Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'JCS Dalton Transactions' loop_ _publ_author_name 'Shongwe, Musa S.' 'Al-Hatmi, Said K. M.' 'Marques, Helder M.' 'Mikuriya, Masahiro' 'Nukada, Ryoji' 'Smith, Rachel' _publ_contact_author_name 'Dr Musa S Shongwe' _publ_contact_author_address ; Department of Chemistry Sultan Qaboos University College of Science PO Box 36 Al-Khod 123 Muscat SULTANATE OF OMAN ; _publ_contact_author_email 'SHONGWE@SCIENCE.UCT.AC.ZA' _publ_section_title ; Complexes of cobalt(III) with phenolate-containing polydentate ligands and bovine serum apo-transferrin: towards creating spectroscopic models for cobalt(III)-tyrosinate interactions ; _publ_section_references ; ? ; data_1 _database_code_CSD 180730 #------------------------------------------------------------------------------ _audit_creation_date '?' _audit_creation_method ? _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Enraf-Nonius CAD4 diffractometer' _computing_cell_refinement 'Enraf-Nonius CAD4 diffractometer' _computing_data_reduction 'MolEN program package' _computing_structure_solution 'MolEN program package' _computing_structure_refinement 'MolEN program package' _computing_publication_material ? _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 641.23 _chemical_formula_analytical ? _chemical_formula_sum 'C23 H26 Cl4 Co N3 O6' _chemical_formula_moiety 'C5 H12 N +, C18 H14 Cl4 Co N2 O6 -' _chemical_formula_structural '(C5 H12 N) ((C9 H7 Cl2 N O3)2 Co)' _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.440(3) _cell_length_b 12.608(3) _cell_length_c 9.745(2) _cell_angle_alpha 98.75(1) _cell_angle_beta 95.45(1) _cell_angle_gamma 100.36(1) _cell_volume 1355.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.9 _cell_measurement_theta_max 12.0 #------------------------------------------------------------------------------ _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+x,+y,+z' 2 '-x,-y,-z' _exptl_crystal_description 'plate' _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.57 _exptl_crystal_density_meas 1.57 _exptl_crystal_density_method 'flotation in hexane-carbon tetrachloride' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 10.70 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.878 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0.0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 -5 3 -1 -5 -4 -6 0 -1 _diffrn_reflns_number 5555 _reflns_number_total 5051 _reflns_number_gt 3797 _reflns_threshold_expression 'I >3.0sigma(I)' _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.0 _diffrn_reflns_theta_max 26.0 _diffrn_reflns_reduction_process ? #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 0 46 0.002 0.002 'International_Tables_Vol_IV_Table_2.2B' 'H' 0 52 0.000 0.000 'International_Tables_Vol_IV_Table_2.2B' 'Cl' 0 8 0.132 0.159 'International_Tables_Vol_IV_Table_2.2B' 'Co' 0 2 0.299 0.973 'International_Tables_Vol_IV_Table_2.2B' 'N' 0 6 0.004 0.003 'International_Tables_Vol_IV_Table_2.2B' 'O' 0 12 0.008 0.006 'International_Tables_Vol_IV_Table_2.2B' #------------------------------------------------------------------------- _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.020|Fo|^2^ + 1.0]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3797 _refine_ls_number_parameters 337 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0630 _refine_ls_R_factor_obs 0.0337 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0352 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs ? _refine_ls_shift/esd_max 0.0 _refine_ls_shift/esd_mean 0.0 _refine_diff_density_min -0.112 _refine_diff_density_max 0.389 #------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags CoA Co 0.000 0.000 0.000 2.30(1) Uani 1.00 d . CoB Co 0.500 0.000 0.500 2.71(1) Uani 1.00 d . Cl1A Cl -0.10141(8) 0.33430(7) 0.0617(1) 4.63(2) Uani 1.00 d . Cl1B Cl 0.41156(9) -0.17941(8) 0.87610(9) 4.66(2) Uani 1.00 d . Cl2A Cl 0.3668(1) 0.5056(1) 0.0757(2) 7.30(3) Uani 1.00 d . Cl2B Cl 0.2957(1) -0.55638(9) 0.5043(2) 6.39(3) Uani 1.00 d . O1A O -0.0136(2) 0.1356(2) 0.1071(2) 3.00(4) Uani 1.00 d . O1B O 0.5108(2) -0.0894(2) 0.6407(2) 3.27(5) Uani 1.00 d . O2A O 0.0527(2) 0.0681(2) -0.1497(2) 2.82(4) Uani 1.00 d . O2B O 0.3361(2) -0.0637(2) 0.4430(2) 3.36(5) Uani 1.00 d . O3A O 0.2077(2) 0.0959(2) -0.2686(2) 4.38(6) Uani 1.00 d . O3B O 0.2153(2) -0.1446(2) 0.2490(3) 4.86(6) Uani 1.00 d . N1A N 0.1700(2) 0.0154(2) 0.0652(3) 2.73(5) Uani 1.00 d . N1B N 0.5333(2) -0.1076(2) 0.3510(3) 3.27(6) Uani 1.00 d . N2 N 0.0065(3) -0.1822(3) 0.3724(3) 4.81(7) Uani 1.00 d . C1A C 0.0722(3) 0.2211(3) 0.1104(3) 2.87(6) Uani 1.00 d . C1B C 0.4682(3) -0.1952(3) 0.6119(3) 2.89(6) Uani 1.00 d . C2B C 0.4126(3) -0.2520(3) 0.7093(3) 3.28(7) Uani 1.00 d . C2A C 0.0479(3) 0.3223(3) 0.0873(3) 3.34(7) Uani 1.00 d . C3B C 0.3619(3) -0.3621(3) 0.6791(4) 4.07(7) Uani 1.00 d . C3A C 0.1367(3) 0.4104(3) 0.0810(4) 4.12(8) Uani 1.00 d . C4A C 0.2544(3) 0.3977(3) 0.0986(4) 4.42(9) Uani 1.00 d . C4B C 0.3675(3) -0.4193(3) 0.5486(4) 4.22(8) Uani 1.00 d . C5A C 0.2837(3) 0.3026(3) 0.1296(4) 4.31(9) Uani 1.00 d . C5B C 0.4289(3) -0.3694(3) 0.4533(4) 3.96(8) Uani 1.00 d . C6A C 0.1943(3) 0.2153(3) 0.1388(3) 3.38(7) Uani 1.00 d . C6B C 0.4812(3) -0.2596(3) 0.4854(3) 3.28(7) Uani 1.00 d . C7A C 0.2180(3) 0.1103(3) 0.1781(3) 3.67(7) Uani 1.00 d . C7B C 0.5664(3) -0.2067(3) 0.3957(4) 3.73(7) Uani 1.00 d . C8B C 0.4242(3) -0.1336(3) 0.2457(3) 3.90(8) Uani 1.00 d . C8A C 0.2324(3) 0.0197(3) -0.0605(3) 3.10(6) Uani 1.00 d . C9B C 0.3166(3) -0.1136(3) 0.3164(3) 3.53(7) Uani 1.00 d . C9A C 0.1620(3) 0.0659(3) -0.1689(3) 2.93(6) Uani 1.00 d . C10 C -0.0436(4) -0.2978(4) 0.3135(4) 5.7(1) Uani 1.00 d . C11 C 0.0358(5) -0.3698(4) 0.3660(5) 6.6(1) Uani 1.00 d . C12 C 0.0568(4) -0.3492(3) 0.5238(4) 5.39(9) Uani 1.00 d . C13 C 0.1068(4) -0.2317(4) 0.5784(4) 4.84(9) Uani 1.00 d . C14 C 0.0272(4) -0.1608(4) 0.5272(4) 5.7(1) Uani 1.00 d . H(N1A) H 0.178 -0.051 0.100 3.6 Biso 1.00 calc S H(N1B) H 0.599 -0.070 0.311 4.3 Biso 1.00 calc S H(C3A) H 0.117 0.480 0.065 5.4 Biso 1.00 calc S H(C3B) H 0.324 -0.398 0.749 5.2 Biso 1.00 calc S H(C5B) H 0.435 -0.412 0.363 5.1 Biso 1.00 calc S H(C5A) H 0.367 0.296 0.145 5.5 Biso 1.00 calc S H(N2)1 H 0.082 -0.163 0.338 6.2 Biso 1.00 calc S H(N2)2 H -0.045 -0.137 0.340 6.2 Biso 1.00 calc S H(C7A)1 H 0.303 0.116 0.200 4.8 Biso 1.00 calc S H(C7B)1 H 0.570 -0.259 0.314 5.0 Biso 1.00 calc S H(C7B)2 H 0.646 -0.187 0.447 5.0 Biso 1.00 calc S H(C7A)2 H 0.182 0.098 0.261 4.8 Biso 1.00 calc S H(C8B)1 H 0.435 -0.089 0.174 5.1 Biso 1.00 calc S H(C8A)1 H 0.242 -0.053 -0.100 4.1 Biso 1.00 calc S H(C8B)2 H 0.411 -0.209 0.200 5.1 Biso 1.00 calc S H(C8A)2 H 0.311 0.064 -0.035 4.1 Biso 1.00 calc S H(C10)1 H -0.054 -0.309 0.213 7.3 Biso 1.00 calc S H(C10)2 H -0.122 -0.318 0.343 7.3 Biso 1.00 calc S H(C11)1 H 0.112 -0.354 0.330 8.4 Biso 1.00 calc S H(C11)2 H 0.002 -0.446 0.331 8.4 Biso 1.00 calc S H(C12)1 H 0.110 -0.394 0.556 6.8 Biso 1.00 calc S H(C12)2 H -0.018 -0.370 0.558 6.8 Biso 1.00 calc S H(C13)1 H 0.184 -0.212 0.548 6.2 Biso 1.00 calc S H(C13)2 H 0.118 -0.219 0.679 6.2 Biso 1.00 calc S H(C14)1 H -0.049 -0.176 0.563 7.5 Biso 1.00 calc S H(C14)2 H 