Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_FeR-TAAE _database_code_CSD 158411 _journal_coden_Cambridge 182 #------------------------------------------------------------------------------ loop_ _publ_author_name 'Kenji Matsumoto' 'Tomohiro Ozawa' 'Koichiro Jitsukawa' 'Hisahiko Einaga' 'Hideki Masuda' _publ_contact_author_name 'Hideki Masuda' _publ_contact_author_adress ; Department of Applied Chemistry Faculty of Engineering Nagoya Institute of Technology Showa-ku, Nagoya 466 - 8555 Japan ; _publ_contact_author_email 'masuda@ach.nitech.ac.jp' #------------------------------------------------------------------------------ _publ_requested_journal 'Chemical Communications' #------------------------------------------------------------------------------ _publ_section_title ; A Structural Model of the Ferrichrome Type Siderophore: Chiral Preference Induced by Intramolecular Hydrogen Bonding Networks in Ferric Trihydroxamate. ; #------------------------------------------------------------------------------ _audit_creation_date 'Thu Nov 24 20:10:53 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution sir92 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 586.40 _chemical_formula_analytical ? _chemical_formula_sum 'C21 H36 Fe N7 O9 ' _chemical_formula_moiety 'C21 H36 Fe N7 O9 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 17.237(3) _cell_length_b 17.2371 _cell_length_c 19.432(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5773(1) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.8 _cell_measurement_theta_max 14.9 #------------------------------------------------------------------------------ _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41 21 2' _symmetry_Int_Tables_number 92 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y,1/2+z' '1/2-y,1/2+x,1/4+z' '1/2+y,1/2-x,3/4+z' ' +y, +x, -z' ' -y, -x,1/2-z' '1/2-x,1/2+y,1/4-z' '1/2+x,1/2-y,3/4-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2472.00 _exptl_absorpt_coefficient_mu 4.694 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.654 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.47 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -2 -3 0 -3 -4 -3 0 -4 _diffrn_reflns_number 5038 _reflns_number_total 2519 _reflns_number_observed 1585 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 10.17 _diffrn_reflns_av_sigmaI/netI 0.149 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 