# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1145/236 data_General _audit_creation_date 'Thu May 11 20:27:31 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Tamotsu INABE' _publ_contact_author_address ; Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan ; _publ_contact_author_email ' inabe@sci.hokudai.ac.jp ' _publ_contact_author_fax ' +81-11-746-2557 ' _publ_contact_author_phone ' +81-11-706-3511 ' _publ_requested_journal ' J. Mater. Chem' #------------------------------------------------------------------------------ data_Co(Nc)(CN)2-CH3CN #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C52 H27 Co1 N11 ' _chemical_formula_moiety '?' _chemical_formula_weight 864.79 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.864(2) _cell_length_b 12.475(4) _cell_length_c 8.827(2) _cell_angle_alpha 107.83(2) _cell_angle_beta 93.02(2) _cell_angle_gamma 102.30(2) _cell_volume 1002.0(6) _cell_formula_units_Z 1 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.0 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.483 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.757 _exptl_absorpt_correction_T_max 0.981 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 4891 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_theta_max 27.5 _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.09 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. Hydrogens of disordered CH3CN (isotropic for non-hydrogen atoms) were not included. ; _reflns_number_total 4622 _reflns_number_gt 2669 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0724 _refine_ls_wR_factor_ref 0.0800 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2669 _refine_ls_number_parameters 289 _refine_ls_goodness_of_fit_ref 3.440 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_shift/su_max 9.2050 _refine_diff_density_max 2.06 _refine_diff_density_min -0.62 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Co' 'Co' 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co(1) Co 0.0000 0.0000 0.0000 0.0296(5) Uani 1.00 d S . . N(1) N -0.0891(7) -0.1074(6) -0.4012(7) 0.038(2) Uani 1.00 d . . . N(2) N -0.1133(7) 0.0373(5) -0.1532(7) 0.033(2) Uani 1.00 d . . . N(3) N -0.1877(7) 0.2010(6) 0.0209(7) 0.037(2) Uani 1.00 d . . . N(4) N -0.0407(7) 0.1258(5) 0.1733(7) 0.032(2) Uani 1.00 d . . . N(5) N 0.2523(9) 0.1716(7) -0.0522(9) 0.056(3) Uani 1.00 d . . . N(6) N 0.401(3) 0.489(2) -0.157(3) 0.193(8) Uiso 0.50 d P . . C(1) C -0.1385(9) -0.0192(7) -0.3173(9) 0.033(2) Uani 1.00 d . . . C(2) C -0.2273(8) 0.0339(7) -0.3927(9) 0.032(2) Uani 1.00 d . . . C(3) C -0.2802(9) 0.0105(7) -0.5467(9) 0.037(2) Uani 1.00 d . . . C(4) C -0.3651(9) 0.0782(7) -0.5822(9) 0.037(2) Uani 1.00 d . . . C(5) C -0.4235(9) 0.0593(8) -0.7409(9) 0.044(3) Uani 1.00 d . . . C(6) C -0.503(1) 0.1267(9) -0.775(1) 0.056(3) Uani 1.00 d . . . C(7) C -0.533(1) 0.2171(9) -0.651(1) 0.061(3) Uani 1.00 d . . . C(8) C -0.480(1) 0.2364(8) -0.497(1) 0.053(3) Uani 1.00 d . . . C(9) C -0.3952(9) 0.1707(7) -0.4548(10) 0.040(3) Uani 1.00 d . . . C(10) C -0.3384(9) 0.1922(7) -0.2971(9) 0.038(2) Uani 1.00 d . . . C(11) C -0.2563(8) 0.1258(7) -0.2667(8) 0.032(2) Uani 1.00 d . . . C(12) C -0.1827(9) 0.1235(7) -0.1215(9) 0.033(2) Uani 1.00 d . . . C(13) C -0.1200(9) 0.1987(7) 0.1533(9) 0.033(2) Uani 1.00 d . . . C(14) C -0.1228(8) 0.2825(7) 