0.061 -0.084 0.561 7.5 Biso 1.00 calc S 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 CoA 0.0235(2) 0.0392(3) 0.0300(2) 0.0122(2) 0.0036(2) 0.0157(2) CoB 0.0295(3) 0.0471(3) 0.0260(2) 0.0036(2) -0.0011(2) 0.0134(2) Cl1A 0.0498(4) 0.0566(4) 0.0781(6) 0.0228(3) 0.0063(4) 0.0253(4) Cl1B 0.0641(5) 0.0813(5) 0.0438(4) 0.0284(4) 0.0181(4) 0.0247(4) Cl2A 0.0758(7) 0.0773(7) 0.1099(9) -0.0254(6) 0.0210(6) 0.0132(7) Cl2B 0.0648(6) 0.0522(5) 0.1240(9) 0.0013(5) 0.0168(6) 0.0193(6) O1A 0.031(1) 0.041(1) 0.045(1) 0.0106(8) 0.0075(9) 0.0117(9) O1B 0.043(1) 0.052(1) 0.030(1) 0.006(1) -0.0032(9) 0.0173(9) O2A 0.0294(9) 0.051(1) 0.0349(9) 0.0150(8) 0.0059(8) 0.0221(8) O2B 0.031(1) 0.058(1) 0.036(1) 0.001(1) -0.0036(9) 0.0145(9) O3A 0.045(1) 0.083(2) 0.047(1) 0.015(1) 0.019(1) 0.031(1) O3B 0.049(1) 0.075(2) 0.052(1) -0.011(1) -0.023(1) 0.028(1) N1A 0.027(1) 0.046(1) 0.036(1) 0.0141(9) 0.003(1) 0.017(1) N1B 0.040(1) 0.054(1) 0.032(1) 0.005(1) 0.006(1) 0.014(1) N2 0.063(2) 0.063(2) 0.060(2) 0.014(1) -0.011(1) 0.032(1) C1A 0.038(1) 0.043(2) 0.029(1) 0.011(1) 0.005(1) 0.004(1) C1B 0.027(1) 0.049(2) 0.037(1) 0.010(1) -0.001(1) 0.020(1) C2B 0.033(1) 0.058(2) 0.042(2) 0.016(1) 0.006(1) 0.021(1) C2A 0.041(2) 0.047(2) 0.042(2) 0.012(1) 0.007(1) 0.010(1) C3B 0.037(2) 0.058(2) 0.070(2) 0.015(1) 0.013(1) 0.035(1) C3A 0.061(2) 0.046(2) 0.050(2) 0.008(2) 0.009(2) 0.010(2) C4A 0.052(2) 0.052(2) 0.055(2) -0.007(2) 0.011(2) 0.003(2) C4B 0.040(2) 0.050(2) 0.074(2) 0.010(1) 0.007(2) 0.021(2) C5A 0.037(2) 0.064(2) 0.056(2) 0.002(2) -0.000(2) 0.000(2) C5B 0.044(2) 0.055(2) 0.053(2) 0.014(2) 0.007(2) 0.010(2) C6A 0.034(1) 0.051(2) 0.041(2) 0.010(1) -0.002(1) 0.005(1) C6B 0.034(1) 0.052(2) 0.044(2) 0.014(1) 0.004(1) 0.018(1) C7A 0.035(1) 0.066(2) 0.039(2) 0.017(1) -0.005(1) 0.010(1) C7B 0.043(2) 0.057(2) 0.045(2) 0.014(1) 0.011(1) 0.013(1) C8B 0.062(2) 0.054(2) 0.029(1) 0.005(2) -0.006(2) 0.009(1) C8A 0.025(1) 0.054(2) 0.044(2) 0.013(1) 0.007(1) 0.017(1) C9B 0.045(2) 0.047(2) 0.039(1) -0.003(1) -0.008(1) 0.021(1) C9A 0.033(1) 0.045(2) 0.036(1) 0.009(1) 0.007(1) 0.013(1) C10 0.081(3) 0.079(3) 0.045(2) -0.014(2) -0.010(2) 0.018(2) C11 0.105(3) 0.047(2) 0.093(3) 0.007(2) 0.023(3) 0.004(2) C12 0.057(2) 0.073(2) 0.084(2) 0.013(2) 0.004(2) 0.046(2) C13 0.055(2) 0.088(2) 0.044(2) 0.012(2) -0.004(2) 0.028(2) C14 0.089(3) 0.075(2) 0.054(2) 0.035(2) 0.002(2) 0.002(2) #------------------------------------------------------------------------------ _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 CoA O1A 1.902(2) 1_555 1_555 ? CoA O2A 1.895(2) 1_555 1_555 ? CoA N1A 1.953(2) 1_555 1_555 ? CoB O1B 1.911(2) 1_555 1_555 ? CoB O2B 1.895(2) 1_555 1_555 ? CoB N1B 1.946(3) 1_555 1_555 ? Cl1A C2A 1.740(4) 1_555 1_555 ? Cl1B C2B 1.742(3) 1_555 1_555 ? Cl2A C4A 1.753(4) 1_555 1_555 ? Cl2B C4B 1.744(4) 1_555 1_555 ? O1A C1A 1.316(3) 1_555 1_555 ? O1B C1B 1.312(4) 1_555 1_555 ? O2A C9A 1.287(4) 1_555 1_555 ? O2B C9B 1.276(4) 1_555 1_555 ? O3A C9A 1.225(4) 1_555 1_555 ? O3B C9B 1.242(4) 1_555 1_555 ? N1A C7A 1.481(4) 1_555 1_555 ? N1A C8A 1.478(4) 1_555 1_555 ? N1B C7B 1.483(5) 1_555 1_555 ? N1B C8B 1.492(4) 1_555 1_555 ? N2 C10 1.471(5) 1_555 1_555 ? N2 C14 1.480(5) 1_555 1_555 ? C1A C2A 1.399(5) 1_555 1_555 ? C1A C6A 1.416(5) 1_555 1_555 ? C1B C2B 1.406(5) 1_555 1_555 ? C1B C6B 1.405(4) 1_555 1_555 ? C2B C3B 1.380(5) 1_555 1_555 ? C2A C3A 1.377(5) 1_555 1_555 ? C3B C4B 1.377(5) 1_555 1_555 ? C3A C4A 1.382(6) 1_555 1_555 ? C4A C5A 1.370(6) 1_555 1_555 ? C4B C5B 1.376(6) 1_555 1_555 ? C5A C6A 1.381(5) 1_555 1_555 ? C5B C6B 1.382(5) 1_555 1_555 ? C6A C7A 1.496(5) 