(3) -65.7(8) 1_555 1_555 1_555 1_555 yes W C(1) C(2) C(7) 119(1) 1_555 1_555 1_555 1_555 yes W C(1) C(5) C(4) 66.1(9) 1_555 1_555 1_555 1_555 yes W C(1) C(5) C(10) -114(1) 1_555 1_555 1_555 1_555 yes W C(2) C(1) C(5) 65.3(8) 1_555 1_555 1_555 1_555 yes W C(2) C(1) C(6) -121(1) 1_555 1_555 1_555 1_555 yes W C(2) C(3) C(4) -67.1(9) 1_555 1_555 1_555 1_555 yes W C(2) C(3) C(8) 119(1) 1_555 1_555 1_555 1_555 yes W C(3) C(2) C(1) 66.6(8) 1_555 1_555 1_555 1_555 yes W C(3) C(2) C(7) -118(1) 1_555 1_555 1_555 1_555 yes W C(3) C(4) C(5) -65.3(9) 1_555 1_555 1_555 1_555 yes W C(3) C(4) C(9) 122(1) 1_555 1_555 1_555 1_555 yes W C(4) C(3) C(2) 66.6(8) 1_555 1_555 1_555 1_555 yes W C(4) C(3) C(8) -120(1) 1_555 1_555 1_555 1_555 yes W C(4) C(5) C(1) -66.4(8) 1_555 1_555 1_555 1_555 yes W C(4) C(5) C(10) 113(1) 1_555 1_555 1_555 1_555 yes W C(5) C(1) C(2) -64.8(8) 1_555 1_555 1_555 1_555 yes W C(5) C(1) C(6) 121(1) 1_555 1_555 1_555 1_555 yes W C(5) C(4) C(3) 64.7(9) 1_555 1_555 1_555 1_555 yes W C(5) C(4) C(9) -123(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(1) C(2) 129.8(7) 1_555 1_555 1_555 1_555 yes Se(1) W C(1) C(5) 13(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(1) C(6) -107(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(2) C(1) -79.0(9) 1_555 1_555 1_555 1_555 yes Se(1) W C(2) C(3) 36(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(2) C(7) 159(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(3) C(2) -156.4(8) 1_555 1_555 1_555 1_555 yes Se(1) W C(3) C(4) -43(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(3) C(8) 81(2) 1_555 1_555 1_555 1_555 yes Se(1) W C(4) C(3) 139(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(4) C(5) -104(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(4) C(9) 18(2) 1_555 1_555 1_555 1_555 yes Se(1) W C(5) C(1) -169.2(8) 1_555 1_555 1_555 1_555 yes Se(1) W C(5) C(4) 74(1) 1_555 1_555 1_555 1_555 yes Se(1) W C(5) C(10) -48(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(1) C(2) -124.4(7) 1_555 1_555 1_555 1_555 yes Se(2) W C(1) C(5) 119.1(9) 1_555 1_555 1_555 1_555 yes Se(2) W C(1) C(6) -1(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(2) C(1) 58.0(7) 1_555 1_555 1_555 1_555 yes Se(2) W C(2) C(3) 173.1(9) 1_555 1_555 1_555 1_555 yes Se(2) W C(2) C(7) -63(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(3) C(2) -9(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(3) C(4) 102(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(3) C(8) -131(2) 1_555 1_555 1_555 1_555 yes Se(2) W C(4) C(3) -113(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(4) C(5) 2(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(4) C(9) 125(2) 1_555 1_555 1_555 1_555 yes Se(2) W C(5) C(1) -62.6(9) 1_555 1_555 1_555 1_555 yes Se(2) W C(5) C(4) -178(1) 1_555 1_555 1_555 1_555 yes Se(2) W C(5) C(10) 58(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(1) C(2) -20.0(9) 1_555 1_555 1_555 1_555 yes Se(3) W C(1) C(5) -136.5(8) 1_555 1_555 1_555 1_555 yes Se(3) W C(1) C(6) 102(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(2) C(1) 163.7(7) 1_555 1_555 1_555 1_555 yes Se(3) W C(2) C(3) -81.2(10) 1_555 1_555 1_555 1_555 yes Se(3) W C(2) C(7) 41(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(3) C(2) 99.5(9) 1_555 1_555 1_555 1_555 yes Se(3) W C(3) C(4) -148(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(3) C(8) -22(2) 1_555 1_555 1_555 1_555 yes Se(3) W C(4) C(3) 36(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(4) C(5) 151.9(9) 1_555 1_555 1_555 1_555 yes Se(3) W C(4) C(9) -84(2) 1_555 1_555 1_555 1_555 yes Se(3) W C(5) C(1) 70(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(5) C(4) -45(1) 1_555 1_555 1_555 1_555 yes Se(3) W C(5) C(10) -168(1) 1_555 1_555 1_555 1_555 yes P C(11) C(12) C(13) -178.9(8) 1_555 1_555 1_555 1_555 yes P C(11) C(16) C(15) 177.9(9) 1_555 1_555 1_555 1_555 yes P C(17) C(18) C(19) 176(1) 1_555 1_555 1_555 1_555 yes P C(17) C(22) C(21) -175.7(10) 1_555 1_555 1_555 1_555 yes P C(23) C(24) C(25) -176.5(8) 1_555 1_555 1_555 1_555 yes P C(23) C(28) C(27) 178.2(8) 1_555 1_555 1_555 1_555 yes P C(29) C(30) C(31) -174.5(7) 1_555 1_555 1_555 1_555 yes P C(29) C(34) C(33) 174.4(9) 1_555 1_555 1_555 1_555 yes C(1) W C(2) C(3) 115(1) 1_555 1_555 1_555 1_555 yes C(1) W C(2) C(7) -121(1) 1_555 1_555 1_555 1_555 yes C(1) W C(3) C(2) -36.6(7) 1_555 1_555 1_555 1_555 yes C(1) W C(3) C(4) 75.7(9) 1_555 1_555 1_555 1_555 yes C(1) W C(3) C(8) -158(2) 1_555 1_555 1_555 1_555 yes C(1) W C(4) C(3) -79.5(9) 1_555 1_555 1_555 1_555 yes C(1) W C(4) C(5) 36.3(7) 1_555 1_555 1_555 1_555 yes C(1) W C(4) C(9) 160(3) 1_555 1_555 1_555 1_555 yes C(1) W C(5) C(4) -115(1) 1_555 1_555 1_555 1_555 yes C(1) W C(5) C(10) 121(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(3) -115(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(4) -76.3(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(5) -35.9(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) -174(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(2) 36.6(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(3) 78.4(9) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(4) 115(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -1(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(9) 170(1) 1_555 1_555 1_555 1_555 yes C(2) W C(1) C(5) -116(1) 1_555 1_555 1_555 1_555 yes C(2) W C(1) C(6) 122(1) 1_555 1_555 