0.3133(9) 0.032(2) Uani 1.00 d . . . C(15) C -0.1878(9) 0.3710(7) 0.3556(9) 0.039(2) Uani 1.00 d . . . C(16) C -0.1736(9) 0.4343(7) 0.5237(9) 0.040(2) Uani 1.00 d . . . C(17) C -0.236(1) 0.5282(8) 0.579(1) 0.056(3) Uani 1.00 d . . . C(18) C -0.224(1) 0.5874(8) 0.743(1) 0.063(3) Uani 1.00 d . . . C(19) C -0.152(1) 0.5529(9) 0.852(1) 0.066(3) Uani 1.00 d . . . C(20) C -0.090(1) 0.4647(8) 0.8023(9) 0.055(3) Uani 1.00 d . . . C(21) C -0.0976(9) 0.4023(7) 0.6355(9) 0.042(2) Uani 1.00 d . . . C(22) C -0.0275(9) 0.3114(7) 0.5850(9) 0.042(2) Uani 1.00 d . . . C(23) C -0.0441(9) 0.2534(7) 0.4234(9) 0.035(2) Uani 1.00 d . . . C(24) C 0.0089(8) 0.1554(7) 0.3332(8) 0.031(2) Uani 1.00 d . . . C(25) C 0.1588(9) 0.1078(7) -0.0318(8) 0.036(2) Uani 1.00 d . . . C(26) C 0.514(3) 0.425(3) 0.038(4) 0.115(10) Uiso 0.50 d P . . C(27) C 0.424(3) 0.443(3) -0.083(4) 0.15(1) Uiso 0.50 d P . . H(1) H -0.2586 -0.0526 -0.6320 0.0434 Uiso 1.00 calc . . . H(2) H -0.4054 -0.0042 -0.8285 0.0510 Uiso 1.00 calc . . . H(3) H -0.5417 0.1122 -0.8858 0.0625 Uiso 1.00 calc . . . H(4) H -0.5905 0.2655 -0.6760 0.0662 Uiso 1.00 calc . . . H(5) H -0.5031 0.2983 -0.4126 0.0575 Uiso 1.00 calc . . . H(6) H -0.3583 0.2539 -0.2103 0.0453 Uiso 1.00 calc . . . H(7) H -0.2412 0.3910 0.2765 0.0480 Uiso 1.00 calc . . . H(8) H -0.2899 0.5512 0.5030 0.0603 Uiso 1.00 calc . . . H(9) H -0.2659 0.6533 0.7812 0.0682 Uiso 1.00 calc . . . H(10) H -0.1453 0.5937 0.9659 0.0739 Uiso 1.00 calc . . . H(11) H -0.0382 0.4425 0.8812 0.0612 Uiso 1.00 calc . . . H(12) H 0.0302 0.2913 0.6619 0.0484 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 Co(1) 0.045(1) 0.0272(9) 0.0149(8) 0.0177(8) 0.0010(7) -0.0009(6) N(1) 0.054(5) 0.040(4) 0.018(3) 0.026(4) 0.001(3) -0.003(3) N(2) 0.050(4) 0.035(4) 0.014(3) 0.023(3) 0.000(3) -0.001(3) N(3) 0.059(5) 0.036(4) 0.019(3) 0.029(4) 0.003(3) 0.000(3) N(4) 0.048(4) 0.028(4) 0.020(3) 0.022(3) 0.004(3) -0.002(3) N(5) 0.066(6) 0.048(5) 0.042(5) 0.013(5) 0.016(4) -0.005(4) C(1) 0.044(5) 0.034(5) 0.018(4) 0.016(4) 0.001(3) 0.002(3) C(2) 0.045(5) 0.033(4) 0.021(4) 0.021(4) 0.005(3) 0.005(3) C(3) 0.049(5) 0.038(5) 0.021(4) 0.017(4) 0.004(4) 0.002(3) C(4) 0.048(5) 0.038(5) 0.025(4) 0.015(4) -0.001(4) 0.007(3) C(5) 0.056(6) 0.047(6) 0.028(4) 0.020(5) -0.006(4) 0.006(4) C(6) 0.072(7) 0.068(7) 0.027(5) 0.026(6) -0.010(5) 0.010(4) C(7) 0.070(7) 0.070(7) 0.051(6) 0.045(6) -0.009(5) 0.016(5) C(8) 0.069(7) 0.048(6) 0.042(5) 0.030(5) -0.002(5) 0.006(4) C(9) 0.049(6) 0.039(5) 0.029(4) 0.018(4) -0.001(4) 0.004(4) C(10) 0.050(6) 0.035(5) 0.027(4) 0.022(4) 0.003(4) 0.003(3) C(11) 0.045(5) 0.034(4) 0.018(4) 0.016(4) 0.003(3) 0.004(3) C(12) 0.046(5) 0.031(5) 0.020(4) 0.018(4) 0.002(3) 0.001(3) C(13) 0.045(5) 0.030(4) 0.022(4) 0.017(4) 0.004(3) 0.000(3) C(14) 0.045(5) 0.029(4) 0.019(4) 0.016(4) 0.003(3) -0.004(3) C(15) 0.056(6) 0.033(5) 0.024(4) 0.019(4) 0.001(4) 0.001(3) C(16) 0.057(6) 0.030(5) 0.028(4) 0.023(4) 0.006(4) -0.007(3) C(17) 0.078(7) 0.053(6) 0.032(5) 0.040(5) -0.004(5) -0.007(4) C(18) 0.094(8) 0.051(6) 0.040(6) 0.047(6) 0.006(5) -0.011(5) C(19) 0.100(9) 0.061(7) 0.028(5) 0.047(6) -0.006(5) -0.015(4) C(20) 0.089(8) 0.055(6) 0.019(4) 0.040(6) -0.003(4) -0.006(4) C(21) 0.060(6) 0.032(5) 0.026(4) 0.021(4) 0.004(4) -0.006(3) C(22) 0.065(6) 0.035(5) 0.019(4) 0.024(5) -0.001(4) -0.005(3) C(23) 0.053(5) 0.032(5) 0.019(4) 0.022(4) 0.001(3) -0.001(3) C(24) 0.045(5) 0.032(4) 0.013(3) 0.014(4) 0.004(3) -0.003(3) C(25) 0.060(6) 0.036(5) 0.014(3) 0.028(5) 0.004(4) -0.002(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Co(1) N(2) 1.935(6) . . yes Co(1) N(2) 1.935(6) . 