1_555 1_555 ? C6B C7B 1.505(5) 1_555 1_555 ? C8B C9B 1.507(5) 1_555 1_555 ? C8A C9A 1.516(5) 1_555 1_555 ? C10 C11 1.503(7) 1_555 1_555 ? C11 C12 1.508(7) 1_555 1_555 ? C12 C13 1.485(5) 1_555 1_555 ? C13 C14 1.490(7) 1_555 1_555 ? #------------------------------------------------------------------------------ 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 O1A CoA O1A 180 1_555 1_555 2_555 ? O1A CoA O2A 92.4(1) 1_555 1_555 1_555 ? O1A CoA O2A 87.6(1) 1_555 1_555 2_555 ? O1A CoA N1A 94.3(1) 1_555 1_555 1_555 ? O1A CoA N1A 85.7(1) 1_555 1_555 2_555 ? O2A CoA O2A 180 1_555 1_555 2_555 ? O2A CoA N1A 85.6(1) 1_555 1_555 1_555 ? O2A CoA N1A 94.4(1) 1_555 1_555 2_555 ? N1A CoA N1A 180 1_555 1_555 2_555 ? O1B CoB O1B 180 1_555 1_555 2_656 ? O1B CoB O2B 92.0(1) 1_555 1_555 1_555 ? O1B CoB O2B 88.0(1) 1_555 1_555 2_656 ? O1B CoB N1B 94.7(1) 1_555 1_555 1_555 ? O1B CoB N1B 85.3(1) 1_555 1_555 2_656 ? O2B CoB O2B 180 1_555 1_555 2_656 ? O2B CoB N1B 86.2(1) 1_555 1_555 1_555 ? O2B CoB N1B 93.9(1) 1_555 1_555 2_656 ? N1B CoB N1B 180 1_555 1_555 2_656 ? CoA O1A C1A 118.0(2) 1_555 1_555 1_555 ? CoB O1B C1B 120.8(2) 1_555 1_555 1_555 ? CoA O2A C9A 114.6(2) 1_555 1_555 1_555 ? CoB O2B C9B 112.6(2) 1_555 1_555 1_555 ? CoA N1A C7A 114.0(2) 1_555 1_555 1_555 ? CoA N1A C8A 105.9(2) 1_555 1_555 1_555 ? C7A N1A C8A 112.8(2) 1_555 1_555 1_555 ? CoB N1B C7B 115.3(2) 1_555 1_555 1_555 ? CoB N1B C8B 105.1(2) 1_555 1_555 1_555 ? C7B N1B C8B 112.6(2) 1_555 1_555 1_555 ? C10 N2 C14 113.0(3) 1_555 1_555 1_555 ? O1A C1A C2A 122.1(3) 1_555 1_555 1_555 ? O1A C1A C6A 121.3(3) 1_555 1_555 1_555 ? C2A C1A C6A 116.6(3) 1_555 1_555 1_555 ? O1B C1B C2B 121.8(3) 1_555 1_555 1_555 ? O1B C1B C6B 122.3(3) 1_555 1_555 1_555 ? C2B C1B C6B 115.8(3) 1_555 1_555 1_555 ? Cl1B C2B C1B 117.8(2) 1_555 1_555 1_555 ? Cl1B C2B C3B 119.3(3) 1_555 1_555 1_555 ? C1B C2B C3B 122.9(3) 1_555 1_555 1_555 ? Cl1A C2A C1A 117.7(2) 1_555 1_555 1_555 ? Cl1A C2A C3A 119.6(3) 1_555 1_555 1_555 ? C1A C2A C3A 122.7(3) 1_555 1_555 1_555 ? C2B C3B C4B 118.6(3) 1_555 1_555 1_555 ? C2A C3A C4A 118.3(4) 1_555 1_555 1_555 ? Cl2A C4A C3A 118.3(3) 1_555 1_555 1_555 ? Cl2A C4A C5A 120.1(3) 1_555 1_555 1_555 ? C3A C4A C5A 121.5(3) 1_555 1_555 1_555 ? Cl2B C4B C3B 119.4(3) 1_555 1_555 1_555 ? Cl2B C4B C5B 120.0(3) 1_555 1_555 1_555 ? C3B C4B C5B 120.7(3) 1_555 1_555 1_555 ? C4A C5A C6A 119.9(3) 1_555 1_555 1_555 ? C4B C5B C6B 120.2(3) 1_555 1_555 1_555 ? C1A C6A C5A 120.7(3) 1_555 1_555 1_555 ? C1A C6A C7A 115.8(3) 1_555 1_555 1_555 ? C5A C6A C7A 123.6(3) 1_555 1_555 1_555 ? C1B C6B C5B 121.3(3) 1_555 1_555 1_555 ? C1B C6B C7B 116.7(3) 1_555 1_555 1_555 ? C5B C6B C7B 121.7(3) 1_555 1_555 1_555 ? N1A C7A C6A 112.2(3) 1_555 1_555 1_555 ? N1B C7B C6B 113.6(3) 1_555 1_555 1_555 ? N1B C8B C9B 109.9(3) 1_555 1_555 1_555 ? N1A C8A C9A 110.3(3) 1_555 1_555 1_555 ? O2B C9B O3B 123.8(3) 1_555 1_555 1_555 ? O2B C9B C8B 117.2(3) 1_555 1_555 1_555 ? O3B C9B C8B 119.0(3) 1_555 1_555 1_555 ? O2A C9A O3A 123.7(3) 1_555 1_555 1_555 ? O2A C9A C8A 115.4(3) 1_555 1_555 1_555 ? O3A C9A C8A 120.8(3) 1_555 1_555 1_555 ? N2 C10 C11 110.2(3) 1_555 1_555 1_555 ? C10 C11 C12 111.0(4) 1_555 1_555 1_555 ? C11 C12 C13 110.6(4) 1_555 1_555 1_555 ? C12 C13 C14 111.2(3) 1_555 1_555 1_555 ? N2 C14 C13 110.3(4) 1_555 1_555 1_555 ? #------------------------------------------------------------------------------ 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_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N2 H(N2)1 O3B 0.963(3) 1.819(3) 2.773(4) 170.4(2) 1_555 1_555 1_555 ? N2 H(N2)2 O2A 0.957(3) 2.164(2) 2.874(4) 