1_555 1_555 yes C(2) W C(3) C(4) 112(1) 1_555 1_555 1_555 1_555 yes C(2) W C(3) C(8) -121(2) 1_555 1_555 1_555 1_555 yes C(2) W C(4) C(3) -39.0(8) 1_555 1_555 1_555 1_555 yes C(2) W C(4) C(5) 76.8(9) 1_555 1_555 1_555 1_555 yes C(2) W C(4) C(9) -159(3) 1_555 1_555 1_555 1_555 yes C(2) W C(5) C(4) -79(1) 1_555 1_555 1_555 1_555 yes C(2) W C(5) C(10) 157(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(3) 38.0(9) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(4) 79.5(10) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(5) 116(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 1(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(10) -179(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(4) -112(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(5) -76.0(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) -171(1) 1_555 1_555 1_555 1_555 yes C(3) W C(1) C(5) -78(1) 1_555 1_555 1_555 1_555 yes C(3) W C(1) C(6) 160(1) 1_555 1_555 1_555 1_555 yes C(3) W C(2) C(7) 123(1) 1_555 1_555 1_555 1_555 yes C(3) W C(4) C(5) 115(1) 1_555 1_555 1_555 1_555 yes C(3) W C(4) C(9) -120(3) 1_555 1_555 1_555 1_555 yes C(3) W C(5) C(4) -37.4(9) 1_555 1_555 1_555 1_555 yes C(3) W C(5) C(10) -160(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(4) 38.7(9) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(5) 79.2(10) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 0(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 173(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) W C(5) -115(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) 178(1) 1_555 1_555 1_555 1_555 yes C(4) W C(1) C(5) -37.0(9) 1_555 1_555 1_555 1_555 yes C(4) W C(1) C(6) -158(1) 1_555 1_555 1_555 1_555 yes C(4) W C(2) C(7) 161(1) 1_555 1_555 1_555 1_555 yes C(4) W C(3) C(8) 125(3) 1_555 1_555 1_555 1_555 yes C(4) W C(5) C(10) -123(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) W C(5) 36.4(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 174(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) -172(1) 1_555 1_555 1_555 1_555 yes C(5) W C(1) C(6) -121(1) 1_555 1_555 1_555 1_555 yes C(5) W C(2) C(7) -157(1) 1_555 1_555 1_555 1_555 yes C(5) W C(3) C(8) 162(2) 1_555 1_555 1_555 1_555 yes C(5) W C(4) C(9) 123(3) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(7) -175(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 174(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) -2(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(5) C(10) 7(1) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) 0(2) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(4) C(9) 2(2) 1_555 1_555 1_555 1_555 yes C(9) C(4) C(5) C(10) -9(2) 1_555 1_555 1_555 1_555 yes C(11) P C(17) C(18) -85(1) 1_555 1_555 1_555 1_555 yes C(11) P C(17) C(22) 91.2(10) 1_555 1_555 1_555 1_555 yes C(11) P C(23) C(24) 113.4(8) 1_555 1_555 1_555 1_555 yes C(11) P C(23) C(28) -62.4(9) 1_555 1_555 1_555 1_555 yes C(11) P C(29) C(30) -15.0(9) 1_555 1_555 1_555 1_555 yes C(11) P C(29) C(34) 169.7(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0(1) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 1(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P C(17) -132.9(7) 1_555 1_555 1_555 1_555 yes C(12) C(11) P C(23) -9.6(9) 1_555 1_555 1_555 1_555 yes C(12) C(11) P C(29) 109.2(8) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -1(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -1(1) 1_555 1_555 1_555 1_555 yes C(16) C(11) P C(17) 47.7(9) 1_555 1_555 1_555 1_555 yes C(16) C(11) P C(23) 171.1(8) 1_555 1_555 1_555 1_555 yes C(16) C(11) P C(29) -70.1(9) 1_555 1_555 1_555 1_555 yes C(17) P C(23) C(24) -124.7(8) 1_555 1_555 1_555 1_555 yes C(17) P C(23) C(28) 59.4(9) 1_555 1_555 1_555 1_555 yes C(17) P C(29) C(30) -134.6(8) 1_555 1_555 1_555 1_555 yes C(17) P C(29) C(34) 50.2(10) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 0(2) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) 0(2) 1_555 1_555 1_555 1_555 yes C(18) C(17) P C(23) 153.4(9) 1_555 1_555 1_555 1_555 yes C(18) C(17) P C(29) 35(1) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 0(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 0(2) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) 0(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 0(2) 1_555 1_555 1_555 1_555 yes C(22) C(17) P C(23) -30(1) 1_555 1_555 1_555 1_555 yes C(22) C(17) P C(29) -148.6(9) 1_555 1_555 1_555 1_555 yes C(23) P C(29) C(30) 104.4(8) 1_555 1_555 1_555 1_555 yes C(23) P C(29) C(34) -70.9(9) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) -1(1) 1_555 1_555 1_555 1_555 yes C(23) C(28) C(27) C(26) -2(1) 1_555 1_555 1_555 1_555 yes C(24) C(23) P C(29) -7.1(9) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(28) C(27) 2(1) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 1(1) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) 0(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 0(1) 1_555 1_555 1_555 1_555 yes C(28) C(23) P C(29) 177.1(8) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 0(1) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) 0(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) 0(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -1(1) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 1(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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(27) 3.50(1) 1_555 2_455 ? Se(1) C(28) 3.58(1) 1_555 2_455 ? C(8) C(31) 3.39(2) 1_555 3_645 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Kazuyuki Tatsumi' _publ_contact_author_address ; Research Center for Materials Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan ; _publ_contact_author_email ' i45100a@nucc.ccnagoya-u.ac.jp ' _publ_contact_author_fax ' 81-52-789-2474 ' _publ_contact_author_phone ' 81-52-789-2943 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Chem. Commun.