60.05 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00580 _diffrn_orient_matrix_UB_12 0.01585 _diffrn_orient_matrix_UB_13 -0.04923 _diffrn_orient_matrix_UB_21 0.04625 _diffrn_orient_matrix_UB_22 -0.03465 _diffrn_orient_matrix_UB_23 -0.00449 _diffrn_orient_matrix_UB_31 -0.03453 _diffrn_orient_matrix_UB_32 -0.04375 _diffrn_orient_matrix_UB_33 -0.01429 #------------------------------------------------------------------------------ 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 O 0 72 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 168 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 288 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Fe 0 8 -1.134 3.197 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 56 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Fe1 0.3328(1) 0.1412(1) 0.70416(10) 0.0521(7) Uani d . 1.00 . O1A 0.2593(4) 0.2288(4) 0.6989(4) 0.054(3) Uani d . 1.00 . O2A 0.2297(4) 0.0846(5) 0.7058(5) 0.060(3) Uani d . 1.00 . O3A 0.1093(5) 0.3729(5) 0.8042(6) 0.106(4) Uani d . 1.00 . N1 0.3562(9) 0.4083(7) 0.8187(9) 0.105(7) Uani d . 1.00 . N2A 0.2166(7) 0.3008(6) 0.8210(5) 0.074(5) Uani d . 1.00 . N3A 0.1846(5) 0.2063(6) 0.7127(5) 0.049(4) Uani d . 1.00 . C1A 0.2805(10) 0.4228(9) 0.8535(9) 0.108(8) Uani d . 1.00 . O1C 0.4167(5) 0.2174(5) 0.6895(4) 0.064(3) Uani d . 1.00 . C1C 0.365(1) 0.465(1) 0.766(1) 0.14(1) Uani d . 1.00 . C2A 0.2412(9) 0.3490(10) 0.8778(7) 0.103(7) Uani d . 1.00 . N2C 0.3601(8) 0.3748(7) 0.6662(7) 0.096(5) Uani d . 1.00 . C2C 0.3271(9) 0.4444(10) 0.697(1) 0.116(8) Uani d . 1.00 . O2C 0.3516(5) 0.1292(5) 0.6012(4) 0.076(4) Uani d . 1.00 . C3A 0.1522(8) 0.3190(9) 0.7859(9) 0.079(7) Uani d . 1.00 . C3C 0.424(1) 0.3803(9) 0.632(1) 0.123(9) Uani d . 1.00 . O3C 0.4545(6) 0.4409(6) 0.6162(7) 0.159(6) Uani d . 1.00 . N3C 0.4228(7) 0.2363(8) 0.6197(6) 0.072(5) Uani d . 1.00 . C4A 0.1313(7) 0.2701(8) 0.7261(7) 0.060(5) Uani d . 1.00 . C4C 0.4655(10) 0.308(1) 0.6049(8) 0.097(7) Uani d . 1.00 . C5A 0.1225(8) 0.3176(8) 0.6633(7) 0.098(6) Uani d . 1.00 . C5C 0.5485(8) 0.3017(8) 0.6341(8) 0.108(7) Uani d . 1.00 . C6A 0.1737(8) 0.1306(8) 0.7136(7) 0.059(5) Uani d . 1.00 . C6C 0.3868(9) 0.1909(10) 0.5770(8) 0.070(7) Uani d . 1.00 . C7A 0.0931(7) 0.0991(7) 0.7212(7) 0.082(6) Uani d . 1.00 . C7C 0.3863(8) 0.1987(9) 0.4997(6) 0.117(7) Uani d . 1.00 . O1B 0.3425(4) 0.1617(4) 0.8032(3) 0.059(3) Uani d . 1.00 . C1B 0.423(1) 0.404(1) 0.865(1) 0.15(1) Uani d . 