2_555 yes Co(1) N(4) 1.957(5) . . yes Co(1) N(4) 1.957(5) . 2_555 yes Co(1) C(25) 1.929(9) . . yes Co(1) C(25) 1.929(9) . 2_555 yes N(1) C(1) 1.328(9) . . yes N(1) C(24) 1.311(9) . 2_555 yes N(2) C(1) 1.385(8) . . yes N(2) C(12) 1.360(9) . . yes N(3) C(12) 1.342(8) . . yes N(3) C(13) 1.327(9) . . yes N(4) C(13) 1.362(9) . . yes N(4) C(24) 1.378(8) . . yes N(5) C(25) 1.14(1) . . yes N(6) C(26) 1.34(4) . 2_665 yes N(6) C(27) 1.04(4) . . yes C(1) C(2) 1.451(10) . . yes C(2) C(3) 1.349(9) . . yes C(2) C(11) 1.424(9) . . yes C(3) C(4) 1.40(1) . . yes C(3) H(1) 0.978 . . no C(4) C(5) 1.416(10) . . yes C(4) C(9) 1.439(10) . . yes C(5) C(6) 1.35(1) . . yes C(5) H(2) 0.978 . . no C(6) C(7) 1.40(1) . . yes C(6) H(3) 0.978 . . no C(7) C(8) 1.36(1) . . yes C(7) H(4) 0.977 . . no C(8) C(9) 1.40(1) . . yes C(8) H(5) 0.970 . . no C(9) C(10) 1.40(1) . . yes C(10) C(11) 1.346(10) . . yes C(10) H(6) 0.968 . . no C(11) C(12) 1.450(10) . . yes C(13) C(14) 1.483(9) . . yes C(14) C(15) 1.357(10) . . yes C(14) C(23) 1.392(10) . . yes C(15) C(16) 1.435(10) . . yes C(15) H(7) 0.976 . . no C(16) C(17) 1.41(1) . . yes C(16) C(21) 1.41(1) . . yes C(17) C(18) 1.39(1) . . yes C(17) H(8) 0.982 . . no C(18) C(19) 1.39(1) . . yes C(18) H(9) 0.975 . . no C(19) C(20) 1.34(1) . . yes C(19) H(10) 0.972 . . no C(20) C(21) 1.428(10) . . yes C(20) H(11) 0.981 . . no C(21) C(22) 1.422(10) . . yes C(22) C(23) 1.370(9) . . yes C(22) H(12) 0.985 . . no C(23) C(24) 1.457(9) . . yes C(26) C(27) 1.45(3) . . yes C(26) C(27) 1.54(4) . 2_665 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 N(2) Co(1) N(2) 180.0 . 1_555 2_555 yes N(2) Co(1) N(4) 89.7(2) . 1_555 1_555 yes N(2) Co(1) N(4) 90.3(2) . 1_555 2_555 yes N(2) Co(1) C(25) 88.3(3) . 1_555 1_555 yes N(2) Co(1) C(25) 91.7(3) . 1_555 2_555 yes N(2) Co(1) N(4) 90.3(2) . 2_555 1_555 yes N(2) Co(1) N(4) 89.7(2) . 2_555 2_555 yes N(2) Co(1) C(25) 91.7(3) . 2_555 1_555 yes N(2) Co(1) C(25) 88.3(3) . 2_555 2_555 yes N(4) Co(1) N(4) 180.0 . 1_555 2_555 yes N(4) Co(1) C(25) 89.8(3) . 1_555 1_555 yes N(4) Co(1) C(25) 90.2(3) . 1_555 2_555 yes N(4) Co(1) C(25) 90.2(3) . 2_555 1_555 yes N(4) Co(1) C(25) 89.8(3) . 2_555 2_555 yes C(25) Co(1) C(25) 180.0 . 1_555 2_555 yes C(1) N(1) C(24) 122.2(6) . 1_555 2_555 yes Co(1) N(2) C(1) 126.0(5) . 1_555 1_555 yes Co(1) N(2) C(12) 127.0(5) . 1_555 1_555 yes C(1) N(2) C(12) 107.0(6) . 1_555 1_555 yes C(12) N(3) C(13) 120.2(7) . 1_555 1_555 yes Co(1) N(4) C(13) 125.0(5) . 1_555 1_555 yes Co(1) N(4) C(24) 125.0(5) . 1_555 1_555 yes C(13) N(4) C(24) 109.9(6) . 1_555 1_555 yes C(26) N(6) C(27) 79(2) . 2_665 1_555 yes N(1) C(1) N(2) 127.6(7) . 1_555 1_555 yes N(1) C(1) C(2) 122.2(6) . 1_555 1_555 yes N(2) C(1) C(2) 110.2(6) . 1_555 1_555 yes C(1) C(2) C(3) 132.5(7) . 1_555 1_555 yes C(1) C(2) C(11) 106.1(6) . 1_555 1_555 yes C(3) C(2) C(11) 121.4(7) . 1_555 1_555 yes C(2) C(3) C(4) 119.0(7) . 1_555 1_555 yes C(2) C(3) H(1) 120.3 . 1_555 1_555 no C(4) C(3) H(1) 120.6 . 1_555 1_555 no C(3) C(4) C(5) 122.2(7) . 1_555 1_555 yes C(3) C(4) C(9) 119.7(7) . 1_555 1_555 yes C(5) C(4) C(9) 118.1(7) . 