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #===END data_Cp*W(SetBu)(CNtBu)3 #(3) #------------------------------------------------------------------------------ _audit_creation_date 'Sat Apr 15 23:48:40 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 704.55 _chemical_formula_analytical ? _chemical_formula_sum 'C29 H51 N3 Se W ' _chemical_formula_moiety 'C29 H51 N3 Se W ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.7349(8) _cell_length_b 18.9776(5) _cell_length_c 17.4477(3) _cell_angle_alpha 90 _cell_angle_beta 97.1791(7) _cell_angle_gamma 90 _cell_volume 3198.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416.00 _exptl_absorpt_coefficient_mu 4.774 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku unknown' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 7986 _reflns_number_total 7986 _reflns_number_gt 5222 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.080 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'W' 'W' -0.849 6.872 ;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) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; '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) ; #------------------------------------------------------------------------------ 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 W W 0.08042(3) 0.24728(2) 0.00858(1) 0.02122(7) Uani 1.00 d . . . Se Se 0.13205(8) 0.30474(4) -0.12180(4) 0.0282(2) Uani 1.00 d . . . N(1) N 0.1727(7) 0.1193(3) -0.0931(3) 0.030(2) Uani 1.00 d . . . N(2) N 0.1789(7) 0.1219(4) 0.1240(4) 0.042(2) Uani 1.00 d . . . N(3) N 0.3581(7) 0.3123(4) 0.0947(3) 0.037(2) Uani 1.00 d . . . C(1) C -0.0484(8) 0.3330(4) 0.0736(4) 0.028(2) Uani 1.00 d . . . C(2) C -0.0600(7) 0.2643(3) 0.1043(4) 0.025(2) Uani 1.00 d . . . C(3) C -0.1305(8) 0.2203(4) 0.0451(4) 0.030(2) Uani 1.00 d . . . C(4) C -0.1588(8) 0.2622(4) -0.0233(4) 0.032(2) Uani 1.00 d . . . C(5) C -0.1126(7) 0.3324(4) -0.0041(4) 0.026(2) Uani 1.00 d . . . C(6) C 0.0090(9) 0.3965(4) 0.1174(5) 0.036(2) Uani 1.00 d . . . C(7) C -0.0282(9) 0.2455(4) 0.1877(4) 0.039(2) Uani 1.00 d . . . C(8) C -0.1821(9) 0.1473(5) 0.0554(5) 0.043(2) Uani 1.00 d . . . C(9) C -0.2436(9) 0.2404(5) -0.0976(5) 0.045(2) Uani 1.00 d . . . C(10) C -0.1393(9) 0.3959(5) -0.0555(5) 0.042(2) Uani 1.00 d . . . C(11) C 0.2712(8) 0.3841(4) -0.1142(4) 0.032(2) Uani 1.00 d . . . C(12) C 0.4166(8) 0.3526(5) -0.0996(5) 0.038(2) Uani 1.00 d . . . C(13) C 0.2520(9) 0.4182(5) -0.1947(5) 0.045(2) Uani 1.00 d . . . C(14) C 0.2439(9) 0.4377(4) -0.0526(5) 0.042(2) Uani 1.00 d . . . C(15) C 0.1379(7) 0.1697(4) -0.0567(4) 0.025(2) Uani 1.00 d . . . C(16) C 0.3146(8) 0.0946(4) -0.1024(4) 0.028(2) Uani 1.00 d . . . C(17) C 0.419(1) 0.1202(6) -0.0372(6) 0.060(3) Uani 1.00 d . . . C(18) C 0.310(1) 0.0154(5) -0.1013(7) 0.062(3) Uani 1.00 d . . . C(19) C 0.351(1) 0.1205(7) -0.1779(6) 0.070(4) Uani 1.00 d . . . C(20) C 0.1463(7) 0.1672(4) 0.0820(4) 0.023(2) Uani 1.00 d . . . C(21) C 0.2174(9) 0.0609(4) 0.1725(4) 0.039(2) Uani 1.00 d . . . C(22) C 0.369(1) 0.0703(8) 0.2055(8) 0.086(5) Uani 1.00 d . . . C(23) C 0.132(1) 0.0614(6) 0.2393(5) 0.063(3) Uani 1.00 d . . . C(24) C 0.190(2) -0.0038(6) 0.1256(8) 0.120(6) Uani 1.00 d . . . C(25) C 0.2616(8) 0.2872(4) 0.0603(4) 0.027(2) Uani 1.00 d . . . C(26) C 0.4787(8) 0.3272(5) 0.1519(4) 0.040(2) Uani 1.00 d . . . C(27) C 0.430(1) 0.3356(7) 0.2300(5) 0.065(3) Uani 1.00 d . . . C(28) C 0.546(2) 0.392(1) 0.1255(8) 0.135(7) Uani 1.00 d . . . C(29) C 0.576(1) 0.2654(10) 0.1524(8) 0.107(6) Uani 1.00 d . . . H(1) H 0.0470 0.3827 0.1693 0.0437 Uiso 1.00 calc . . . H(2) H 0.0814 0.4173 0.0912 0.0437 Uiso 1.00 calc . . . H(3) H -0.0644 0.4307 0.1201 0.0437 Uiso 1.00 calc . . . H(4) H -0.0859 0.2732 0.2177 0.0463 Uiso 1.00 calc . . . H(5) H -0.0465 0.1957 0.1945 0.0463 Uiso 1.00 calc . . . H(6) H 0.0685 0.2552 0.2050 0.0463 Uiso 1.00 calc . . . H(7) H -0.2826 0.1474 0.0487 0.0518 Uiso 1.00 calc . . . H(8) H -0.1492 0.1164 0.0173 0.0518 Uiso 1.00 calc . . . H(9) H -0.1482 0.1307 0.1069 0.0518 Uiso 1.00 calc . . . H(10) H -0.3310 0.2657 -0.1034 0.0537 Uiso 1.00 calc . . . H(11) H -0.1934 0.2514 -0.1407 0.0537 Uiso 1.00 calc . . . H(12) H -0.2613 0.1902 -0.0966 0.0537 Uiso 1.00 calc . . . H(13) H -0.0521 0.4187 -0.0616 0.0504 Uiso 1.00 calc . . . H(14) H -0.1844 0.3813 -0.1057 0.0504 Uiso 1.00 calc . . . H(15) H -0.1986 0.4287 -0.0324 0.0504 Uiso 1.00 calc . . . H(16) H 0.4299 0.3309 -0.0489 0.0458 Uiso 1.00 calc . . . H(17) H 0.4274 0.3173 -0.1386 0.0458 Uiso 1.00 calc . . . H(18) H 0.4847 0.3896 -0.1021 0.0458 Uiso 1.00 calc . . . H(19) H 0.3194 0.4556 -0.1965 0.0535 Uiso 1.00 calc . . . H(20) H 0.2650 0.3829 -0.2333 0.0535 Uiso 1.00 calc . . . H(21) H 0.1593 0.4376 -0.2049 0.0535 Uiso 1.00 calc . . . H(22) H 0.2570 0.4154 -0.0022 0.0506 Uiso 1.00 calc . . . H(23) H 0.3078 0.4768 -0.0533 0.0506 Uiso 1.00 calc . . . H(24) H 0.1496 0.4548 -0.0632 