# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef 'Co2Lb2.cif' #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2011-05-03 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #------------------ AUTHOR DETAILS -------------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'Rosa Pedrido' _publ_contact_author_address ; Departamento de Quimica Inorganica Facultade de Quamica Universidade de Santiago de Compostela Avenida das Ciencias s/n Campus Vida 15782 Santiago de Compostela A Corunha Espanha ; _publ_contact_author_email rosa.pedrido@usc.es _publ_contact_author_fax '+0034 981597525' _publ_contact_author_phone '+0034 981563100 Ext 14231' _publ_requested_category FM loop_ _publ_author_name 'Miguel Martinez-Calvo' 'Rosa Pedrido' 'Ana M. Gonzalez-Noya' 'Maria J. Romero' 'Magdalena Cwiklinska' 'Guillermo Zaragoza' 'Manuel R. Bermejo' #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_[Co2(Lb)2] _database_code_depnum_ccdc_archive 'CCDC 828824' #TrackingRef 'Co2Lb2.cif' _audit_creation_date 2011-05-03T13:23:15-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C26 H26 Co1 N6 O2 S2' _chemical_formula_sum 'C26 H26 Co N6 O2 S2' _chemical_formula_weight 577.58 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1069(5) _cell_length_b 10.9220(5) _cell_length_c 14.6964(9) _cell_angle_alpha 73.752(2) _cell_angle_beta 79.577(3) _cell_angle_gamma 65.667(2) _cell_volume 1275.13(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1810 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 26.19 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 598 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.874 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'BRUKER SADABS' _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 0.97 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'BRUKER APPEX-II CCD' _diffrn_measurement_method 'omega and phi scans' _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_av_unetI/netI 0.0264 _diffrn_reflns_number 42121 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 26.02 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 5017 _reflns_number_gt 4249 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'APPEX2 (BRUKER AXS, 2005)' _computing_cell_refinement 'APPEX2 (BRUKER AXS, 2005)' _computing_data_reduction 'APPEX2 (BRUKER AXS, 2005)' _computing_structure_solution 'SIR-97 (Giacovazzo et all, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.1634P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 5017 _refine_ls_number_parameters 346 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0416 _refine_ls_R_factor_gt 0.032 _refine_ls_wR_factor_ref 0.0829 _refine_ls_wR_factor_gt 0.0771 _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_restrained_S_all 1.04 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.721 _refine_diff_density_min -0.356 _refine_diff_density_rms 0.06 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.2342(3) 0.3827(3) 1.00482(19) 0.0374(6) Uani 1 1 d . . . H1A H -0.2228 0.4676 1.006 0.056 Uiso 1 1 calc R . . H1B H -0.3338 0.3791 1.042 0.056 Uiso 1 1 calc R . . H1C H -0.2389 0.3815 0.939 0.056 Uiso 1 1 calc R . . C2 C 0.0526(3) 0.2618(3) 1.00750(17) 0.0321(5) Uani 1 1 d . . . C3 C 0.1789(3) 0.1523(3) 1.05339(17) 0.0347(6) Uani 1 1 d . . . H3 H 0.1576 0.0848 1.1046 0.042 Uiso 1 1 calc R . . C4 C 0.3360(3) 0.1408(3) 1.02504(16) 0.0319(5) Uani 1 1 d . . . H4 H 0.4223 0.0665 1.058 0.038 Uiso 1 1 calc R . . C5 C 0.3693(3) 0.2365(2) 0.94907(16) 0.0272(5) Uani 1 1 d . . . C6 C 0.2431(3) 0.3425(2) 0.90102(17) 0.0314(5) Uani 1 1 d . . . H6 H 0.2649 0.4065 0.8472 0.038 Uiso 1 1 calc R . . C7 C 0.0831(3) 0.3566(2) 0.93083(17) 0.0320(5) Uani 1 1 d . . . H7 H -0.0036 0.4311 0.8984 0.038 Uiso 1 1 calc R . . C8 C 0.6075(3) 0.2184(2) 0.83363(15) 0.0233(5) Uani 1 1 d . . . C9 C 0.3212(2) 0.3224(2) 0.62995(16) 0.0246(5) Uani 1 1 d . . . H9A H 0.2944 0.2719 0.6928 0.037 Uiso 1 1 calc R . . H9B H 0.2753 0.306 0.5813 0.037 Uiso 1 1 calc R . . H9C H 0.2763 0.4214 0.6282 0.037 Uiso 1 1 calc R . . C10 C 0.5012(2) 0.2733(2) 0.61103(15) 0.0193(4) Uani 1 1 d . . . C11 C 0.5709(2) 0.2771(2) 0.51170(14) 0.0179(4) Uani 1 1 d . . . C12 C 0.4946(2) 0.3906(2) 0.44008(15) 0.0210(4) Uani 1 1 d . . . H12 H 0.3973 0.4623 0.4553 0.025 Uiso 1 1 calc R . . C13 C 0.5605(3) 0.3989(2) 0.34706(15) 0.0230(5) Uani 1 1 d . . . H13 H 0.5095 0.477 0.2986 0.028 Uiso 1 1 calc R . . C14 C 0.7007(3) 0.2935(2) 0.32474(15) 0.0218(4) Uani 1 1 d . . . H14 H 0.7466 0.3007 0.261 0.026 Uiso 1 1 calc R . . C15 C 0.7762(2) 0.1760(2) 0.39490(14) 0.0178(4) Uani 1 1 d . . . C16 C 0.7091(2) 0.1693(2) 0.48834(14) 0.0171(4) Uani 1 1 d . . . H16 H 0.7582 0.0903 0.5366 0.021 Uiso 1 1 calc R . . C17 C 1.0316(3) 0.1160(2) 0.28521(15) 0.0233(5) Uani 1 1 d . . . H17A H 1.1387 0.0419 0.2831 0.035 Uiso 1 1 calc R . . H17B H 1.042 0.1966 0.296 0.035 Uiso 1 1 calc R . . H17C H 0.9838 0.1413 0.2247 0.035 Uiso 1 1 calc R . . C18 C 0.9252(2) 0.0674(2) 0.36464(14) 0.0180(4) Uani 1 1 d . . . C19 C 0.9280(2) -0.2477(2) 0.49832(15) 0.0190(4) Uani 1 1 d . . . C20 C 0.7322(2) -0.2556(2) 0.64327(15) 0.0203(4) Uani 1 1 d . . . C21 C 0.7311(3) -0.3416(2) 0.73364(16) 0.0255(5) Uani 1 1 d . . . H21 H 0.8123 -0.432 0.7471 0.031 Uiso 1 1 calc R . . C22 C 0.6128(3) -0.2962(2) 0.80358(16) 0.0282(5) Uani 1 1 d . . . H22 H 0.6137 -0.3554 0.8649 0.034 Uiso 1 1 calc R . . C23 C 