130.0(2) 1_555 1_555 2_555 ? N2 H(N2)2 O3A 0.957(3) 2.101(3) 3.006(4) 157.2(2) 1_555 1_555 2_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_2 _database_code_CSD 180731 #------------------------------------------------------------------------------ _audit_creation_date '?' _audit_creation_method ? _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Enraf-Nonius CAD4 diffractometer' _computing_cell_refinement 'Enraf-Nonius CAD4 diffractometer' _computing_data_reduction 'MolEN program package' _computing_structure_solution 'MolEN program package' _computing_structure_refinement 'MolEN program package' _computing_publication_material ? _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 559.55 _chemical_formula_analytical ? _chemical_formula_sum 'C27 H38 Co N3 O6' _chemical_formula_moiety 'C5 H12 N +, C22 H26 Co N2 O6 -' _chemical_formula_structural '(C5 H12 N) ((C11 H13 N O3)2 Co)' _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.826(3) _cell_length_b 12.940(4) _cell_length_c 9.423(2) _cell_angle_alpha 102.00(1) _cell_angle_beta 95.71(2) _cell_angle_gamma 76.44(2) _cell_volume 1369.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 11.8 #------------------------------------------------------------------------------ _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+x,+y,+z' 2 '-x,-y,-z' _exptl_crystal_description 'plate' _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.36 _exptl_crystal_density_meas 1.35 _exptl_crystal_density_method 'flotation in hexane-carbon tetrachloride' _exptl_crystal_F_000 592 _exptl_absorpt_coefficient_mu 6.67 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.946 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0.0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 5 -5 2 3 -6 0 8 0 _diffrn_reflns_number 5434 _reflns_number_total 4762 _reflns_number_gt 3357 _reflns_threshold_expression 'I >3.0sigma(I)' _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.0 _diffrn_reflns_theta_max 25.5 _diffrn_reflns_reduction_process ? #-------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 0 54 0.002 0.002 'International_Tables_Vol_IV_Table_2.2B' 'H' 0 76 0.000 0.000 'International_Tables_Vol_IV_Table_2.2B' 'Co' 0 2 0.299 0.973 'International_Tables_Vol_IV_Table_2.2B' 'N' 0 6 0.004 0.003 'International_Tables_Vol_IV_Table_2.2B' 'O' 0 12 0.008 0.006 'International_Tables_Vol_IV_Table_2.2B' #----------------------------------------------------------------------- _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.020|Fo|^2^ + 1.0]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3357 _refine_ls_number_parameters 337 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_obs 0.0400 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0152 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs ? _refine_ls_shift/esd_max 0.0 _refine_ls_shift/esd_mean 0.0 _refine_diff_density_min -0.103 _refine_diff_density_max 0.386 #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags CoA Co 0.000 0.000 0.000 1.88(1) Uani 1.00 d . CoB Co 0.500 0.000 -0.500 1.92(1) Uani 1.00 d . O1B O 0.5150(2) 0.0990(2) -0.3222(3) 2.54(6) Uani 1.00 d . O1A O 0.0175(2) -0.1498(2) -0.0617(3) 2.57(6) Uani 1.00 d . O2B O 0.3434(2) 0.0705(2) -0.5328(3) 2.30(5) Uani 1.00 d . O2A O 0.0546(2) 0.0116(2) -0.1796(3) 2.59(6) Uani 1.00 d . O3B O 0.2280(2) 0.1537(2) -0.6940(3) 2.99(6) Uani 1.00 d . O3A O 0.2166(2) -0.0049(2) -0.2903(3) 3.43(6) Uani 1.00 d . N1B N 0.5390(3) 0.0910(3) -0.6210(3) 2.22(6) Uani 1.00 d . N1A N 0.1610(3) -0.0173(2) 0.0727(3) 2.17(6) Uani 1.00 d . N2 N 0.0993(3) 0.1540(3) -0.4490(4) 