0.0506 Uiso 1.00 calc . . . H(25) H 0.3922 0.1044 0.0117 0.0716 Uiso 1.00 calc . . . H(26) H 0.5096 0.1014 -0.0434 0.0716 Uiso 1.00 calc . . . H(27) H 0.4225 0.1713 -0.0378 0.0716 Uiso 1.00 calc . . . H(28) H 0.2825 -0.0003 -0.0524 0.0740 Uiso 1.00 calc . . . H(29) H 0.2428 -0.0011 -0.1433 0.0740 Uiso 1.00 calc . . . H(30) H 0.4004 -0.0033 -0.1073 0.0740 Uiso 1.00 calc . . . H(31) H 0.4431 0.1049 -0.1848 0.0846 Uiso 1.00 calc . . . H(32) H 0.2849 0.1018 -0.2193 0.0846 Uiso 1.00 calc . . . H(33) H 0.3471 0.1715 -0.1789 0.0846 Uiso 1.00 calc . . . H(34) H 0.3985 0.0305 0.2384 0.1029 Uiso 1.00 calc . . . H(35) H 0.4255 0.0729 0.1636 0.1029 Uiso 1.00 calc . . . H(36) H 0.3795 0.1134 0.2356 0.1029 Uiso 1.00 calc . . . H(37) H 0.1523 0.1038 0.2696 0.0757 Uiso 1.00 calc . . . H(38) H 0.0346 0.0602 0.2195 0.0757 Uiso 1.00 calc . . . H(39) H 0.1553 0.0204 0.2715 0.0757 Uiso 1.00 calc . . . H(40) H 0.0925 -0.0060 0.1058 0.1444 Uiso 1.00 calc . . . H(41) H 0.2446 -0.0029 0.0827 0.1444 Uiso 1.00 calc . . . H(42) H 0.2151 -0.0448 0.1574 0.1444 Uiso 1.00 calc . . . H(43) H 0.5085 0.3444 0.2686 0.0785 Uiso 1.00 calc . . . H(44) H 0.3658 0.3749 0.2286 0.0785 Uiso 1.00 calc . . . H(45) H 0.3832 0.2928 0.2430 0.0785 Uiso 1.00 calc . . . H(46) H 0.6264 0.4037 0.1618 0.1621 Uiso 1.00 calc . . . H(47) H 0.5740 0.3841 0.0748 0.1621 Uiso 1.00 calc . . . H(48) H 0.4805 0.4310 0.1227 0.1621 Uiso 1.00 calc . . . H(49) H 0.5296 0.2230 0.1666 0.1287 Uiso 1.00 calc . . . H(50) H 0.6043 0.2596 0.1014 0.1287 Uiso 1.00 calc . . . H(51) H 0.6571 0.2739 0.1896 0.1287 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 W 0.0192(1) 0.0222(1) 0.0228(1) 0.0033(1) 0.00499(9) 0.0007(1) Se 0.0316(4) 0.0278(4) 0.0258(3) 0.0009(3) 0.0050(3) 0.0026(3) N(1) 0.033(4) 0.021(3) 0.036(3) 0.000(3) 0.002(3) -0.004(3) N(2) 0.042(4) 0.047(4) 0.041(4) 0.023(3) 0.019(3) 0.020(3) N(3) 0.036(4) 0.042(4) 0.033(3) -0.020(3) 0.010(3) -0.004(3) C(1) 0.025(4) 0.029(4) 0.031(4) 0.004(3) 0.005(3) -0.002(3) C(2) 0.025(4) 0.023(4) 0.028(3) 0.004(3) 0.009(3) -0.002(3) C(3) 0.022(4) 0.025(4) 0.043(4) 0.003(3) 0.010(3) 0.000(3) C(4) 0.021(4) 0.040(4) 0.033(4) 0.014(3) 0.003(3) -0.004(3) C(5) 0.018(4) 0.026(4) 0.036(4) 0.006(3) 0.008(3) 0.000(3) C(6) 0.038(5) 0.028(4) 0.044(4) 0.007(3) 0.008(3) -0.008(3) C(7) 0.046(5) 0.042(5) 0.030(4) 0.011(4) 0.017(3) 0.007(3) C(8) 0.027(4) 0.037(5) 0.067(6) -0.006(4) 0.013(4) -0.007(4) C(9) 0.035(5) 0.056(6) 0.041(4) 0.013(4) -0.007(3) -0.014(4) C(10) 0.037(5) 0.038(5) 0.052(5) 0.013(4) 0.007(4) 0.010(4) C(11) 0.031(4) 0.033(4) 0.033(4) 0.002(3) 0.010(3) 0.005(3) C(12) 0.030(4) 0.041(5) 0.045(4) 0.003(4) 0.013(3) 0.006(4) C(13) 0.040(5) 0.049(5) 0.044(4) -0.008(4) 0.005(4) 0.025(4) C(14) 0.048(5) 0.021(4) 0.060(5) -0.003(4) 0.019(4) -0.005(4) C(15) 0.025(4) 0.026(4) 0.023(3) 0.003(3) 0.002(3) -0.001(3) C(16) 0.030(4) 0.025(3) 0.032(4) 0.005(3) 0.011(3) -0.001(3) C(17) 0.038(6) 0.064(7) 0.075(6) 0.022(5) -0.002(5) -0.025(5) C(18) 0.072(8) 0.035(5) 0.082(7) 0.007(5) 0.029(6) -0.004(5) C(19) 0.058(7) 0.101(10) 0.056(6) 0.039(6) 0.023(5) 0.036(6) C(20) 0.020(4) 0.029(4) 0.022(3) 0.006(3) 0.006(2) 0.000(3) C(21) 0.050(5) 0.033(4) 0.036(4) 0.010(4) 0.013(4) 0.015(3) C(22) 0.059(8) 0.10(1) 0.092(9) 0.023(7) -0.003(6) 0.033(8) C(23) 0.087(8) 0.064(7) 0.043(5) 0.023(6) 0.026(5) 0.021(5) C(24) 0.26(2) 0.031(6) 0.079(9) 0.000(9) 0.06(1) -0.005(6) C(25) 0.031(4) 0.026(4) 0.027(3) 0.002(3) 0.010(3) 0.004(3) C(26) 0.031(5) 0.052(5) 0.033(4) -0.011(4) -0.010(3) -0.006(4) C(27) 0.065(7) 0.092(9) 0.036(5) 0.007(6) -0.002(4) -0.023(5) C(28) 0.14(1) 0.16(2) 0.089(9) -0.12(1) -0.035(9) 0.023(10) C(29) 0.065(9) 0.17(2) 0.078(8) 0.052(9) -0.023(7) -0.048(9) #------------------------------------------------------------------------------ _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) + 0.00051|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 7147 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0635 _refine_ls_wR_factor_gt 0.0597 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.472 _refine_ls_shift/su_max 0.0120 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_min -0.91 _refine_diff_density_max 2.07 #------------------------------------------------------------------------------ _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 W Se 2.6271(7) 1_555 1_555 yes W C(1) 2.421(7) 1_555 1_555 yes W C(2) 2.309(7) 1_555 1_555 yes W C(3) 2.283(7) 1_555 1_555 yes W C(4) 2.342(7) 1_555 1_555 yes W C(5) 2.467(7) 1_555 1_555 yes W C(15) 1.984(7) 1_555 1_555 yes W C(20) 2.039(7) 1_555 1_555 yes W C(25) 2.025(8) 1_555 1_555 yes Se C(11) 2.019(8) 1_555 1_555 yes N(1) C(15) 1.220(9) 1_555 1_555 yes N(1) C(16) 1.486(9) 1_555 1_555 yes N(2) C(20) 1.148(9) 1_555 1_555 yes N(2) C(21) 1.455(9) 1_555 1_555 yes N(3) C(25) 1.153(9) 1_555 1_555 yes N(3) C(26) 1.469(9) 1_555 1_555 yes C(1) C(2) 1.419(9) 1_555 1_555 yes C(1) C(5) 1.421(9) 1_555 1_555 yes C(1) C(6) 1.50(1) 1_555 1_555 yes C(2) C(3) 1.43(1) 1_555 1_555 yes C(2) C(7) 1.49(1) 1_555 1_555 yes C(3) C(4) 1.43(1) 1_555 1_555 yes C(3) C(8) 1.49(1) 1_555 1_555 yes C(4) C(5) 1.43(1) 1_555 1_555 yes C(4) C(9) 1.51(1) 1_555 1_555 yes C(5) C(10) 1.51(1) 1_555 1_555 yes C(11) C(12) 1.53(1) 1_555 1_555 yes C(11) C(13) 1.54(1) 1_555 1_555 yes C(11) C(14) 1.53(1) 1_555 1_555 yes C(16) C(17) 1.51(1) 1_555 1_555 yes C(16) C(18) 1.50(1) 1_555 1_555 yes C(16) C(19) 1.49(1) 