0.4925(3) -0.1645(2) 0.78503(15) 0.0239(5) Uani 1 1 d . . . C24 C 0.4929(3) -0.0787(2) 0.69524(15) 0.0224(4) Uani 1 1 d . . . H24 H 0.4115 0.0116 0.6821 0.027 Uiso 1 1 calc R . . C25 C 0.6115(2) -0.1238(2) 0.62431(15) 0.0215(4) Uani 1 1 d . . . H25 H 0.6101 -0.0647 0.5629 0.026 Uiso 1 1 calc R . . C26 C 0.2488(3) 0.0008(3) 0.84174(17) 0.0332(5) Uani 1 1 d . . . H26A H 0.2911 0.0737 0.8287 0.05 Uiso 1 1 calc R . . H26B H 0.1715 0.0083 0.8977 0.05 Uiso 1 1 calc R . . H26C H 0.1944 0.0107 0.7868 0.05 Uiso 1 1 calc R . . N1 N 0.5334(2) 0.2225(2) 0.92277(14) 0.0282(4) Uani 1 1 d . . . H1N H 0.589(3) 0.195(3) 0.9635(19) 0.029(7) Uiso 1 1 d . . . N2 N 0.5202(2) 0.22900(18) 0.76885(12) 0.0220(4) Uani 1 1 d . . . N3 N 0.5985(2) 0.23179(17) 0.67757(12) 0.0188(4) Uani 1 1 d . . . N4 N 0.9723(2) -0.06493(17) 0.39817(12) 0.0173(3) Uani 1 1 d . . . N5 N 0.8780(2) -0.11314(17) 0.47470(12) 0.0188(4) Uani 1 1 d . . . N6 N 0.8555(2) -0.31100(19) 0.57495(13) 0.0218(4) Uani 1 1 d . . . H6N H 0.894(3) -0.394(3) 0.5850(17) 0.025(6) Uiso 1 1 d . . . O1 O -0.0996(2) 0.26664(19) 1.04456(13) 0.0413(4) Uani 1 1 d . . . O2 O 0.37895(19) -0.13092(17) 0.85915(11) 0.0311(4) Uani 1 1 d . . . S1 S 0.80947(7) 0.20308(6) 0.81923(4) 0.02913(14) Uani 1 1 d . . . S2 S 1.08461(6) -0.36495(5) 0.43956(4) 0.02579(14) Uani 1 1 d . . . Co1 Co 0.83565(3) 0.20473(3) 0.66249(2) 0.01945(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0241(12) 0.0392(14) 0.0468(16) -0.0166(12) 0.0015(11) -0.0072(11) C2 0.0285(13) 0.0382(13) 0.0282(12) -0.0136(10) 0.0077(10) -0.0115(11) C3 0.0339(14) 0.0370(13) 0.0248(12) -0.0062(10) 0.0057(10) -0.0092(11) C4 0.0296(13) 0.0359(13) 0.0236(12) -0.0098(10) 0.0028(10) -0.0062(10) C5 0.0249(12) 0.0339(12) 0.0228(11) -0.0140(10) 0.0042(9) -0.0087(10) C6 0.0277(12) 0.0333(12) 0.0283(12) -0.0101(10) 0.0041(10) -0.0073(10) C7 0.0282(13) 0.0323(12) 0.0305(13) -0.0090(10) -0.0026(10) -0.0055(10) C8 0.0195(11) 0.0232(11) 0.0244(11) -0.0092(9) 0.0015(9) -0.0043(9) C9 0.0146(10) 0.0308(12) 0.0262(12) -0.0076(9) 0.0010(8) -0.0069(9) C10 0.0172(10) 0.0167(10) 0.0244(11) -0.0072(8) 0.0016(8) -0.0066(8) C11 0.0169(10) 0.0184(10) 0.0222(11) -0.0077(8) 0.0000(8) -0.0091(8) C12 0.0151(10) 0.0177(10) 0.0289(11) -0.0082(9) -0.0015(8) -0.0032(8) C13 0.0240(11) 0.0179(10) 0.0236(11) -0.0012(8) -0.0056(9) -0.0053(9) C14 0.0230(11) 0.0227(10) 0.0199(11) -0.0065(8) 0.0022(8) -0.0096(9) C15 0.0164(10) 0.0168(9) 0.0226(11) -0.0069(8) -0.0012(8) -0.0072(8) C16 0.0166(10) 0.0167(9) 0.0200(10) -0.0052(8) -0.0019(8) -0.0074(8) C17 0.0216(11) 0.0239(11) 0.0250(11) -0.0076(9) 0.0028(9) -0.0098(9) C18 0.0174(10) 0.0202(10) 0.0191(10) -0.0084(8) -0.0014(8) -0.0074(8) C19 0.0157(10) 0.0192(10) 