1.00 . O2B 0.4004(4) 0.0504(5) 0.7345(4) 0.059(3) Uani d . 1.00 . N2B 0.4575(8) 0.2696(8) 0.8416(8) 0.091(6) Uani d . 1.00 . C2B 0.4824(8) 0.348(1) 0.8373(9) 0.128(8) Uani d . 1.00 . C3B 0.453(1) 0.233(1) 0.901(1) 0.100(9) Uani d . 1.00 . O3B 0.4683(6) 0.2613(7) 0.9560(5) 0.128(5) Uani d . 1.00 . N3B 0.4036(7) 0.1216(6) 0.8301(5) 0.067(5) Uani d . 1.00 . C4B 0.4317(8) 0.151(1) 0.8974(8) 0.090(7) Uani d . 1.00 . C5B 0.3729(9) 0.1275(8) 0.9519(7) 0.129(7) Uani d . 1.00 . C6B 0.4300(7) 0.0634(8) 0.7948(8) 0.060(6) Uani d . 1.00 . C7B 0.4951(8) 0.0100(8) 0.8186(6) 0.088(6) Uani d . 1.00 . H0A 0.2460 0.2563 0.8087 0.0882 Uiso calc . 1.00 . H0B 0.4437 0.2428 0.8006 0.1093 Uiso calc . 1.00 . H0C 0.3347 0.3261 0.6707 0.1152 Uiso calc . 1.00 . H1 0.0579 0.1408 0.7284 0.0979 Uiso calc . 1.00 . H2 0.0790 0.0719 0.6806 0.0979 Uiso calc . 1.00 . H3 0.0912 0.0648 0.7595 0.0979 Uiso calc . 1.00 . H4 0.4130 0.2447 0.4868 0.1407 Uiso calc . 1.00 . H5 0.4113 0.1550 0.4797 0.1407 Uiso calc . 1.00 . H6 0.3342 0.2013 0.4838 0.1407 Uiso calc . 1.00 . H7 0.4768 -0.0420 0.8198 0.1053 Uiso calc . 1.00 . H8 0.5375 0.0137 0.7876 0.1053 Uiso calc . 1.00 . H9 0.5114 0.0250 0.8634 0.1053 Uiso calc . 1.00 . H10 0.1718 0.3365 0.6494 0.1180 Uiso calc . 1.00 . H11 0.1010 0.2867 0.6276 0.1180 Uiso calc . 1.00 . H12 0.0890 0.3601 0.6726 0.1180 Uiso calc . 1.00 . H13 0.5462 0.2946 0.6825 0.1295 Uiso calc . 1.00 . H14 0.5742 0.2587 0.6136 0.1295 Uiso calc . 1.00 . H15 0.5763 0.3479 0.6240 0.1295 Uiso calc . 1.00 . H16 0.3905 0.1441 0.9958 0.1550 Uiso calc . 1.00 . H17 0.3244 0.1511 0.9420 0.1550 Uiso calc . 1.00 . H18 0.3670 0.0727 0.9520 0.1550 Uiso calc . 1.00 . H19 0.2893 0.4552 0.8923 0.1301 Uiso calc . 1.00 . H20 0.2469 0.4484 0.8221 0.1301 Uiso calc . 1.00 . H21 0.3423 0.5116 0.7823 0.1641 Uiso calc . 1.00 . H22 0.4186 0.4721 0.7587 0.1641 Uiso calc . 1.00 . H23 0.1971 0.3625 0.9045 0.1240 Uiso calc . 1.00 . H24 0.2767 0.3205 0.9054 0.1240 Uiso calc . 1.00 . H25 0.2732 0.4362 0.7044 0.1387 Uiso calc . 1.00 . H26 0.3343 0.4867 0.6666 0.1387 Uiso calc . 1.00 . H27 0.4461 0.4535 0.8689 0.1833 Uiso calc . 1.00 . H28 0.4066 0.3863 0.9087 0.1833 Uiso calc . 1.00 . H29 0.4922 0.3604 0.7904 0.1531 Uiso calc . 1.00 . H30 0.5289 0.3538 0.8631 0.1531 Uiso calc . 1.00 . H31 0.4694 0.3129 0.5564 0.1168 Uiso calc . 1.00 . H32 0.0820 0.2478 0.7357 0.0723 Uiso calc . 1.00 . H33 0.4777 0.1223 0.9073 0.1084 Uiso calc . 1.00 . 