#Supplementary Information (ESI) for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2001 ---------- X-Sun-Content-Length: 23699 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 682 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Chaudhuri, Nirmalendu Ray' 'Das, Debasis' 'Lu, Tian-Huey' 'Maji, Tapas Kumar' 'Mostafa, Golam' 'Sain, Saugata' _publ_contact_author_name 'Prof Nirmalendu Ray Chaudhuri' _publ_contact_author_address ; Department of Chemistry Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 INDIA ; _publ_contact_author_email icnrc@mahendra.iacs.res.in data_complex1 _database_code_CSD 157823 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C7 H15 Cd N5 Se2' _chemical_formula_weight 439.56 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y+1/2, z+1/2' '-x, -y, -z' 'x-1/2, -y, -z-1/2' '-x-1/2, y-1/2, -z' 'x, y-1/2, -z-1/2' _cell_length_a 11.357(2) _cell_length_b 12.311(2) _cell_length_c 19.422(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2715.3(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.151 _exptl_crystal_density_method ? _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 6.950 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_type ? _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3096 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0421 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.40 _reflns_number_total 3096 _reflns_number_observed 2076 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.4245P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00298(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3096 _refine_ls_number_parameters 137 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_obs 0.0392 _refine_ls_wR_factor_all 0.0933 _refine_ls_wR_factor_obs 0.0832 _refine_ls_goodness_of_fit_all 1.011 _refine_ls_goodness_of_fit_obs 1.113 _refine_ls_restrained_S_all 1.011 _refine_ls_restrained_S_obs 1.113 _refine_ls_shift/esd_max 0.751 _refine_ls_shift/esd_mean 0.049 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cd Cd 0.21586(4) 0.39189(4) 0.42687(2) 0.03680(14) Uani 1 d . . Se1 Se 0.17583(6) 0.37609(6) 0.56473(3) 0.0490(2) Uani 1 d . . Se2 Se 0.25464(6) 0.16618(5) 0.40084(4) 0.0476(2) Uani 1 d . . N1 N 0.4165(4) 0.4306(5) 0.4186(3) 0.0494(14) Uani 1 d . . H11 H 0.4319(4) 0.4943(5) 0.4394(3) 0.080 Uiso 1 calc R . H12 H 0.4582(4) 0.3784(5) 0.4400(3) 0.080 Uiso 1 calc R . N2 N 0.2446(5) 0.4513(5) 0.3092(3) 0.0501(14) Uani 1 d . . N3 N 0.1424(5) 0.5705(4) 0.4235(3) 0.0450(12) Uani 1 d . . H31 H 0.0676(5) 0.5706(4) 0.4387(3) 0.080 Uiso 1 calc R . H32 H 0.1852(5) 0.6124(4) 0.4521(3) 0.080 Uiso 1 calc R . N4 N 0.5137(5) 0.1571(5) 0.3961(3) 0.055(2) Uani 