3.12(8) Uani 1.00 d . C1A C 0.0853(3) -0.2240(3) 0.0074(4) 2.23(8) Uani 1.00 d . C1B C 0.4741(3) 0.2044(3) -0.3176(4) 2.25(8) Uani 1.00 d . C2A C 0.0655(3) -0.3308(3) -0.0318(4) 2.55(8) Uani 1.00 d . C2B C 0.4112(4) 0.2692(3) -0.1994(4) 2.95(9) Uani 1.00 d . C3A C 0.1369(4) -0.4129(3) 0.0294(5) 2.99(9) Uani 1.00 d . C3B C 0.3710(4) 0.3789(4) -0.1972(5) 3.6(1) Uani 1.00 d . C4A C 0.2284(4) -0.3960(3) 0.1298(4) 2.97(9) Uani 1.00 d . C4B C 0.3884(4) 0.4289(3) -0.3078(5) 3.5(1) Uani 1.00 d . C5A C 0.2460(3) -0.2923(3) 0.1676(4) 2.74(9) Uani 1.00 d . C5B C 0.4536(4) 0.3638(3) -0.4215(5) 3.18(9) Uani 1.00 d . C6B C 0.4977(3) 0.2550(3) -0.4268(4) 2.53(8) Uani 1.00 d . C6A C 0.1757(3) -0.2051(3) 0.1119(4) 2.43(8) Uani 1.00 d . C7A C 0.1978(3) -0.0943(3) 0.1739(4) 2.41(8) Uani 1.00 d . C7B C 0.5803(3) 0.1864(3) -0.5384(4) 2.71(8) Uani 1.00 d . C8B C 0.4335(3) 0.1186(3) -0.7163(4) 2.73(8) Uani 1.00 d . C8A C 0.2341(3) -0.0469(3) -0.0542(4) 2.81(8) Uani 1.00 d . C9A C 0.1649(3) -0.0104(3) -0.1842(4) 2.46(8) Uani 1.00 d . C9B C 0.3256(3) 0.1157(3) -0.6441(4) 2.20(8) Uani 1.00 d . C10B C 0.3898(5) 0.2153(4) -0.0798(5) 5.0(1) Uani 1.00 d . C10A C -0.0332(4) -0.3514(4) -0.1375(5) 3.8(1) Uani 1.00 d . C11B C 0.3428(5) 0.5479(4) -0.2997(7) 5.5(1) Uani 1.00 d . C11A C 0.3059(5) -0.4866(4) 0.1960(5) 4.2(1) Uani 1.00 d . C12 C -0.0280(4) 0.1601(4) -0.4768(5) 3.8(1) Uani 1.00 d . C13 C -0.0827(4) 0.2573(4) -0.5422(6) 4.8(1) Uani 1.00 d . C14 C -0.0556(5) 0.3604(4) -0.4508(7) 5.5(1) Uani 1.00 d . C15 C 0.0734(5) 0.3503(4) -0.4181(6) 5.1(1) Uani 1.00 d . C16 C 0.1246(5) 0.2526(4) -0.3528(6) 4.6(1) Uani 1.00 d . H(N1A) H 0.168 0.054 0.123 3.0 Biso 1.00 calc S H(N1B) H 0.600 0.046 -0.681 3.0 Biso 1.00 calc S H(C3A) H 0.122 -0.485 0.001 4.0 Biso 1.00 calc S H(C3B) H 0.328 0.423 -0.115 4.6 Biso 1.00 calc S H(C5A) H 0.310 -0.279 0.235 3.6 Biso 1.00 calc S H(C5B) H 0.468 0.396 -0.499 4.2 Biso 1.00 calc S H(N2)1 H 0.134 0.092 -0.408 4.1 Biso 1.00 calc S H(N2)2 H 0.133 0.145 -0.540 4.1 Biso 1.00 calc S H(C7A)1 H 0.156 -0.065 0.261 3.2 Biso 1.00 calc S H(C7B)1 H 0.655 0.162 -0.490 3.6 Biso 1.00 calc S H(C7A)2 H 0.279 -0.100 0.200 3.2 Biso 1.00 calc S H(C7B)2 H 0.592 0.230 -0.605 3.6 Biso 1.00 calc S H(C8A)1 H 0.262 -0.125 -0.076 3.8 Biso 1.00 calc S H(C8B)1 H 0.427 0.189 -0.736 3.7 Biso 1.00 calc S H(C8A)2 H 0.301 -0.015 -0.033 3.8 Biso 1.00 calc S H(C8B)2 H 0.440 0.068 -0.807 3.7 Biso 1.00 calc S H(C10A)1 H -0.074 -0.286 -0.169 5.1 Biso 1.00 calc S H(C10B)1 H 0.424 0.139 -0.100 6.5 Biso 1.00 calc S H(C10B)2 H 0.308 0.224 -0.071 6.5 Biso 1.00 calc S H(C10A)2 H -0.005 -0.404 -0.221 5.1 Biso 1.00 calc S H(C10A)3 H -0.088 -0.378 -0.094 5.1 Biso 1.00 calc S H(C10B)3 H 0.422 0.246 0.012 6.5 Biso 1.00 calc S H(C11B)1 H 0.362 0.570 -0.384 7.2 Biso 1.00 calc S H(C11A)1 H 0.364 -0.460 0.262 5.7 Biso 1.00 calc S H(C11B)2 H 0.376 0.588 -0.215 7.2 Biso 1.00 calc S H(C11A)2 H 0.261 -0.518 0.248 5.7 Biso 1.00 calc S H(C11A)3 H 0.344 -0.543 0.122 5.7 Biso 1.00 calc S H(C11B)3 H 0.260 0.567 -0.294 7.2 Biso 1.00 calc S H(C12)1 H -0.042 0.095 -0.540 5.0 Biso 1.00 calc S H(C12)2 H -0.063 0.166 -0.387 5.0 Biso 1.00 calc S H(C13)1 H -0.165 0.264 -0.557 6.2 Biso 1.00 calc S H(C13)2 H -0.053 0.247 -0.638 6.2 Biso 1.00 calc S H(C14)1 H -0.093 0.375 -0.360 7.2 Biso 1.00 calc S H(C14)2 H -0.087 0.421 -0.498 7.2 Biso 1.00 calc S H(C15)1 H 0.088 0.415 -0.354 6.7 Biso 1.00 calc S H(C15)2 H 0.110 0.344 -0.508 6.7 Biso 1.00 calc S H(C16)1 H 0.092 0.262 -0.260 6.1 Biso 1.00 calc S H(C16)2 H 0.208 0.245 -0.335 6.1 Biso 1.00 calc S 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 