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 Fe1 0.055(2) 0.053(2) 0.048(1) 0.003(1) -0.001(1) -0.008(1) O1A 0.041(5) 0.059(6) 0.064(6) -0.004(5) 0.017(5) -0.006(5) O2A 0.045(6) 0.054(6) 0.082(7) 0.009(5) -0.007(6) -0.006(6) O3A 0.075(8) 0.080(8) 0.163(10) 0.010(6) 0.026(8) -0.047(8) N1 0.10(1) 0.07(1) 0.15(2) -0.02(1) 0.07(1) -0.04(1) N2A 0.09(1) 0.067(9) 0.060(8) -0.019(8) 0.014(8) -0.033(7) N3A 0.040(8) 0.049(7) 0.059(7) 0.008(7) -0.016(7) 0.007(8) C1A 0.09(2) 0.09(1) 0.15(2) -0.01(1) -0.02(1) -0.04(1) O1C 0.065(7) 0.061(7) 0.067(7) -0.005(5) 0.010(6) 0.010(6) C1C 0.13(2) 0.09(2) 0.19(2) -0.02(1) 0.04(2) -0.04(2) C2A 0.10(1) 0.12(2) 0.10(1) 0.00(1) 0.02(1) -0.02(1) N2C 0.08(1) 0.08(1) 0.13(1) -0.004(9) 0.038(9) 0.023(9) C2C 0.08(1) 0.06(1) 0.20(2) 0.04(1) 0.04(2) 0.03(1) O2C 0.084(8) 0.086(8) 0.057(7) 0.029(6) 0.011(6) -0.018(6) C3A 0.05(1) 0.08(1) 0.11(2) -0.01(1) 0.02(1) -0.03(1) C3C 0.15(2) 0.02(1) 0.20(2) 0.02(1) 0.05(2) 0.05(1) O3C 0.14(1) 0.067(9) 0.27(1) 0.022(7) 0.07(1) 0.07(1) N3C 0.06(1) 0.07(1) 0.08(1) 0.011(8) 0.017(9) -0.011(9) C4A 0.05(1) 0.06(1) 0.07(1) 0.009(8) 0.001(8) 0.008(9) C4C 0.12(2) 0.08(1) 0.09(1) -0.03(1) 0.04(1) 0.03(1) C5A 0.10(1) 0.07(1) 0.13(1) 0.017(9) 0.02(1) 0.02(1) C5C 0.07(1) 0.13(2) 0.13(1) -0.02(1) 0.04(1) -0.03(1) C6A 0.07(1) 0.07(1) 0.045(8) -0.001(10) -0.007(10) -0.002(9) C6C 0.07(1) 0.09(2) 0.05(1) 0.03(1) 0.008(9) -0.01(1) C7A 0.054(10) 0.07(1) 0.12(1) -0.008(8) -0.02(1) -0.01(1) C7C 0.11(2) 0.19(2) 0.047(9) 0.04(1) -0.01(1) -0.01(1) O1B 0.053(6) 0.079(7) 0.047(5) 0.010(5) -0.012(5) 0.005(5) C1B 0.14(2) 0.11(2) 0.21(2) -0.05(1) -0.06(2) -0.07(2) O2B 0.066(7) 0.045(6) 0.066(6) 0.007(5) -0.001(5) -0.013(5) N2B 0.08(1) 0.05(1) 0.15(1) -0.006(8) -0.02(1) -0.05(1) C2B 0.06(1) 0.12(2) 0.20(2) 0.02(1) 0.01(1) -0.07(2) C3B 0.09(2) 0.09(2) 0.12(2) 0.01(1) -0.06(2) 0.00(2) O3B 0.12(1) 0.17(1) 0.094(9) 0.035(8) -0.062(8) -0.055(9) N3B 0.09(1) 0.07(1) 0.047(9) 0.002(8) -0.016(7) -0.013(7) C4B 0.07(1) 0.14(2) 0.06(1) 0.02(1) -0.012(9) 0.02(1) C5B 0.20(2) 0.13(2) 0.055(9) -0.02(1) -0.01(1) -0.03(1) C6B 0.06(1) 0.05(1) 0.07(1) -0.025(9) 0.00(1) 0.00(1) C7B 0.06(1) 0.08(1) 0.11(1) 0.015(10) -0.011(10) 0.011(10) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0026(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1585 _refine_ls_number_parameters 344 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0526 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0316 