1 d . . N5 N 0.0439(6) 0.1704(5) 0.5505(4) 0.071(2) Uani 1 d . . C1 C 0.4516(6) 0.4365(7) 0.3466(4) 0.067(2) Uani 1 d . . H1A H 0.5174(6) 0.4863(7) 0.3426(4) 0.080 Uiso 1 calc R . H1B H 0.4789(6) 0.3653(7) 0.3322(4) 0.080 Uiso 1 calc R . C2 C 0.3640(8) 0.4696(17) 0.3023(5) 0.229(11) Uani 1 d . . H2A H 0.3852(8) 0.4402(17) 0.2577(5) 0.080 Uiso 1 calc R . H2B H 0.3727(8) 0.5478(17) 0.2985(5) 0.080 Uiso 1 calc R . C3 C 0.2002(11) 0.3789(7) 0.2580(4) 0.111(4) Uani 1 d . . H3A H 0.1570(11) 0.4194(7) 0.2242(4) 0.080 Uiso 1 calc R . H3B H 0.1492(11) 0.3265(7) 0.2793(4) 0.080 Uiso 1 calc R . H3C H 0.2647(11) 0.3421(7) 0.2362(4) 0.080 Uiso 1 calc R . C4 C 0.1751(14) 0.5496(9) 0.3035(5) 0.149(6) Uani 1 d . . H4A H 0.2153(14) 0.5946(9) 0.2699(5) 0.080 Uiso 1 calc R . H4B H 0.1014(14) 0.5279(9) 0.2824(5) 0.080 Uiso 1 calc R . C5 C 0.1458(7) 0.6164(7) 0.3555(4) 0.067(2) Uani 1 d . . H5A H 0.0687(7) 0.6466(7) 0.3456(4) 0.080 Uiso 1 calc R . H5B H 0.2013(7) 0.6763(7) 0.3559(4) 0.080 Uiso 1 calc R . C6 C 0.0942(6) 0.2487(6) 0.5558(3) 0.0429(15) Uani 1 d . . C7 C 0.4137(5) 0.1616(5) 0.3979(3) 0.0377(13) Uani 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd 0.0329(2) 0.0401(2) 0.0374(2) 0.0035(2) 0.0013(2) -0.0005(2) Se1 0.0556(4) 0.0530(4) 0.0386(4) -0.0016(3) 0.0025(3) -0.0064(3) Se2 0.0284(3) 0.0413(3) 0.0732(5) -0.0077(3) 0.0009(3) 0.0033(3) N1 0.036(3) 0.046(3) 0.067(4) 0.012(3) -0.012(3) 0.002(2) N2 0.044(3) 0.073(4) 0.033(3) 0.003(3) 0.002(2) 0.005(3) N3 0.042(3) 0.050(3) 0.043(3) 0.001(3) 0.003(2) -0.001(2) N4 0.033(3) 0.049(3) 0.082(4) 0.000(3) -0.002(3) 0.004(3) N5 0.075(5) 0.052(4) 0.085(5) 0.005(4) 0.008(4) -0.012(4) C1 0.040(4) 0.079(5) 0.083(6) 0.031(5) 0.021(4) 0.014(4) C2 0.045(6) 0.575(34) 0.068(7) 0.094(14) 0.018(5) -0.031(12) C3 0.212(12) 0.083(7) 0.037(5) -0.007(5) -0.012(6) -0.014(7) C4 0.324(20) 0.088(7) 0.035(5) 0.019(5) 0.004(8) 0.046(10) C5 0.056(5) 0.073(5) 0.073(5) 0.030(5) 0.014(4) 0.022(4) C6 0.039(3) 0.043(3) 0.047(4) 0.004(3) 0.007(3) 0.007(3) C7 0.031(3) 0.035(3) 0.047(4) -0.002(3) -0.003(3) 0.005(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd N1 2.334(5) . ? Cd N3 2.353(5) . ? Cd N2 2.421(5) . ? Cd N4 2.448(5) 3_455 ? Cd Se1 2.7227(9) . ? Cd Se2 2.8584(9) . ? Se1 C6 1.830(7) . ? Se2 C7 1.809(6) . ? N1 C1 1.456(9) . ? N2 C2 1.381(10) . ? N2 C3 1.427(9) . ? N2 C4 1.449(12) . ? N3 C5 1.437(8) . ? N4 C7 1.137(7) . ? N4 Cd 2.448(5) 3 ? N5 C6 1.125(9) . ? C1 C2 1.376(12) . ? C4 C5 1.344(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cd N3 98.8(2) . . ? N1 Cd N2 75.0(2) . . ? N3 Cd N2 74.9(2) . . ? N1 Cd N4 161.7(2) . 3_455 ? N3 Cd N4 83.7(2) . 3_455 ? N2 Cd N4 88.3(2) . 