0.0241(11) -0.0085(8) -0.0014(8) -0.0063(8) C20 0.0180(10) 0.0213(10) 0.0242(11) -0.0069(8) 0.0007(8) -0.0099(9) C21 0.0214(11) 0.0215(11) 0.0303(12) -0.0024(9) -0.0025(9) -0.0071(9) C22 0.0257(12) 0.0312(12) 0.0233(12) 0.0019(9) -0.0019(9) -0.0119(10) C23 0.0199(11) 0.0297(11) 0.0253(11) -0.0080(9) 0.0024(9) -0.0131(9) C24 0.0188(10) 0.0211(10) 0.0273(12) -0.0062(9) 0.0009(9) -0.0082(9) C25 0.0206(11) 0.0220(10) 0.0228(11) -0.0035(8) -0.0012(8) -0.0104(9) C26 0.0230(12) 0.0410(14) 0.0312(13) -0.0129(11) 0.0024(10) -0.0068(11) N1 0.0217(10) 0.0407(12) 0.0198(10) -0.0101(9) -0.0001(8) -0.0082(9) N2 0.0180(9) 0.0274(9) 0.0199(9) -0.0089(7) 0.0046(7) -0.0082(7) N3 0.0175(9) 0.0189(8) 0.0197(9) -0.0083(7) 0.0029(7) -0.0060(7) N4 0.0156(8) 0.0197(8) 0.0182(9) -0.0068(7) 0.0008(7) -0.0077(7) N5 0.0171(9) 0.0188(8) 0.0201(9) -0.0061(7) 0.0034(7) -0.0074(7) N6 0.0217(9) 0.0137(9) 0.0282(10) -0.0050(7) 0.0022(8) -0.0065(8) O1 0.0263(9) 0.0465(11) 0.0407(10) -0.0042(8) 0.0059(8) -0.0108(8) O2 0.0237(8) 0.0383(9) 0.0244(8) -0.0048(7) 0.0059(6) -0.0098(7) S1 0.0188(3) 0.0442(3) 0.0263(3) -0.0168(3) 0.0011(2) -0.0094(2) S2 0.0170(3) 0.0179(3) 0.0418(3) -0.0127(2) 0.0079(2) -0.0064(2) Co1 0.01384(15) 0.02074(15) 0.02362(16) -0.00986(11) 0.00233(11) -0.00491(11) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.419(3) . ? C1 H1A 0.98 . ? C1 H1B 0.98 . ? C1 H1C 0.98 . ? C2 C7 1.375(3) . ? C2 C3 1.380(3) . ? C2 O1 1.380(3) . ? C3 C4 1.379(3) . ? C3 H3 0.95 . ? C4 C5 1.384(3) . ? C4 H4 0.95 . ? C5 C6 1.378(3) . ? C5 N1 1.429(3) . ? C6 C7 1.400(3) . ? C6 H6 0.95 . ? C7 H7 0.95 . ? C8 N2 1.299(3) . ? C8 N1 1.364(3) . ? C8 S1 1.755(2) . ? C9 C10 1.499(3) . ? C9 H9A 0.98 . ? C9 H9B 0.98 . ? C9 H9C 0.98 . ? C10 N3 1.296(3) . ? C10 C11 1.479(3) . ? C11 C16 1.392(3) . ? C11 C12 1.397(3) . ? C12 C13 1.384(3) . ? C12 H12 0.95 . ? C13 C14 1.383(3) . ? C13 H13 0.95 . ? C14 C15 1.405(3) . ? C14 H14 0.95 . ? C15 C16 1.393(3) . ? C15 C18 1.482(3) . ? C16 H16 0.95 . ? C17 C18 1.501(3) . ? C17 H17A 0.98 . ? C17 H17B 0.98 . ? C17 H17C 0.98 . ? C18 N4 1.297(3) . ? C19 N5 1.307(3) . ? C19 N6 1.362(3) . ? C19 S2 1.757(2) . ? C20 C25 1.393(3) . ? C20 C21 1.397(3) . ? C20 N6 1.417(3) . ? C21 C22 1.381(3) . ? C21 H21 0.95 . ? C22 C23 1.390(3) . ? C22 H22 0.95 . ? C23 O2 1.376(3) . ? C23 C24 1.389(3) . ? C24 C25 1.392(3) . ? C24 H24 0.95 . ? C25 H25 0.95 . ? C26 O2 1.428(3) . ? C26 H26A 0.98 . ? C26 H26B 0.98 . ? C26 H26C 0.98 . ? N1 H1N 0.77(3) . ? N2 N3 1.399(2) . ? N3 Co1 2.0345(17) . ? N4 N5 1.404(2) . ? N4 Co1 2.0451(16) 2_756 ? N6 H6N 0.81(3) . ? S1 Co1 2.2683(6) . ? S2 Co1 2.2413(6) 2_756 ? Co1 N4 2.0451(16) 2_756 ? Co1 S2 2.2413(6) 2_756 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C7 