1_555 1_555 yes C(21) C(22) 1.53(1) 1_555 1_555 yes C(21) C(23) 1.51(1) 1_555 1_555 yes C(21) C(24) 1.48(1) 1_555 1_555 yes C(26) C(27) 1.51(1) 1_555 1_555 yes C(26) C(28) 1.50(2) 1_555 1_555 yes C(26) C(29) 1.51(2) 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Se W C(1) 107.1(2) 1_555 1_555 1_555 yes Se W C(2) 139.7(2) 1_555 1_555 1_555 yes Se W C(3) 127.6(2) 1_555 1_555 1_555 yes Se W C(4) 92.1(2) 1_555 1_555 1_555 yes Se W C(5) 82.9(2) 1_555 1_555 1_555 yes Se W C(15) 73.3(2) 1_555 1_555 1_555 yes Se W C(20) 140.7(2) 1_555 1_555 1_555 yes Se W C(25) 88.9(2) 1_555 1_555 1_555 yes C(1) W C(2) 34.8(2) 1_555 1_555 1_555 yes C(1) W C(3) 58.9(3) 1_555 1_555 1_555 yes C(1) W C(4) 58.2(2) 1_555 1_555 1_555 yes C(1) W C(5) 33.8(2) 1_555 1_555 1_555 yes C(1) W C(15) 165.3(3) 1_555 1_555 1_555 yes C(1) W C(20) 110.3(2) 1_555 1_555 1_555 yes C(1) W C(25) 90.8(3) 1_555 1_555 1_555 yes C(2) W C(3) 36.4(3) 1_555 1_555 1_555 yes C(2) W C(4) 59.6(3) 1_555 1_555 1_555 yes C(2) W C(5) 57.3(2) 1_555 1_555 1_555 yes C(2) W C(15) 138.9(3) 1_555 1_555 1_555 yes C(2) W C(20) 79.5(2) 1_555 1_555 1_555 yes C(2) W C(25) 100.8(3) 1_555 1_555 1_555 yes C(3) W C(4) 36.0(3) 1_555 1_555 1_555 yes C(3) W C(5) 58.0(2) 1_555 1_555 1_555 yes C(3) W C(15) 108.8(3) 1_555 1_555 1_555 yes C(3) W C(20) 83.2(3) 1_555 1_555 1_555 yes C(3) W C(25) 136.4(3) 1_555 1_555 1_555 yes C(4) W C(5) 34.5(2) 1_555 1_555 1_555 yes C(4) W C(15) 107.3(3) 1_555 1_555 1_555 yes C(4) W C(20) 117.7(3) 1_555 1_555 1_555 yes C(4) W C(25) 147.7(3) 1_555 1_555 1_555 yes C(5) W C(15) 134.5(2) 1_555 1_555 1_555 yes C(5) W C(20) 136.1(2) 1_555 1_555 1_555 yes C(5) W C(25) 114.0(3) 1_555 1_555 1_555 yes C(15) W C(20) 73.6(3) 1_555 1_555 1_555 yes C(15) W C(25) 103.9(3) 1_555 1_555 1_555 yes C(20) W C(25) 79.1(3) 1_555 1_555 1_555 yes W Se C(11) 116.9(2) 1_555 1_555 1_555 yes C(15) N(1) C(16) 128.7(6) 1_555 1_555 1_555 yes C(20) N(2) C(21) 175.8(8) 1_555 1_555 1_555 yes C(25) N(3) C(26) 164.3(7) 1_555 1_555 1_555 yes W C(1) C(2) 68.3(4) 1_555 1_555 1_555 yes W C(1) C(5) 74.9(4) 1_555 1_555 1_555 yes W C(1) C(6) 126.8(5) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.8(6) 1_555 1_555 1_555 yes C(2) C(1) C(6) 126.2(6) 1_555 1_555 1_555 yes C(5) C(1) C(6) 125.8(6) 1_555 1_555 1_555 yes W C(2) C(1) 76.9(4) 1_555 1_555 1_555 yes W C(2) C(3) 70.8(4) 1_555 1_555 1_555 yes W C(2) C(7) 127.0(5) 1_555 1_555 1_555 yes C(1) C(2) C(3) 108.5(6) 1_555 1_555 1_555 yes C(1) C(2) C(7) 124.8(6) 1_555 1_555 1_555 yes C(3) C(2) C(7) 125.8(7) 1_555 1_555 1_555 yes W C(3) C(2) 72.8(4) 1_555 1_555 1_555 yes W C(3) C(4) 74.3(4) 1_555 1_555 1_555 yes W C(3) C(8) 124.8(5) 1_555 1_555 1_555 yes C(2) C(3) C(4) 107.5(6) 1_555 1_555 1_555 yes C(2) C(3) C(8) 126.2(7) 1_555 1_555 1_555 yes C(4) C(3) C(8) 125.7(7) 1_555 1_555 1_555 yes W C(4) C(3) 69.7(4) 1_555 1_555 1_555 yes W C(4) C(5) 77.5(4) 1_555 1_555 1_555 yes W C(4) C(9) 126.4(5) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.5(6) 1_555 1_555 1_555 yes C(3) C(4) C(9) 126.4(7) 1_555 1_555 1_555 yes C(5) C(4) C(9) 125.3(7) 1_555 1_555 1_555 yes W C(5) C(1) 71.4(4) 1_555 1_555 1_555 yes W C(5) C(4) 68.0(4) 1_555 1_555 1_555 yes W C(5) C(10) 130.6(5) 1_555 1_555 1_555 yes C(1) C(5) C(4) 108.5(6) 1_555 1_555 1_555 yes C(1) C(5) C(10) 125.8(7) 1_555 1_555 1_555 yes C(4) C(5) C(10) 125.4(7) 1_555 1_555 1_555 yes C(1) C(6) H(1) 109.5(7) 1_555 1_555 1_555 no C(1) C(6) H(2) 109.5(7) 1_555 1_555 1_555 no C(1) C(6) H(3) 109.5(7) 1_555 1_555 1_555 no H(1) C(6) H(2) 109.5(8) 1_555 1_555 1_555 no H(1) C(6) H(3) 109.5(7) 1_555 1_555 1_555 no H(2) C(6) H(3) 109.5(8) 1_555 1_555 1_555 no C(2) C(7) H(4) 109.5(7) 1_555 1_555 1_555 no C(2) C(7) H(5) 109.5(7) 1_555 1_555 1_555 no C(2) C(7) H(6) 109.5(7) 1_555 1_555 1_555 no H(4) C(7) H(5) 109.5(7) 1_555 1_555 1_555 no H(4) C(7) H(6) 109.5(8) 1_555 1_555 1_555 no H(5) C(7) H(6) 109.5(8) 1_555 1_555 1_555 no C(3) C(8) H(7) 109.5(8) 1_555 1_555 1_555 no C(3) C(8) H(8) 109.5(7) 1_555 1_555 1_555 no C(3) C(8) H(9) 109.5(8) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(8) 1_555 1_555 1_555 no H(7) C(8) H(9) 109.5(8) 1_555 1_555 1_555 no H(8) C(8) H(9) 109.5(9) 1_555 1_555 1_555 no C(4) C(9) H(10) 109.5(7) 1_555 1_555 1_555 no C(4) C(9) H(11) 109.5(8) 1_555 1_555 1_555 no C(4) C(9) H(12) 109.5(8) 1_555 1_555 1_555 no H(10) C(9) H(11) 109.5(9) 1_555 1_555 1_555 no H(10) C(9) H(12) 109.5(9) 1_555 1_555 1_555 no H(11) C(9) H(12) 109.5(8) 1_555 1_555 1_555 no C(5) C(10) H(13) 109.5(7) 1_555 1_555 1_555 no C(5) C(10) H(14) 109.5(8) 1_555 1_555 1_555 no C(5) C(10) H(15) 109.5(7) 1_555 1_555 1_555 no H(13) C(10) H(14) 109.5(8) 1_555 1_555 1_555 no H(13) C(10) H(15) 109.5(9) 1_555 1_555 1_555 no H(14) C(10) H(15) 109.5(8) 1_555 1_555 1_555 no Se C(11) C(12) 108.6(5) 1_555 1_555 1_555 yes Se C(11) C(13) 104.5(5) 1_555 1_555 1_555 yes Se C(11) C(14) 111.6(5) 1_555 1_555 1_555 yes C(12) C(11) C(13) 108.8(6) 1_555 1_555 1_555 yes C(12) C(11) C(14) 112.5(7) 1_555 1_555 1_555 yes C(13) C(11) C(14) 110.6(7) 1_555 1_555 1_555 yes C(11) C(12) H(16) 109.5(7) 1_555 1_555 1_555 no C(11) C(12) H(17) 109.5(7) 1_555 1_555 1_555 no C(11) C(12) H(18) 109.5(7) 1_555 1_555 1_555 no H(16) C(12) H(17) 109.5(8) 1_555 1_555 1_555 no H(16) C(12) H(18) 109.5(8) 1_555 1_555 1_555 no H(17) C(12) H(18) 109.5(7) 1_555 1_555 1_555 no C(11) C(13) H(19) 109.5(7) 1_555 1_555 1_555 no C(11) C(13) H(20) 