3_455 ? N1 Cd Se1 104.21(14) . . ? N3 Cd Se1 92.00(12) . . ? N2 Cd Se1 166.43(15) . . ? N4 Cd Se1 93.8(2) 3_455 . ? N1 Cd Se2 92.04(14) . . ? N3 Cd Se2 163.39(13) . . ? N2 Cd Se2 96.08(15) . . ? N4 Cd Se2 82.05(13) 3_455 . ? Se1 Cd Se2 97.48(3) . . ? C6 Se1 Cd 93.0(2) . . ? C7 Se2 Cd 100.9(2) . . ? C1 N1 Cd 110.1(4) . . ? C2 N2 C3 112.4(9) . . ? C2 N2 C4 113.0(11) . . ? C3 N2 C4 106.0(8) . . ? C2 N2 Cd 105.8(5) . . ? C3 N2 Cd 114.9(5) . . ? C4 N2 Cd 104.5(5) . . ? C5 N3 Cd 112.6(4) . . ? C7 N4 Cd 160.2(6) . 3 ? C2 C1 N1 114.6(7) . . ? C1 C2 N2 126.9(10) . . ? C5 C4 N2 126.1(8) . . ? C4 C5 N3 117.1(7) . . ? N5 C6 Se1 179.8(5) . . ? N4 C7 Se2 179.0(6) . . ? _refine_diff_density_max 0.988 _refine_diff_density_min -0.753 _refine_diff_density_rms 0.140 #----------END of CIF of Complex1 #----------Begin of CIF of complex2 data_complex2 _database_code_CSD 157824 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5.50 H9.50 Cd N3.50 Se2' _chemical_formula_weight 394.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 8.2970(10) _cell_length_b 7.9377(9) _cell_length_c 17.184(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.396(2) _cell_angle_gamma 90.00 _cell_volume 1130.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.320 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 732 _exptl_absorpt_coefficient_mu 8.327 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 297(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6965 _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_sigmaI/netI 0.0587 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 28.25 _reflns_number_total 4630 _reflns_number_gt 3854 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.011(13) _refine_ls_number_reflns 4630 _refine_ls_number_parameters 219 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.1080 _refine_ls_wR_factor_gt 0.1033 _refine_ls_goodness_of_fit_ref 0.972 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.55392(7) 0.27691(8) 0.46324(4) 0.05108(18) Uani 1 1 d . . . Se1 Se 0.24185(11) 0.28350(13) 0.49570(6) 0.0538(2) Uani 1 1 d . . . C1 C 0.1645(11) 0.1631(11) 0.4119(5) 0.0448(18) Uani 1 1 d . . . N1 N 0.1146(12) 0.0903(12) 0.3602(6) 0.068(2) Uani 1 1 d . . . Se2 Se 0.69578(13) -0.00860(13) 0.50034(7) 0.0628(3) Uani 1 1 d . . . C2 C 0.5606(13) -0.1424(14) 0.4393(6) 0.059(2) Uani 1 1 d . . . N2 N 0.4825(14) -0.2324(14) 0.4046(7) 0.080(3) Uani 1 1 d . . . Se3 Se 0.68573(16) 0.49991(12) 0.55996(9) 0.0768(4) Uani 1 1 d . . . C3 C 0.7959(12) 0.3438(13) 0.6187(6) 0.057(2) Uani 1 1 d . . . N3 N 0.8643(12) 0.2488(12) 0.6567(6) 0.071(3) Uani 1 1 d . . . Se4 Se 0.57093(13) 0.37145(14) 0.31577(6) 0.0623(3) Uani 1 1 d . . . C4 C 0.6953(11) 0.1970(11) 0.2853(6) 