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.536 _refine_ls_shift/esd_max 0.0720 _refine_ls_shift/esd_mean 0.0160 _refine_diff_density_min -0.25 _refine_diff_density_max 0.28 #------------------------------------------------------------------------------ _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 Fe(1) O(1A) 1.973(7) 1_555 1_555 yes Fe(1) O(2A) 2.029(8) 1_555 1_555 yes Fe(1) O(1C) 1.973(8) 1_555 1_555 yes Fe(1) O(2C) 2.037(8) 1_555 1_555 yes Fe(1) O(1B) 1.964(7) 1_555 1_555 yes Fe(1) O(2B) 2.038(8) 1_555 1_555 yes O(1A) N(3A) 1.372(9) 1_555 1_555 yes O(2A) C(6A) 1.26(1) 1_555 1_555 yes O(3A) C(3A) 1.24(1) 1_555 1_555 yes N(1) C(1A) 1.49(2) 1_555 1_555 yes N(1) C(1C) 1.41(2) 1_555 1_555 yes N(1) C(1B) 1.47(2) 1_555 1_555 yes N(2A) C(2A) 1.45(1) 1_555 1_555 yes N(2A) C(3A) 1.34(2) 1_555 1_555 yes N(3A) C(4A) 1.46(1) 1_555 1_555 yes N(3A) C(6A) 1.32(1) 1_555 1_555 yes C(1A) C(2A) 1.52(2) 1_555 1_555 yes O(1C) N(3C) 1.40(1) 1_555 1_555 yes C(1C) C(2C) 1.53(2) 1_555 1_555 yes N(2C) C(2C) 1.46(2) 1_555 1_555 yes N(2C) C(3C) 1.29(2) 1_555 1_555 yes O(2C) C(6C) 1.31(2) 1_555 1_555 yes C(3A) C(4A) 1.48(2) 1_555 1_555 yes C(3C) O(3C) 1.21(2) 1_555 1_555 yes C(3C) C(4C) 1.53(2) 1_555 1_555 yes N(3C) C(4C) 1.47(2) 1_555 1_555 yes N(3C) C(6C) 1.30(2) 1_555 1_555 yes C(4A) C(5A) 1.48(1) 1_555 1_555 yes C(4C) C(5C) 1.54(2) 1_555 1_555 yes C(6A) C(7A) 1.50(1) 1_555 1_555 yes C(6C) C(7C) 1.51(2) 1_555 1_555 yes O(1B) N(3B) 1.36(1) 1_555 1_555 yes C(1B) C(2B) 1.50(2) 1_555 1_555 yes O(2B) C(6B) 1.30(1) 1_555 1_555 yes N(2B) C(2B) 1.42(2) 1_555 1_555 yes N(2B) C(3B) 1.32(2) 1_555 1_555 yes C(3B) O(3B) 1.20(2) 1_555 1_555 yes C(3B) C(4B) 1.47(2) 1_555 1_555 yes N(3B) C(4B) 1.48(2) 1_555 1_555 yes N(3B) C(6B) 1.30(1) 1_555 1_555 yes C(4B) C(5B) 1.52(2) 1_555 1_555 yes C(6B) C(7B) 1.52(2) 1_555 1_555 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 O(1A) Fe(1) O(2A) 78.8(3) 1_555 1_555 1_555 yes O(1A) Fe(1) O(1C) 87.4(3) 1_555 1_555 1_555 yes O(1A) Fe(1) O(2C) 97.4(3) 1_555 1_555 1_555 yes O(1A) Fe(1) O(1B) 88.2(3) 1_555 1_555 1_555 yes O(1A) Fe(1) O(2B) 165.8(3) 1_555 1_555 1_555 yes O(2A) Fe(1) O(1C) 164.7(4) 1_555 1_555 1_555 yes O(2A) Fe(1) O(2C) 96.1(4) 1_555 1_555 1_555 yes O(2A) Fe(1) O(1B) 98.3(3) 1_555 1_555 1_555 yes O(2A) Fe(1) O(2B) 97.3(3) 1_555 1_555 1_555 yes O(1C) Fe(1) O(2C) 79.0(3) 1_555 1_555 1_555 yes O(1C) Fe(1) O(1B) 87.7(3) 1_555 1_555 