109.5(7) 1_555 1_555 1_555 no C(11) C(13) H(21) 109.5(7) 1_555 1_555 1_555 no H(19) C(13) H(20) 109.5(8) 1_555 1_555 1_555 no H(19) C(13) H(21) 109.5(9) 1_555 1_555 1_555 no H(20) C(13) H(21) 109.5(9) 1_555 1_555 1_555 no C(11) C(14) H(22) 109.5(7) 1_555 1_555 1_555 no C(11) C(14) H(23) 109.5(7) 1_555 1_555 1_555 no C(11) C(14) H(24) 109.5(8) 1_555 1_555 1_555 no H(22) C(14) H(23) 109.5(9) 1_555 1_555 1_555 no H(22) C(14) H(24) 109.5(8) 1_555 1_555 1_555 no H(23) C(14) H(24) 109.5(8) 1_555 1_555 1_555 no W C(15) N(1) 176.1(6) 1_555 1_555 1_555 yes N(1) C(16) C(17) 111.4(6) 1_555 1_555 1_555 yes N(1) C(16) C(18) 106.3(7) 1_555 1_555 1_555 yes N(1) C(16) C(19) 108.6(6) 1_555 1_555 1_555 yes C(17) C(16) C(18) 109.3(8) 1_555 1_555 1_555 yes C(17) C(16) C(19) 110.6(8) 1_555 1_555 1_555 yes C(18) C(16) C(19) 110.6(8) 1_555 1_555 1_555 yes C(16) C(17) H(25) 109.5(9) 1_555 1_555 1_555 no C(16) C(17) H(26) 109.5(8) 1_555 1_555 1_555 no C(16) C(17) H(27) 109.5(9) 1_555 1_555 1_555 no H(25) C(17) H(26) 109(1) 1_555 1_555 1_555 no H(25) C(17) H(27) 109.5(9) 1_555 1_555 1_555 no H(26) C(17) H(27) 109(1) 1_555 1_555 1_555 no C(16) C(18) H(28) 109.5(8) 1_555 1_555 1_555 no C(16) C(18) H(29) 109.5(9) 1_555 1_555 1_555 no C(16) C(18) H(30) 109.5(9) 1_555 1_555 1_555 no H(28) C(18) H(29) 109(1) 1_555 1_555 1_555 no H(28) C(18) H(30) 109(1) 1_555 1_555 1_555 no H(29) C(18) H(30) 109.5(10) 1_555 1_555 1_555 no C(16) C(19) H(31) 109.5(8) 1_555 1_555 1_555 no C(16) C(19) H(32) 109(1) 1_555 1_555 1_555 no C(16) C(19) H(33) 109.5(9) 1_555 1_555 1_555 no H(31) C(19) H(32) 109(1) 1_555 1_555 1_555 no H(31) C(19) H(33) 109(1) 1_555 1_555 1_555 no H(32) C(19) H(33) 109.5(9) 1_555 1_555 1_555 no W C(20) N(2) 177.7(6) 1_555 1_555 1_555 yes N(2) C(21) C(22) 107.1(8) 1_555 1_555 1_555 yes N(2) C(21) C(23) 108.5(7) 1_555 1_555 1_555 yes N(2) C(21) C(24) 108.8(8) 1_555 1_555 1_555 yes C(22) C(21) C(23) 107.8(8) 1_555 1_555 1_555 yes C(22) C(21) C(24) 113(1) 1_555 1_555 1_555 yes C(23) C(21) C(24) 110.6(9) 1_555 1_555 1_555 yes C(21) C(22) H(34) 109(1) 1_555 1_555 1_555 no C(21) C(22) H(35) 109(1) 1_555 1_555 1_555 no C(21) C(22) H(36) 109(1) 1_555 1_555 1_555 no H(34) C(22) H(35) 109(1) 1_555 1_555 1_555 no H(34) C(22) H(36) 109(1) 1_555 1_555 1_555 no H(35) C(22) H(36) 109(1) 1_555 1_555 1_555 no C(21) C(23) H(37) 109.5(10) 1_555 1_555 1_555 no C(21) C(23) H(38) 109.5(8) 1_555 1_555 1_555 no C(21) C(23) H(39) 109.5(9) 1_555 1_555 1_555 no H(37) C(23) H(38) 109(1) 1_555 1_555 1_555 no H(37) C(23) H(39) 109.5(10) 1_555 1_555 1_555 no H(38) C(23) H(39) 109(1) 1_555 1_555 1_555 no C(21) C(24) H(40) 109(1) 1_555 1_555 1_555 no C(21) C(24) H(41) 109(1) 1_555 1_555 1_555 no C(21) C(24) H(42) 109(1) 1_555 1_555 1_555 no H(40) C(24) H(41) 109(1) 1_555 1_555 1_555 no H(40) C(24) H(42) 109(1) 1_555 1_555 1_555 no H(41) C(24) H(42) 109(1) 1_555 1_555 1_555 no W C(25) N(3) 173.8(6) 1_555 1_555 1_555 yes N(3) C(26) C(27) 108.5(7) 1_555 1_555 1_555 yes N(3) C(26) C(28) 107.0(8) 1_555 1_555 1_555 yes N(3) C(26) C(29) 107.7(8) 1_555 1_555 1_555 yes C(27) C(26) C(28) 112(1) 1_555 1_555 1_555 yes C(27) C(26) C(29) 110.3(9) 1_555 1_555 1_555 yes C(28) C(26) C(29) 110(1) 1_555 1_555 1_555 yes C(26) C(27) H(43) 109.5(10) 1_555 1_555 1_555 no C(26) C(27) H(44) 109.5(9) 1_555 1_555 1_555 no C(26) C(27) H(45) 109.5(9) 1_555 1_555 1_555 no H(43) C(27) H(44) 109(1) 1_555 1_555 1_555 no H(43) C(27) H(45) 109(1) 1_555 1_555 1_555 no H(44) C(27) H(45) 109(1) 1_555 1_555 1_555 no C(26) C(28) H(46) 109(1) 1_555 1_555 1_555 no C(26) C(28) H(47) 109(1) 1_555 1_555 1_555 no C(26) C(28) H(48) 109(1) 1_555 1_555 1_555 no H(46) C(28) H(47) 109(1) 1_555 1_555 1_555 no H(46) C(28) H(48) 109(1) 1_555 1_555 1_555 no H(47) C(28) H(48) 109(1) 1_555 1_555 1_555 no C(26) C(29) H(49) 109(1) 1_555 1_555 1_555 no C(26) C(29) H(50) 109(1) 1_555 1_555 1_555 no C(26) C(29) H(51) 109(1) 1_555 1_555 1_555 no H(49) C(29) H(50) 109(1) 1_555 1_555 1_555 no H(49) C(29) H(51) 109(1) 1_555 1_555 1_555 no H(50) C(29) H(51) 109(1) 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 W Se C(11) C(12) 77.9(5) 1_555 1_555 1_555 1_555 yes W Se C(11) C(13) -166.2(5) 1_555 1_555 1_555 1_555 yes W Se C(11) C(14) -46.7(6) 1_555 1_555 1_555 1_555 yes W C(1) C(2) C(3) -64.3(5) 1_555 1_555 1_555 1_555 yes W C(1) C(2) C(7) 126.2(7) 1_555 1_555 1_555 1_555 yes W C(1) C(5) C(4) 57.9(5) 1_555 1_555 1_555 1_555 yes W C(1) C(5) C(10) -127.1(7) 1_555 1_555 1_555 1_555 yes W C(2) C(1) C(5) 65.0(5) 1_555 1_555 1_555 1_555 yes W C(2) C(1) C(6) -120.4(7) 1_555 1_555 1_555 1_555 yes W C(2) C(3) C(4) -66.7(5) 1_555 1_555 1_555 1_555 yes W C(2) C(3) C(8) 120.9(8) 1_555 1_555 1_555 1_555 yes W C(3) C(2) C(1) 68.3(5) 1_555 1_555 1_555 1_555 yes W C(3) C(2) C(7) -122.3(7) 1_555 1_555 1_555 1_555 yes W C(3) C(4) C(5) -69.0(5) 1_555 1_555 1_555 1_555 yes W C(3) C(4) C(9) 120.9(7) 1_555 1_555 1_555 1_555 yes W C(4) C(3) C(2) 65.7(5) 1_555 1_555 1_555 1_555 yes W C(4) C(3) C(8) -121.8(7) 1_555 1_555 1_555 1_555 yes W C(4) C(5) C(1) -60.0(5) 1_555 1_555 1_555 1_555 yes W C(4) C(5) C(10) 125.0(7) 1_555 1_555 1_555 1_555 yes W C(5) C(1) C(2) -60.7(5) 1_555 1_555 1_555 1_555 yes W C(5) C(1) C(6) 124.7(7) 1_555 1_555 1_555 1_555 yes W C(5) C(4) C(3) 63.8(5) 1_555 1_555 1_555 1_555 yes W C(5) C(4) C(9) -126.0(8) 1_555 1_555 1_555 1_555 yes W C(15) N(1) C(16) -94(9) 1_555 1_555 1_555 1_555 yes W