0.050(2) Uani 1 1 d . . . N4 N 0.7725(12) 0.0897(12) 0.2659(6) 0.071(3) Uani 1 1 d . . . Cd2 Cd -0.00975(7) -0.08461(7) 0.26177(4) 0.04558(16) Uani 1 1 d . . . N5 N -0.1138(10) -0.2820(11) 0.3468(6) 0.065(2) Uani 1 1 d . . . H5AN H -0.1495 -0.2290 0.3890 0.078 Uiso 1 1 calc R . . H5BN H -0.1980 -0.3354 0.3231 0.078 Uiso 1 1 calc R . . N6 N 0.1996(10) -0.2770(9) 0.2860(5) 0.0503(17) Uani 1 1 d . . . H6 H 0.2613 -0.2399 0.3276 0.060 Uiso 1 1 calc R . . N7 N 0.1830(9) -0.0104(9) 0.1709(5) 0.0451(16) Uani 1 1 d . . . H7 H 0.1479 -0.0557 0.1246 0.054 Uiso 1 1 calc R . . C5 C 0.0107(13) -0.4064(14) 0.3711(8) 0.066(3) Uani 1 1 d . . . H5A H -0.0407 -0.5115 0.3846 0.079 Uiso 1 1 calc R . . H5B H 0.0707 -0.3653 0.4169 0.079 Uiso 1 1 calc R . . C6 C 0.1233(13) -0.4365(11) 0.3073(6) 0.058(2) Uani 1 1 d . . . H6A H 0.2055 -0.5169 0.3244 0.069 Uiso 1 1 calc R . . H6B H 0.0646 -0.4832 0.2623 0.069 Uiso 1 1 calc R . . C7 C 0.2972(12) -0.2763(13) 0.2177(6) 0.055(2) Uani 1 1 d . . . H7A H 0.2410 -0.3363 0.1755 0.066 Uiso 1 1 calc R . . H7B H 0.3985 -0.3337 0.2295 0.066 Uiso 1 1 calc R . . C8 C 0.3307(12) -0.0946(13) 0.1923(7) 0.060(2) Uani 1 1 d . . . H8A H 0.3859 -0.0343 0.2346 0.071 Uiso 1 1 calc R . . H8B H 0.4003 -0.0955 0.1483 0.071 Uiso 1 1 calc R . . C9 C 0.2013(13) 0.1779(12) 0.1568(7) 0.059(2) Uani 1 1 d . . . H9 H 0.2315 0.2296 0.2071 0.070 Uiso 1 1 calc R . . C10 C 0.330(2) 0.2203(19) 0.1028(11) 0.101(5) Uani 1 1 d . . . H10A H 0.2949 0.1900 0.0507 0.152 Uiso 1 1 calc R . . H10B H 0.4259 0.1593 0.1175 0.152 Uiso 1 1 calc R . . H10C H 0.3510 0.3391 0.1052 0.152 Uiso 1 1 calc R . . C11 C 0.0425(16) 0.2499(15) 0.1308(10) 0.084(4) Uani 1 1 d . . . H11A H 0.0032 0.1929 0.0846 0.125 Uiso 1 1 calc R . . H11B H 0.0547 0.3677 0.1200 0.125 Uiso 1 1 calc R . . H11C H -0.0329 0.2355 0.1712 0.125 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0530(3) 0.0477(4) 0.0515(4) 0.0022(3) -0.0090(3) 0.0022(3) Se1 0.0569(5) 0.0676(6) 0.0366(5) -0.0088(4) -0.0027(4) 0.0019(5) C1 0.048(4) 0.043(4) 0.043(5) -0.001(4) -0.002(4) -0.006(4) N1 0.067(5) 0.067(6) 0.071(7) -0.016(5) 0.003(5) -0.009(4) Se2 0.0633(6) 0.0504(5) 0.0730(7) 0.0044(5) -0.0177(5) 0.0077(4) C2 0.055(5) 0.064(6) 0.057(6) -0.009(5) -0.007(5) 0.016(5) N2 0.079(7) 0.084(7) 0.075(7) -0.022(6) -0.012(6) 0.004(5) Se3 0.0885(7) 0.0419(5) 0.0957(9) -0.0010(5) -0.0475(7) 0.0050(5) C3 0.059(6) 0.059(6) 0.052(6) 0.003(5) -0.015(4) 0.004(5) N3 0.073(6) 0.070(6) 0.067(6) 0.013(5) -0.028(5) -0.001(4) Se4 0.0690(6) 0.0611(6) 0.0574(6) 0.0153(5) 0.0092(5) 0.0312(5) C4 0.040(4) 0.048(5) 0.064(6) 0.003(4) 0.007(4) 0.021(4) N4 0.076(6) 0.071(6) 0.066(6) 0.003(5) 0.000(5) 0.018(5) Cd2 0.0460(3) 0.0388(3) 