1_555 1_555 yes C(4) C(5) C(6) 121.9(8) . 1_555 1_555 yes C(4) C(5) H(2) 119.1 . 1_555 1_555 no C(6) C(5) H(2) 119.0 . 1_555 1_555 no C(5) C(6) C(7) 120.0(8) . 1_555 1_555 yes C(5) C(6) H(3) 120.2 . 1_555 1_555 no C(7) C(6) H(3) 119.7 . 1_555 1_555 no C(6) C(7) C(8) 119.6(8) . 1_555 1_555 yes C(6) C(7) H(4) 119.8 . 1_555 1_555 no C(8) C(7) H(4) 120.6 . 1_555 1_555 no C(7) C(8) C(9) 122.9(8) . 1_555 1_555 yes C(7) C(8) H(5) 118.3 . 1_555 1_555 no C(9) C(8) H(5) 118.9 . 1_555 1_555 no C(4) C(9) C(8) 117.5(7) . 1_555 1_555 yes C(4) C(9) C(10) 119.6(7) . 1_555 1_555 yes C(8) C(9) C(10) 122.9(8) . 1_555 1_555 yes C(9) C(10) C(11) 119.3(7) . 1_555 1_555 yes C(9) C(10) H(6) 120.3 . 1_555 1_555 no C(11) C(10) H(6) 120.3 . 1_555 1_555 no C(2) C(11) C(10) 121.0(7) . 1_555 1_555 yes C(2) C(11) C(12) 105.2(6) . 1_555 1_555 yes C(10) C(11) C(12) 133.8(7) . 1_555 1_555 yes N(2) C(12) N(3) 128.1(7) . 1_555 1_555 yes N(2) C(12) C(11) 111.5(6) . 1_555 1_555 yes N(3) C(12) C(11) 120.3(7) . 1_555 1_555 yes N(3) C(13) N(4) 130.0(7) . 1_555 1_555 yes N(3) C(13) C(14) 122.0(7) . 1_555 1_555 yes N(4) C(13) C(14) 108.0(6) . 1_555 1_555 yes C(13) C(14) C(15) 130.2(7) . 1_555 1_555 yes C(13) C(14) C(23) 106.5(6) . 1_555 1_555 yes C(15) C(14) C(23) 123.3(7) . 1_555 1_555 yes C(14) C(15) C(16) 116.4(7) . 1_555 1_555 yes C(14) C(15) H(7) 122.2 . 1_555 1_555 no C(16) C(15) H(7) 121.4 . 1_555 1_555 no C(15) C(16) C(17) 120.6(8) . 1_555 1_555 yes C(15) C(16) C(21) 120.2(7) . 1_555 1_555 yes C(17) C(16) C(21) 119.2(7) . 1_555 1_555 yes C(16) C(17) C(18) 120.0(8) . 1_555 1_555 yes C(16) C(17) H(8) 120.1 . 1_555 1_555 no C(18) C(17) H(8) 119.8 . 1_555 1_555 no C(17) C(18) C(19) 120.1(8) . 1_555 1_555 yes C(17) C(18) H(9) 119.9 . 1_555 1_555 no C(19) C(18) H(9) 120.0 . 1_555 1_555 no C(18) C(19) C(20) 121.2(8) . 1_555 1_555 yes C(18) C(19) H(10) 119.6 . 1_555 1_555 no C(20) C(19) H(10) 119.2 . 1_555 1_555 no C(19) C(20) C(21) 120.8(8) . 1_555 1_555 yes C(19) C(20) H(11) 119.9 . 1_555 1_555 no C(21) C(20) H(11) 119.3 . 1_555 1_555 no C(16) C(21) C(20) 118.7(7) . 1_555 1_555 yes C(16) C(21) C(22) 121.3(7) . 1_555 1_555 yes C(20) C(21) C(22) 120.0(8) . 1_555 1_555 yes C(21) C(22) C(23) 116.3(7) . 1_555 1_555 yes C(21) C(22) H(12) 121.9 . 1_555 1_555 no C(23) C(22) H(12) 121.8 . 1_555 1_555 no C(14) C(23) C(22) 122.4(7) . 1_555 1_555 yes C(14) C(23) C(24) 107.2(6) . 1_555 1_555 yes C(22) C(23) C(24) 130.4(7) . 1_555 1_555 yes N(1) C(24) N(4) 128.8(7) . 2_555 1_555 yes N(1) C(24) C(23) 122.8(6) . 2_555 1_555 yes N(4) C(24) C(23) 108.4(6) . 1_555 1_555 yes Co(1) C(25) N(5) 179.2(8) . 1_555 1_555 yes N(6) C(26) C(27) 124(3) . 2_665 1_555 yes N(6) C(26) C(27) 41(1) . 2_665 2_665 yes C(27) C(26) C(27) 83(2) . 1_555 2_665 yes N(6) C(27) C(26) 152(4) . 1_555 1_555 yes N(6) C(27) C(26) 58(2) . 1_555 2_665 yes C(26) C(27) C(26) 96(2) . 