C2 C3 120.2(2) . . ? C7 C2 O1 124.7(2) . . ? C3 C2 O1 115.2(2) . . ? C2 C3 C4 120.1(2) . . ? C2 C3 H3 120 . . ? C4 C3 H3 120 . . ? C3 C4 C5 120.6(2) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C6 C5 C4 119.0(2) . . ? C6 C5 N1 121.9(2) . . ? C4 C5 N1 119.0(2) . . ? C5 C6 C7 120.6(2) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 . . ? C2 C7 C6 119.4(2) . . ? C2 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? N2 C8 N1 116.6(2) . . ? N2 C8 S1 127.43(16) . . ? N1 C8 S1 115.96(17) . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N3 C10 C11 118.44(18) . . ? N3 C10 C9 122.90(19) . . ? C11 C10 C9 118.62(18) . . ? C16 C11 C12 119.63(19) . . ? C16 C11 C10 121.31(18) . . ? C12 C11 C10 119.05(18) . . ? C13 C12 C11 120.19(18) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C14 C13 C12 119.88(19) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 120.97(19) . . ? C13 C14 H14 119.5 . . ? C15 C14 H14 119.5 . . ? C16 C15 C14 118.52(18) . . ? C16 C15 C18 124.04(18) . . ? C14 C15 C18 117.43(18) . . ? C11 C16 C15 120.72(18) . . ? C11 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N4 C18 C15 127.21(18) . . ? N4 C18 C17 116.52(18) . . ? C15 C18 C17 116.26(17) . . ? N5 C19 N6 120.30(18) . . ? N5 C19 S2 126.85(16) . . ? N6 C19 S2 112.84(15) . . ? C25 C20 C21 119.14(19) . . ? C25 C20 N6 123.87(19) . . ? C21 C20 N6 116.96(19) . . ? C22 C21 C20 120.5(2) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 120.5(2) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? O2 C23 C24 125.1(2) . . ? O2 C23 C22 115.73(19) . . ? C24 C23 C22 119.2(2) . . ? C23 C24 C25 120.6(2) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C24 C25 C20 120.0(2) . . ? C24 C25 H25 120 . . ? C20 C25 H25 120 . . ? O2 C26 H26A 109.5 . . ? O2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C8 N1 C5 124.8(2) . . ? C8 N1 H1N 116(2) . . ? C5 N1 H1N 117(2) . . ? C8 N2 N3 114.61(17) . . ? C10 N3 N2 113.63(17) . . ? C10 N3 Co1 127.69(14) . . ? N2 N3 Co1 117.72(13) . . ? C18 N4 N5 117.77(16) . . ? C18 N4 Co1 122.95(14) . 2_756 ? N5 N4 Co1 119.06(12) . 2_756 ? C19 N5 N4 113.09(16) . . ? C19 N6 C20 130.64(18) . . ? C19 N6 H6N 114.1(18) . . ? C20 N6 H6N 115.1(17) . . ? C2 O1 C1 117.60(19) . . ? C23 O2 C26 117.56(17) . . ? C8 S1 Co1 93.62(7) . . ? C19 S2 Co1 95.07(7) . 2_756 ? N3 Co1 N4 128.76(7) . 2_756 ? N3 Co1 S2 119.61(5) . 2_756 ? N4 Co1 S2 85.59(5) 2_756 2_756 ? N3 Co1 S1 86.44(5) . . ? N4 Co1 S1 122.88(5) 2_756 . ? S2 Co1 S1 117.33(2) 2_756 . ? 