0.0515(4) -0.0049(3) -0.0045(2) 0.0080(3) N5 0.051(5) 0.059(5) 0.087(7) 0.001(5) 0.018(4) 0.016(4) N6 0.056(4) 0.057(4) 0.038(4) 0.003(3) 0.001(3) 0.007(3) N7 0.049(4) 0.044(4) 0.042(4) -0.001(3) -0.004(3) -0.001(3) C5 0.064(6) 0.059(6) 0.076(8) 0.016(5) 0.009(5) 0.013(5) C6 0.071(6) 0.038(4) 0.065(7) 0.005(4) 0.009(5) 0.014(4) C7 0.059(5) 0.059(5) 0.047(5) 0.010(4) 0.008(4) 0.023(4) C8 0.058(6) 0.064(6) 0.057(6) 0.008(5) 0.003(5) 0.004(4) C9 0.070(6) 0.044(5) 0.061(6) 0.002(4) -0.006(5) -0.006(5) C10 0.103(11) 0.083(9) 0.121(14) 0.025(9) 0.045(10) 0.006(8) C11 0.077(8) 0.054(6) 0.119(12) 0.027(7) -0.008(7) 0.002(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 Se2 2.6201(12) . ? Cd1 Se3 2.6343(13) . ? Cd1 Se4 2.6522(13) . ? Cd1 Se1 2.6719(12) . ? Se1 C1 1.823(9) . ? C1 N1 1.125(13) . ? N1 Cd2 2.388(9) . ? Se2 C2 1.840(11) . ? C2 N2 1.120(14) . ? Se3 C3 1.820(10) . ? C3 N3 1.134(13) . ? N3 Cd2 2.428(9) 2_655 ? Se4 C4 1.817(8) . ? C4 N4 1.124(12) . ? N4 Cd2 2.279(9) 1_655 ? Cd2 N4 2.279(9) 1_455 ? Cd2 N5 2.332(9) . ? Cd2 N6 2.337(7) . ? Cd2 N7 2.357(8) . ? Cd2 N3 2.428(9) 2_454 ? N5 C5 1.476(13) . ? N6 C7 1.454(12) . ? N6 C6 1.469(13) . ? N7 C8 1.431(12) . ? N7 C9 1.522(12) . ? C5 C6 1.489(16) . ? C7 C8 1.536(14) . ? C9 C10 1.479(18) . ? C9 C11 1.487(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se2 Cd1 Se3 104.91(4) . . ? Se2 Cd1 Se4 115.85(4) . . ? Se3 Cd1 Se4 112.05(5) . . ? Se2 Cd1 Se1 113.30(4) . . ? Se3 Cd1 Se1 103.62(5) . . ? Se4 Cd1 Se1 106.54(4) . . ? C1 Se1 Cd1 97.9(3) . . ? N1 C1 Se1 178.9(9) . . ? C1 N1 Cd2 172.8(9) . . ? C2 Se2 Cd1 96.0(3) . . ? N2 C2 Se2 175.6(10) . . ? C3 Se3 Cd1 94.5(3) . . ? N3 C3 Se3 178.5(11) . . ? C3 N3 Cd2 167.1(10) . 2_655 ? C4 Se4 Cd1 96.5(3) . . ? N4 C4 Se4 179.5(10) . . ? C4 N4 Cd2 158.6(9) . 1_655 ? N4 Cd2 N5 94.2(3) 1_455 . ? N4 Cd2 N6 167.2(3) 1_455 . ? N5 Cd2 N6 75.0(3) . . ? N4 Cd2 N7 115.5(3) 1_455 . ? N5 Cd2 N7 149.6(3) . . ? N6 Cd2 N7 76.2(3) . . ? N4 Cd2 N1 86.8(4) 1_455 . ? N5 Cd2 N1 96.2(4) . . ? N6 Cd2 N1 87.6(3) . . ? N7 Cd2 N1 92.2(3) . . ? N4 Cd2 N3 91.8(4) 1_455 2_454 ? N5 Cd2 N3 86.9(4) . 2_454 ? N6 Cd2 N3 94.3(3) . 2_454 ? N7 Cd2 N3 85.7(3) . 2_454 ? N1 Cd2 N3 176.7(4) . 2_454 ? C5 N5 Cd2 110.7(6) . . ? C7 N6 C6 117.7(8) . . ? C7 N6 Cd2 106.8(5) . . ? C6 N6 Cd2 106.5(6) . . ? C8 N7 C9 114.2(8) . . ? C8 N7 Cd2 108.1(6) . . ? C9 N7 Cd2 115.2(6) . . ? N5 C5 C6 110.6(9) . . ? N6 C6 C5 109.6(8) . . ? N6 C7 C8 110.3(8) . . ? N7 C8 C7 110.4(8) . . ? C10 C9 C11 112.1(12) . . ? C10 C9 N7 113.7(10) . . ? C11 C9 N7 109.4(8) . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 1.140 _refine_diff_density_min -0.741 _refine_diff_density_rms 0.157 #----END OF TWO CIF FILES