CoA 0.0186(3) 0.0314(3) 0.0230(3) 0.0061(3) 0.0018(3) 0.0077(3) CoB 0.0201(3) 0.0324(3) 0.0208(3) 0.0034(3) 0.0026(3) 0.0078(3) O1B 0.036(1) 0.035(1) 0.024(1) -0.004(1) 0.001(1) 0.007(1) O1A 0.033(1) 0.029(1) 0.035(1) -0.006(1) -0.007(1) 0.006(1) O2B 0.021(1) 0.039(1) 0.029(1) -0.002(1) 0.005(1) 0.013(1) O2A 0.025(1) 0.049(1) 0.026(1) -0.007(1) 0.005(1) 0.012(1) O3B 0.026(1) 0.048(2) 0.038(1) -0.002(1) -0.005(1) 0.014(1) O3A 0.031(1) 0.065(2) 0.039(1) -0.003(1) 0.014(1) 0.021(1) N1B 0.024(1) 0.036(2) 0.026(1) -0.005(1) 0.008(1) 0.009(1) N1A 0.023(1) 0.033(1) 0.028(1) -0.008(1) 0.001(1) 0.007(1) N2 0.034(2) 0.043(2) 0.041(2) -0.002(1) 0.006(1) 0.011(1) C1A 0.025(2) 0.032(2) 0.027(2) -0.004(1) 0.005(1) 0.006(1) C1B 0.023(2) 0.033(2) 0.028(2) -0.005(1) -0.002(1) 0.005(1) C2A 0.033(2) 0.038(2) 0.028(2) -0.011(2) 0.005(2) 0.007(2) C2B 0.039(2) 0.041(2) 0.030(2) -0.005(2) 0.008(2) 0.003(2) C3A 0.042(2) 0.033(2) 0.040(2) -0.008(2) 0.006(2) 0.007(2) C3B 0.042(2) 0.046(2) 0.042(2) -0.002(2) 0.011(2) -0.003(2) C4A 0.038(2) 0.038(2) 0.035(2) -0.001(2) 0.005(2) 0.009(2) C4B 0.042(2) 0.035(2) 0.054(2) -0.003(2) 0.006(2) 0.006(2) C5A 0.028(2) 0.042(2) 0.033(2) -0.003(2) -0.002(2) 0.010(2) C5B 0.038(2) 0.041(2) 0.045(2) -0.010(2) 0.004(2) 0.013(2) C6B 0.026(2) 0.040(2) 0.031(2) -0.008(1) 0.003(2) 0.008(2) C6A 0.027(2) 0.038(2) 0.028(2) -0.004(2) 0.006(1) 0.008(1) C7A 0.024(2) 0.041(2) 0.027(2) -0.008(1) -0.002(1) 0.010(1) C7B 0.031(2) 0.040(2) 0.035(2) -0.012(2) 0.007(2) 0.008(2) C8B 0.034(2) 0.046(2) 0.028(2) -0.009(2) 0.003(2) 0.016(1) C8A 0.022(2) 0.051(2) 0.037(2) -0.005(2) 0.008(1) 0.015(2) C9A 0.028(2) 0.036(2) 0.031(2) -0.006(1) 0.004(2) 0.009(1) C9B 0.026(2) 0.029(2) 0.026(2) -0.004(1) -0.002(1) 0.004(1) C10B 0.087(3) 0.061(3) 0.038(2) -0.001(3) 0.029(2) 0.009(2) C10A 0.056(2) 0.044(2) 0.052(2) -0.023(2) -0.011(2) 0.016(2) C11B 0.076(4) 0.045(3) 0.086(4) 0.006(3) 0.024(3) 0.019(2) C11A 0.056(3) 0.044(2) 0.055(3) 0.002(2) -0.005(2) 0.015(2) C12 0.035(2) 0.058(2) 0.057(2) -0.011(2) 0.005(2) 0.025(2) C13 0.037(2) 0.076(3) 0.079(3) -0.010(2) -0.007(2) 0.043(2) C14 0.062(3) 0.053(3) 0.093(4) 0.012(3) 0.025(3) 0.029(2) C15 0.072(3) 0.048(3) 0.071(3) -0.014(2) 0.010(3) -0.000(3) C16 0.058(3) 0.065(3) 0.049(3) -0.014(2) -0.003(2) 0.001(2) #------------------------------------------------------------------------------ _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 CoA O1A 1.872(3) 1_555 1_555 ? CoA O2A 1.916(3) 1_555 1_555 ? CoA N1A 1.936(3) 1_555 1_555 ? CoB O1B 1.907(2) 1_555 1_555 ? CoB O2B 1.890(2) 1_555 1_555 ? CoB N1B 1.954(4) 1_555 1_555 ? O1B C1B 1.329(5) 1_555 1_555 ? O1A C1A 1.335(4) 1_555 1_555 ? O2B C9B 1.280(5) 1_555 1_555 ? O2A C9A 1.272(4) 1_555 1_555 ? O3B C9B 1.232(4) 1_555 1_555 ? O3A C9A 1.245(5) 1_555 1_555 ? N1B C7B 1.475(5) 1_555 1_555 ? N1B C8B 1.480(5) 1_555 1_555 ? N1A C7A 1.483(5) 1_555 1_555 ? N1A C8A 1.478(5) 1_555 1_555 ? N2 C12 1.488(6) 1_555 1_555 ? N2 C16 1.478(6) 1_555 1_555 ? C1A C2A 1.423(6) 1_555 1_555 ? C1A C6A 1.410(5) 1_555 1_555 ? C1B C2B 1.407(5) 1_555 1_555 ? C1B C6B 1.411(6) 1_555 1_555 ? C2A C3A 1.382(6) 1_555 1_555 ? C2A C10A 1.493(6) 1_555 1_555 ? C2B C3B 1.383(6) 1_555 1_555 ? C2B C10B 1.513(8) 1_555 1_555 ? C3A C4A 1.391(6) 1_555 1_555 ? C3B C4B 1.390(7) 1_555 1_555 ? C4A C5A 1.374(6) 1_555 1_555 ? C4A C11A 1.513(6) 1_555 1_555 ? C4B C5B 1.392(6) 1_555 1_555 ? C4B C11B 1.496(7) 1_555 1_555 ? C5A C6A 1.399(5) 1_555 1_555 ? C5B C6B 1.374(6) 1_555 1_555 ? C6B C7B 1.502(5) 1_555 1_555 ? C6A C7A 1.505(6) 1_555 1_555 ? C8B C9B 1.517(6) 1_555 1_555 ? C8A C9A 