C(20) N(2) C(21) 87(17) 1_555 1_555 1_555 1_555 yes W C(25) N(3) C(26) 79(7) 1_555 1_555 1_555 1_555 yes Se W C(1) C(2) 163.0(4) 1_555 1_555 1_555 1_555 yes Se W C(1) C(5) 46.3(4) 1_555 1_555 1_555 1_555 yes Se W C(1) C(6) -77.4(6) 1_555 1_555 1_555 1_555 yes Se W C(2) C(1) -25.7(5) 1_555 1_555 1_555 1_555 yes Se W C(2) C(3) 89.5(4) 1_555 1_555 1_555 1_555 yes Se W C(2) C(7) -149.6(5) 1_555 1_555 1_555 1_555 yes Se W C(3) C(2) -125.2(4) 1_555 1_555 1_555 1_555 yes Se W C(3) C(4) -10.7(5) 1_555 1_555 1_555 1_555 yes Se W C(3) C(8) 112.2(6) 1_555 1_555 1_555 1_555 yes Se W C(4) C(3) 171.5(4) 1_555 1_555 1_555 1_555 yes Se W C(4) C(5) -74.3(4) 1_555 1_555 1_555 1_555 yes Se W C(4) C(9) 50.7(7) 1_555 1_555 1_555 1_555 yes Se W C(5) C(1) -135.9(4) 1_555 1_555 1_555 1_555 yes Se W C(5) C(4) 104.2(4) 1_555 1_555 1_555 1_555 yes Se W C(5) C(10) -14.2(7) 1_555 1_555 1_555 1_555 yes Se W C(15) N(1) 176(9) 1_555 1_555 1_555 1_555 yes Se W C(20) N(2) -148(15) 1_555 1_555 1_555 1_555 yes Se W C(25) N(3) 129(5) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(1) -89(9) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(2) -33(9) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(3) -58(9) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(4) -96(9) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(5) -121(9) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(20) 18(9) 1_555 1_555 1_555 1_555 yes N(1) C(15) W C(25) 92(9) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(1) 50(15) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(2) 34(15) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(3) -2(15) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(4) -13(15) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(5) 23(15) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(15) -114(15) 1_555 1_555 1_555 1_555 yes N(2) C(20) W C(25) 137(15) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(1) 22(5) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(2) -11(5) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(3) -20(6) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(4) 37(6) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(5) 47(5) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(15) -158(5) 1_555 1_555 1_555 1_555 yes N(3) C(25) W C(20) -88(5) 1_555 1_555 1_555 1_555 yes C(1) W Se C(11) 70.7(3) 1_555 1_555 1_555 1_555 yes C(1) W C(2) C(3) 115.2(6) 1_555 1_555 1_555 1_555 yes C(1) W C(2) C(7) -123.9(8) 1_555 1_555 1_555 1_555 yes C(1) W C(3) C(2) -37.1(4) 1_555 1_555 1_555 1_555 yes C(1) W C(3) C(4) 77.4(4) 1_555 1_555 1_555 1_555 yes C(1) W C(3) C(8) -159.7(8) 1_555 1_555 1_555 1_555 yes C(1) W C(4) C(3) -79.7(5) 1_555 1_555 1_555 1_555 yes C(1) W C(4) C(5) 34.6(4) 1_555 1_555 1_555 1_555 yes C(1) W C(4) C(9) 159.5(8) 1_555 1_555 1_555 1_555 yes C(1) W C(5) C(4) -119.9(6) 1_555 1_555 1_555 1_555 yes C(1) W C(5) C(10) 121.6(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(3) -115.2(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(4) -76.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(5) -36.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(15) -158.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(20) 152.1(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) W C(25) 75.5(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 1.6(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) -170.8(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(2) 37.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(3) 80.7(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(4) 119.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(15) 166.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(20) 49.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) W C(25) -50.3(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 3.7(8) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(9) 174.0(7) 1_555 1_555 1_555 1_555 yes C(2) W Se C(11) 85.7(4) 1_555 1_555 1_555 1_555 yes C(2) W C(1) C(5) -116.7(6) 1_555 1_555 1_555 1_555 yes C(2) W C(1) C(6) 119.7(8) 1_555 1_555 1_555 1_555 yes C(2) W C(3) C(4) 114.5(6) 1_555 1_555 1_555 1_555 yes C(2) W C(3) C(8) -122.6(9) 1_555 1_555 1_555 1_555 yes C(2) W C(4) C(3) -38.8(4) 1_555 1_555 1_555 1_555 yes C(2) W C(4) C(5) 75.5(4) 1_555 1_555 1_555 1_555 yes C(2) W C(4) C(9) -159.6(8) 1_555 1_555 1_555 1_555 yes C(2) W C(5) C(4) -82.6(5) 1_555 1_555 1_555 1_555 yes C(2) W C(5) C(10) 158.9(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(3) 38.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(4) 81.3(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(5) 116.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(15) 73(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(20) -29.4(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) W C(25) -108.0(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -2.7(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(10) 172.2(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(4) -114.5(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(5) -76.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(15) 151.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(20) 81.