# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1337 data_aje2 #------------------------------------------------------------------------------ _audit_creation_date '1998-11-17' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; 94-02-28 structure finished and report compiled 98-11-18 cif generated from archived files 98-11-18 acw modifies cif ; #------------------------------------------------------------------------------ _publ_requested_journal ' J. Chem. Soc., Dalton Trans. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ; Dr Anthony C. Willis ; _publ_contact_author_address ; Research School of Chemistry Australian National University Canberra, ACT, 0200 Australia ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 61 2 6249 4109 ' _publ_contact_author_fax ' 61 2 6249 0750 ' _publ_contact_author_email ' Anthony.Willis@anu.edu.au ' loop_ _publ_author_name _publ_author_address ' Angus, Patricia M.' ; Research School of Chemistry Australian National University Canberra, ACT, 0200 Australia ; ' Elliott, Anthony J. ' ; Research School of Chemistry Australian National University Canberra, ACT, 0200 Australia ; ' Sargeson, Alan M. ' ; Research School of Chemistry Australian National University Canberra, ACT, 0200 Australia ; ' Willis, Anthony C. ' ; Research School of Chemistry Australian National University Canberra, ACT, 0200 Australia ; _publ_section_title ; Synthesis and properties of cobalt(III) complexes of tripodal ligands containing amide functional groups ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; Data can only be collected to theta 60 deg on a Rigaku AFC6R diffractometer with a beam tunnel in place. The reflection to parameter ratio is therefore less than ideal. ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. de Meulenaer, J. & Tompa, H. (1965), Acta Cryst. 19, 1014. Sheldrick, G.M. (1985). In: "Crystallographic Computing 3" (Eds G.M. Sheldrick, C. Kruger and R. Goddard) Oxford University Press, pp. 175-189. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ loop_ _publ_manuscript_incl_extra_item '_geom_extra_table_head_3' '_geom_bond_atom_site_label_D' '_geom_bond_atom_site_label_H' '_geom_contact_atom_site_label_A' '_geom_bond_distance_DH' '_geom_contact_distance_HA' '_geom_contact_distance_DA' '_geom_angle_DHA' '_geom_contact_site_symmetry_A' # # #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; SHELXS86 (Sheldrick, 1985) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 8.040(3) _cell_length_b 8.040 _cell_length_c 43.730(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2447.8(5) _cell_formula_units_Z 6 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 46.9 _cell_measurement_theta_max 49.2 #------------------------------------------------------------------------------ _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 65 ' _symmetry_Int_Tables_number 170 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -y, +x-y,2/3+z' ' -x+y, -x,1/3+z' ' -x, -y,1/2+z' ' +y, -x+y,1/6+z' ' +x-y, +x,5/6+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'hexagonal prism' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 398.30 _chemical_formula_analytical ? _chemical_formula_sum 'C11 H27 Co N6 O6 ' _chemical_formula_moiety 'C11 H21 Co N6, 3(H2 O)' _chemical_name_systematic ; [(1,1,1-tris(4-amino-1-oxo-2-azabutyl)ethane)cobalt(III)] trihydrate ; _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1260.00 _exptl_absorpt_coefficient_mu 8.650 _exptl_absorpt_correction_type ; analytical (de Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_max 0.338 _exptl_absorpt_correction_T_min 0.244 _exptl_special_details ; The scan width was (1.30+0.30tan\q)\% with an \w scan speed of 16\% per minute (up to 5 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC6R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.72 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3956 _reflns_number_total 1259 _reflns_number_gt 1090 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.04984 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 59.98 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.12944 _diffrn_orient_matrix_UB_12 -0.02667 _diffrn_orient_matrix_UB_13 0.00702 _diffrn_orient_matrix_UB_21 -0.05968 _diffrn_orient_matrix_UB_22 -0.13074 _diffrn_orient_matrix_UB_23 -0.00941 _diffrn_orient_matrix_UB_31 0.01769 _diffrn_orient_matrix_UB_32 -0.05314 _diffrn_orient_matrix_UB_33 0.01962 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 66 0.017 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 162 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Co 0 6 -2.464 3.608 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 36 0.029 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 36 0.047 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Co(1) 0.3398(1) 0.2575(1) 0.0000 0.0196(2) 1.000 . Uani d ? O(1) 0.0788(5) 0.3805(5) 0.06647(8) 0.031(1) 1.000 . Uani d ? O(2) 0.4654(5) 0.8087(5) 0.00251(8) 0.030(1) 1.000 . Uani d ? O(3) 0.6570(5) 0.5816(5) 0.07028(8) 0.031(1) 1.000 . Uani d ? O(4) 0.7134(6) 0.7875(6) 0.12633(8) 0.047(1) 1.000 . Uani d ? O(5) -0.0164(5) 0.6203(5) 0.09611(8) 0.036(1) 1.000 . Uani d ? O(6) -0.0363(6) 0.1995(6) 0.12345(8) 0.040(1) 1.000 . Uani d ? N(1) 0.2145(6) -0.0220(6) 0.0090(1) 0.030(1) 1.000 . Uani d ? N(2) 0.1416(6) 0.2547(6) 0.02387(9) 0.023(1) 1.000 . Uani d ? N(3) 0.1925(6) 0.1962(6) -0.03928(9) 0.027(1) 1.000 . Uani d ? N(4) 0.4245(6) 0.5161(6) -0.01139(9) 0.022(1) 1.000 . Uani d ? N(5) 0.5653(7) 0.2576(7) -0.0190(1) 0.033(1) 1.000 . Uani d ? N(6) 0.5000(6) 0.3423(6) 0.03501(9) 0.023(1) 1.000 . Uani d ? C(1) 0.0728(9) -0.0673(8) 0.0341(1) 0.035(2) 1.000 . Uani d ? C(2) -0.0181(8) 0.0578(8) 0.0299(1) 0.032(2) 1.000 . Uani d ? C(3) 0.1843(7) 0.3883(7) 0.0446(1) 0.022(1) 1.000 . Uani d ? C(4) 0.2036(8) 0.3693(8) -0.0519(1) 0.033(2) 1.000 . Uani d ? C(5) 0.3935(8) 0.5370(8) -0.0439(1) 0.030(2) 1.000 . Uani d ? C(6) 0.4306(7) 0.6397(8) 0.0081(1) 0.023(1) 1.000 . Uani d ? C(7) 0.7224(8) 0.3127(9) 0.0029(2) 0.036(2) 1.000 . Uani d ? C(8) 0.6430(8) 0.2776(8) 0.0351(1) 0.028(2) 1.000 . Uani d ? C(9) 0.5310(7) 0.4930(7) 0.0503(1) 0.022(1) 1.000 . Uani d ? C(10) 0.3900(8) 0.5674(8) 0.0422(1) 0.022(1) 1.000 . Uani d ? C(11) 0.4144(7) 0.7252(8) 0.0634(1) 0.027(1) 1.000 . Uani d ? H(1) 0.2996 -0.0507 0.0146 0.036 1.000 . Uiso c ? H(2) 0.1564 -0.0869 -0.0071 0.036 1.000 . Uiso c ? H(3) 0.0742 0.1123 -0.0359 0.032 1.000 . Uiso c ? H(4) 0.2403 0.1508 -0.0522 0.032 1.000 . Uiso c ? H(5) 0.6060 0.3377 -0.0340 0.040 1.000 . Uiso c ? H(6) 0.5299 0.1442 -0.0258 0.040 1.000 . Uiso c ? H(7) 0.1362 -0.0407 0.0534 0.042 1.000 . Uiso c ? H(8) -0.0234 -0.1990 0.0333 0.042 1.000 . Uiso c ? H(9) -0.1047 0.0130 0.0131 0.039 1.000 . Uiso c ? H(10) -0.0850 0.0561 0.0479 0.039 1.000 . Uiso c ? H(11) 0.1042 0.3863 -0.0435 0.040 1.000 . Uiso c ? H(12) 0.1900 0.3581 -0.0735 0.040 1.000 . Uiso c ? H(13) 0.4918 0.5367 -0.0560 0.036 1.000 . Uiso c ? H(14) 0.3926 0.6533 -0.0473 0.036 1.000 . Uiso c ? H(15) 0.8141 0.4450 0.0004 0.044 1.000 . Uiso c ? H(16) 0.7822 0.2382 -0.0007 0.044 1.000 . Uiso c ? H(17) 0.5834 0.1450 0.0400 0.034 1.000 . Uiso c ? H(18) 0.7424 0.3498 0.0494 0.034 1.000 . Uiso c ? H(19) 0.5405 0.8321 0.0614 0.032 1.000 . Uiso c ? H(20) 0.3949 0.6801 0.0839 0.032 1.000 . Uiso c ? H(21) 0.3232 0.7632 0.0584 0.032 1.000 . Uiso c ? H(22) 0.6892 0.7196 0.1057 0.059 1.000 . Uiso c ? H(23) 0.7844 0.9025 0.1161 0.059 1.000 . Uiso c ? H(24) 0.0272 0.5401 0.0819 0.044 1.000 . Uiso c ? H(25) 0.0397 0.6195 0.1152 0.044 1.000 . Uiso c ? H(26) -0.0390 0.2152 0.1048 0.051 1.000 . Uiso c ? H(27) -0.0793 0.2571 0.1351 0.051 1.000 . Uiso c ? 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) 0.0210(4) 0.0212(5) 0.0187(4) 0.0121(4) -0.0004(4) -0.0015(4) O(1) 0.033(2) 0.033(2) 0.027(2) 0.017(2) 0.009(2) -0.005(2) O(2) 0.038(2) 0.026(2) 0.029(2) 0.018(2) 0.004(2) 0.005(2) O(3) 0.029(2) 0.035(2) 0.034(2) 0.019(2) -0.010(2) -0.012(2) O(4) 0.055(3) 0.045(3) 0.036(2) 0.021(2) -0.002(2) -0.007(2) O(5) 0.039(2) 0.044(2) 0.031(2) 0.025(2) -0.010(2) -0.015(2) O(6) 0.050(3) 0.049(3) 0.034(2) 0.034(2) 0.007(2) 0.005(2) N(1) 0.033(3) 0.032(3) 0.031(3) 0.021(2) -0.009(2) -0.003(2) N(2) 0.023(2) 0.018(2) 0.024(2) 0.007(2) 0.003(2) 0.001(2) N(3) 0.029(3) 0.027(3) 0.024(2) 0.014(2) -0.002(2) -0.006(2) N(4) 0.022(2) 0.021(2) 0.019(2) 0.010(2) 0.001(2) 0.001(2) N(5) 0.037(3) 0.047(3) 0.023(2) 0.026(3) 0.000(2) -0.008(2) N(6) 0.022(2) 0.028(3) 0.023(2) 0.016(2) 0.000(2) -0.001(2) C(1) 0.035(3) 0.029(3) 0.035(3) 0.011(3) 0.003(3) 0.006(3) C(2) 0.024(3) 0.027(3) 0.033(3) 0.003(2) 0.003(3) -0.004(3) C(3) 0.020(3) 0.022(3) 0.026(3) 0.011(2) 0.006(3) 0.005(3) C(4) 0.040(3) 0.037(3) 0.028(3) 0.023(3) -0.008(3) -0.001(3) C(5) 0.036(3) 0.029(3) 0.020(3) 0.013(3) 0.003(3) 0.002(2) C(6) 0.018(3) 0.025(3) 0.026(3) 0.012(2) 0.000(2) 0.004(2) C(7) 0.027(3) 0.048(4) 0.040(3) 0.023(3) -0.005(3) -0.010(3) C(8) 0.031(3) 0.033(3) 0.033(3) 0.025(3) -0.005(3) -0.007(3) C(9) 0.020(3) 0.022(3) 0.023(3) 0.009(2) 0.000(2) 0.000(2) C(10) 0.023(3) 0.024(3) 0.021(3) 0.012(2) 0.001(2) -0.001(2) C(11) 0.029(3) 0.025(3) 0.027(3) 0.014(3) -0.001(3) -0.001(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; Refinement in space group P 6~1~ with inverted coordinates yielded a higher R-factor. ; _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1090 _refine_ls_number_parameters 216 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0270 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0290 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.720 _refine_ls_shift/esd_max 0.0060 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.31 _refine_diff_density_max 0.30 #------------------------------------------------------------------------------ _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(1) 1.989(4) . . yes Co(1) N(2) 1.895(4) . . yes Co(1) N(3) 2.003(4) . . yes Co(1) N(4) 1.902(4) . . yes Co(1) N(5) 1.995(4) . . yes Co(1) N(6) 1.895(4) . . yes O(1) C(3) 1.260(6) . . yes O(2) C(6) 1.267(6) . . yes O(3) C(9) 1.254(5) . . yes O(4) H(22) 1.02 . . no O(4) H(23) 0.92 . . no O(5) H(24) 1.07 . . no O(5) H(25) 0.95 . . no O(6) H(26) 0.83 . . no O(6) H(27) 0.87 . . no N(1) C(1) 1.491(7) . . yes N(1) H(1) 0.86 . . no N(1) H(2) 0.86 . . no N(2) C(2) 1.480(7) . . yes N(2) C(3) 1.312(6) . . yes N(3) C(4) 1.457(7) . . yes N(3) H(3) 0.86 . . no N(3) H(4) 0.86 . . no N(4) C(5) 1.469(6) . . yes N(4) C(6) 1.291(6) . . yes N(5) C(7) 1.466(7) . . yes N(5) H(5) 0.86 . . no N(5) H(6) 0.86 . . no N(6) C(8) 1.480(6) . . yes N(6) C(9) 1.296(6) . . yes C(1) C(2) 1.522(7) . . yes C(1) H(7) 0.95 . . no C(1) H(8) 0.95 . . no C(2) H(9) 0.95 . . no C(2) H(10) 0.95 . . no C(3) C(10) 1.561(7) . . yes C(4) C(5) 1.487(8) . . yes C(4) H(11) 0.95 . . no C(4) H(12) 0.95 . . no C(5) H(13) 0.95 . . no C(5) H(14) 0.95 . . no C(6) C(10) 1.575(7) . . yes C(7) C(8) 1.514(9) . . yes C(7) H(15) 0.95 . . no C(7) H(16) 0.95 . . no C(8) H(17) 0.95 . . no C(8) H(18) 0.95 . . no C(9) C(10) 1.564(7) . . yes C(10) C(11) 1.505(7) . . yes C(11) H(19) 0.95 . . no C(11) H(20) 0.95 . . no C(11) H(21) 0.95 . . 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(1) Co(1) N(2) 86.0(2) . . . yes N(1) Co(1) N(3) 89.4(2) . . . yes N(1) Co(1) N(4) 171.5(2) . . . yes N(1) Co(1) N(5) 91.7(2) . . . yes N(1) Co(1) N(6) 96.6(2) . . . yes N(2) Co(1) N(3) 94.5(2) . . . yes N(2) Co(1) N(4) 89.8(2) . . . yes N(2) Co(1) N(5) 171.2(2) . . . yes N(2) Co(1) N(6) 88.6(2) . . . yes N(3) Co(1) N(4) 83.6(2) . . . yes N(3) Co(1) N(5) 93.9(2) . . . yes N(3) Co(1) N(6) 173.4(2) . . . yes N(4) Co(1) N(5) 93.5(2) . . . yes N(4) Co(1) N(6) 90.6(2) . . . yes N(5) Co(1) N(6) 83.3(2) . . . yes H(22) O(4) H(23) 88.0 . . . no H(24) O(5) H(25) 101.9 . . . no H(26) O(6) H(27) 116.8 . . . no Co(1) N(1) C(1) 108.4(3) . . . yes Co(1) N(1) H(1) 109.7 . . . no Co(1) N(1) H(2) 109.7 . . . no C(1) N(1) H(1) 109.7 . . . no C(1) N(1) H(2) 109.7 . . . no H(1) N(1) H(2) 109.5 . . . no Co(1) N(2) C(2) 112.7(3) . . . yes Co(1) N(2) C(3) 119.7(3) . . . yes C(2) N(2) C(3) 118.9(4) . . . yes Co(1) N(3) C(4) 110.0(3) . . . yes Co(1) N(3) H(3) 109.3 . . . no Co(1) N(3) H(4) 109.3 . . . no C(4) N(3) H(3) 109.3 . . . no C(4) N(3) H(4) 109.3 . . . no H(3) N(3) H(4) 109.5 . . . no Co(1) N(4) C(5) 113.0(3) . . . yes Co(1) N(4) C(6) 121.6(3) . . . yes C(5) N(4) C(6) 119.6(4) . . . yes Co(1) N(5) C(7) 111.9(3) . . . yes Co(1) N(5) H(5) 108.9 . . . no Co(1) N(5) H(6) 108.9 . . . no C(7) N(5) H(5) 108.9 . . . no C(7) N(5) H(6) 108.9 . . . no H(5) N(5) H(6) 109.5 . . . no Co(1) N(6) C(8) 112.5(3) . . . yes Co(1) N(6) C(9) 122.2(3) . . . yes C(8) N(6) C(9) 120.5(4) . . . yes N(1) C(1) C(2) 108.1(4) . . . yes N(1) C(1) H(7) 109.8 . . . no N(1) C(1) H(8) 109.8 . . . no C(2) C(1) H(7) 109.8 . . . no C(2) C(1) H(8) 109.8 . . . no H(7) C(1) H(8) 109.5 . . . no N(2) C(2) C(1) 106.3(4) . . . yes N(2) C(2) H(9) 110.3 . . . no N(2) C(2) H(10) 110.2 . . . no C(1) C(2) H(9) 110.2 . . . no C(1) C(2) H(10) 110.2 . . . no H(9) C(2) H(10) 109.5 . . . no O(1) C(3) N(2) 126.1(5) . . . yes O(1) C(3) C(10) 118.2(5) . . . yes N(2) C(3) C(10) 115.6(4) . . . yes N(3) C(4) C(5) 108.8(4) . . . yes N(3) C(4) H(11) 109.6 . . . no N(3) C(4) H(12) 109.6 . . . no C(5) C(4) H(11) 109.6 . . . no C(5) C(4) H(12) 109.6 . . . no H(11) C(4) H(12) 109.5 . . . no N(4) C(5) C(4) 106.2(4) . . . yes N(4) C(5) H(13) 110.3 . . . no N(4) C(5) H(14) 110.3 . . . no C(4) C(5) H(13) 110.3 . . . no C(4) C(5) H(14) 110.3 . . . no H(13) C(5) H(14) 109.5 . . . no O(2) C(6) N(4) 127.0(5) . . . yes O(2) C(6) C(10) 118.2(4) . . . yes N(4) C(6) C(10) 114.8(4) . . . yes N(5) C(7) C(8) 109.4(4) . . . yes N(5) C(7) H(15) 109.5 . . . no N(5) C(7) H(16) 109.5 . . . no C(8) C(7) H(15) 109.5 . . . no C(8) C(7) H(16) 109.5 . . . no H(15) C(7) H(16) 109.5 . . . no N(6) C(8) C(7) 105.2(4) . . . yes N(6) C(8) H(17) 110.5 . . . no N(6) C(8) H(18) 110.5 . . . no C(7) C(8) H(17) 110.5 . . . no C(7) C(8) H(18) 110.5 . . . no H(17) C(8) H(18) 109.5 . . . no O(3) C(9) N(6) 127.9(5) . . . yes O(3) C(9) C(10) 118.4(4) . . . yes N(6) C(9) C(10) 113.7(4) . . . yes C(3) C(10) C(6) 109.4(4) . . . yes C(3) C(10) C(9) 105.6(4) . . . yes C(3) C(10) C(11) 111.6(4) . . . yes C(6) C(10) C(9) 107.5(4) . . . yes C(6) C(10) C(11) 111.0(4) . . . yes C(9) C(10) C(11) 111.6(4) . . . yes C(10) C(11) H(19) 109.5 . . . no C(10) C(11) H(20) 109.5 . . . no C(10) C(11) H(21) 109.5 . . . no H(19) C(11) H(20) 109.5 . . . no H(19) C(11) H(21) 109.5 . . . no H(20) C(11) H(21) 109.5 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(5) 2.731(5) . . no O(1) O(6) 2.799(5) . . no O(1) C(8) 3.456(7) . 1_455 no O(2) O(6) 2.886(5) . 6_664 no O(2) N(1) 2.957(5) . 1_565 no O(2) N(5) 3.414(6) . 1_565 no O(2) C(7) 3.509(7) . 1_565 no O(2) C(8) 3.591(6) . 1_565 no O(3) O(5) 2.730(5) . 1_655 no O(3) O(4) 2.864(5) . . no O(3) C(1) 3.493(7) . 1_665 no O(3) C(4) 3.547(7) . 5 no O(4) O(6) 2.893(5) . 1_665 no O(4) N(1) 3.103(6) . 5_665 no O(4) O(5) 3.346(5) . 1_655 no O(4) N(3) 3.368(6) . 5_665 no O(4) C(7) 3.369(8) . 5_565 no O(4) N(5) 3.475(7) . 5_565 no O(4) C(11) 3.520(7) . . no O(5) N(5) 2.998(6) . 5_565 no O(5) N(3) 3.004(5) . 5_565 no O(5) C(11) 3.438(6) . . no O(5) O(6) 3.516(5) . . no O(5) C(1) 3.516(7) . 1_565 no O(6) N(3) 2.991(5) . 5 no O(6) C(5) 3.229(7) . 5_455 no O(6) C(4) 3.426(7) . 5 no O(6) C(6) 3.468(6) . 5_455 no O(6) N(4) 3.538(6) . 5_455 no O(6) C(2) 3.542(6) . 5 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Co(1) N(1) C(1) C(2) . . . . 36.1(5) no Co(1) N(2) C(2) C(1) . . . . 36.3(5) no Co(1) N(2) C(3) O(1) . . . . -162.2(4) no Co(1) N(2) C(3) C(10) . . . . 14.5(6) no Co(1) N(3) C(4) C(5) . . . . 32.9(5) no Co(1) N(4) C(5) C(4) . . . . 39.5(5) no Co(1) N(4) C(6) O(2) . . . . -172.3(4) no Co(1) N(4) C(6) C(10) . . . . 7.8(6) no Co(1) N(5) C(7) C(8) . . . . 22.1(5) no Co(1) N(6) C(8) C(7) . . . . 44.3(5) no Co(1) N(6) C(9) O(3) . . . . -166.7(4) no Co(1) N(6) C(9) C(10) . . . . 13.5(6) no O(1) C(3) N(2) C(2) . . . . -16.8(7) no O(1) C(3) C(10) C(6) . . . . -135.3(4) no O(1) C(3) C(10) C(9) . . . . 109.3(5) no O(1) C(3) C(10) C(11) . . . . -12.2(6) no O(2) C(6) N(4) C(5) . . . . -21.0(8) no O(2) C(6) C(10) C(3) . . . . 119.5(5) no O(2) C(6) C(10) C(9) . . . . -126.4(5) no O(2) C(6) C(10) C(11) . . . . -4.1(6) no O(3) C(9) N(6) C(8) . . . . -12.9(8) no O(3) C(9) C(10) C(3) . . . . -128.9(5) no O(3) C(9) C(10) C(6) . . . . 114.4(5) no O(3) C(9) C(10) C(11) . . . . -7.5(7) no N(1) Co(1) N(2) C(2) . . . . -13.5(3) no N(1) Co(1) N(2) C(3) . . . . 133.9(4) no N(1) Co(1) N(3) C(4) . . . . 166.2(3) no N(1) Co(1) N(4) C(5) . . . . -52(1) no N(1) Co(1) N(4) C(6) . . . . 101(1) no N(1) Co(1) N(5) C(7) . . . . -94.6(4) no N(1) Co(1) N(6) C(8) . . . . 64.3(4) no N(1) Co(1) N(6) C(9) . . . . -140.1(4) no N(1) C(1) C(2) N(2) . . . . -46.4(5) no N(2) Co(1) N(1) C(1) . . . . -13.2(3) no N(2) Co(1) N(3) C(4) . . . . 80.3(4) no N(2) Co(1) N(4) C(5) . . . . -112.1(4) no N(2) Co(1) N(4) C(6) . . . . 40.9(4) no N(2) Co(1) N(5) C(7) . . . . -20(2) no N(2) Co(1) N(6) C(8) . . . . 150.0(4) no N(2) Co(1) N(6) C(9) . . . . -54.3(4) no N(2) C(3) C(10) C(6) . . . . 47.6(6) no N(2) C(3) C(10) C(9) . . . . -67.8(6) no N(2) C(3) C(10) C(11) . . . . 170.8(4) no N(3) Co(1) N(1) C(1) . . . . -107.8(3) no N(3) Co(1) N(2) C(2) . . . . 75.5(3) no N(3) Co(1) N(2) C(3) . . . . -137.1(4) no N(3) Co(1) N(4) C(5) . . . . -17.5(4) no N(3) Co(1) N(4) C(6) . . . . 135.5(4) no N(3) Co(1) N(5) C(7) . . . . 175.9(4) no N(3) Co(1) N(6) C(8) . . . . -91(2) no N(3) Co(1) N(6) C(9) . . . . 64(2) no N(3) C(4) C(5) N(4) . . . . -45.9(6) no N(4) Co(1) N(1) C(1) . . . . -74(1) no N(4) Co(1) N(2) C(2) . . . . 159.1(3) no N(4) Co(1) N(2) C(3) . . . . -53.5(4) no N(4) Co(1) N(3) C(4) . . . . -9.0(3) no N(4) Co(1) N(5) C(7) . . . . 92.1(4) no N(4) Co(1) N(6) C(8) . . . . -120.2(4) no N(4) Co(1) N(6) C(9) . . . . 35.5(4) no N(4) C(6) C(10) C(3) . . . . -60.6(6) no N(4) C(6) C(10) C(9) . . . . 53.6(5) no N(4) C(6) C(10) C(11) . . . . 175.9(5) no N(5) Co(1) N(1) C(1) . . . . 158.3(3) no N(5) Co(1) N(2) C(2) . . . . -88(1) no N(5) Co(1) N(2) C(3) . . . . 59(1) no N(5) Co(1) N(3) C(4) . . . . -102.1(4) no N(5) Co(1) N(4) C(5) . . . . 76.0(4) no N(5) Co(1) N(4) C(6) . . . . -131.0(4) no N(5) Co(1) N(6) C(8) . . . . -26.7(4) no N(5) Co(1) N(6) C(9) . . . . 129.0(4) no N(5) C(7) C(8) N(6) . . . . -41.2(6) no N(6) Co(1) N(1) C(1) . . . . 74.9(3) no N(6) Co(1) N(2) C(2) . . . . -110.3(3) no N(6) Co(1) N(2) C(3) . . . . 37.1(4) no N(6) Co(1) N(3) C(4) . . . . -38(2) no N(6) Co(1) N(4) C(5) . . . . 159.3(4) no N(6) Co(1) N(4) C(6) . . . . -47.7(4) no N(6) Co(1) N(5) C(7) . . . . 1.9(4) no N(6) C(9) C(10) C(3) . . . . 50.9(6) no N(6) C(9) C(10) C(6) . . . . -65.8(5) no N(6) C(9) C(10) C(11) . . . . 172.3(4) no C(1) C(2) N(2) C(3) . . . . -111.4(5) no C(2) N(2) C(3) C(10) . . . . 159.9(4) no C(4) C(5) N(4) C(6) . . . . -114.1(5) no C(5) N(4) C(6) C(10) . . . . 159.1(4) no C(7) C(8) N(6) C(9) . . . . -111.8(5) no C(8) N(6) C(9) C(10) . . . . 167.3(5) no #------------------------------------------------------------------------------