1.501(5) 1_555 1_555 ? C12 C13 1.497(7) 1_555 1_555 ? C13 C14 1.514(7) 1_555 1_555 ? C14 C15 1.506(8) 1_555 1_555 ? C15 C16 1.495(8) 1_555 1_555 ? #------------------------------------------------------------------------------ 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 O1A CoA O1A 180 1_555 1_555 2_555 ? O1A CoA O2A 90.8(1) 1_555 1_555 1_555 ? O1A CoA O2A 89.2(1) 1_555 1_555 2_555 ? O1A CoA N1A 91.6(1) 1_555 1_555 1_555 ? O1A CoA N1A 88.4(1) 1_555 1_555 2_555 ? O2A CoA O2A 180 1_555 1_555 2_555 ? O2A CoA N1A 86.2(1) 1_555 1_555 1_555 ? O2A CoA N1A 93.8(1) 1_555 1_555 2_555 ? N1A CoA N1A 180 1_555 1_555 2_555 ? O1B CoB O1B 180 1_555 1_555 2_654 ? O1B CoB O2B 91.9(1) 1_555 1_555 1_555 ? O1B CoB O2B 88.1(1) 1_555 1_555 2_654 ? O1B CoB N1B 94.6(1) 1_555 1_555 1_555 ? O1B CoB N1B 85.4(1) 1_555 1_555 2_654 ? O2B CoB O2B 180 1_555 1_555 2_654 ? O2B CoB N1B 86.0(1) 1_555 1_555 1_555 ? O2B CoB N1B 94.0(1) 1_555 1_555 2_654 ? N1B CoB N1B 180 1_555 1_555 2_654 ? CoB O1B C1B 119.3(2) 1_555 1_555 1_555 ? CoA O1A C1A 124.5(2) 1_555 1_555 1_555 ? CoB O2B C9B 114.0(2) 1_555 1_555 1_555 ? CoA O2A C9A 114.2(2) 1_555 1_555 1_555 ? CoB N1B C7B 114.2(2) 1_555 1_555 1_555 ? CoB N1B C8B 105.4(3) 1_555 1_555 1_555 ? C7B N1B C8B 113.6(3) 1_555 1_555 1_555 ? CoA N1A C7A 115.0(3) 1_555 1_555 1_555 ? CoA N1A C8A 107.6(2) 1_555 1_555 1_555 ? C7A N1A C8A 112.1(3) 1_555 1_555 1_555 ? C12 N2 C16 112.3(3) 1_555 1_555 1_555 ? O1A C1A C2A 116.6(3) 1_555 1_555 1_555 ? O1A C1A C6A 125.2(4) 1_555 1_555 1_555 ? C2A C1A C6A 118.2(3) 1_555 1_555 1_555 ? O1B C1B C2B 120.6(4) 1_555 1_555 1_555 ? O1B C1B C6B 120.9(3) 1_555 1_555 1_555 ? C2B C1B C6B 118.4(4) 1_555 1_555 1_555 ? C1A C2A C3A 119.6(4) 1_555 1_555 1_555 ? C1A C2A C10A 119.0(3) 1_555 1_555 1_555 ? C3A C2A C10A 121.5(4) 1_555 1_555 1_555 ? C1B C2B C3B 119.1(4) 1_555 1_555 1_555 ? C1B C2B C10B 118.3(4) 1_555 1_555 1_555 ? C3B C2B C10B 122.6(4) 1_555 1_555 1_555 ? C2A C3A C4A 122.8(4) 1_555 1_555 1_555 ? C2B C3B C4B 123.1(4) 1_555 1_555 1_555 ? C3A C4A C5A 117.0(4) 1_555 1_555 1_555 ? C3A C4A C11A 122.3(4) 1_555 1_555 1_555 ? C5A C4A C11A 120.7(4) 1_555 1_555 1_555 ? C3B C4B C5B 116.7(4) 1_555 1_555 1_555 ? C3B C4B C11B 120.8(4) 1_555 1_555 1_555 ? C5B C4B C11B 122.5(5) 1_555 1_555 1_555 ? C4A C5A C6A 123.1(4) 1_555 1_555 1_555 ? C4B C5B C6B 122.3(5) 1_555 1_555 1_555 ? C1B C6B C5B 120.2(4) 1_555 1_555 1_555 ? C1B C6B C7B 116.6(3) 1_555 1_555 1_555 ? C5B C6B C7B 123.0(4) 1_555 1_555 1_555 ? C1A C6A C5A 119.2(4) 1_555 1_555 1_555 ? C1A C6A C7A 123.4(3) 1_555 1_555 1_555 ? C5A C6A C7A 117.3(3) 1_555 1_555 1_555 ? N1A C7A C6A 113.4(3) 1_555 1_555 1_555 ? N1B C7B C6B 113.0(3) 1_555 1_555 1_555 ? N1B C8B C9B 110.5(3) 1_555 1_555 1_555 ? N1A C8A C9A 110.4(3) 1_555 1_555 1_555 ? O2A C9A O3A 123.6(4) 1_555 1_555 1_555 ? O2A C9A C8A 116.9(4) 1_555 1_555 1_555 ? O3A C9A C8A 119.6(3) 1_555 1_555 1_555 ? O2B C9B O3B 123.7(4) 1_555 1_555 1_555 ? O2B C9B C8B 116.0(3) 1_555 1_555 1_555 ? O3B C9B C8B 120.3(4) 1_555 1_555 1_555 ? N2 C12 C13 109.6(4) 1_555 1_555 1_555 ? C12 C13 C14 112.1(4) 1_555 1_555 1_555 ? C13 C14 C15 111.7(4) 1_555 1_555 1_555 ? C14 C15 C16 110.6(5) 1_555 1_555 1_555 ? N2 C16 C15 110.7(4) 1_555 1_555 1_555 ? #------------------------------------------------------------------------------ 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_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N2 H(N2)1 O3A 0.958(4) 1.876(3) 2.814(5) 165.7(2) 1_555 1_555 1_555 ? N2 H(N2)2 O3B 0.961(4) 1.951(3) 2.887(5) 164.2(2) 1_555 1_555 1_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #==END