1_555 2_665 yes #===END data_Co(Nc)(CN)2-2DCB #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C62 H32 Cl4 Co1 N10 ' _chemical_formula_moiety '?' _chemical_formula_weight 1117.75 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.684(1) _cell_length_b 15.005(2) _cell_length_c 8.068(1) _cell_angle_alpha 92.371(7) _cell_angle_beta 95.720(6) _cell_angle_gamma 70.079(4) _cell_volume 1209.9(3) _cell_formula_units_Z 1 _cell_measurement_reflns_used 6247 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'purple' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.632 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5066 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 27.5 _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F.. ; _reflns_number_total 5066 _reflns_number_gt 2359 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.0450 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2359 _refine_ls_number_parameters 349 _refine_ls_goodness_of_fit_ref 2.360 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.60 _refine_diff_density_min -0.49 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Co' 'Co' 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co(1) Co 1.0000 0.0000 1.0000 0.0230(4) Uani 1.00 d S . . Cl(1) Cl 1.2580(2) 0.4448(2) 0.9751(3) 0.0717(9) Uani 1.00 d . . . Cl(2) Cl 1.2487(2) 0.6329(2) 1.1656(3) 0.0643(8) Uani 1.00 d . . . N(1) N 1.1279(5) -0.0738(4) 1.3864(6) 0.026(2) Uani 1.00 d . . . N(2) N 1.1203(5) 0.0340(3) 1.1660(6) 0.022(2) Uani 1.00 d . . . N(3) N 1.1675(5) 0.1565(4) 1.0243(6) 0.025(2) Uani 1.00 d . . . N(4) N 0.9861(5) -0.0941(3) 1.1451(5) 0.022(2) Uani 1.00 d . . . N(5) N 0.7591(6) 0.1463(4) 1.1479(6) 0.035(2) Uani 1.00 d . . . C(1) C 1.1605(6) -0.0064(5) 1.3223(7) 0.024(2) Uani 1.00 d . . . C(2) C 1.2493(6) 0.0383(5) 1.4138(7) 0.024(2) Uani 1.00 d . . . C(3) C 1.3092(6) 0.0239(4) 1.5713(7) 0.021(2) Uani 1.00 d . . . C(4) C 1.3885(6) 0.0819(5) 1.6253(7) 0.024(2) Uani 1.00 d . . . C(5) C 1.4505(7) 0.0740(5) 1.7907(8) 0.032(2) Uani 1.00 d . . . C(6) C 1.5255(6) 0.1283(5) 1.8436(8) 0.034(2) Uani 1.00 d . . . C(7) C 1.5466(7) 0.1900(5) 1.7356(9) 0.038(2) Uani 1.00 d . . . C(8) C 1.4881(6) 0.2018(5) 1.5752(8) 0.032(2) Uani 1.00 d . . . C(9) C 1.4074(6) 0.1456(4) 1.5173(8) 0.025(2) Uani 1.00 d . . . C(10) C 1.3406(6) 0.1581(4) 1.3492(7) 0.024(2) Uani 1.00 d . . . C(11) C 1.2650(6) 0.1026(4) 1.3064(7) 0.022(2) Uani 1.00 d . . . C(12) C 1.1786(6) 0.1012(5) 1.1502(8) 0.026(2) Uani 1.00 d . . . C(13) C 1.0886(6) 0.1530(5) 0.8892(8) 0.025(2) Uani 1.00 d . . . C(14) C 1.0747(6) 0.2133(5) 0.7460(7) 0.024(2) Uani 1.00 d . . . C(15) C 1.1289(6) 0.2797(5) 0.7194(8) 0.028(2) Uani 1.00 d . . . C(16) C 1.0990(6) 0.3256(5) 0.5621(8) 0.024(2) Uani 1.00 d . . . C(17) C 1.1590(7) 0.3907(5) 0.5213(8) 0.033(2) Uani 1.00 d . . . C(18) C 1.1309(7) 0.4324(5) 0.3684(8) 0.038(2) Uani 1.00 d . . . C(19) C 1.0416(7) 0.4083(5) 0.2488(8) 0.040(2) Uani 1.00 d . . . C(20) C 0.9829(7) 0.3452(5) 0.2826(8) 0.034(2) Uani 1.00 d . . . C(21) C 1.0082(6) 0.3000(4) 0.4388(7) 0.027(2) Uani 1.00 d . . . C(22) C 0.9531(6) 0.2309(5) 0.4733(8) 0.027(2) Uani 1.00 d . . . C(23) C 0.9865(6) 0.1892(5) 0.6234(8) 0.027(2) Uani 1.00 d . . . C(24) C 1.0482(6) -0.1149(4) 1.3037(7) 0.026(2) Uani 1.00 d . . . C(25) C 0.8505(6) 0.0927(4) 1.0927(7) 0.021(2) Uani 1.00 d . . . C(26) C 1.3891(8) 0.4506(6) 1.1092(9) 0.043(3) Uani 1.00 d . . . C(27) C 1.3875(7) 0.5323(5) 1.1924(8) 0.037(2) Uani 1.00 d . . . C(28) C 1.4953(8) 0.5378(6) 1.2979(9) 0.048(3) Uani 1.00 d . . . C(29) C 1.6068(9) 0.4534(6) 1.3206(10) 0.060(3) Uani 1.00 d . . . C(30) C 1.6070(8) 0.3706(6) 1.2412(10) 0.051(3) Uani 1.00 d . . . C(31) C 1.5010(8) 0.3654(5) 1.1371(9) 0.049(3) Uani 1.00 d . . . H(1) H 1.3011 -0.0247 1.6419 0.0262 Uiso 1.00 calc . . . H(2) H 1.4412 0.0277 1.8674 0.0352 Uiso 1.00 calc . . . H(3) H 1.5617 0.1279 1.9602 0.0422 Uiso 1.00 calc . . . H(4) H 1.6033 0.2257 1.7751 0.0390 Uiso 1.00 calc . . . H(5) H 1.5025 0.2482 1.5022 0.0371 Uiso 1.00 calc . . . H(6) H 1.3513 0.2035 1.2720 0.0304 Uiso 1.00 calc . . . H(7) H 1.1909 0.2948 0.8059 0.0338 Uiso 1.00 calc . . . H(8) H 1.2216 0.4070 0.6060 0.0384 Uiso 1.00 calc . . . H(9) H 1.1740 0.4785 0.3409 0.0461 Uiso 1.00 calc . . . H(10) H 1.0223 0.4381 0.1388 0.0479 Uiso 1.00 calc . . . H(11) H 0.9214 0.3298 0.1946 0.0368 Uiso 1.00 calc . . . H(12) H 0.8929 0.2133 0.3893 0.0316 Uiso 1.00 calc . . . H(13) H 1.4951 0.5978 1.3520 0.0557 Uiso 1.00 calc . . . H(14) H 1.6816 0.4557 1.3935 0.0725 Uiso 1.00 calc . . . H(15) H 1.6867 0.3133 1.2613 0.0541 Uiso 1.00 calc . . . H(16) H 1.5003 0.3050 1.0856 0.0566 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 Co(1) 0.0199(8) 0.0262(9) 0.0211(7) -0.0072(7) -0.0031(6) -0.0043(7) Cl(1) 0.069(2) 0.101(2) 0.058(1) -0.047(2) 0.004(1) -0.013(1) Cl(2) 0.050(1) 0.048(2) 0.087(2) -0.004(1) 0.013(1) 0.003(1) N(1) 0.021(3) 0.036(4) 0.021(3) -0.010(3) 0.000(2) -0.004(3) N(2) 0.023(3) 0.022(4) 0.019(3) -0.007(3) -0.002(2) -0.005(3) N(3) 0.024(3) 0.033(4) 0.021(3) -0.013(3) -0.002(3) -0.002(3) N(4) 0.026(3) 0.025(3) 0.020(3) -0.017(3) -0.001(2) 0.002(3) N(5) 0.024(3) 0.044(4) 0.030(3) -0.007(3) -0.006(3) -0.006(3) C(1) 0.017(4) 0.038(4) 0.019(3) -0.010(3) 0.005(3) -0.008(3) C(2) 0.020(4) 0.027(4) 0.025(4) -0.007(3) 0.000(3) -0.007(3) C(3) 0.022(4) 0.019(4) 0.022(3) -0.007(3) -0.001(3) 0.000(3) C(4) 0.015(4) 0.026(4) 0.027(4) -0.003(3) 0.002(3) -0.013(3) C(5) 0.031(4) 0.031(4) 0.029(4) -0.007(4) -0.001(3) -0.009(3) C(6) 0.025(4) 0.047(5) 0.031(4) -0.016(4) -0.008(3) -0.010(4) C(7) 0.033(4) 0.032(5) 0.047(5) -0.014(4) -0.012(4) -0.019(4) C(8) 0.025(4) 0.028(4) 0.043(4) -0.013(3) -0.008(3) -0.005(3) C(9) 0.021(4) 0.020(4) 0.032(4) -0.005(3) 0.003(3) -0.007(3) C(10) 0.023(4) 0.021(4) 0.025(4) -0.004(3) -0.003(3) -0.001(3) C(11) 0.013(4) 0.022(4) 0.025(3) 0.000(3) 0.000(3) -0.003(3) C(12) 0.019(4) 0.029(4) 0.030(4) -0.010(3) 0.000(3) -0.013(3) C(13) 0.024(4) 0.023(4) 0.028(4) -0.009(3) 0.004(3) 0.000(3) C(14) 0.015(4) 0.027(4) 0.027(4) -0.004(3) 0.000(3) -0.002(3) C(15) 0.021(4) 0.032(4) 0.029(4) -0.006(3) 0.003(3) -0.011(3) C(16) 0.018(4) 0.017(4) 0.034(4) 0.000(3) 0.006(3) 0.000(3) C(17) 0.030(4) 0.031(5) 0.035(4) -0.007(4) 0.005(3) -0.003(3) C(18) 0.039(5) 0.034(5) 0.045(5) -0.015(4) 0.010(4) 0.003(4) C(19) 0.039(5) 0.048(5) 0.027(4) -0.008(4) 0.006(4) 0.012(4) C(20) 0.028(4) 0.044(5) 0.029(4) -0.010(4) 0.004(3) 0.003(3) C(21) 0.021(4) 0.024(4) 0.031(4) -0.002(3) 0.009(3) 0.000(3) C(22) 0.017(4) 0.035(4) 0.025(4) -0.006(3) 0.002(3) -0.004(3) C(23) 0.022(4) 0.029(5) 0.031(4) -0.011(4) 0.005(3) -0.004(3) C(24) 0.023(4) 0.025(4) 0.023(4) -0.002(3) -0.004(3) 0.000(3) C(25) 0.024(4) 0.018(4) 0.020(3) -0.008(3) -0.005(3) 0.002(3) C(26) 0.045(5) 0.048(5) 0.042(5) -0.020(5) 0.009(4) 0.004(4) C(27) 0.046(5) 0.032(4) 0.040(4) -0.019(4) 0.019(4) 0.001(4) C(28) 0.040(5) 0.050(6) 0.054(5) -0.012(5) 0.007(4) 0.005(4) C(29) 0.059(6) 0.073(7) 0.056(5) -0.035(6) 0.002(5) 0.002(5) C(30) 0.047(5) 0.047(6) 0.056(5) -0.013(5) 0.009(4) 0.003(4) C(31) 0.065(6) 0.036(5) 0.053(5) -0.021(5) 0.021(5) 0.002(4) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS' _computing_cell_refinement 'PROCESS' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Co(1) N(2) 1.938(4) . . yes Co(1) N(2) 1.938(4) . 2_757 yes Co(1) N(4) 1.925(5) . . yes Co(1) N(4) 1.925(5) . 2_757 yes Co(1) C(25) 1.918(7) . . yes Co(1) C(25) 1.918(7) . 2_757 yes Cl(1) C(26) 1.709(7) . . yes Cl(2) C(27) 1.724(7) . . yes N(1) C(1) 1.314(8) . . yes N(1) C(24) 1.331(7) . 2_757 yes N(2) C(1) 1.386(8) . . yes N(2) C(12) 1.367(8) . . yes N(3) C(12) 1.307(8) . . yes N(3) C(13) 1.324(7) . . yes N(4) C(13) 1.381(7) . 2_757 yes N(4) C(24) 1.375(7) . 2_757 yes N(5) C(25) 1.151(7) . . yes C(1) C(2) 1.464(8) . . yes C(2) C(3) 1.353(8) . . yes C(2) C(11) 1.384(9) . . yes C(3) C(4) 1.442(8) . . yes C(3) H(1) 0.975 . . no C(4) C(5) 1.424(8) . . yes C(4) C(9) 1.396(9) . . yes C(5) C(6) 1.352(8) . . yes C(5) H(2) 0.985 . . no C(6) C(7) 1.383(10) . . yes C(6) H(3) 0.977 . . no C(7) C(8) 1.373(9) . . yes C(7) H(4) 0.962 . . no C(8) C(9) 1.432(8) . . yes C(8) H(5) 0.990 . . no C(9) C(10) 1.455(8) . . yes C(10) C(11) 1.359(8) . . yes C(10) H(6) 0.983 . . no C(11) C(12) 1.488(8) . . yes C(13) C(14) 1.464(9) . . yes C(14) C(15) 1.345(9) . . yes C(14) C(23) 1.417(8) . . yes C(15) C(16) 1.422(9) . . yes C(15) H(7) 0.988 . . no C(16) C(17) 1.404(9) . . yes C(16) C(21) 1.449(8) . . yes C(17) C(18) 1.367(9) . . yes C(17) H(8) 0.990 . . no C(18) C(19) 1.408(9) . . yes C(18) H(9) 0.993 . . no C(19) C(20) 1.356(9) . . yes C(19) H(10) 0.980 . . no C(20) C(21) 1.415(9) . . yes C(20) H(11) 0.995 . . no C(21) C(22) 1.402(8) . . yes C(22) C(23) 1.349(9) . . yes C(22) H(12) 0.979 . . no C(23) C(24) 1.446(9) . . yes C(26) C(27) 1.374(9) . . yes C(26) C(31) 1.43(1) . . yes C(27) C(28) 1.386(9) . . yes C(28) C(29) 1.41(1) . . yes C(28) H(13) 0.987 . . no C(29) C(30) 1.39(1) . . yes C(29) H(14) 0.952 . . no C(30) C(31) 1.381(10) . . yes C(30) H(15) 0.988 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(2) Co(1) N(2) 180.0 . 1_555 2_757 yes N(2) Co(1) N(4) 91.0(2) . 1_555 1_555 yes N(2) Co(1) N(4) 89.0(2) . 1_555 2_757 yes N(2) Co(1) C(25) 89.8(2) . 1_555 1_555 yes N(2) Co(1) C(25) 90.2(2) . 1_555 2_757 yes N(2) Co(1) N(4) 89.0(2) . 2_757 1_555 yes N(2) Co(1) N(4) 91.0(2) . 2_757 2_757 yes N(2) Co(1) C(25) 90.2(2) . 2_757 1_555 yes N(2) Co(1) C(25) 89.8(2) . 2_757 2_757 yes N(4) Co(1) N(4) 180.0000(1) . 1_555 2_757 yes N(4) Co(1) C(25) 89.7(2) . 1_555 1_555 yes N(4) Co(1) C(25) 90.3(2) . 1_555 2_757 yes N(4) Co(1) C(25) 90.3(2) . 2_757 1_555 yes N(4) Co(1) C(25) 89.7(2) . 2_757 2_757 yes C(25) Co(1) C(25) 180.0 . 1_555 2_757 yes C(1) N(1) C(24) 122.9(5) . 1_555 2_757 yes Co(1) N(2) C(1) 124.7(4) . 1_555 1_555 yes Co(1) N(2) C(12) 126.4(4) . 1_555 1_555 yes C(1) N(2) C(12) 108.9(5) . 1_555 1_555 yes C(12) N(3) C(13) 120.0(5) . 1_555 1_555 yes Co(1) N(4) C(13) 126.5(4) . 1_555 2_757 yes Co(1) N(4) C(24) 126.4(4) . 1_555 2_757 yes C(13) N(4) C(24) 107.1(5) . 2_757 2_757 yes N(1) C(1) N(2) 128.2(5) . 1_555 1_555 yes N(1) C(1) C(2) 122.7(5) . 1_555 1_555 yes N(2) C(1) C(2) 109.1(6) . 1_555 1_555 yes C(1) C(2) C(3) 130.0(6) . 1_555 1_555 yes C(1) C(2) C(11) 106.7(5) . 1_555 1_555 yes C(3) C(2) C(11) 123.3(5) . 1_555 1_555 yes C(2) C(3) C(4) 116.0(6) . 1_555 1_555 yes C(2) C(3) H(1) 121.9 . 1_555 1_555 no C(4) C(3) H(1) 122.0 . 1_555 1_555 no C(3) C(4) C(5) 119.7(6) . 1_555 1_555 yes C(3) C(4) C(9) 121.2(5) . 1_555 1_555 yes C(5) C(4) C(9) 119.1(6) . 1_555 1_555 yes C(4) C(5) C(6) 120.6(7) . 1_555 1_555 yes C(4) C(5) H(2) 120.1 . 1_555 1_555 no C(6) C(5) H(2) 119.3 . 1_555 1_555 no C(5) C(6) C(7) 120.4(6) . 1_555 1_555 yes C(5) C(6) H(3) 121.4 . 1_555 1_555 no C(7) C(6) H(3) 118.1 . 1_555 1_555 no C(6) C(7) C(8) 121.9(6) . 1_555 1_555 yes C(6) C(7) H(4) 119.0 . 1_555 1_555 no C(8) C(7) H(4) 119.1 . 1_555 1_555 no C(7) C(8) C(9) 118.6(6) . 1_555 1_555 yes C(7) C(8) H(5) 120.0 . 1_555 1_555 no C(9) C(8) H(5) 121.4 . 1_555 1_555 no C(4) C(9) C(8) 119.5(5) . 1_555 1_555 yes C(4) C(9) C(10) 120.1(5) . 1_555 1_555 yes C(8) C(9) C(10) 120.4(6) . 1_555 1_555 yes C(9) C(10) C(11) 115.9(6) . 1_555 1_555 yes C(9) C(10) H(6) 121.3 . 1_555 1_555 no C(11) C(10) H(6) 122.8 . 1_555 1_555 no C(2) C(11) C(10) 123.3(5) . 1_555 1_555 yes C(2) C(11) C(12) 106.9(5) . 1_555 1_555 yes C(10) C(11) C(12) 129.6(6) . 1_555 1_555 yes N(2) C(12) N(3) 129.4(6) . 1_555 1_555 yes N(2) C(12) C(11) 108.3(6) . 1_555 1_555 yes N(3) C(12) C(11) 122.3(6) . 1_555 1_555 yes N(3) C(13) N(4) 128.6(6) . 1_555 2_757 yes N(3) C(13) C(14) 121.4(6) . 1_555 1_555 yes N(4) C(13) C(14) 109.9(5) . 2_757 1_555 yes C(13) C(14) C(15) 131.8(6) . 1_555 1_555 yes C(13) C(14) C(23) 106.0(6) . 1_555 1_555 yes C(15) C(14) C(23) 122.2(6) . 1_555 1_555 yes C(14) C(15) C(16) 118.8(6) . 1_555 1_555 yes C(14) C(15) H(7) 120.6 . 1_555 1_555 no C(16) C(15) H(7) 120.5 . 1_555 1_555 no C(15) C(16) C(17) 122.0(6) . 1_555 1_555 yes C(15) C(16) C(21) 118.2(6) . 1_555 1_555 yes C(17) C(16) C(21) 119.7(6) . 1_555 1_555 yes C(16) C(17) C(18) 121.1(6) . 1_555 1_555 yes C(16) C(17) H(8) 119.0 . 1_555 1_555 no C(18) C(17) H(8) 119.9 . 1_555 1_555 no C(17) C(18) C(19) 119.4(7) . 1_555 1_555 yes C(17) C(18) H(9) 120.4 . 1_555 1_555 no C(19) C(18) H(9) 120.2 . 1_555 1_555 no C(18) C(19) C(20) 121.3(6) . 1_555 1_555 yes C(18) C(19) H(10) 119.5 . 1_555 1_555 no C(20) C(19) H(10) 119.2 . 1_555 1_555 no C(19) C(20) C(21) 121.7(6) . 1_555 1_555 yes C(19) C(20) H(11) 118.8 . 1_555 1_555 no C(21) C(20) H(11) 119.4 . 1_555 1_555 no C(16) C(21) C(20) 116.8(6) . 1_555 1_555 yes C(16) C(21) C(22) 120.9(6) . 1_555 1_555 yes C(20) C(21) C(22) 122.4(6) . 1_555 1_555 yes C(21) C(22) C(23) 118.4(6) . 1_555 1_555 yes C(21) C(22) H(12) 120.6 . 1_555 1_555 no C(23) C(22) H(12) 121.0 . 1_555 1_555 no C(14) C(23) C(22) 121.5(6) . 1_555 1_555 yes C(14) C(23) C(24) 105.9(5) . 1_555 1_555 yes C(22) C(23) C(24) 132.6(6) . 1_555 1_555 yes N(1) C(24) N(4) 126.9(6) . 2_757 2_757 yes N(1) C(24) C(23) 122.1(5) . 2_757 1_555 yes N(4) C(24) C(23) 111.1(5) . 2_757 1_555 yes Co(1) C(25) N(5) 177.9(6) . 1_555 1_555 yes Cl(1) C(26) C(27) 121.5(7) . 1_555 1_555 yes Cl(1) C(26) C(31) 116.4(6) . 1_555 1_555 yes C(27) C(26) C(31) 122.0(7) . 1_555 1_555 yes Cl(2) C(27) C(26) 120.2(6) . 1_555 1_555 yes Cl(2) C(27) C(28) 117.9(6) . 1_555 1_555 yes C(26) C(27) C(28) 121.9(7) . 1_555 1_555 yes C(27) C(28) C(29) 116.9(7) . 1_555 1_555 yes C(27) C(28) H(13) 121.4 . 1_555 1_555 no C(29) C(28) H(13) 121.6 . 1_555 1_555 no C(28) C(29) C(30) 120.6(8) . 1_555 1_555 yes C(28) C(29) H(14) 118.1 . 1_555 1_555 no C(30) C(29) H(14) 121.3 . 1_555 1_555 no C(29) C(30) C(31) 123.5(8) . 1_555 1_555 yes C(29) C(30) H(15) 117.2 . 1_555 1_555 no C(31) C(30) H(15) 119.3 . 1_555 1_555 no C(26) C(31) C(30) 115.0(7) . 1_555 1_555 yes #===END