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) W C(25) 15.3(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -3.3(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) -173.4(7) 1_555 1_555 1_555 1_555 yes C(3) W Se C(11) 134.2(3) 1_555 1_555 1_555 1_555 yes C(3) W C(1) C(5) -77.8(5) 1_555 1_555 1_555 1_555 yes C(3) W C(1) C(6) 158.5(7) 1_555 1_555 1_555 1_555 yes C(3) W C(2) C(7) 120.9(8) 1_555 1_555 1_555 1_555 yes C(3) W C(4) C(5) 114.2(6) 1_555 1_555 1_555 1_555 yes C(3) W C(4) C(9) -120.9(9) 1_555 1_555 1_555 1_555 yes C(3) W C(5) C(4) -39.2(4) 1_555 1_555 1_555 1_555 yes C(3) W C(5) C(10) -157.7(8) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(4) 38.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(5) 79.0(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(15) -43.1(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(20) -92.7(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) W C(25) -169.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 0.7(8) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 175.3(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) W C(5) -114.2(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) W C(15) 98.3(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) W C(20) 18.1(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) W C(25) -97.3(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(10) -171.2(7) 1_555 1_555 1_555 1_555 yes C(4) W Se C(11) 127.9(3) 1_555 1_555 1_555 1_555 yes C(4) W C(1) C(5) -35.4(4) 1_555 1_555 1_555 1_555 yes C(4) W C(1) C(6) -159.0(7) 1_555 1_555 1_555 1_555 yes C(4) W C(2) C(7) 159.2(7) 1_555 1_555 1_555 1_555 yes C(4) W C(3) C(8) 122.9(9) 1_555 1_555 1_555 1_555 yes C(4) W C(5) C(10) -118.5(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) W C(5) 37.6(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) W C(15) -93.8(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) W C(20) -163.9(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) W C(25) 129.8(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 171.0(7) 1_555 1_555 1_555 1_555 yes C(4) C(5) W C(15) 46.1(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) W C(20) -70.8(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) W C(25) -170.2(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) -177.4(7) 1_555 1_555 1_555 1_555 yes C(5) W Se C(11) 94.5(3) 1_555 1_555 1_555 1_555 yes C(5) W C(1) C(6) -123.6(8) 1_555 1_555 1_555 1_555 yes C(5) W C(2) C(7) -160.1(7) 1_555 1_555 1_555 1_555 yes C(5) W C(3) C(8) 160.5(8) 1_555 1_555 1_555 1_555 yes C(5) W C(4) C(9) 124.9(9) 1_555 1_555 1_555 1_555 yes C(5) C(1) W C(15) -43(1) 1_555 1_555 1_555 1_555 yes C(5) C(1) W C(20) -146.1(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) W C(25) 135.3(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(7) -168.8(7) 1_555 1_555 1_555 1_555 yes C(5) C(4) W C(15) -147.5(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) W C(20) 132.3(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) W C(25) 16.9(7) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 169.2(7) 1_555 1_555 1_555 1_555 yes C(6) C(1) W C(15) -166.7(9) 1_555 1_555 1_555 1_555 yes C(6) C(1) W C(20) 90.3(6) 1_555 1_555 1_555 1_555 yes C(6) C(1) W C(25) 11.7(6) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) 5(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(5) C(10) -2(1) 1_555 1_555 1_555 1_555 yes C(7) C(2) W C(15) 77.8(7) 1_555 1_555 1_555 1_555 yes C(7) C(2) W C(20) 28.2(6) 1_555 1_555 1_555 1_555 yes C(7) C(2) W C(25) -48.5(7) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) -1(1) 1_555 1_555 1_555 1_555 yes C(8) C(3) W C(15) 29.1(7) 1_555 1_555 1_555 1_555 yes C(8) C(3) W C(20) -41.0(7) 1_555 1_555 1_555 1_555 yes C(8) C(3) W C(25) -107.3(7) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(4) C(9) 0(1) 1_555 1_555 1_555 1_555 yes C(9) C(4) W C(15) -22.5(8) 1_555 1_555 1_555 1_555 yes C(9) C(4) W C(20) -102.7(7) 1_555 1_555 1_555 1_555 yes C(9) C(4) W C(25) 141.8(7) 1_555 1_555 1_555 1_555 yes C(9) C(4) C(5) C(10) 0(1) 1_555 1_555 1_555 1_555 yes C(10) C(5) W C(15) -72.4(8) 1_555 1_555 1_555 1_555 yes C(10) C(5) W C(20) 170.7(6) 1_555 1_555 1_555 1_555 yes C(10) C(5) W C(25) 71.3(7) 1_555 1_555 1_555 1_555 yes C(11) Se W C(15) -124.7(3) 1_555 1_555 1_555 1_555 yes C(11) Se W C(20) -90.9(4) 1_555 1_555 1_555 1_555 yes C(11) Se W C(25) -19.8(3) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(16) C(17) 22(1) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(16) C(18) 142.0(8) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(16) C(19) -99.0(10) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(21) C(22) 122(10) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(21) C(23) -121(10) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(21) C(24) 0(10) 1_555 1_555 1_555 1_555 yes C(25) N(3) C(26) C(27) -62(3) 1_555 1_555 1_555 1_555 yes C(25) N(3) C(26) C(28) 175(2) 1_555 1_555 1_555 1_555 yes C(25) N(3) C(26) C(29) 57(3) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 W Se 2.6271(7) 1_555 1_555 ? C(8) C(18) 3.46(1) 1_555 3_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Kazuyuki Tatsumi' _publ_contact_author_address ; Research Center for Materials Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan ; _publ_contact_author_email ' i45100a@nucc.ccnagoya-u.ac.jp ' _publ_contact_author_fax ' 81-52-789-2474 ' _publ_contact_author_phone ' 81-52-789-2943 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Chem. Commun.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ;