#Supplementary Material (ESI) for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2001 ---------- X-Sun-Charset: us-ascii X-Sun-Content-Lines: 2038 data_General #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name 'Dr. Tomohiko ISHII' _publ_contact_author_address ; Department of Chemistry Tokyo Metropolitan University 1-1 Minamiohsawa, Hachioji Tokyo 192-0397, JAPAN ; _publ_contact_author_email ' tishii@comp.metro-u.ac.jp ' _publ_contact_author_fax '+81-426-77-2525 (F) ' _publ_contact_author_phone ' +81-426-77-2549 (direct) ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Dalton Transactions' _journal_coden_Cambridge 182 _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Aizawa, Naoko' 'Ikemoto, Isao' 'Ishii, Tomohiko' 'Kanehama, Ryo ' 'Kikuchi, Kouichi' 'Kodama, Takeshi' 'Kuroda, Shin-Ichi' 'Marumoto, Kazuhiro' 'Matsuzaka, Hiroyuki' 'Miyasaka, Hitoshi' 'Sugiura, Ken-ichi' 'Tanaka, Hisaaki' 'Yamashita, Masahiro' _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _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 ; #------------------------------------------------------------------------------ data_010126_ _database_code_CSD 164971 _audit_creation_date 'Fri Apr 6 15:50:49 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C136 H92 Co N4 ' _chemical_formula_moiety '?' _chemical_formula_weight 1841.18 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4' _symmetry_Int_Tables_number 79 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -y,x,z y,-x,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z _cell_length_a 20.399(2) _cell_length_b 20.399(1) _cell_length_c 12.0635(8) _cell_angle_alpha 90.000(2) _cell_angle_beta 90.000(3) _cell_angle_gamma 90.000(3) _cell_volume 5020.1(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 21184 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.218 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.978 #------------------------------------------------------------------------------ # 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 10.00 _diffrn_reflns_number 20345 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_theta_max 27.45 _diffrn_measured_fraction_theta_max 1.8267 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 1.8267 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.3 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5504 _reflns_number_gt 4207 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.1358 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4207 _refine_ls_number_parameters 347 _refine_ls_goodness_of_fit_ref 1.944 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 1.5561 _refine_diff_density_max 0.54 _refine_diff_density_min -0.50 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.34(4) 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 1.0000 0.0000 0.057(1) 0.02661(5) Uani 1.00 d S . . N(1) N 1.03680(6) -0.09041(6) 0.057(1) 0.0271(3) Uani 1.00 d . . . C(1) C 1.00238(8) -0.14879(7) 0.060(1) 0.0313(4) Uani 1.00 d . . . C(2) C 0.93455(8) -0.15526(7) 0.058(1) 0.0331(4) Uani 1.00 d . . . C(3) C 0.89178(7) -0.10206(7) 0.058(1) 0.0310(3) Uani 1.00 d . . . C(4) C 0.82112(8) -0.10850(9) 0.060(1) 0.0447(5) Uani 1.00 d . . . C(5) C 0.79639(7) -0.04743(9) 0.060(1) 0.0441(4) Uani 1.00 d . . . C(6) C 0.90580(8) -0.22335(7) 0.059(1) 0.0410(4) Uani 1.00 d . . . C(7) C 0.8979(2) -0.2577(2) -0.035(1) 0.0563(10) Uani 1.00 d . . . C(8) C 0.8737(2) -0.3236(2) -0.034(1) 0.067(1) Uani 1.00 d . . . C(9) C 0.8543(1) -0.3482(1) 0.069(1) 0.0626(7) Uani 1.00 d . . . C(10) C 0.8606(2) -0.3140(2) 0.166(1) 0.0544(8) Uani 1.00 d . . . C(11) C 0.8876(2) -0.2520(2) 0.162(1) 0.0510(9) Uani 1.00 d . . . C(12) C 0.8668(3) -0.3634(2) -0.139(1) 0.110(1) Uani 1.00 d . . . C(13) C 0.8841(5) -0.3263(3) -0.244(1) 0.172(3) Uani 1.00 d . . . C(14) C 0.9147(3) -0.4208(2) -0.134(1) 0.173(3) Uani 1.00 d . . . C(15) C 0.7986(3) -0.3921(4) -0.152(1) 0.195(3) Uani 1.00 d . . . C(16) C 0.8378(3) -0.3428(3) 0.279(1) 0.112(1) Uani 1.00 d . . . C(17) C 0.8873(4) -0.3337(5) 0.359(1) 0.215(4) Uani 1.00 d . . . C(18) C 0.7805(5) -0.2970(4) 0.324(1) 0.270(5) Uani 1.00 d . . . C(19) C 0.8067(4) -0.4057(3) 0.268(1) 0.186(3) Uani 1.00 d . . . C(20) C 0.5815(2) -0.5346(3) -0.192(1) 0.059(1) Uani 1.00 d . . . C(21) C 0.6245(2) -0.4872(2) -0.147(1) 0.065(1) Uani 1.00 d . . . C(22) C 0.5992(2) -0.4220(2) -0.142(1) 0.063(1) Uani 1.00 d . . . C(23) C 0.6145(2) -0.3840(2) -0.049(1) 0.063(1) Uani 1.00 d . . . C(24) C 0.6609(2) -0.5034(3) -0.052(1) 0.069(1) Uani 1.00 d . . . C(25) C 0.6569(2) -0.5660(3) -0.002(1) 0.065(1) Uani 1.00 d . . . C(26) C 0.6557(2) -0.5701(3) 0.120(1) 0.075(1) Uani 1.00 d . . . C(27) C 0.6626(2) -0.5062(3) 0.163(1) 0.062(1) Uani 1.00 d . . . C(28) C 0.6154(2) -0.3889(3) 0.166(1) 0.066(1) Uani 1.00 d . . . C(29) C 0.5979(3) -0.4228(2) 0.263(1) 0.064(1) Uani 1.00 d . . . C(30) C 0.5362(2) -0.4161(2) 0.307(1) 0.053(1) Uani 1.00 d . . . C(31) C 0.4908(2) -0.3749(2) 0.258(1) 0.063(1) Uani 1.00 d . . . C(32) C 0.5108(6) -0.5338(3) -0.224(1) 0.040(2) Uani 0.50 d P . . C(33) C 0.4866(6) -0.4706(4) 0.348(1) 0.041(2) Uani 0.50 d P . . C(34) C 0.6603(4) -0.4379(6) 0.001(1) 0.057(2) Uani 0.50 d P . . C(35) C 0.6711(2) -0.4689(3) 0.057(2) 0.058(1) Uani 0.50 d P . . C(36) C 0.6568(4) -0.4373(6) 0.116(1) 0.058(1) Uani 0.50 d P . . C(37) C 0.6466(2) -0.4055(3) 0.059(2) 0.061(1) Uani 0.50 d P . . H(1) H 0.7965 -0.1490 0.0620 0.0512 Uiso 1.00 calc . . . H(2) H 0.7499 -0.0409 0.0590 0.0518 Uiso 1.00 calc . . . H(3) H 0.9090 -0.2373 -0.1042 0.0617 Uiso 1.00 calc . . . H(4) H 0.8357 -0.3913 0.0714 0.0751 Uiso 1.00 calc . . . H(5) H 0.8944 -0.2263 0.2296 0.0637 Uiso 1.00 calc . . . H(6) H 0.8464 -0.2871 -0.2528 0.1737 Uiso 1.00 calc . . . H(7) H 0.9211 -0.2996 -0.2400 0.1737 Uiso 1.00 calc . . . H(8) H 0.8786 -0.3479 -0.3093 0.1737 Uiso 1.00 calc . . . H(9) H 0.9581 -0.4064 -0.1277 0.2134 Uiso 1.00 calc . . . H(10) H 0.9092 -0.4500 -0.1937 0.2134 Uiso 1.00 calc . . . H(11) H 0.9046 -0.4464 -0.0655 0.2134 Uiso 1.00 calc . . . H(12) H 0.7990 -0.4251 -0.2080 0.1718 Uiso 1.00 calc . . . H(13) H 0.7939 -0.4218 -0.0799 0.1718 Uiso 1.00 calc . . . H(14) H 0.7663 -0.3646 -0.1517 0.1718 Uiso 1.00 calc . . . H(15) H 0.9265 -0.3645 0.3419 0.2024 Uiso 1.00 calc . . . H(16) H 0.9017 -0.2949 0.3762 0.2024 Uiso 1.00 calc . . . H(17) H 0.8730 -0.3575 0.4326 0.2024 Uiso 1.00 calc . . . H(18) H 0.7922 -0.2583 0.3312 0.2978 Uiso 1.00 calc . . . H(19) H 0.7638 -0.3208 0.3882 0.2978 Uiso 1.00 calc . . . H(20) H 0.7447 -0.3042 0.2669 0.2978 Uiso 1.00 calc . . . H(21) H 0.7881 -0.4200 0.3405 0.1810 Uiso 1.00 calc . . . H(22) H 0.7686 -0.4039 0.2192 0.1810 Uiso 1.00 calc . . . H(23) H 0.8342 -0.4397 0.2436 0.1810 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) 0.0241(1) 0.0241 0.0316(2) 0.0000 0.0000 0.0000 N(1) 0.0290(5) 0.0285(5) 0.0238(6) 0.0000(4) 0.002(2) 0.006(2) C(1) 0.0382(7) 0.0278(6) 0.0280(8) 0.0006(5) -0.008(2) -0.003(2) C(2) 0.0401(7) 0.0261(6) 0.0332(8) -0.0046(6) 0.014(2) 0.000(2) C(3) 0.0329(7) 0.0303(7) 0.0298(7) -0.0059(5) -0.004(2) -0.001(2) C(4) 0.0315(7) 0.0431(8) 0.060(1) -0.0082(6) 0.006(2) 0.012(2) C(5) 0.0244(7) 0.0465(8) 0.062(1) -0.0048(6) 0.003(2) -0.008(3) C(6) 0.0398(8) 0.0282(7) 0.0550(10) -0.0063(6) 0.011(2) -0.005(2) C(7) 0.059(2) 0.049(2) 0.061(2) -0.025(2) 0.015(2) -0.013(2) C(8) 0.064(2) 0.051(2) 0.087(2) -0.023(2) 0.014(2) -0.025(2) C(9) 0.067(1) 0.0348(9) 0.086(2) -0.0189(9) 0.007(2) -0.002(2) C(10) 0.053(2) 0.039(1) 0.070(2) -0.015(1) -0.015(1) 0.013(1) C(11) 0.058(2) 0.043(1) 0.052(2) -0.014(1) -0.007(1) 0.006(1) C(12) 0.146(3) 0.087(2) 0.096(3) -0.079(2) 0.058(3) -0.052(2) C(13) 0.33(1) 0.118(4) 0.068(3) -0.118(5) 0.033(5) -0.041(3) C(14) 0.221(6) 0.086(3) 0.213(7) -0.013(3) 0.094(5) -0.084(4) C(15) 0.148(5) 0.36(1) 0.080(4) -0.183(7) 0.027(3) -0.079(5) C(16) 0.145(3) 0.113(3) 0.078(3) -0.083(2) -0.025(2) 0.050(2) C(17) 0.179(6) 0.32(1) 0.144(6) -0.184(7) -0.112(5) 0.141(7) C(18) 0.30(1) 0.237(9) 0.27(1) 0.117(8) 0.226(10) 0.123(8) C(19) 0.290(9) 0.112(4) 0.156(7) -0.140(5) -0.043(6) 0.067(4) C(20) 0.060(2) 0.092(3) 0.025(2) 0.006(2) 0.017(2) -0.003(2) C(21) 0.057(3) 0.076(2) 0.061(3) 0.006(2) 0.033(2) 0.020(2) C(22) 0.068(3) 0.071(2) 0.050(2) -0.004(2) 0.035(2) 0.014(2) C(23) 0.070(3) 0.063(2) 0.057(2) -0.045(2) -0.013(2) 0.025(2) C(24) 0.030(2) 0.103(3) 0.074(3) -0.010(2) 0.021(2) -0.017(2) C(25) 0.031(2) 0.118(3) 0.045(1) 0.029(2) 0.004(2) -0.007(2) C(26) 0.060(3) 0.119(3) 0.047(1) 0.055(3) -0.008(2) -0.007(3) C(27) 0.034(2) 0.110(3) 0.040(2) -0.002(2) -0.009(2) 0.019(2) C(28) 0.054(2) 0.087(3) 0.057(2) -0.026(2) -0.013(2) -0.019(2) C(29) 0.080(2) 0.057(2) 0.055(2) -0.015(2) -0.033(2) -0.018(2) C(30) 0.087(2) 0.050(2) 0.022(2) -0.031(2) -0.004(2) -0.008(2) C(31) 0.080(3) 0.065(3) 0.044(2) -0.006(2) 0.005(2) -0.039(2) C(32) 0.064(3) 0.035(3) 0.022(3) -0.001(3) 0.000(3) -0.011(2) C(33) 0.039(4) 0.076(5) 0.008(2) -0.004(3) 0.006(3) 0.005(3) C(34) 0.035(4) 0.087(3) 0.047(2) -0.027(3) 0.002(4) 0.016(3) C(35) 0.030(2) 0.093(3) 0.052(2) -0.012(2) 0.025(3) 0.022(2) C(36) 0.030(3) 0.098(3) 0.047(2) -0.025(3) -0.001(3) 0.006(3) C(37) 0.053(2) 0.080(2) 0.050(2) -0.035(2) -0.007(4) 0.011(4) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _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(1) 1.991(2) . . yes Co(1) N(1) 1.991(2) . 3_645 yes Co(1) N(1) 1.991(2) . 4_665 yes Co(1) N(1) 1.991(2) . 2_755 yes N(1) C(1) 1.383(3) . . yes N(1) C(3) 1.380(3) . 3_645 yes C(1) C(2) 1.390(3) . . yes C(1) C(5) 1.447(3) . 3_645 yes C(2) C(3) 1.393(3) . . yes C(2) C(6) 1.508(3) . . yes C(3) C(4) 1.448(3) . . yes C(4) C(5) 1.344(4) . . yes C(6) C(7) 1.347(8) . . yes C(6) C(11) 1.413(8) . . yes C(7) C(8) 1.433(8) . . yes C(8) C(9) 1.402(8) . . yes C(8) C(12) 1.515(7) . . yes C(9) C(10) 1.360(7) . . yes C(10) C(11) 1.382(7) . . yes C(10) C(16) 1.554(8) . . yes C(12) C(13) 1.51(1) . . yes C(12) C(14) 1.53(1) . . yes C(12) C(15) 1.517(9) . . yes C(16) C(17) 1.410(10) . . yes C(16) C(18) 1.59(1) . . yes C(16) C(19) 1.437(9) . . yes C(20) C(21) 1.415(9) . . yes C(20) C(22) 1.448(10) . 4_655 yes C(20) C(32) 1.49(2) . . yes C(20) C(32) 1.40(2) . 3_545 yes C(21) C(22) 1.428(8) . . yes C(21) C(24) 1.40(1) . . yes C(22) C(23) 1.402(9) . . yes C(23) C(25) 1.414(10) . 3_545 yes C(23) C(34) 1.56(2) . . yes C(23) C(37) 1.52(2) . . yes C(24) C(25) 1.416(9) . . yes C(24) C(34) 1.48(2) . . yes C(24) C(35) 1.50(2) . . yes C(25) C(26) 1.470(5) . . yes C(26) C(27) 1.41(1) . . yes C(26) C(28) 1.41(1) . 4_655 yes C(27) C(31) 1.412(10) . 4_655 yes C(27) C(35) 1.50(1) . . yes C(27) C(36) 1.52(2) . . yes C(28) C(29) 1.400(9) . . yes C(28) C(36) 1.43(2) . . yes C(28) C(37) 1.48(2) . . yes C(29) C(30) 1.376(9) . . yes C(29) C(31) 1.495(8) . 4_655 yes C(30) C(31) 1.386(9) . . yes C(30) C(33) 1.58(2) . . yes C(30) C(33) 1.52(2) . 4_655 yes C(32) C(32) 1.02(1) . 3_545 yes C(32) C(32) 1.45(2) . 2_645 yes C(32) C(32) 1.02(1) . 4_655 yes C(33) C(33) 0.93(1) . 3_545 yes C(33) C(33) 1.32(2) . 2_645 yes C(33) C(33) 0.93(1) . 4_655 yes C(34) C(35) 0.95(2) . . yes C(34) C(36) 1.391(9) . . yes C(34) C(37) 1.00(2) . . yes C(35) C(36) 1.00(2) . . yes C(35) C(37) 1.39(1) . . yes C(36) C(37) 0.97(2) . . 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(1) Co(1) N(1) 90.000(3) . . 3_645 yes N(1) Co(1) N(1) 90.000(3) . . 4_665 yes N(1) Co(1) N(1) 179.7(3) . . 2_755 yes N(1) Co(1) N(1) 179.7(3) 3_645 . 4_665 yes N(1) Co(1) N(1) 90.000(3) 3_645 . 2_755 yes N(1) Co(1) N(1) 90.000(3) 4_665 . 2_755 yes Co(1) N(1) C(1) 127.3(1) . . . yes Co(1) N(1) C(3) 127.4(1) . . 3_645 yes C(1) N(1) C(3) 105.2(2) . . 3_645 yes N(1) C(1) C(2) 125.9(2) . . . yes N(1) C(1) C(5) 110.1(2) . . 3_645 yes C(2) C(1) C(5) 124.0(2) . . 3_645 yes C(1) C(2) C(3) 123.3(2) . . . yes C(1) C(2) C(6) 118.3(2) . . . yes C(3) C(2) C(6) 118.3(2) . . . yes N(1) C(3) C(2) 125.9(2) 4_665 . . yes N(1) C(3) C(4) 110.5(2) 4_665 . . yes C(2) C(3) C(4) 123.6(2) . . . yes C(3) C(4) C(5) 106.8(2) . . . yes C(1) C(5) C(4) 107.4(2) 4_665 . . yes C(2) C(6) C(7) 121.2(5) . . . yes C(2) C(6) C(11) 119.4(5) . . . yes C(7) C(6) C(11) 119.4(2) . . . yes C(6) C(7) C(8) 121.6(5) . . . yes C(7) C(8) C(9) 116.0(5) . . . yes C(7) C(8) C(12) 121.9(6) . . . yes C(9) C(8) C(12) 122.0(5) . . . yes C(8) C(9) C(10) 123.4(3) . . . yes C(9) C(10) C(11) 118.5(5) . . . yes C(9) C(10) C(16) 121.8(5) . . . yes C(11) C(10) C(16) 119.7(6) . . . yes C(6) C(11) C(10) 120.9(5) . . . yes C(8) C(12) C(13) 114.3(5) . . . yes C(8) C(12) C(14) 108.3(7) . . . yes C(8) C(12) C(15) 112.1(6) . . . yes C(13) C(12) C(14) 105.8(7) . . . yes C(13) C(12) C(15) 108.7(9) . . . yes C(14) C(12) C(15) 107.3(7) . . . yes C(10) C(16) C(17) 109.7(6) . . . yes C(10) C(16) C(18) 107.3(6) . . . yes C(10) C(16) C(19) 112.8(8) . . . yes C(17) C(16) C(18) 102(1) . . . yes C(17) C(16) C(19) 119.8(8) . . . yes C(18) C(16) C(19) 103.3(9) . . . yes C(21) C(20) C(22) 119.6(6) . . 4_655 yes C(21) C(20) C(32) 133.8(6) . . . yes C(21) C(20) C(32) 94.9(7) . . 3_545 yes C(22) C(20) C(32) 94.1(6) 4_655 . . yes C(22) C(20) C(32) 133.2(6) 4_655 . 3_545 yes C(32) C(20) C(32) 41.3(6) . . 3_545 yes C(20) C(21) C(22) 115.3(6) . . . yes C(20) C(21) C(24) 118.7(6) . . . yes C(22) C(21) C(24) 112.3(7) . . . yes C(20) C(22) C(21) 111.0(6) 3_545 . . yes C(20) C(22) C(23) 120.4(6) 3_545 . . yes C(21) C(22) C(23) 117.7(7) . . . yes C(22) C(23) C(25) 119.6(6) . . 3_545 yes C(22) C(23) C(34) 93.0(8) . . . yes C(22) C(23) C(37) 128.5(7) . . . yes C(25) C(23) C(34) 132.7(8) 3_545 . . yes C(25) C(23) C(37) 97.3(7) 3_545 . . yes C(34) C(23) C(37) 37.9(7) . . . yes C(21) C(24) C(25) 122.1(6) . . . yes C(21) C(24) C(34) 97.7(8) . . . yes C(21) C(24) C(35) 132.4(7) . . . yes C(25) C(24) C(34) 129.0(8) . . . yes C(25) C(24) C(35) 93.2(6) . . . yes C(34) C(24) C(35) 37.1(6) . . . yes C(23) C(25) C(24) 119.5(6) 4_655 . . yes C(23) C(25) C(26) 110.6(8) 4_655 . . yes C(24) C(25) C(26) 118.7(8) . . . yes C(25) C(26) C(27) 108.4(8) . . . yes C(25) C(26) C(28) 116.3(8) . . 4_655 yes C(27) C(26) C(28) 121.5(6) . . 4_655 yes C(26) C(27) C(31) 116.8(7) . . 4_655 yes C(26) C(27) C(35) 99.4(7) . . . yes C(26) C(27) C(36) 134.9(8) . . . yes C(31) C(27) C(35) 129.9(7) 4_655 . . yes C(31) C(27) C(36) 93.2(8) 4_655 . . yes C(35) C(27) C(36) 38.8(6) . . . yes C(26) C(28) C(29) 118.7(6) 3_545 . . yes C(26) C(28) C(36) 131.4(9) 3_545 . . yes C(26) C(28) C(37) 94.7(6) 3_545 . . yes C(29) C(28) C(36) 99.3(9) . . . yes C(29) C(28) C(37) 136.4(7) . . . yes C(36) C(28) C(37) 38.8(7) . . . yes C(28) C(29) C(30) 120.7(6) . . . yes C(28) C(29) C(31) 109.4(7) . . 4_655 yes C(30) C(29) C(31) 116.5(6) . . 4_655 yes C(29) C(30) C(31) 120.1(6) . . . yes C(29) C(30) C(33) 129.6(6) . . . yes C(29) C(30) C(33) 96.6(7) . . 4_655 yes C(31) C(30) C(33) 97.5(6) . . . yes C(31) C(30) C(33) 130.4(7) . . 4_655 yes C(33) C(30) C(33) 34.9(6) . . 4_655 yes C(27) C(31) C(29) 116.0(7) 3_545 . 3_545 yes C(27) C(31) C(30) 122.0(6) 3_545 . . yes C(29) C(31) C(30) 112.2(6) 3_545 . . yes C(20) C(32) C(20) 123.9(7) . . 4_655 yes C(20) C(32) C(32) 64(1) . . 3_545 yes C(20) C(32) C(32) 107(1) . . 2_645 yes C(20) C(32) C(32) 149(1) . . 4_655 yes C(20) C(32) C(32) 157(1) 4_655 . 3_545 yes C(20) C(32) C(32) 117(1) 4_655 . 2_645 yes C(20) C(32) C(32) 74(1) 4_655 . 4_655 yes C(32) C(32) C(32) 45.000(3) 3_545 . 2_645 yes C(32) C(32) C(32) 90.000(4) 3_545 . 4_655 yes C(32) C(32) C(32) 45.0000(5) 2_645 . 4_655 yes C(30) C(33) C(30) 116.3(6) . . 3_545 yes C(30) C(33) C(33) 152(1) . . 3_545 yes C(30) C(33) C(33) 111(1) . . 2_645 yes C(30) C(33) C(33) 69(1) . . 4_655 yes C(30) C(33) C(33) 75(1) 3_545 . 3_545 yes C(30) C(33) C(33) 118(1) 3_545 . 2_645 yes C(30) C(33) C(33) 156(1) 3_545 . 4_655 yes C(33) C(33) C(33) 45.000(3) 3_545 . 2_645 yes C(33) C(33) C(33) 90.000(3) 3_545 . 4_655 yes C(33) C(33) C(33) 45.0000(2) 2_645 . 4_655 yes C(23) C(34) C(24) 118(1) . . . yes C(23) C(34) C(35) 151(1) . . . yes C(23) C(34) C(36) 110(1) . . . yes C(23) C(34) C(37) 68(1) . . . yes C(24) C(34) C(35) 72(1) . . . yes C(24) C(34) C(36) 115(1) . . . yes C(24) C(34) C(37) 153(1) . . . yes C(35) C(34) C(36) 46(1) . . . yes C(35) C(34) C(37) 90(1) . . . yes C(36) C(34) C(37) 44(1) . . . yes C(24) C(35) C(27) 119.5(6) . . . yes C(24) C(35) C(34) 70(1) . . . yes C(24) C(35) C(36) 151(1) . . . yes C(24) C(35) C(37) 113(1) . . . yes C(27) C(35) C(34) 156(1) . . . yes C(27) C(35) C(36) 71(1) . . . yes C(27) C(35) C(37) 114(1) . . . yes C(34) C(35) C(36) 90.7(9) . . . yes C(34) C(35) C(37) 46(1) . . . yes C(36) C(35) C(37) 44(1) . . . yes C(27) C(36) C(28) 121(1) . . . yes C(27) C(36) C(34) 111(1) . . . yes C(27) C(36) C(35) 69(1) . . . yes C(27) C(36) C(37) 154(1) . . . yes C(28) C(36) C(34) 117(1) . . . yes C(28) C(36) C(35) 155(1) . . . yes C(28) C(36) C(37) 73(1) . . . yes C(34) C(36) C(35) 43.1(10) . . . yes C(34) C(36) C(37) 46(1) . . . yes C(35) C(36) C(37) 89(1) . . . yes C(23) C(37) C(28) 119.8(6) . . . yes C(23) C(37) C(34) 73(1) . . . yes C(23) C(37) C(35) 114(1) . . . yes C(23) C(37) C(36) 153(1) . . . yes C(28) C(37) C(34) 151(1) . . . yes C(28) C(37) C(35) 112(1) . . . yes C(28) C(37) C(36) 67(1) . . . yes C(34) C(37) C(35) 43.2(9) . . . yes C(34) C(37) C(36) 89.6(9) . . . yes C(35) C(37) C(36) 46(1) . . . yes #------------------------------------------------------------------------------ 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 Co(1) N(1) C(1) C(2) 3.5(9) . . . . yes Co(1) N(1) C(1) C(5) -178.9(5) . . . 3_645 yes Co(1) N(1) C(3) C(2) -0.4(9) . . 3_645 3_645 yes Co(1) N(1) C(3) C(4) 178.2(4) . . 3_645 3_645 yes Co(1) N(1) C(1) C(2) 3.5(9) . 3_645 3_645 3_645 yes Co(1) N(1) C(3) C(2) -0.4(9) . 3_645 2_755 2_755 yes Co(1) N(1) C(3) C(4) 178.2(4) . 3_645 2_755 2_755 yes Co(1) N(1) C(1) C(2) 3.5(9) . 4_665 4_665 4_665 yes Co(1) N(1) C(1) C(5) -178.9(5) . 4_665 4_665 . yes Co(1) N(1) C(3) C(2) -0.4(9) . 4_665 . . yes Co(1) N(1) C(3) C(4) 178.2(4) . 4_665 . . yes Co(1) N(1) C(1) C(5) -178.9(5) . 2_755 2_755 4_665 yes Co(1) N(1) C(3) C(2) -0.4(9) . 2_755 4_665 4_665 yes Co(1) N(1) C(3) C(4) 178.2(4) . 2_755 4_665 4_665 yes N(1) Co(1) N(1) C(1) -2.3(6) . . 3_645 3_645 yes N(1) Co(1) N(1) C(3) -179.4(4) . . 3_645 2_755 yes N(1) Co(1) N(1) C(1) 178.0(4) . . 4_665 4_665 yes N(1) Co(1) N(1) C(3) 0.9(6) . . 4_665 . yes N(1) Co(1) N(1) C(1) -92.1(5) . . 2_755 2_755 yes N(1) Co(1) N(1) C(3) 90.7(5) . . 2_755 4_665 yes N(1) C(1) C(2) C(3) -2.5(10) . . . . yes N(1) C(1) C(2) C(6) 178.5(6) . . . . yes N(1) C(3) C(2) C(1) 0(1) . 3_645 3_645 3_645 yes N(1) C(3) C(2) C(6) 180.0(6) . 3_645 3_645 3_645 yes C(1) N(1) C(3) C(2) -178.1(6) . . 3_645 3_645 yes C(1) N(1) C(3) C(4) 0.5(7) . . 3_645 3_645 yes C(1) C(2) C(3) C(4) -177.5(6) . . . . yes C(1) C(2) C(6) C(7) -84.9(7) . . . . yes C(1) C(2) C(6) C(11) 94.2(6) . . . . yes C(2) C(1) N(1) C(3) -178.9(6) . . . 3_645 yes C(2) C(3) C(4) C(5) 179.0(6) . . . . yes C(2) C(6) C(7) C(8) 176.8(5) . . . . yes C(2) C(6) C(11) C(10) 179.4(5) . . . . yes C(3) N(1) C(1) C(5) -1.2(7) . 4_665 4_665 . yes C(3) C(2) C(1) C(5) -179.9(6) . . . 3_645 yes C(3) C(2) C(6) C(7) 96.0(6) . . . . yes C(3) C(2) C(6) C(11) -84.8(6) . . . . yes C(4) C(3) C(2) C(6) 1.6(9) . . . . yes C(5) C(1) C(2) C(6) 1.1(9) . 4_665 4_665 4_665 yes C(6) C(7) C(8) C(9) 4.6(9) . . . . yes C(6) C(7) C(8) C(12) -177.8(6) . . . . yes C(6) C(11) C(10) C(9) 2.7(9) . . . . yes C(6) C(11) C(10) C(16) -176.9(5) . . . . yes C(7) C(6) C(11) C(10) -1.4(6) . . . . yes C(7) C(8) C(9) C(10) -3.2(7) . . . . yes C(7) C(8) C(12) C(13) -3(1) . . . . yes C(7) C(8) C(12) C(14) 114.5(7) . . . . yes C(7) C(8) C(12) C(15) -127.4(8) . . . . yes C(8) C(7) C(6) C(11) -2.4(7) . . . . yes C(8) C(9) C(10) C(11) -0.3(8) . . . . yes C(8) C(9) C(10) C(16) 179.3(6) . . . . yes C(9) C(8) C(12) C(13) 174.3(8) . . . . yes C(9) C(8) C(12) C(14) -68.0(7) . . . . yes C(9) C(8) C(12) C(15) 50(1) . . . . yes C(9) C(10) C(16) C(17) 132.7(9) . . . . yes C(9) C(10) C(16) C(18) -116.8(9) . . . . yes C(9) C(10) C(16) C(19) -3(1) . . . . yes C(10) C(9) C(8) C(12) 179.1(6) . . . . yes C(11) C(10) C(16) C(17) -47(1) . . . . yes C(11) C(10) C(16) C(18) 62(1) . . . . yes C(11) C(10) C(16) C(19) 175.9(8) . . . . yes C(20) C(21) C(22) C(23) 141.5(7) . . . . yes C(20) C(21) C(24) C(25) 1.4(10) . . . . yes C(20) C(21) C(24) C(34) -145.2(7) . . . . yes C(20) C(21) C(24) C(35) -130.1(7) . . . . yes C(20) C(22) C(21) C(24) -143.4(6) . 4_655 4_655 4_655 yes C(20) C(22) C(23) C(25) 1.4(9) . 4_655 4_655 . yes C(20) C(22) C(23) C(34) 145.6(7) . 4_655 4_655 4_655 yes C(20) C(22) C(23) C(37) 131.1(8) . 4_655 4_655 4_655 yes C(20) C(32) C(20) C(21) -9.6(9) . . 4_655 4_655 yes C(20) C(32) C(20) C(22) 129.9(7) . . 4_655 2_645 yes C(20) C(32) C(20) C(32) 153.0(7) . . 4_655 4_655 yes C(20) C(32) C(32) C(20) -131(1) . . 3_545 3_545 yes C(20) C(32) C(32) C(32) -163.1(4) . . 3_545 2_645 yes C(20) C(32) C(32) C(32) -163.1(4) . . 3_545 4_655 yes C(20) C(32) C(32) C(20) -2.4(8) . . 2_645 3_545 yes C(20) C(32) C(32) C(20) -147(1) . . 2_645 2_645 yes C(20) C(32) C(32) C(32) 16.0(5) . . 2_645 3_545 yes C(20) C(32) C(32) C(32) -164.0(5) . . 2_645 4_655 yes C(20) C(32) C(32) C(20) -14(4) . . 4_655 2_645 yes C(20) C(32) C(32) C(20) -131(1) . . 4_655 4_655 yes C(20) C(32) C(32) C(32) 31(1) . . 4_655 3_545 yes C(20) C(32) C(32) C(32) 31(1) . . 4_655 2_645 yes C(20) C(32) C(20) C(21) -130.9(7) . 3_545 3_545 3_545 yes C(20) C(32) C(20) C(22) 8.0(9) . 3_545 3_545 . yes C(20) C(32) C(20) C(32) -155.3(7) . 3_545 3_545 2_645 yes C(20) C(32) C(32) C(20) 117(3) . 3_545 . 4_655 yes C(20) C(32) C(32) C(32) 163.1(4) . 3_545 . 2_645 yes C(20) C(32) C(32) C(32) 163.1(4) . 3_545 . 4_655 yes C(20) C(32) C(32) C(20) 117(3) . 3_545 2_645 3_545 yes C(20) C(32) C(32) C(20) -14(4) . 3_545 2_645 2_645 yes C(20) C(32) C(32) C(32) -46(3) . 3_545 2_645 . yes C(20) C(32) C(32) C(32) -46(3) . 3_545 2_645 4_655 yes C(20) C(32) C(32) C(20) 143(1) . 3_545 4_655 2_645 yes C(20) C(32) C(32) C(20) -2.4(8) . 3_545 4_655 4_655 yes C(20) C(32) C(32) C(32) -18.4(6) . 3_545 4_655 . yes C(20) C(32) C(32) C(32) 161.6(6) . 3_545 4_655 2_645 yes C(21) C(20) C(22) C(23) 1.2(9) . . 4_655 4_655 yes C(21) C(20) C(32) C(32) 24.4(9) . . . 3_545 yes C(21) C(20) C(32) C(32) 11(1) . . . 2_645 yes C(21) C(20) C(32) C(32) -10(2) . . . 4_655 yes C(21) C(20) C(32) C(32) -162.6(6) . . 3_545 . yes C(21) C(20) C(32) C(32) -114(3) . . 3_545 2_645 yes C(21) C(20) C(32) C(32) -149.2(7) . . 3_545 4_655 yes C(21) C(22) C(20) C(32) -2.3(7) . . 3_545 3_545 yes C(21) C(22) C(20) C(32) 12(1) . . 3_545 2_645 yes C(21) C(22) C(23) C(25) -139.8(6) . . . 3_545 yes C(21) C(22) C(23) C(34) 4.4(7) . . . . yes C(21) C(22) C(23) C(37) -10(1) . . . . yes C(21) C(24) C(25) C(23) 1.1(9) . . . 4_655 yes C(21) C(24) C(25) C(26) -139.3(7) . . . . yes C(21) C(24) C(34) C(23) 10(1) . . . . yes C(21) C(24) C(34) C(35) 161.5(8) . . . . yes C(21) C(24) C(34) C(36) 144(1) . . . . yes C(21) C(24) C(34) C(37) 109(3) . . . . yes C(21) C(24) C(35) C(27) 131.2(8) . . . . yes C(21) C(24) C(35) C(34) -25(1) . . . . yes C(21) C(24) C(35) C(36) 24(2) . . . . yes C(21) C(24) C(35) C(37) -9.3(10) . . . . yes C(22) C(20) C(21) C(24) -2.5(9) . 3_545 3_545 3_545 yes C(22) C(20) C(32) C(32) 128(1) . 3_545 3_545 . yes C(22) C(20) C(32) C(32) 163.3(6) . 3_545 3_545 2_645 yes C(22) C(20) C(32) C(32) 150.9(6) . 3_545 3_545 4_655 yes C(22) C(20) C(32) C(32) -9(1) . 3_545 2_645 . yes C(22) C(20) C(32) C(32) -23.1(9) . 3_545 2_645 3_545 yes C(22) C(20) C(32) C(32) 25(3) . 3_545 2_645 4_655 yes C(22) C(21) C(20) C(32) -9(1) . . . . yes C(22) C(21) C(20) C(32) 6.9(7) . . . 3_545 yes C(22) C(21) C(24) C(25) 140.2(6) . . . . yes C(22) C(21) C(24) C(34) -6.4(8) . . . . yes C(22) C(21) C(24) C(35) 8.7(10) . . . . yes C(22) C(23) C(25) C(24) -2.5(9) . . 3_545 3_545 yes C(22) C(23) C(25) C(26) 140.8(7) . . 3_545 3_545 yes C(22) C(23) C(34) C(24) -9.2(10) . . . . yes C(22) C(23) C(34) C(35) -115(3) . . . . yes C(22) C(23) C(34) C(36) -146(1) . . . . yes C(22) C(23) C(34) C(37) -161.3(8) . . . . yes C(22) C(23) C(37) C(28) -128.5(8) . . . . yes C(22) C(23) C(37) C(34) 24(1) . . . . yes C(22) C(23) C(37) C(35) 9(1) . . . . yes C(22) C(23) C(37) C(36) -28(3) . . . . yes C(23) C(22) C(20) C(32) -145.8(6) . . 3_545 3_545 yes C(23) C(22) C(20) C(32) -130.7(9) . . 3_545 2_645 yes C(23) C(22) C(21) C(24) 1.2(8) . . . . yes C(23) C(25) C(24) C(34) 136.5(8) . 3_545 3_545 3_545 yes C(23) C(25) C(24) C(35) 147.5(5) . 3_545 3_545 3_545 yes C(23) C(25) C(26) C(27) -146.9(5) . 3_545 3_545 3_545 yes C(23) C(25) C(26) C(28) -5(1) . 3_545 3_545 . yes C(23) C(34) C(24) C(25) -133.0(9) . . . . yes C(23) C(34) C(24) C(35) -151(1) . . . . yes C(23) C(34) C(35) C(24) 117(3) . . . . yes C(23) C(34) C(35) C(27) -1(6) . . . . yes C(23) C(34) C(35) C(36) -40(3) . . . . yes C(23) C(34) C(35) C(37) -41(2) . . . . yes C(23) C(34) C(36) C(27) 144.9(8) . . . . yes C(23) C(34) C(36) C(28) -1(1) . . . . yes C(23) C(34) C(36) C(35) 160(1) . . . . yes C(23) C(34) C(36) C(37) -20.7(9) . . . . yes C(23) C(34) C(37) C(28) 122(2) . . . . yes C(23) C(34) C(37) C(35) 160.1(10) . . . . yes C(23) C(34) C(37) C(36) 159.2(9) . . . . yes C(23) C(37) C(28) C(26) -11.7(6) . . . 3_545 yes C(23) C(37) C(28) C(29) 129.9(8) . . . . yes C(23) C(37) C(28) C(36) 151(1) . . . . yes C(23) C(37) C(34) C(24) -110(3) . . . . yes C(23) C(37) C(34) C(35) -160.1(10) . . . . yes C(23) C(37) C(34) C(36) -159.2(9) . . . . yes C(23) C(37) C(35) C(24) 0.0(8) . . . . yes C(23) C(37) C(35) C(27) -142.4(9) . . . . yes C(23) C(37) C(35) C(34) 21(1) . . . . yes C(23) C(37) C(35) C(36) -157(1) . . . . yes C(23) C(37) C(36) C(27) 16(5) . . . . yes C(23) C(37) C(36) C(28) -112(3) . . . . yes C(23) C(37) C(36) C(34) 49(3) . . . . yes C(23) C(37) C(36) C(35) 50(3) . . . . yes C(24) C(21) C(20) C(32) 128.6(8) . . . . yes C(24) C(21) C(20) C(32) 144.5(6) . . . 3_545 yes C(24) C(25) C(23) C(34) -129.9(9) . . 4_655 4_655 yes C(24) C(25) C(23) C(37) -145.1(5) . . 4_655 4_655 yes C(24) C(25) C(26) C(27) -3(1) . . . . yes C(24) C(25) C(26) C(28) 137.9(6) . . . 4_655 yes C(24) C(34) C(23) C(25) 127.0(10) . . . 3_545 yes C(24) C(34) C(23) C(37) 152(1) . . . . yes C(24) C(34) C(35) C(27) -118(3) . . . . yes C(24) C(34) C(35) C(36) -158.8(10) . . . . yes C(24) C(34) C(35) C(37) -159.6(10) . . . . yes C(24) C(34) C(36) C(27) 6(1) . . . . yes C(24) C(34) C(36) C(28) -139(1) . . . . yes C(24) C(34) C(36) C(35) 22(1) . . . . yes C(24) C(34) C(36) C(37) -158(1) . . . . yes C(24) C(34) C(37) C(28) 11(5) . . . . yes C(24) C(34) C(37) C(35) 49(3) . . . . yes C(24) C(34) C(37) C(36) 48(3) . . . . yes C(24) C(35) C(27) C(26) 8.2(6) . . . . yes C(24) C(35) C(27) C(31) -129.0(8) . . . 4_655 yes C(24) C(35) C(27) C(36) -151(1) . . . . yes C(24) C(35) C(34) C(36) 158.8(10) . . . . yes C(24) C(35) C(34) C(37) 159.6(10) . . . . yes C(24) C(35) C(36) C(27) 118(2) . . . . yes C(24) C(35) C(36) C(28) -4(5) . . . . yes C(24) C(35) C(36) C(34) -45(2) . . . . yes C(24) C(35) C(36) C(37) -46(2) . . . . yes C(24) C(35) C(37) C(28) 140.9(7) . . . . yes C(24) C(35) C(37) C(34) -20(1) . . . . yes C(24) C(35) C(37) C(36) 157(1) . . . . yes C(25) C(23) C(34) C(35) 20(3) . 4_655 4_655 4_655 yes C(25) C(23) C(34) C(36) -9(1) . 4_655 4_655 4_655 yes C(25) C(23) C(34) C(37) -25(1) . 4_655 4_655 4_655 yes C(25) C(23) C(37) C(28) 9.0(6) . 4_655 4_655 4_655 yes C(25) C(23) C(37) C(34) 161.7(9) . 4_655 4_655 4_655 yes C(25) C(23) C(37) C(35) 146.8(6) . 4_655 4_655 4_655 yes C(25) C(23) C(37) C(36) 109(3) . 4_655 4_655 4_655 yes C(25) C(24) C(34) C(35) 18(1) . . . . yes C(25) C(24) C(34) C(36) 1(1) . . . . yes C(25) C(24) C(34) C(37) -33(3) . . . . yes C(25) C(24) C(35) C(27) -9.4(5) . . . . yes C(25) C(24) C(35) C(34) -165.8(9) . . . . yes C(25) C(24) C(35) C(36) -115(2) . . . . yes C(25) C(24) C(35) C(37) -149.8(6) . . . . yes C(25) C(26) C(27) C(31) 141.5(6) . . . 4_655 yes C(25) C(26) C(27) C(35) -2.8(7) . . . . yes C(25) C(26) C(27) C(36) 15(1) . . . . yes C(25) C(26) C(28) C(29) -140.9(7) . . 4_655 4_655 yes C(25) C(26) C(28) C(36) -4(1) . . 4_655 4_655 yes C(25) C(26) C(28) C(37) 9.8(8) . . 4_655 4_655 yes C(26) C(25) C(23) C(34) 13(1) . . 4_655 4_655 yes C(26) C(25) C(23) C(37) -1.8(7) . . 4_655 4_655 yes C(26) C(25) C(24) C(34) -3(1) . . . . yes C(26) C(25) C(24) C(35) 7.1(8) . . . . yes C(26) C(27) C(31) C(29) -142.4(6) . . 4_655 . yes C(26) C(27) C(31) C(30) 0.8(9) . . 4_655 4_655 yes C(26) C(27) C(35) C(34) 117(3) . . . . yes C(26) C(27) C(35) C(36) 159.6(10) . . . . yes C(26) C(27) C(35) C(37) 148.3(8) . . . . yes C(26) C(27) C(36) C(28) 127(1) . . . . yes C(26) C(27) C(36) C(34) -17(1) . . . . yes C(26) C(27) C(36) C(35) -29(1) . . . . yes C(26) C(27) C(36) C(37) 6(3) . . . . yes C(26) C(28) C(29) C(30) 4.2(9) . 4_655 4_655 4_655 yes C(26) C(28) C(29) C(31) 143.7(6) . 4_655 4_655 2_645 yes C(26) C(28) C(36) C(27) -134.6(10) . 4_655 4_655 4_655 yes C(26) C(28) C(36) C(34) 8(1) . 4_655 4_655 4_655 yes C(26) C(28) C(36) C(35) -22(3) . 4_655 4_655 4_655 yes C(26) C(28) C(36) C(37) 22(1) . 4_655 4_655 4_655 yes C(26) C(28) C(37) C(34) -123(2) . 4_655 4_655 4_655 yes C(26) C(28) C(37) C(35) -150.2(7) . 4_655 4_655 4_655 yes C(26) C(28) C(37) C(36) -163.3(10) . 4_655 4_655 4_655 yes C(27) C(26) C(28) C(29) -5.3(10) . . 4_655 4_655 yes C(27) C(26) C(28) C(36) 131.6(9) . . 4_655 4_655 yes C(27) C(26) C(28) C(37) 145.5(6) . . 4_655 4_655 yes C(27) C(31) C(29) C(28) 1.4(7) . 4_655 . . yes C(27) C(31) C(29) C(30) 142.8(7) . 4_655 . . yes C(27) C(31) C(30) C(29) -1.8(9) . 4_655 4_655 4_655 yes C(27) C(31) C(30) C(33) -133.8(8) . 4_655 4_655 2_645 yes C(27) C(31) C(30) C(33) -146.8(6) . 4_655 4_655 4_655 yes C(27) C(35) C(24) C(34) 156(1) . . . . yes C(27) C(35) C(34) C(36) 39(3) . . . . yes C(27) C(35) C(34) C(37) 40(3) . . . . yes C(27) C(35) C(36) C(28) -122(3) . . . . yes C(27) C(35) C(36) C(34) -164(1) . . . . yes C(27) C(35) C(36) C(37) -165.3(9) . . . . yes C(27) C(35) C(37) C(28) -1(1) . . . . yes C(27) C(35) C(37) C(34) -163(1) . . . . yes C(27) C(35) C(37) C(36) 15(1) . . . . yes C(27) C(36) C(28) C(29) 7(1) . . . . yes C(27) C(36) C(28) C(37) -157(1) . . . . yes C(27) C(36) C(34) C(35) -15(1) . . . . yes C(27) C(36) C(34) C(37) 165(1) . . . . yes C(27) C(36) C(35) C(34) 164(1) . . . . yes C(27) C(36) C(35) C(37) 165.3(9) . . . . yes C(27) C(36) C(37) C(28) 129(3) . . . . yes C(27) C(36) C(37) C(34) -32(2) . . . . yes C(27) C(36) C(37) C(35) -33(2) . . . . yes C(28) C(26) C(27) C(31) 2.8(9) . 3_545 3_545 . yes C(28) C(26) C(27) C(35) -141.5(6) . 3_545 3_545 3_545 yes C(28) C(26) C(27) C(36) -123.5(10) . 3_545 3_545 3_545 yes C(28) C(29) C(30) C(31) -0.7(9) . . . . yes C(28) C(29) C(30) C(33) 131.7(8) . . . . yes C(28) C(29) C(30) C(33) 144.5(6) . . . 4_655 yes C(28) C(29) C(31) C(30) -145.2(6) . . 4_655 4_655 yes C(28) C(36) C(27) C(31) -6(1) . . . 4_655 yes C(28) C(36) C(27) C(35) 156(1) . . . . yes C(28) C(36) C(34) C(35) -162(1) . . . . yes C(28) C(36) C(34) C(37) 19(1) . . . . yes C(28) C(36) C(35) C(34) 41(3) . . . . yes C(28) C(36) C(35) C(37) 42(3) . . . . yes C(28) C(36) C(37) C(34) -162(1) . . . . yes C(28) C(36) C(37) C(35) -163(1) . . . . yes C(28) C(37) C(23) C(34) -152(1) . . . . yes C(28) C(37) C(34) C(35) -37(2) . . . . yes C(28) C(37) C(34) C(36) -36(2) . . . . yes C(28) C(37) C(35) C(34) 161(1) . . . . yes C(28) C(37) C(35) C(36) -16(1) . . . . yes C(28) C(37) C(36) C(34) 162(1) . . . . yes C(28) C(37) C(36) C(35) 163(1) . . . . yes C(29) C(28) C(36) C(34) 150(1) . . . . yes C(29) C(28) C(36) C(35) 119(3) . . . . yes C(29) C(28) C(36) C(37) 165.0(8) . . . . yes C(29) C(28) C(37) C(34) 18(3) . . . . yes C(29) C(28) C(37) C(35) -8(1) . . . . yes C(29) C(28) C(37) C(36) -21(1) . . . . yes C(29) C(30) C(33) C(30) -132.2(6) . . . 3_545 yes C(29) C(30) C(33) C(33) -21(3) . . . 3_545 yes C(29) C(30) C(33) C(33) 8(1) . . . 2_645 yes C(29) C(30) C(33) C(33) 22.7(9) . . . 4_655 yes C(29) C(30) C(33) C(30) -9.5(8) . . 4_655 4_655 yes C(29) C(30) C(33) C(33) -162.6(7) . . 4_655 . yes C(29) C(30) C(33) C(33) -147.3(8) . . 4_655 3_545 yes C(29) C(30) C(33) C(33) -107(4) . . 4_655 2_645 yes C(29) C(31) C(27) C(35) -11(1) . 4_655 . . yes C(29) C(31) C(27) C(36) 2.8(8) . 4_655 . . yes C(29) C(31) C(30) C(33) 10(1) . 4_655 4_655 2_645 yes C(29) C(31) C(30) C(33) -2.4(6) . 4_655 4_655 4_655 yes C(30) C(29) C(28) C(36) -144.5(7) . . . . yes C(30) C(29) C(28) C(37) -130.9(8) . . . . yes C(30) C(31) C(27) C(35) 132.1(8) . . 3_545 3_545 yes C(30) C(31) C(27) C(36) 146.0(7) . . 3_545 3_545 yes C(30) C(33) C(30) C(31) 130.1(7) . . 3_545 3_545 yes C(30) C(33) C(30) C(33) 153.0(6) . . 3_545 3_545 yes C(30) C(33) C(33) C(30) -119(2) . . 3_545 3_545 yes C(30) C(33) C(33) C(30) -11(6) . . 3_545 2_645 yes C(30) C(33) C(33) C(33) 40(2) . . 3_545 2_645 yes C(30) C(33) C(33) C(33) 40(2) . . 3_545 4_655 yes C(30) C(33) C(33) C(30) -141(1) . . 2_645 2_645 yes C(30) C(33) C(33) C(30) -1(1) . . 2_645 4_655 yes C(30) C(33) C(33) C(33) -160.7(6) . . 2_645 3_545 yes C(30) C(33) C(33) C(33) 19.3(6) . . 2_645 4_655 yes C(30) C(33) C(33) C(30) -119(2) . . 4_655 4_655 yes C(30) C(33) C(33) C(33) -160.8(4) . . 4_655 3_545 yes C(30) C(33) C(33) C(33) -160.8(4) . . 4_655 2_645 yes C(30) C(33) C(30) C(31) 7.7(8) . 4_655 4_655 4_655 yes C(30) C(33) C(30) C(33) -154.9(7) . 4_655 4_655 2_645 yes C(30) C(33) C(33) C(30) 108(4) . 4_655 . 3_545 yes C(30) C(33) C(33) C(33) 160.8(4) . 4_655 . 3_545 yes C(30) C(33) C(33) C(33) 160.8(4) . 4_655 . 2_645 yes C(30) C(33) C(33) C(30) -1(1) . 4_655 3_545 3_545 yes C(30) C(33) C(33) C(30) 137(1) . 4_655 3_545 2_645 yes C(30) C(33) C(33) C(33) -21.2(7) . 4_655 3_545 . yes C(30) C(33) C(33) C(33) 158.8(7) . 4_655 3_545 2_645 yes C(30) C(33) C(33) C(30) -11(6) . 4_655 2_645 2_645 yes C(30) C(33) C(33) C(30) 108(4) . 4_655 2_645 4_655 yes C(30) C(33) C(33) C(33) -52(3) . 4_655 2_645 . yes C(30) C(33) C(33) C(33) -52(3) . 4_655 2_645 3_545 yes C(31) C(27) C(35) C(34) -20(4) . 3_545 3_545 3_545 yes C(31) C(27) C(35) C(36) 22(1) . 3_545 3_545 3_545 yes C(31) C(27) C(35) C(37) 11(1) . 3_545 3_545 3_545 yes C(31) C(27) C(36) C(34) -151(1) . 3_545 3_545 3_545 yes C(31) C(27) C(36) C(35) -163.0(9) . 3_545 3_545 3_545 yes C(31) C(27) C(36) C(37) -127(3) . 3_545 3_545 3_545 yes C(31) C(29) C(28) C(36) -5.0(7) . 3_545 3_545 3_545 yes C(31) C(29) C(28) C(37) 8(1) . 3_545 3_545 3_545 yes C(31) C(29) C(30) C(33) 7.7(7) . 3_545 3_545 . yes C(31) C(29) C(30) C(33) -5(1) . 3_545 3_545 3_545 yes C(31) C(30) C(33) C(33) 118(2) . . . 3_545 yes C(31) C(30) C(33) C(33) 148.1(7) . . . 2_645 yes C(31) C(30) C(33) C(33) 162.6(7) . . . 4_655 yes C(31) C(30) C(33) C(33) -23.0(10) . . 4_655 . yes C(31) C(30) C(33) C(33) -7(1) . . 4_655 3_545 yes C(31) C(30) C(33) C(33) 31(4) . . 4_655 2_645 yes C(32) C(20) C(32) C(20) 153.0(7) . . 3_545 3_545 yes C(32) C(20) C(32) C(20) -155.3(7) . 4_655 4_655 2_645 yes C(32) C(32) C(32) C(32) 0.0 . 3_545 2_645 4_655 yes C(32) C(32) C(32) C(32) 180.0 . 3_545 4_655 2_645 yes C(32) C(32) C(32) C(32) 0.0 . 2_645 3_545 4_655 yes C(32) C(32) C(32) C(32) 0.0 . 2_645 4_655 3_545 yes C(32) C(32) C(32) C(32) 180.0 . 4_655 3_545 2_645 yes C(32) C(32) C(32) C(32) 0.0 . 4_655 2_645 3_545 yes C(33) C(30) C(33) C(30) 153.0(6) . . 4_655 4_655 yes C(33) C(30) C(33) C(30) -154.9(7) . 3_545 3_545 2_645 yes C(33) C(33) C(33) C(33) 0.0 . 3_545 2_645 4_655 yes C(33) C(33) C(33) C(33) 180.0 . 3_545 4_655 2_645 yes C(33) C(33) C(33) C(33) 0.0 . 2_645 3_545 4_655 yes C(33) C(33) C(33) C(33) 0.0000(1) . 2_645 4_655 3_545 yes C(33) C(33) C(33) C(33) 180.0 . 4_655 3_545 2_645 yes C(33) C(33) C(33) C(33) 0.0000(1) . 4_655 2_645 3_545 yes C(34) C(23) C(37) C(35) -14.8(7) . . . . yes C(34) C(23) C(37) C(36) -52(3) . . . . yes C(34) C(24) C(35) C(36) 49(2) . . . . yes C(34) C(24) C(35) C(37) 16.0(9) . . . . yes C(34) C(35) C(27) C(36) -42(3) . . . . yes C(34) C(35) C(36) C(37) -0.9(8) . . . . yes C(34) C(35) C(37) C(36) 178(1) . . . . yes C(34) C(36) C(27) C(35) 11.4(8) . . . . yes C(34) C(36) C(28) C(37) -14.3(9) . . . . yes C(34) C(36) C(35) C(37) 0.9(8) . . . . yes C(34) C(36) C(37) C(35) -0.8(8) . . . . yes C(34) C(37) C(28) C(36) 39(2) . . . . yes C(34) C(37) C(35) C(36) -178(1) . . . . yes C(34) C(37) C(36) C(35) 0.8(8) . . . . yes C(35) C(24) C(34) C(36) -16.9(8) . . . . yes C(35) C(24) C(34) C(37) -52(3) . . . . yes C(35) C(27) C(36) C(37) 35(2) . . . . yes C(35) C(34) C(23) C(37) 45(3) . . . . yes C(35) C(34) C(36) C(37) 178(1) . . . . yes C(35) C(34) C(37) C(36) -0.9(8) . . . . yes C(35) C(36) C(28) C(37) -45(3) . . . . yes C(35) C(36) C(34) C(37) -178(1) . . . . yes C(35) C(37) C(28) C(36) 13.1(9) . . . . yes C(35) C(37) C(34) C(36) 0.9(8) . . . . yes C(36) C(27) C(35) C(37) -11.3(8) . . . . yes C(36) C(34) C(23) C(37) 15.3(7) . . . . yes C(36) C(34) C(35) C(37) -0.8(8) . . . . yes C(36) C(35) C(34) C(37) 0.8(8) . . . . yes C(36) C(35) C(34) C(37) 0.8(8) . . . . 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 Co(1) C(33) 2.611(8) . 5_554 ? Co(1) C(33) 2.611(8) . 6_644 ? Co(1) C(33) 2.611(8) . 7_544 ? Co(1) C(33) 2.611(8) . 8_654 ? Co(1) C(32) 2.734(8) . 5_555 ? Co(1) C(32) 2.734(8) . 6_645 ? Co(1) C(32) 2.734(8) . 7_545 ? Co(1) C(32) 2.734(8) . 8_655 ? Co(1) C(20) 3.527(7) . 5_555 ? Co(1) C(20) 3.527(7) . 6_645 ? Co(1) C(20) 3.527(7) . 7_545 ? Co(1) C(20) 3.527(7) . 8_655 ? Co(1) C(30) 3.541(6) . 5_554 ? Co(1) C(30) 3.541(6) . 6_644 ? Co(1) C(30) 3.541(6) . 7_544 ? Co(1) C(30) 3.541(6) . 8_654 ? N(1) C(33) 2.852(9) . 6_644 ? N(1) C(32) 2.931(9) . 5_555 ? N(1) C(33) 3.26(1) . 7_544 ? N(1) C(33) 3.30(1) . 8_654 ? N(1) C(30) 3.344(7) . 8_654 ? N(1) C(32) 3.35(1) . 7_545 ? N(1) C(30) 3.358(7) . 6_644 ? N(1) C(20) 3.366(8) . 5_555 ? N(1) C(20) 3.371(8) . 8_655 ? N(1) C(32) 3.42(1) . 8_655 ? C(1) C(20) 3.380(8) . 8_655 ? C(1) C(30) 3.413(8) . 6_644 ? C(1) C(32) 3.508(10) . 5_555 ? C(1) C(33) 3.54(1) . 6_644 ? C(1) C(21) 3.58(1) . 8_655 ? C(2) C(30) 3.412(7) . 6_644 ? C(2) C(20) 3.426(8) . 8_655 ? C(3) C(30) 3.377(8) . 6_644 ? C(3) C(20) 3.401(9) . 8_655 ? C(3) C(33) 3.50(1) . 7_544 ? C(3) C(32) 3.56(1) . 8_655 ? C(15) C(34) 3.50(1) . . ? #------------------------------------------------------------------------------ #===END data_001213_ _database_code_CSD 164972 _audit_creation_date 'Fri Apr 6 15:51:25 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C136 H92 Co N4 ' _chemical_formula_moiety '?' _chemical_formula_weight 1841.18 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4' _symmetry_Int_Tables_number 79 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -y,x,z y,-x,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z _cell_length_a 19.9711(4) _cell_length_b 19.9711(4) _cell_length_c 11.9970(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4784.9(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 33349 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 83.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.278 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.239 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.850 _exptl_absorpt_correction_T_max 0.976 #------------------------------------------------------------------------------ # 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 10.00 _diffrn_reflns_number 22984 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.0000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2875 _reflns_number_gt 1963 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0319 _refine_ls_wR_factor_ref 0.0744 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1963 _refine_ls_number_parameters 342 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0899 _refine_diff_density_max 0.27 _refine_diff_density_min -0.29 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.56(7) 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 1.0000 0.0000 0.9152(8) 0.0096(1) Uani 1.00 d S . . N(1) N 1.09180(9) 0.03745(9) 0.9127(8) 0.0110(4) Uiso 1.00 d . . . C(1) C 1.1514(1) 0.0026(1) 0.9095(8) 0.0119(6) Uani 1.00 d . . . C(2) C 1.1579(1) -0.0665(1) 0.9095(8) 0.0117(5) Uani 1.00 d . . . C(3) C 1.1041(1) -0.1100(1) 0.9087(8) 0.0113(6) Uani 1.00 d . . . C(4) C 1.1105(1) -0.1814(1) 0.9042(9) 0.0156(6) Uani 1.00 d . . . C(5) C 1.0479(1) -0.2069(1) 0.9044(9) 0.0152(7) Uani 1.00 d . . . C(6) C 1.2272(1) -0.0951(1) 0.9055(8) 0.0133(6) Uani 1.00 d . . . C(7) C 1.2526(2) -0.1179(2) 0.8058(8) 0.0148(8) Uani 1.00 d . . . C(8) C 1.3179(2) -0.1439(2) 0.7986(8) 0.0164(8) Uani 1.00 d . . . C(9) C 1.3553(1) -0.1457(2) 0.8961(8) 0.0187(7) Uani 1.00 d . . . C(10) C 1.3308(2) -0.1234(2) 0.9985(8) 0.0166(8) Uani 1.00 d . . . C(11) C 1.2658(2) -0.0981(2) 1.0021(8) 0.0149(8) Uani 1.00 d . . . C(12) C 1.3425(2) -0.1707(2) 0.6861(8) 0.0227(8) Uani 1.00 d . . . C(13) C 1.3004(2) -0.2319(2) 0.6553(8) 0.033(1) Uani 1.00 d . . . C(14) C 1.3351(2) -0.1178(3) 0.5951(9) 0.032(1) Uani 1.00 d . . . C(15) C 1.4162(2) -0.1913(2) 0.6905(9) 0.031(1) Uani 1.00 d . . . C(16) C 1.3761(2) -0.1248(2) 1.1026(8) 0.0231(8) Uani 1.00 d . . . C(17) C 1.4303(2) -0.0719(2) 1.0887(8) 0.032(1) Uani 1.00 d . . . C(18) C 1.3369(2) -0.1109(2) 1.2091(9) 0.025(1) Uani 1.00 d . . . C(19) C 1.4091(3) -0.1934(2) 1.1151(9) 0.033(1) Uani 1.00 d . . . C(20) C 1.0816(2) -0.0418(3) 1.6621(9) 0.025(1) Uani 1.00 d . . . C(21) C 1.1280(3) 0.0032(2) 1.6147(9) 0.029(1) Uani 1.00 d . . . C(22) C 1.1058(3) 0.0728(2) 1.6147(9) 0.031(1) Uani 1.00 d . . . C(23) C 1.1239(2) 0.1084(2) 1.5198(9) 0.026(1) Uani 1.00 d . . . C(24) C 1.1634(2) -0.0149(3) 1.5189(8) 0.028(1) Uani 1.00 d . . . C(25) C 1.1542(2) -0.0789(3) 1.4716(8) 0.030(1) Uani 1.00 d . . . C(26) C 1.1545(2) -0.0790(3) 1.3504(9) 0.029(1) Uani 1.00 d . . . C(27) C 1.1642(2) -0.0155(2) 1.3027(8) 0.025(1) Uani 1.00 d . . . C(28) C 1.1277(2) 0.0031(2) 1.2072(9) 0.028(1) Uani 1.00 d . . . C(29) C 1.0819(2) -0.0417(2) 1.1597(9) 0.024(1) Uani 1.00 d . . . C(30) C 1.0724(2) -0.1052(2) 1.2073(9) 0.028(1) Uani 1.00 d . . . C(31) C 1.1086(2) -0.1239(2) 1.3030(9) 0.026(1) Uani 1.00 d . . . C(32) C 1.0335(4) 0.0113(6) 1.6998(9) 0.014(2) Uani 0.50 d P . . C(33) C 1.0873(3) -0.1549(3) 1.410(1) 0.016(1) Uani 0.50 d P . . C(34) C 1.0331(4) 0.0110(7) 1.1228(9) 0.015(2) Uani 0.50 d P . . C(35) C 1.1650(4) 0.0535(5) 1.468(1) 0.017(2) Uani 0.50 d P . . C(36) C 1.1763(2) 0.0204(3) 1.411(1) 0.017(1) Uani 0.50 d P . . C(37) C 1.1643(4) 0.0537(5) 1.354(1) 0.016(2) Uani 0.50 d P . . H(1) H 1.1518 -0.2065 0.9028 0.0212 Uiso 1.00 calc . . . H(2) H 1.0411 -0.2547 0.9008 0.0174 Uiso 1.00 calc . . . H(3) H 1.2241 -0.1162 0.7383 0.0188 Uiso 1.00 calc . . . H(4) H 1.4002 -0.1634 0.8951 0.0244 Uiso 1.00 calc . . . H(5) H 1.2466 -0.0839 1.0716 0.0169 Uiso 1.00 calc . . . H(6) H 1.3064 -0.2670 0.7096 0.0477 Uiso 1.00 calc . . . H(7) H 1.3146 -0.2501 0.5841 0.0477 Uiso 1.00 calc . . . H(8) H 1.2545 -0.2213 0.6506 0.0477 Uiso 1.00 calc . . . H(9) H 1.3505 -0.1363 0.5248 0.0368 Uiso 1.00 calc . . . H(10) H 1.2910 -0.1040 0.5883 0.0368 Uiso 1.00 calc . . . H(11) H 1.3636 -0.0802 0.6116 0.0368 Uiso 1.00 calc . . . H(12) H 1.4436 -0.1535 0.7074 0.0406 Uiso 1.00 calc . . . H(13) H 1.4224 -0.2243 0.7474 0.0406 Uiso 1.00 calc . . . H(14) H 1.4298 -0.2096 0.6210 0.0406 Uiso 1.00 calc . . . H(15) H 1.4565 -0.0815 1.0220 0.0372 Uiso 1.00 calc . . . H(16) H 1.4596 -0.0710 1.1500 0.0372 Uiso 1.00 calc . . . H(17) H 1.4107 -0.0287 1.0782 0.0372 Uiso 1.00 calc . . . H(18) H 1.3660 -0.1103 1.2720 0.0347 Uiso 1.00 calc . . . H(19) H 1.3159 -0.0672 1.2039 0.0347 Uiso 1.00 calc . . . H(20) H 1.3030 -0.1432 1.2200 0.0347 Uiso 1.00 calc . . . H(21) H 1.3762 -0.2285 1.1249 0.0403 Uiso 1.00 calc . . . H(22) H 1.4348 -0.2054 1.0492 0.0403 Uiso 1.00 calc . . . H(23) H 1.4390 -0.1954 1.1773 0.0403 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) 0.0084(2) 0.0084 0.0120(4) 0.0000 0.0000 0.0000 C(1) 0.011(1) 0.016(1) 0.008(1) 0.0006(10) -0.002(2) -0.005(2) C(2) 0.012(1) 0.015(1) 0.009(1) 0.0028(8) -0.001(2) -0.001(2) C(3) 0.012(1) 0.014(1) 0.009(1) 0.0026(9) -0.001(2) 0.001(2) C(4) 0.016(1) 0.013(1) 0.018(2) 0.0047(10) -0.001(2) -0.002(2) C(5) 0.019(1) 0.011(1) 0.015(2) 0.0002(10) -0.001(2) -0.001(2) C(6) 0.011(1) 0.011(1) 0.018(1) 0.0000(9) 0.000(2) 0.001(2) C(7) 0.014(1) 0.013(2) 0.018(2) 0.000(1) -0.001(1) -0.001(1) C(8) 0.017(2) 0.012(2) 0.021(2) 0.001(1) 0.001(1) 0.000(1) C(9) 0.013(1) 0.018(1) 0.025(2) 0.003(1) 0.000(1) 0.001(2) C(10) 0.016(2) 0.011(2) 0.023(2) 0.001(1) -0.005(1) -0.001(1) C(11) 0.017(2) 0.015(2) 0.013(2) 0.000(1) 0.001(1) -0.004(2) C(12) 0.019(1) 0.026(2) 0.023(2) 0.010(1) 0.004(1) 0.001(1) C(13) 0.032(2) 0.034(2) 0.033(2) 0.001(2) 0.008(2) -0.016(2) C(14) 0.036(3) 0.037(3) 0.022(2) 0.015(2) 0.010(2) 0.008(2) C(15) 0.021(2) 0.048(3) 0.026(3) 0.013(2) 0.007(2) -0.003(2) C(16) 0.022(2) 0.024(1) 0.023(2) 0.005(1) -0.009(1) -0.005(2) C(17) 0.020(2) 0.040(2) 0.037(2) -0.001(1) -0.008(2) -0.009(2) C(18) 0.022(2) 0.032(2) 0.022(2) 0.003(2) -0.009(2) -0.002(2) C(19) 0.039(3) 0.030(2) 0.031(3) 0.020(2) -0.020(2) -0.008(2) C(20) 0.021(2) 0.049(3) 0.007(2) 0.021(2) -0.003(2) 0.001(2) C(21) 0.034(3) 0.023(2) 0.031(3) 0.005(2) -0.029(2) -0.007(2) C(22) 0.036(3) 0.024(2) 0.033(3) 0.009(2) -0.028(2) -0.012(2) C(23) 0.013(2) 0.030(3) 0.037(3) -0.008(2) 0.000(2) -0.019(2) C(24) 0.011(2) 0.039(2) 0.033(3) -0.007(2) -0.011(2) 0.020(2) C(25) 0.022(2) 0.054(3) 0.014(1) 0.027(2) -0.008(2) -0.002(2) C(26) 0.018(2) 0.054(3) 0.015(1) 0.021(2) -0.001(2) 0.003(2) C(27) 0.006(2) 0.036(2) 0.033(2) -0.004(2) 0.009(2) -0.022(2) C(28) 0.030(3) 0.021(2) 0.034(3) 0.008(2) 0.024(2) 0.011(2) C(29) 0.022(2) 0.043(2) 0.006(2) 0.018(2) 0.004(2) -0.004(2) C(30) 0.014(2) 0.035(2) 0.035(3) 0.000(2) 0.009(2) -0.026(2) C(31) 0.032(2) 0.017(2) 0.029(2) 0.014(2) 0.022(2) 0.006(2) C(32) 0.022(5) 0.012(5) 0.008(4) -0.006(3) -0.007(3) 0.008(4) C(33) 0.017(3) 0.016(3) 0.016(3) 0.010(2) -0.005(4) -0.008(4) C(34) 0.025(5) 0.021(5) -0.002(4) -0.003(4) 0.000(3) 0.001(4) C(35) 0.005(4) 0.026(3) 0.019(2) -0.016(3) 0.003(3) -0.005(3) C(36) 0.002(2) 0.025(3) 0.023(2) 0.000(2) 0.000(5) -0.002(3) C(37) 0.004(4) 0.024(4) 0.019(2) 0.007(4) -0.003(3) 0.000(4) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _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(1) 1.980(2) . . yes Co(1) N(1) 1.980(2) . 3_645 yes Co(1) N(1) 1.980(2) . 4_665 yes Co(1) N(1) 1.980(2) . 2_755 yes N(1) C(1) 1.380(3) . . yes N(1) C(3) 1.381(3) . 3_645 yes C(1) C(2) 1.386(3) . . yes C(1) C(5) 1.431(3) . 3_645 yes C(2) C(3) 1.382(3) . . yes C(2) C(6) 1.497(3) . . yes C(3) C(4) 1.433(3) . . yes C(4) C(5) 1.349(4) . . yes C(6) C(7) 1.377(6) . . yes C(6) C(11) 1.394(6) . . yes C(7) C(8) 1.406(5) . . yes C(8) C(9) 1.388(5) . . yes C(8) C(12) 1.532(5) . . yes C(9) C(10) 1.395(5) . . yes C(10) C(11) 1.393(5) . . yes C(10) C(16) 1.543(5) . . yes C(12) C(13) 1.530(5) . . yes C(12) C(14) 1.526(6) . . yes C(12) C(15) 1.531(5) . . yes C(16) C(17) 1.521(5) . . yes C(16) C(18) 1.525(6) . . yes C(16) C(19) 1.527(5) . . yes C(20) C(21) 1.411(7) . . yes C(20) C(22) 1.409(7) . 4_665 yes C(20) C(32) 1.50(1) . . yes C(20) C(32) 1.48(1) . 4_665 yes C(21) C(22) 1.460(6) . . yes C(21) C(24) 1.397(7) . . yes C(22) C(23) 1.390(7) . . yes C(23) C(25) 1.408(7) . 3_645 yes C(23) C(33) 1.52(1) . 3_645 yes C(23) C(35) 1.50(1) . . yes C(24) C(25) 1.410(7) . . yes C(24) C(35) 1.50(1) . . yes C(24) C(36) 1.49(1) . . yes C(25) C(26) 1.454(4) . . yes C(26) C(27) 1.405(7) . . yes C(26) C(31) 1.403(7) . . yes C(27) C(28) 1.409(7) . . yes C(27) C(36) 1.51(1) . . yes C(27) C(37) 1.52(1) . . yes C(28) C(29) 1.400(7) . . yes C(28) C(30) 1.454(6) . 3_645 yes C(29) C(30) 1.404(7) . . yes C(29) C(34) 1.50(1) . . yes C(29) C(34) 1.49(1) . 4_665 yes C(30) C(31) 1.408(7) . . yes C(31) C(33) 1.49(1) . . yes C(31) C(37) 1.49(1) . 4_665 yes C(32) C(32) 1.00(1) . 3_645 yes C(32) C(32) 1.00(1) . 4_665 yes C(32) C(32) 1.41(1) . 2_755 yes C(33) C(35) 0.99(1) . 4_665 yes C(33) C(36) 1.403(8) . 4_665 yes C(33) C(37) 0.96(1) . 4_665 yes C(34) C(34) 0.98(1) . 3_645 yes C(34) C(34) 0.98(1) . 4_665 yes C(34) C(34) 1.39(1) . 2_755 yes C(35) C(36) 0.98(1) . . yes C(35) C(37) 1.367(8) . . yes C(36) C(37) 0.98(1) . . 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(1) Co(1) N(1) 89.987(5) . . 3_645 yes N(1) Co(1) N(1) 89.987(5) . . 4_665 yes N(1) Co(1) N(1) 178.2(3) . . 2_755 yes N(1) Co(1) N(1) 178.2(3) 3_645 . 4_665 yes N(1) Co(1) N(1) 89.987(5) 3_645 . 2_755 yes N(1) Co(1) N(1) 89.987(5) 4_665 . 2_755 yes Co(1) N(1) C(1) 127.5(2) . . . yes Co(1) N(1) C(3) 127.4(2) . . 3_645 yes C(1) N(1) C(3) 105.0(2) . . 3_645 yes N(1) C(1) C(2) 125.6(2) . . . yes N(1) C(1) C(5) 110.5(2) . . 3_645 yes C(2) C(1) C(5) 123.9(2) . . 3_645 yes C(1) C(2) C(3) 123.6(2) . . . yes C(1) C(2) C(6) 117.8(2) . . . yes C(3) C(2) C(6) 118.6(2) . . . yes N(1) C(3) C(2) 125.7(2) 4_665 . . yes N(1) C(3) C(4) 110.4(2) 4_665 . . yes C(2) C(3) C(4) 123.9(2) . . . yes C(3) C(4) C(5) 107.1(2) . . . yes C(1) C(5) C(4) 107.0(2) 4_665 . . yes C(2) C(6) C(7) 119.7(4) . . . yes C(2) C(6) C(11) 120.1(4) . . . yes C(7) C(6) C(11) 120.2(2) . . . yes C(6) C(7) C(8) 121.2(3) . . . yes C(7) C(8) C(9) 117.1(3) . . . yes C(7) C(8) C(12) 118.7(3) . . . yes C(9) C(8) C(12) 124.1(3) . . . yes C(8) C(9) C(10) 123.1(3) . . . yes C(9) C(10) C(11) 118.0(3) . . . yes C(9) C(10) C(16) 120.1(3) . . . yes C(11) C(10) C(16) 121.9(3) . . . yes C(6) C(11) C(10) 120.4(3) . . . yes C(8) C(12) C(13) 108.4(3) . . . yes C(8) C(12) C(14) 111.0(3) . . . yes C(8) C(12) C(15) 111.8(3) . . . yes C(13) C(12) C(14) 109.1(3) . . . yes C(13) C(12) C(15) 108.8(3) . . . yes C(14) C(12) C(15) 107.7(3) . . . yes C(10) C(16) C(17) 108.4(3) . . . yes C(10) C(16) C(18) 111.9(3) . . . yes C(10) C(16) C(19) 110.4(3) . . . yes C(17) C(16) C(18) 109.3(3) . . . yes C(17) C(16) C(19) 109.2(3) . . . yes C(18) C(16) C(19) 107.7(4) . . . yes C(21) C(20) C(22) 119.8(5) . . 4_665 yes C(21) C(20) C(32) 95.2(5) . . . yes C(21) C(20) C(32) 132.3(5) . . 4_665 yes C(22) C(20) C(32) 133.0(5) 4_665 . . yes C(22) C(20) C(32) 96.1(5) 4_665 . 4_665 yes C(32) C(20) C(32) 39.1(5) . . 4_665 yes C(20) C(21) C(22) 114.0(5) . . . yes C(20) C(21) C(24) 120.0(4) . . . yes C(22) C(21) C(24) 113.6(4) . . . yes C(20) C(22) C(21) 113.2(5) 3_645 . . yes C(20) C(22) C(23) 120.2(4) 3_645 . . yes C(21) C(22) C(23) 114.0(5) . . . yes C(22) C(23) C(25) 120.1(4) . . 3_645 yes C(22) C(23) C(33) 132.6(5) . . 3_645 yes C(22) C(23) C(35) 96.1(5) . . . yes C(25) C(23) C(33) 94.8(5) 3_645 . 3_645 yes C(25) C(23) C(35) 130.9(6) 3_645 . . yes C(33) C(23) C(35) 38.4(4) 3_645 . . yes C(21) C(24) C(25) 119.9(4) . . . yes C(21) C(24) C(35) 96.2(5) . . . yes C(21) C(24) C(36) 132.5(5) . . . yes C(25) C(24) C(35) 131.9(5) . . . yes C(25) C(24) C(36) 95.9(5) . . . yes C(35) C(24) C(36) 38.2(4) . . . yes C(23) C(25) C(24) 119.9(4) 4_665 . . yes C(23) C(25) C(26) 114.3(6) 4_665 . . yes C(24) C(25) C(26) 113.8(6) . . . yes C(25) C(26) C(27) 113.9(6) . . . yes C(25) C(26) C(31) 113.9(6) . . . yes C(27) C(26) C(31) 120.2(4) . . . yes C(26) C(27) C(28) 119.8(4) . . . yes C(26) C(27) C(36) 95.8(5) . . . yes C(26) C(27) C(37) 131.1(6) . . . yes C(28) C(27) C(36) 131.4(5) . . . yes C(28) C(27) C(37) 95.3(5) . . . yes C(36) C(27) C(37) 38.0(4) . . . yes C(27) C(28) C(29) 120.0(4) . . . yes C(27) C(28) C(30) 114.2(5) . . 3_645 yes C(29) C(28) C(30) 114.0(5) . . 3_645 yes C(28) C(29) C(30) 120.1(4) . . . yes C(28) C(29) C(34) 95.5(5) . . . yes C(28) C(29) C(34) 131.7(5) . . 4_665 yes C(30) C(29) C(34) 131.7(5) . . . yes C(30) C(29) C(34) 95.5(5) . . 4_665 yes C(34) C(29) C(34) 38.4(5) . . 4_665 yes C(28) C(30) C(29) 114.1(5) 4_665 . . yes C(28) C(30) C(31) 114.0(5) 4_665 . . yes C(29) C(30) C(31) 120.1(4) . . . yes C(26) C(31) C(30) 119.8(4) . . . yes C(26) C(31) C(33) 95.9(5) . . . yes C(26) C(31) C(37) 131.1(6) . . 4_665 yes C(30) C(31) C(33) 131.9(5) . . . yes C(30) C(31) C(37) 95.9(5) . . 4_665 yes C(33) C(31) C(37) 37.7(4) . . 4_665 yes C(20) C(32) C(20) 120.3(5) . . 3_645 yes C(20) C(32) C(32) 152.5(9) . . 3_645 yes C(20) C(32) C(32) 69(1) . . 4_665 yes C(20) C(32) C(32) 112(1) . . 2_755 yes C(20) C(32) C(32) 71(1) 3_645 . 3_645 yes C(20) C(32) C(32) 153.8(8) 3_645 . 4_665 yes C(20) C(32) C(32) 114(1) 3_645 . 2_755 yes C(32) C(32) C(32) 90.0000(9) 3_645 . 4_665 yes C(32) C(32) C(32) 45.0000(8) 3_645 . 2_755 yes C(32) C(32) C(32) 45.0000(1) 4_665 . 2_755 yes C(23) C(33) C(31) 120.1(4) 4_665 . . yes C(23) C(33) C(35) 70.0(10) 4_665 . 4_665 yes C(23) C(33) C(36) 112.2(9) 4_665 . 4_665 yes C(23) C(33) C(37) 151.0(9) 4_665 . 4_665 yes C(31) C(33) C(35) 152.7(8) . . 4_665 yes C(31) C(33) C(36) 114.3(9) . . 4_665 yes C(31) C(33) C(37) 71.6(10) . . 4_665 yes C(35) C(33) C(36) 44.2(7) 4_665 . 4_665 yes C(35) C(33) C(37) 88.6(7) 4_665 . 4_665 yes C(36) C(33) C(37) 44.5(7) 4_665 . 4_665 yes C(29) C(34) C(29) 120.1(5) . . 3_645 yes C(29) C(34) C(34) 153(1) . . 3_645 yes C(29) C(34) C(34) 70(1) . . 4_665 yes C(29) C(34) C(34) 113(1) . . 2_755 yes C(29) C(34) C(34) 71(1) 3_645 . 3_645 yes C(29) C(34) C(34) 154.0(10) 3_645 . 4_665 yes C(29) C(34) C(34) 114(1) 3_645 . 2_755 yes C(34) C(34) C(34) 90.0000(9) 3_645 . 4_665 yes C(34) C(34) C(34) 45.0000(8) 3_645 . 2_755 yes C(34) C(34) C(34) 45.0000(1) 4_665 . 2_755 yes C(23) C(35) C(24) 119.2(7) . . . yes C(23) C(35) C(33) 71.6(9) . . 3_645 yes C(23) C(35) C(36) 155(1) . . . yes C(23) C(35) C(37) 113(1) . . . yes C(24) C(35) C(33) 154.4(10) . . 3_645 yes C(24) C(35) C(36) 70.8(9) . . . yes C(24) C(35) C(37) 114(1) . . . yes C(33) C(35) C(36) 90(1) 3_645 . . yes C(33) C(35) C(37) 44.7(7) 3_645 . . yes C(36) C(35) C(37) 46.0(7) . . . yes C(24) C(36) C(27) 119.7(4) . . . yes C(24) C(36) C(33) 114.1(9) . . 3_645 yes C(24) C(36) C(35) 71(1) . . . yes C(24) C(36) C(37) 151.4(9) . . . yes C(27) C(36) C(33) 113.2(9) . . 3_645 yes C(27) C(36) C(35) 152.9(10) . . . yes C(27) C(36) C(37) 71.5(10) . . . yes C(33) C(36) C(35) 45.1(7) 3_645 . . yes C(33) C(36) C(37) 43.3(7) 3_645 . . yes C(35) C(36) C(37) 88.4(7) . . . yes C(27) C(37) C(31) 120.0(7) . . 3_645 yes C(27) C(37) C(33) 156(1) . . 3_645 yes C(27) C(37) C(35) 113(1) . . . yes C(27) C(37) C(36) 70.5(9) . . . yes C(31) C(37) C(33) 70.7(9) 3_645 . 3_645 yes C(31) C(37) C(35) 114(1) 3_645 . . yes C(31) C(37) C(36) 156(1) 3_645 . . yes C(33) C(37) C(35) 46.6(7) 3_645 . . yes C(33) C(37) C(36) 92(1) 3_645 . . yes C(35) C(37) C(36) 45.6(7) . . . yes #------------------------------------------------------------------------------ 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 Co(1) N(1) C(1) C(2) -1.3(8) . . . . yes Co(1) N(1) C(1) C(5) 177.9(3) . . . 3_645 yes Co(1) N(1) C(3) C(2) 2.4(8) . . 3_645 3_645 yes Co(1) N(1) C(3) C(4) -178.0(3) . . 3_645 3_645 yes Co(1) N(1) C(1) C(2) -1.3(8) . 3_645 3_645 3_645 yes Co(1) N(1) C(3) C(2) 2.4(8) . 3_645 2_755 2_755 yes Co(1) N(1) C(3) C(4) -178.0(3) . 3_645 2_755 2_755 yes Co(1) N(1) C(1) C(2) -1.3(8) . 4_665 4_665 4_665 yes Co(1) N(1) C(1) C(5) 177.9(3) . 4_665 4_665 . yes Co(1) N(1) C(3) C(2) 2.4(8) . 4_665 . . yes Co(1) N(1) C(3) C(4) -178.0(3) . 4_665 . . yes Co(1) N(1) C(1) C(5) 177.9(3) . 2_755 2_755 4_665 yes Co(1) N(1) C(3) C(2) 2.4(8) . 2_755 4_665 4_665 yes Co(1) N(1) C(3) C(4) -178.0(3) . 2_755 4_665 4_665 yes N(1) Co(1) N(1) C(1) 0.4(5) . . 3_645 3_645 yes N(1) Co(1) N(1) C(3) 177.3(3) . . 3_645 2_755 yes N(1) Co(1) N(1) C(1) -177.8(3) . . 4_665 4_665 yes N(1) Co(1) N(1) C(3) -1.0(5) . . 4_665 . yes N(1) Co(1) N(1) C(1) -88.7(4) . . 2_755 2_755 yes N(1) Co(1) N(1) C(3) 88.2(4) . . 2_755 4_665 yes N(1) C(1) C(2) C(3) 2.5(9) . . . . yes N(1) C(1) C(2) C(6) 179.8(4) . . . . yes N(1) C(3) C(2) C(1) -3.1(9) . 3_645 3_645 3_645 yes N(1) C(3) C(2) C(6) 179.6(4) . 3_645 3_645 3_645 yes C(1) N(1) C(3) C(2) 179.8(5) . . 3_645 3_645 yes C(1) N(1) C(3) C(4) -0.6(5) . . 3_645 3_645 yes C(1) C(2) C(3) C(4) 177.4(5) . . . . yes C(1) C(2) C(6) C(7) -99.9(5) . . . . yes C(1) C(2) C(6) C(11) 79.6(5) . . . . yes C(2) C(1) N(1) C(3) -178.7(5) . . . 3_645 yes C(2) C(3) C(4) C(5) -179.8(5) . . . . yes C(2) C(6) C(7) C(8) 178.9(3) . . . . yes C(2) C(6) C(11) C(10) -178.7(3) . . . . yes C(3) N(1) C(1) C(5) 0.5(5) . 4_665 4_665 . yes C(3) C(2) C(1) C(5) -176.6(5) . . . 3_645 yes C(3) C(2) C(6) C(7) 77.5(5) . . . . yes C(3) C(2) C(6) C(11) -102.9(5) . . . . yes C(4) C(3) C(2) C(6) 0.1(8) . . . . yes C(5) C(1) C(2) C(6) 0.8(8) . 4_665 4_665 4_665 yes C(6) C(7) C(8) C(9) 0.1(5) . . . . yes C(6) C(7) C(8) C(12) 177.9(3) . . . . yes C(6) C(11) C(10) C(9) -0.3(5) . . . . yes C(6) C(11) C(10) C(16) 177.4(3) . . . . yes C(7) C(6) C(11) C(10) 0.8(5) . . . . yes C(7) C(8) C(9) C(10) 0.4(5) . . . . yes C(7) C(8) C(12) C(13) -65.1(4) . . . . yes C(7) C(8) C(12) C(14) 54.7(4) . . . . yes C(7) C(8) C(12) C(15) 175.0(3) . . . . yes C(8) C(7) C(6) C(11) -0.7(5) . . . . yes C(8) C(9) C(10) C(11) -0.3(5) . . . . yes C(8) C(9) C(10) C(16) -178.0(3) . . . . yes C(9) C(8) C(12) C(13) 112.6(4) . . . . yes C(9) C(8) C(12) C(14) -127.6(4) . . . . yes C(9) C(8) C(12) C(15) -7.3(5) . . . . yes C(9) C(10) C(16) C(17) 69.9(4) . . . . yes C(9) C(10) C(16) C(18) -169.6(3) . . . . yes C(9) C(10) C(16) C(19) -49.6(5) . . . . yes C(10) C(9) C(8) C(12) -177.3(3) . . . . yes C(11) C(10) C(16) C(17) -107.8(4) . . . . yes C(11) C(10) C(16) C(18) 12.8(5) . . . . yes C(11) C(10) C(16) C(19) 132.7(4) . . . . yes C(20) C(21) C(22) C(23) -142.4(5) . . . . yes C(20) C(21) C(24) C(25) -1.8(7) . . . . yes C(20) C(21) C(24) C(35) 145.0(5) . . . . yes C(20) C(21) C(24) C(36) 131.7(6) . . . . yes C(20) C(22) C(21) C(24) 142.2(5) . 4_665 4_665 4_665 yes C(20) C(22) C(23) C(25) 1.1(7) . 4_665 4_665 . yes C(20) C(22) C(23) C(33) -130.7(6) . 4_665 4_665 . yes C(20) C(22) C(23) C(35) -144.4(5) . 4_665 4_665 4_665 yes C(20) C(32) C(20) C(21) 130.1(5) . . 3_645 3_645 yes C(20) C(32) C(20) C(22) -10.5(7) . . 3_645 . yes C(20) C(32) C(20) C(32) 152.6(5) . . 3_645 3_645 yes C(20) C(32) C(32) C(20) -120(1) . . 3_645 3_645 yes C(20) C(32) C(32) C(20) -2(3) . . 3_645 2_755 yes C(20) C(32) C(32) C(32) 40(1) . . 3_645 4_665 yes C(20) C(32) C(32) C(32) 40(1) . . 3_645 2_755 yes C(20) C(32) C(32) C(20) -120(1) . . 4_665 4_665 yes C(20) C(32) C(32) C(32) -161.3(3) . . 4_665 3_645 yes C(20) C(32) C(32) C(32) -161.3(3) . . 4_665 2_755 yes C(20) C(32) C(32) C(20) -0.5(6) . . 2_755 4_665 yes C(20) C(32) C(32) C(20) -142.0(8) . . 2_755 2_755 yes C(20) C(32) C(32) C(32) -161.0(4) . . 2_755 3_645 yes C(20) C(32) C(32) C(32) 19.0(4) . . 2_755 4_665 yes C(20) C(32) C(20) C(21) 10.4(7) . 4_665 4_665 4_665 yes C(20) C(32) C(20) C(22) -129.8(5) . 4_665 4_665 2_755 yes C(20) C(32) C(20) C(32) -153.1(5) . 4_665 4_665 2_755 yes C(20) C(32) C(32) C(20) 117(2) . 4_665 . 3_645 yes C(20) C(32) C(32) C(32) 161.3(3) . 4_665 . 3_645 yes C(20) C(32) C(32) C(32) 161.3(3) . 4_665 . 2_755 yes C(20) C(32) C(32) C(20) -0.5(6) . 4_665 3_645 3_645 yes C(20) C(32) C(32) C(20) 141.0(10) . 4_665 3_645 2_755 yes C(20) C(32) C(32) C(32) -19.5(5) . 4_665 3_645 . yes C(20) C(32) C(32) C(32) 160.5(5) . 4_665 3_645 2_755 yes C(20) C(32) C(32) C(20) 117(2) . 4_665 2_755 4_665 yes C(20) C(32) C(32) C(20) -2(3) . 4_665 2_755 2_755 yes C(20) C(32) C(32) C(32) -43(2) . 4_665 2_755 . yes C(20) C(32) C(32) C(32) -43(2) . 4_665 2_755 3_645 yes C(21) C(20) C(22) C(23) -1.7(7) . . 4_665 4_665 yes C(21) C(20) C(32) C(32) 119(1) . . . 3_645 yes C(21) C(20) C(32) C(32) 163.4(5) . . . 4_665 yes C(21) C(20) C(32) C(32) 149.2(5) . . . 2_755 yes C(21) C(20) C(32) C(32) -22.5(7) . . 4_665 . yes C(21) C(20) C(32) C(32) -8.1(9) . . 4_665 3_645 yes C(21) C(20) C(32) C(32) 24(2) . . 4_665 2_755 yes C(21) C(22) C(20) C(32) 5.8(5) . . 3_645 . yes C(21) C(22) C(20) C(32) -8.7(8) . . 3_645 3_645 yes C(21) C(22) C(23) C(25) 140.5(4) . . . 3_645 yes C(21) C(22) C(23) C(33) 8.7(8) . . . 3_645 yes C(21) C(22) C(23) C(35) -5.0(5) . . . . yes C(21) C(24) C(25) C(23) 1.2(6) . . . 4_665 yes C(21) C(24) C(25) C(26) 141.8(5) . . . . yes C(21) C(24) C(35) C(23) -9.2(7) . . . . yes C(21) C(24) C(35) C(33) -118(2) . . . 3_645 yes C(21) C(24) C(35) C(36) -164.1(6) . . . . yes C(21) C(24) C(35) C(37) -148.3(8) . . . . yes C(21) C(24) C(36) C(27) -130.8(6) . . . . yes C(21) C(24) C(36) C(33) 7.8(9) . . . 3_645 yes C(21) C(24) C(36) C(35) 21.7(9) . . . . yes C(21) C(24) C(36) C(37) -24(2) . . . . yes C(22) C(20) C(21) C(24) 2.1(7) . 3_645 3_645 3_645 yes C(22) C(20) C(32) C(32) -163.1(5) . 3_645 . 3_645 yes C(22) C(20) C(32) C(32) -116(2) . 3_645 . 4_665 yes C(22) C(20) C(32) C(32) -148.7(5) . 3_645 . 2_755 yes C(22) C(20) C(32) C(32) 23.3(7) . 3_645 3_645 . yes C(22) C(20) C(32) C(32) 9.1(8) . 3_645 3_645 4_665 yes C(22) C(20) C(32) C(32) -20(2) . 3_645 3_645 2_755 yes C(22) C(21) C(20) C(32) -5.5(5) . . . . yes C(22) C(21) C(20) C(32) 8.6(8) . . . 4_665 yes C(22) C(21) C(24) C(25) -141.8(4) . . . . yes C(22) C(21) C(24) C(35) 5.1(5) . . . . yes C(22) C(21) C(24) C(36) -8.2(7) . . . . yes C(22) C(23) C(25) C(24) -0.9(7) . . 3_645 3_645 yes C(22) C(23) C(25) C(26) -141.3(5) . . 3_645 3_645 yes C(22) C(23) C(33) C(35) -22.3(8) . . 3_645 . yes C(22) C(23) C(33) C(36) -9.0(9) . . 3_645 . yes C(22) C(23) C(33) C(37) 22(2) . . 3_645 . yes C(22) C(23) C(35) C(24) 9.1(7) . . . . yes C(22) C(23) C(35) C(33) 163.7(6) . . . 3_645 yes C(22) C(23) C(35) C(36) 117(2) . . . . yes C(22) C(23) C(35) C(37) 148.4(8) . . . . yes C(23) C(22) C(20) C(32) 145.5(5) . . 3_645 . yes C(23) C(22) C(20) C(32) 131.0(6) . . 3_645 3_645 yes C(23) C(22) C(21) C(24) 0.0(6) . . . . yes C(23) C(25) C(24) C(35) -131.9(6) . 3_645 3_645 3_645 yes C(23) C(25) C(24) C(36) -146.3(4) . 3_645 3_645 3_645 yes C(23) C(25) C(26) C(27) 143.2(4) . 3_645 3_645 3_645 yes C(23) C(25) C(26) C(31) 0.3(7) . 3_645 3_645 3_645 yes C(23) C(33) C(35) C(24) 119(2) . 3_645 . . yes C(23) C(33) C(35) C(36) 162.2(7) . 3_645 . . yes C(23) C(33) C(35) C(37) 160.0(7) . 3_645 . . yes C(23) C(33) C(36) C(24) 0.6(7) . 3_645 . . yes C(23) C(33) C(36) C(27) 142.0(6) . 3_645 . . yes C(23) C(33) C(36) C(35) -18.1(8) . 3_645 . . yes C(23) C(33) C(36) C(37) 158.8(9) . 3_645 . . yes C(23) C(33) C(37) C(27) -2(4) . 3_645 . . yes C(23) C(33) C(37) C(31) 119(1) . 3_645 . 3_645 yes C(23) C(33) C(37) C(35) -41(1) . 3_645 . . yes C(23) C(33) C(37) C(36) -43(2) . 3_645 . . yes C(23) C(35) C(24) C(25) 131.3(6) . . . . yes C(23) C(35) C(24) C(36) 154(1) . . . . yes C(23) C(35) C(33) C(36) -162.2(7) . . 3_645 . yes C(23) C(35) C(33) C(37) -160.0(7) . . 3_645 . yes C(23) C(35) C(36) C(24) -118(2) . . . . yes C(23) C(35) C(36) C(27) 0(4) . . . . yes C(23) C(35) C(36) C(33) 43(2) . . . 3_645 yes C(23) C(35) C(36) C(37) 41(2) . . . . yes C(23) C(35) C(37) C(27) -143.2(5) . . . . yes C(23) C(35) C(37) C(31) 0(1) . . . 3_645 yes C(23) C(35) C(37) C(33) 20.8(8) . . . 3_645 yes C(23) C(35) C(37) C(36) -162.3(8) . . . . yes C(24) C(21) C(20) C(32) -145.3(5) . . . . yes C(24) C(21) C(20) C(32) -131.2(6) . . . 4_665 yes C(24) C(25) C(23) C(33) 145.7(4) . . 4_665 . yes C(24) C(25) C(23) C(35) 131.0(6) . . 4_665 4_665 yes C(24) C(25) C(26) C(27) 0.4(7) . . . . yes C(24) C(25) C(26) C(31) -142.6(4) . . . . yes C(24) C(35) C(23) C(25) -130.5(7) . . . 3_645 yes C(24) C(35) C(23) C(33) -154(1) . . . 3_645 yes C(24) C(35) C(33) C(36) -42(2) . . 3_645 . yes C(24) C(35) C(33) C(37) -40(2) . . 3_645 . yes C(24) C(35) C(36) C(27) 118(1) . . . . yes C(24) C(35) C(36) C(33) 162.0(7) . . . 3_645 yes C(24) C(35) C(36) C(37) 159.8(7) . . . . yes C(24) C(35) C(37) C(27) -1(1) . . . . yes C(24) C(35) C(37) C(31) 142.2(7) . . . 3_645 yes C(24) C(35) C(37) C(33) 162.1(9) . . . 3_645 yes C(24) C(35) C(37) C(36) -20.9(8) . . . . yes C(24) C(36) C(27) C(26) -9.9(4) . . . . yes C(24) C(36) C(27) C(28) 129.1(6) . . . . yes C(24) C(36) C(27) C(37) 151.0(8) . . . . yes C(24) C(36) C(33) C(35) 18.7(8) . . 3_645 . yes C(24) C(36) C(33) C(37) -158.1(9) . . 3_645 . yes C(24) C(36) C(35) C(33) -162.0(7) . . . 3_645 yes C(24) C(36) C(35) C(37) -159.8(7) . . . . yes C(24) C(36) C(37) C(27) -118(1) . . . . yes C(24) C(36) C(37) C(31) 2(4) . . . 3_645 yes C(24) C(36) C(37) C(33) 45(2) . . . 3_645 yes C(24) C(36) C(37) C(35) 42(1) . . . . yes C(25) C(23) C(33) C(31) -10.1(5) . 4_665 . . yes C(25) C(23) C(33) C(35) -162.0(6) . 4_665 . 4_665 yes C(25) C(23) C(33) C(36) -148.7(5) . 4_665 . 4_665 yes C(25) C(23) C(33) C(37) -117(1) . 4_665 . 4_665 yes C(25) C(23) C(35) C(33) 24.1(8) . 4_665 4_665 . yes C(25) C(23) C(35) C(36) -22(2) . 4_665 4_665 4_665 yes C(25) C(23) C(35) C(37) 8(1) . 4_665 4_665 4_665 yes C(25) C(24) C(35) C(33) 22(2) . . . 3_645 yes C(25) C(24) C(35) C(36) -23.6(9) . . . . yes C(25) C(24) C(35) C(37) -7(1) . . . . yes C(25) C(24) C(36) C(27) 10.1(5) . . . . yes C(25) C(24) C(36) C(33) 148.7(5) . . . 3_645 yes C(25) C(24) C(36) C(35) 162.6(7) . . . . yes C(25) C(24) C(36) C(37) 116(1) . . . . yes C(25) C(26) C(27) C(28) -140.3(5) . . . . yes C(25) C(26) C(27) C(36) 5.2(6) . . . . yes C(25) C(26) C(27) C(37) -10.4(8) . . . . yes C(25) C(26) C(31) C(30) 140.5(5) . . . . yes C(25) C(26) C(31) C(33) -5.8(5) . . . . yes C(25) C(26) C(31) C(37) 9.5(8) . . . 4_665 yes C(26) C(25) C(23) C(33) 5.3(6) . . 4_665 . yes C(26) C(25) C(23) C(35) -9.4(8) . . 4_665 4_665 yes C(26) C(25) C(24) C(35) 8.6(9) . . . . yes C(26) C(25) C(24) C(36) -5.8(6) . . . . yes C(26) C(27) C(28) C(29) -0.2(7) . . . . yes C(26) C(27) C(28) C(30) 140.6(4) . . . 3_645 yes C(26) C(27) C(36) C(33) -148.8(5) . . . 3_645 yes C(26) C(27) C(36) C(35) -116(2) . . . . yes C(26) C(27) C(36) C(37) -160.9(7) . . . . yes C(26) C(27) C(37) C(31) -130.8(7) . . . 3_645 yes C(26) C(27) C(37) C(33) -19(2) . . . 3_645 yes C(26) C(27) C(37) C(35) 11(1) . . . . yes C(26) C(27) C(37) C(36) 25.6(8) . . . . yes C(26) C(31) C(30) C(28) -141.1(4) . . . 4_665 yes C(26) C(31) C(30) C(29) -0.3(7) . . . . yes C(26) C(31) C(33) C(35) 115(2) . . . 4_665 yes C(26) C(31) C(33) C(36) 148.1(5) . . . 4_665 yes C(26) C(31) C(33) C(37) 161.0(7) . . . 4_665 yes C(26) C(31) C(37) C(27) 131.5(7) . . 4_665 4_665 yes C(26) C(31) C(37) C(33) -25.4(9) . . 4_665 . yes C(26) C(31) C(37) C(35) -10(1) . . 4_665 4_665 yes C(26) C(31) C(37) C(36) 20(2) . . 4_665 4_665 yes C(27) C(26) C(31) C(30) 0.1(7) . . . . yes C(27) C(26) C(31) C(33) -146.2(4) . . . . yes C(27) C(26) C(31) C(37) -130.9(6) . . . 4_665 yes C(27) C(28) C(29) C(30) 0.0(7) . . . . yes C(27) C(28) C(29) C(34) 145.9(5) . . . . yes C(27) C(28) C(29) C(34) 131.7(6) . . . 4_665 yes C(27) C(28) C(30) C(29) -143.3(5) . . 3_645 3_645 yes C(27) C(28) C(30) C(31) 0.0(6) . . 3_645 3_645 yes C(27) C(36) C(24) C(35) -152.5(8) . . . . yes C(27) C(36) C(33) C(35) 160.0(9) . . 3_645 . yes C(27) C(36) C(33) C(37) -16.8(8) . . 3_645 . yes C(27) C(36) C(35) C(33) -43(2) . . . 3_645 yes C(27) C(36) C(35) C(37) -41(1) . . . . yes C(27) C(36) C(37) C(31) 120(2) . . . 3_645 yes C(27) C(36) C(37) C(33) 163.7(8) . . . 3_645 yes C(27) C(36) C(37) C(35) 161.5(7) . . . . yes C(27) C(37) C(31) C(30) -7.3(8) . . 3_645 3_645 yes C(27) C(37) C(31) C(33) 156(1) . . 3_645 3_645 yes C(27) C(37) C(33) C(35) 39(2) . . 3_645 . yes C(27) C(37) C(33) C(36) 41(2) . . 3_645 . yes C(27) C(37) C(35) C(33) -164.0(9) . . . 3_645 yes C(27) C(37) C(35) C(36) 19.1(8) . . . . yes C(27) C(37) C(36) C(33) -163.7(8) . . . 3_645 yes C(27) C(37) C(36) C(35) -161.5(7) . . . . yes C(28) C(27) C(26) C(31) 0.2(7) . . . . yes C(28) C(27) C(36) C(33) -9.8(8) . . . 3_645 yes C(28) C(27) C(36) C(35) 22(2) . . . . yes C(28) C(27) C(36) C(37) -21.9(8) . . . . yes C(28) C(27) C(37) C(31) 7.2(7) . . . 3_645 yes C(28) C(27) C(37) C(33) 119(2) . . . 3_645 yes C(28) C(27) C(37) C(35) 149.3(8) . . . . yes C(28) C(27) C(37) C(36) 163.7(6) . . . . yes C(28) C(29) C(30) C(31) 0.2(7) . . . . yes C(28) C(29) C(34) C(29) -9.1(7) . . . 3_645 yes C(28) C(29) C(34) C(34) -118(2) . . . 3_645 yes C(28) C(29) C(34) C(34) -162.9(5) . . . 4_665 yes C(28) C(29) C(34) C(34) -148.9(5) . . . 2_755 yes C(28) C(29) C(34) C(29) -130.4(5) . . 4_665 4_665 yes C(28) C(29) C(34) C(34) 23.2(7) . . 4_665 . yes C(28) C(29) C(34) C(34) 9.1(9) . . 4_665 3_645 yes C(28) C(29) C(34) C(34) -22(2) . . 4_665 2_755 yes C(28) C(30) C(29) C(34) -4.9(5) . 3_645 3_645 . yes C(28) C(30) C(29) C(34) 9.4(8) . 3_645 3_645 3_645 yes C(28) C(30) C(31) C(33) -8.9(7) . 3_645 3_645 3_645 yes C(28) C(30) C(31) C(37) 4.0(6) . 3_645 3_645 . yes C(29) C(28) C(27) C(36) -131.4(6) . . . . yes C(29) C(28) C(27) C(37) -144.8(5) . . . . yes C(29) C(28) C(30) C(31) 143.2(5) . . 3_645 3_645 yes C(29) C(30) C(31) C(33) 131.9(6) . . . . yes C(29) C(30) C(31) C(37) 144.8(5) . . . 4_665 yes C(29) C(34) C(29) C(30) 9.1(7) . . 3_645 3_645 yes C(29) C(34) C(29) C(34) -153.6(6) . . 3_645 3_645 yes C(29) C(34) C(34) C(29) 120(2) . . 3_645 3_645 yes C(29) C(34) C(34) C(29) 1(4) . . 3_645 2_755 yes C(29) C(34) C(34) C(34) -41(2) . . 3_645 4_665 yes C(29) C(34) C(34) C(34) -41(2) . . 3_645 2_755 yes C(29) C(34) C(34) C(29) 120(2) . . 4_665 4_665 yes C(29) C(34) C(34) C(34) 161.8(3) . . 4_665 3_645 yes C(29) C(34) C(34) C(34) 161.8(3) . . 4_665 2_755 yes C(29) C(34) C(34) C(29) 0.2(7) . . 2_755 4_665 yes C(29) C(34) C(34) C(29) 142.5(10) . . 2_755 2_755 yes C(29) C(34) C(34) C(34) 161.3(5) . . 2_755 3_645 yes C(29) C(34) C(34) C(34) -18.7(5) . . 2_755 4_665 yes C(29) C(34) C(29) C(30) 130.3(5) . 4_665 4_665 4_665 yes C(29) C(34) C(29) C(34) 153.8(6) . 4_665 4_665 2_755 yes C(29) C(34) C(34) C(29) -119(2) . 4_665 . 3_645 yes C(29) C(34) C(34) C(34) -161.8(3) . 4_665 . 3_645 yes C(29) C(34) C(34) C(34) -161.8(3) . 4_665 . 2_755 yes C(29) C(34) C(34) C(29) 0.2(7) . 4_665 3_645 3_645 yes C(29) C(34) C(34) C(29) -142.1(10) . 4_665 3_645 2_755 yes C(29) C(34) C(34) C(34) 18.9(5) . 4_665 3_645 . yes C(29) C(34) C(34) C(34) -161.1(5) . 4_665 3_645 2_755 yes C(29) C(34) C(34) C(29) -119(2) . 4_665 2_755 4_665 yes C(29) C(34) C(34) C(29) 1(4) . 4_665 2_755 2_755 yes C(29) C(34) C(34) C(34) 42(2) . 4_665 2_755 . yes C(29) C(34) C(34) C(34) 42(2) . 4_665 2_755 3_645 yes C(30) C(28) C(27) C(36) 9.4(7) . 4_665 4_665 4_665 yes C(30) C(28) C(27) C(37) -3.9(5) . 4_665 4_665 4_665 yes C(30) C(28) C(29) C(34) 5.0(5) . 4_665 4_665 4_665 yes C(30) C(28) C(29) C(34) -9.2(8) . 4_665 4_665 2_755 yes C(30) C(29) C(34) C(34) 21(2) . . . 3_645 yes C(30) C(29) C(34) C(34) -23.4(7) . . . 4_665 yes C(30) C(29) C(34) C(34) -9.5(9) . . . 2_755 yes C(30) C(29) C(34) C(34) 162.6(5) . . 4_665 . yes C(30) C(29) C(34) C(34) 148.6(6) . . 4_665 3_645 yes C(30) C(29) C(34) C(34) 117(2) . . 4_665 2_755 yes C(30) C(31) C(33) C(35) -24(2) . . . 4_665 yes C(30) C(31) C(33) C(36) 8.4(9) . . . 4_665 yes C(30) C(31) C(33) C(37) 21.3(8) . . . 4_665 yes C(30) C(31) C(37) C(33) -164.2(6) . . 4_665 . yes C(30) C(31) C(37) C(35) -149.0(8) . . 4_665 4_665 yes C(30) C(31) C(37) C(36) -118(2) . . 4_665 4_665 yes C(31) C(26) C(27) C(36) 145.6(4) . . . . yes C(31) C(26) C(27) C(37) 130.1(6) . . . . yes C(31) C(30) C(29) C(34) -131.4(6) . . . . yes C(31) C(30) C(29) C(34) -145.7(5) . . . 4_665 yes C(31) C(33) C(23) C(35) 151.9(8) . . 4_665 4_665 yes C(31) C(33) C(35) C(36) 44(2) . . 4_665 4_665 yes C(31) C(33) C(35) C(37) 42(1) . . 4_665 4_665 yes C(31) C(33) C(36) C(35) -159.2(9) . . 4_665 4_665 yes C(31) C(33) C(36) C(37) 17.6(8) . . 4_665 4_665 yes C(31) C(33) C(37) C(35) -160.9(7) . . 4_665 4_665 yes C(31) C(33) C(37) C(36) -163.1(8) . . 4_665 4_665 yes C(31) C(37) C(27) C(36) -156(1) . 4_665 4_665 4_665 yes C(31) C(37) C(33) C(35) 160.9(7) . 4_665 . 4_665 yes C(31) C(37) C(33) C(36) 163.1(8) . 4_665 . 4_665 yes C(31) C(37) C(35) C(33) -19.9(8) . 4_665 4_665 . yes C(31) C(37) C(35) C(36) 163.2(9) . 4_665 4_665 4_665 yes C(31) C(37) C(36) C(33) -42(2) . 4_665 4_665 . yes C(31) C(37) C(36) C(35) -40(2) . 4_665 4_665 4_665 yes C(32) C(20) C(32) C(20) 152.6(5) . . 4_665 4_665 yes C(32) C(20) C(32) C(20) -153.1(5) . 3_645 3_645 2_755 yes C(32) C(32) C(32) C(32) 180.0 . 3_645 4_665 2_755 yes C(32) C(32) C(32) C(32) 0.0 . 3_645 2_755 4_665 yes C(32) C(32) C(32) C(32) 180.0 . 4_665 3_645 2_755 yes C(32) C(32) C(32) C(32) 0.0 . 4_665 2_755 3_645 yes C(32) C(32) C(32) C(32) 0.0 . 2_755 3_645 4_665 yes C(32) C(32) C(32) C(32) 0.0 . 2_755 4_665 3_645 yes C(33) C(23) C(35) C(36) -46(2) . 4_665 4_665 4_665 yes C(33) C(23) C(35) C(37) -15.3(6) . 4_665 4_665 4_665 yes C(33) C(31) C(37) C(35) 15.2(6) . . 4_665 4_665 yes C(33) C(31) C(37) C(36) 46(2) . . 4_665 4_665 yes C(33) C(35) C(24) C(36) 45(2) . 4_665 4_665 4_665 yes C(33) C(35) C(36) C(37) -2.2(6) . 4_665 4_665 4_665 yes C(33) C(35) C(37) C(36) 176.9(9) . 4_665 4_665 4_665 yes C(33) C(36) C(24) C(35) -13.9(6) . 4_665 4_665 4_665 yes C(33) C(36) C(27) C(37) 12.1(6) . 4_665 4_665 4_665 yes C(33) C(36) C(35) C(37) 2.2(6) . 4_665 4_665 4_665 yes C(33) C(36) C(37) C(35) -2.2(6) . 4_665 4_665 4_665 yes C(33) C(37) C(27) C(36) -44(2) . 4_665 4_665 4_665 yes C(33) C(37) C(35) C(36) -176.9(9) . 4_665 4_665 4_665 yes C(33) C(37) C(36) C(35) 2.2(6) . 4_665 4_665 4_665 yes C(34) C(29) C(34) C(29) -153.6(6) . . 4_665 4_665 yes C(34) C(29) C(34) C(29) 153.8(6) . 3_645 3_645 2_755 yes C(34) C(34) C(34) C(34) 180.0 . 3_645 4_665 2_755 yes C(34) C(34) C(34) C(34) 0.0 . 3_645 2_755 4_665 yes C(34) C(34) C(34) C(34) 180.0 . 4_665 3_645 2_755 yes C(34) C(34) C(34) C(34) 0.0 . 4_665 2_755 3_645 yes C(34) C(34) C(34) C(34) 0.0 . 2_755 3_645 4_665 yes C(34) C(34) C(34) C(34) 0.0 . 2_755 4_665 3_645 yes C(35) C(23) C(33) C(36) 13.3(6) . . 3_645 . yes C(35) C(23) C(33) C(37) 44(1) . . 3_645 . yes C(35) C(24) C(36) C(37) -46(1) . . . . yes C(35) C(33) C(36) C(37) 176.8(9) . 3_645 . . yes C(35) C(33) C(37) C(36) -2.2(6) . 3_645 . . yes C(35) C(36) C(27) C(37) 44(1) . . . . yes C(35) C(36) C(33) C(37) -176.8(9) . . 3_645 . yes C(35) C(37) C(27) C(36) -14.4(6) . . . . yes C(35) C(37) C(33) C(36) 2.2(6) . . 3_645 . yes C(36) C(24) C(35) C(37) 15.8(6) . . . . yes C(36) C(33) C(35) C(37) -2.2(6) . 3_645 . . yes C(36) C(35) C(33) C(37) 2.2(6) . . 3_645 . yes C(36) C(35) C(33) C(37) 2.2(6) . . 3_645 . 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 Co(1) C(34) 2.586(7) . . ? Co(1) C(34) 2.586(7) . 2_755 ? Co(1) C(34) 2.586(7) . 3_645 ? Co(1) C(34) 2.586(7) . 4_665 ? Co(1) C(32) 2.679(8) . 1_554 ? Co(1) C(32) 2.679(8) . 2_754 ? Co(1) C(32) 2.679(8) . 3_644 ? Co(1) C(32) 2.679(8) . 4_664 ? Co(1) C(29) 3.461(5) . . ? Co(1) C(29) 3.461(5) . 2_755 ? Co(1) C(29) 3.461(5) . 3_645 ? Co(1) C(29) 3.461(5) . 4_665 ? Co(1) C(20) 3.546(5) . 1_554 ? Co(1) C(20) 3.546(5) . 2_754 ? Co(1) C(20) 3.546(5) . 3_644 ? Co(1) C(20) 3.546(5) . 4_664 ? N(1) C(34) 2.830(8) . . ? N(1) C(32) 2.855(8) . 1_554 ? N(1) C(29) 3.252(6) . 3_645 ? N(1) C(34) 3.25(1) . 3_645 ? N(1) C(32) 3.282(9) . 3_644 ? N(1) C(20) 3.288(6) . 3_644 ? N(1) C(34) 3.31(1) . 4_665 ? N(1) C(32) 3.33(1) . 4_664 ? N(1) C(29) 3.365(6) . . ? N(1) C(20) 3.404(6) . 1_554 ? C(1) C(20) 3.398(7) . 1_554 ? C(1) C(29) 3.424(7) . . ? C(1) C(32) 3.451(9) . 1_554 ? C(1) C(34) 3.487(9) . . ? C(1) C(21) 3.568(7) . 1_554 ? C(2) C(20) 3.373(7) . 1_554 ? C(2) C(29) 3.399(7) . . ? C(3) C(20) 3.287(6) . 1_554 ? C(3) C(29) 3.335(6) . . ? C(3) C(32) 3.472(9) . 4_664 ? C(3) C(34) 3.524(9) . 4_665 ? C(3) C(22) 3.583(7) . 4_664 ? C(15) C(37) 3.54(1) . 7_634 ? C(19) C(35) 3.413(9) . 7_634 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #===END