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 C7 C2 C3 C4 2.8(4) . . . . ? O1 C2 C3 C4 -177.1(2) . . . . ? C2 C3 C4 C5 -1.6(4) . . . . ? C3 C4 C5 C6 -1.0(4) . . . . ? C3 C4 C5 N1 179.0(2) . . . . ? C4 C5 C6 C7 2.5(4) . . . . ? N1 C5 C6 C7 -177.4(2) . . . . ? C3 C2 C7 C6 -1.3(4) . . . . ? O1 C2 C7 C6 178.6(2) . . . . ? C5 C6 C7 C2 -1.4(4) . . . . ? N3 C10 C11 C16 43.4(3) . . . . ? C9 C10 C11 C16 -138.7(2) . . . . ? N3 C10 C11 C12 -137.4(2) . . . . ? C9 C10 C11 C12 40.5(3) . . . . ? C16 C11 C12 C13 -3.1(3) . . . . ? C10 C11 C12 C13 177.72(18) . . . . ? C11 C12 C13 C14 1.0(3) . . . . ? C12 C13 C14 C15 1.3(3) . . . . ? C13 C14 C15 C16 -1.7(3) . . . . ? C13 C14 C15 C18 179.44(19) . . . . ? C12 C11 C16 C15 2.7(3) . . . . ? C10 C11 C16 C15 -178.08(18) . . . . ? C14 C15 C16 C11 -0.4(3) . . . . ? C18 C15 C16 C11 178.43(18) . . . . ? C16 C15 C18 N4 35.6(3) . . . . ? C14 C15 C18 N4 -145.6(2) . . . . ? C16 C15 C18 C17 -145.5(2) . . . . ? C14 C15 C18 C17 33.3(3) . . . . ? C25 C20 C21 C22 -0.6(3) . . . . ? N6 C20 C21 C22 -178.7(2) . . . . ? C20 C21 C22 C23 0.3(3) . . . . ? C21 C22 C23 O2 178.7(2) . . . . ? C21 C22 C23 C24 -0.2(3) . . . . ? O2 C23 C24 C25 -178.5(2) . . . . ? C22 C23 C24 C25 0.3(3) . . . . ? C23 C24 C25 C20 -0.6(3) . . . . ? C21 C20 C25 C24 0.7(3) . . . . ? N6 C20 C25 C24 178.64(19) . . . . ? N2 C8 N1 C5 0.4(3) . . . . ? S1 C8 N1 C5 179.11(18) . . . . ? C6 C5 N1 C8 -53.6(3) . . . . ? C4 C5 N1 C8 126.5(2) . . . . ? N1 C8 N2 N3 176.74(17) . . . . ? S1 C8 N2 N3 -1.8(3) . . . . ? C11 C10 N3 N2 -178.46(16) . . . . ? C9 C10 N3 N2 3.8(3) . . . . ? C11 C10 N3 Co1 13.1(3) . . . . ? C9 C10 N3 Co1 -164.61(15) . . . . ? C8 N2 N3 C10 -165.18(18) . . . . ? C8 N2 N3 Co1 4.5(2) . . . . ? C15 C18 N4 N5 -3.3(3) . . . . ? C17 C18 N4 N5 177.83(16) . . . . ? C15 C18 N4 Co1 171.23(15) . . . 2_756 ? C17 C18 N4 Co1 -7.6(3) . . . 2_756 ? N6 C19 N5 N4 175.97(17) . . . . ? S2 C19 N5 N4 -5.0(3) . . . . ? C18 N4 N5 C19 174.83(18) . . . . ? Co1 N4 N5 C19 0.1(2) 2_756 . . . ? N5 C19 N6 C20 -4.6(3) . . . . ? S2 C19 N6 C20 176.31(18) . . . . ? C25 C20 N6 C19 30.1(3) . . . . ? C21 C20 N6 C19 -151.9(2) . . . . ? C7 C2 O1 C1 -4.5(4) . . . . ? C3 C2 O1 C1 175.3(2) . . . . ? C24 C23 O2 C26 1.9(3) . . . . ? C22 C23 O2 C26 -177.0(2) . . . . ? N2 C8 S1 Co1 -1.3(2) . . . . ? N1 C8 S1 Co1 -179.83(16) . . . . ? N5 C19 S2 Co1 6.48(19) . . . 2_756 ? N6 C19 S2 Co1 -174.44(14) . . . 2_756 ? C10 N3 Co1 N4 -65.94(19) . . . 2_756 ? N2 N3 Co1 N4 126.05(13) . . . 2_756 ? C10 N3 Co1 S2 44.13(18) . . . 2_756 ? N2 N3 Co1 S2 -123.89(12) . . . 2_756 ? C10 N3 Co1 S1 163.71(17) . . . . ? N2 N3 Co1 S1 -4.31(13) . . . . ? C8 S1 Co1 N3 2.55(9) . . . . ? C8 S1 Co1 N4 -132.42(9) . . . 2_756 ? C8 S1 Co1 S2 124.22(7) . . . 2_756 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1N O2 0.77(3) 2.54(3) 3.222(3) 149(3) 2_657 N6 H6N S2 0.81(3) 2.68(3) 3.4146(19) 152(2) 2_746 # END of CIF