1_555 yes O(1C) Fe(1) O(2B) 97.7(4) 1_555 1_555 1_555 yes O(2C) Fe(1) O(1B) 165.3(4) 1_555 1_555 1_555 yes O(2C) Fe(1) O(2B) 96.6(3) 1_555 1_555 1_555 yes O(1B) Fe(1) O(2B) 78.8(3) 1_555 1_555 1_555 yes Fe(1) O(1A) N(3A) 112.1(6) 1_555 1_555 1_555 yes Fe(1) O(2A) C(6A) 111.8(9) 1_555 1_555 1_555 yes C(1A) N(1) C(1C) 107(1) 1_555 1_555 1_555 yes C(1A) N(1) C(1B) 114(1) 1_555 1_555 1_555 yes C(1C) N(1) C(1B) 113(1) 1_555 1_555 1_555 yes C(2A) N(2A) C(3A) 119(1) 1_555 1_555 1_555 yes C(2A) N(2A) H(0A) 120(1) 1_555 1_555 1_555 no C(3A) N(2A) H(0A) 119(1) 1_555 1_555 1_555 no O(1A) N(3A) C(4A) 114.4(10) 1_555 1_555 1_555 yes O(1A) N(3A) C(6A) 114(1) 1_555 1_555 1_555 yes C(4A) N(3A) C(6A) 130(1) 1_555 1_555 1_555 yes N(1) C(1A) C(2A) 113(1) 1_555 1_555 1_555 yes N(1) C(1A) H(19) 108(1) 1_555 1_555 1_555 no N(1) C(1A) H(20) 108(1) 1_555 1_555 1_555 no C(2A) C(1A) H(19) 108(1) 1_555 1_555 1_555 no C(2A) C(1A) H(20) 108(1) 1_555 1_555 1_555 no H(19) C(1A) H(20) 109(1) 1_555 1_555 1_555 no Fe(1) O(1C) N(3C) 110.5(7) 1_555 1_555 1_555 yes N(1) C(1C) C(2C) 115(1) 1_555 1_555 1_555 yes N(1) C(1C) H(21) 107(1) 1_555 1_555 1_555 no N(1) C(1C) H(22) 106(2) 1_555 1_555 1_555 no C(2C) C(1C) H(21) 109(2) 1_555 1_555 1_555 no C(2C) C(1C) H(22) 108(1) 1_555 1_555 1_555 no H(21) C(1C) H(22) 109(1) 1_555 1_555 1_555 no N(2A) C(2A) C(1A) 112(1) 1_555 1_555 1_555 yes N(2A) C(2A) H(23) 108(1) 1_555 1_555 1_555 no N(2A) C(2A) H(24) 108(1) 1_555 1_555 1_555 no C(1A) C(2A) H(23) 108(1) 1_555 1_555 1_555 no C(1A) C(2A) H(24) 108(1) 1_555 1_555 1_555 no H(23) C(2A) H(24) 109(1) 1_555 1_555 1_555 no C(2C) N(2C) C(3C) 119(1) 1_555 1_555 1_555 yes C(2C) N(2C) H(0C) 120(1) 1_555 1_555 1_555 no C(3C) N(2C) H(0C) 120(1) 1_555 1_555 1_555 no C(1C) C(2C) N(2C) 112(1) 1_555 1_555 1_555 yes C(1C) C(2C) H(25) 107(1) 1_555 1_555 1_555 no C(1C) C(2C) H(26) 107(2) 1_555 1_555 1_555 no N(2C) C(2C) H(25) 110(1) 1_555 1_555 1_555 no N(2C) C(2C) H(26) 109(1) 1_555 1_555 1_555 no H(25) C(2C) H(26) 109(1) 1_555 1_555 1_555 no Fe(1) O(2C) C(6C) 110.1(9) 1_555 1_555 1_555 yes O(3A) C(3A) N(2A) 121(1) 1_555 1_555 1_555 yes O(3A) C(3A) C(4A) 120(1) 1_555 1_555 1_555 yes N(2A) C(3A) C(4A) 117(1) 1_555 1_555 1_555 yes N(2C) C(3C) O(3C) 124(1) 1_555 1_555 1_555 yes N(2C) C(3C) C(4C) 120(1) 1_555 1_555 1_555 yes O(3C) C(3C) C(4C) 114(1) 1_555 1_555 1_555 yes O(1C) N(3C) C(4C) 115(1) 1_555 1_555 1_555 yes O(1C) N(3C) C(6C) 116(1) 1_555 1_555 1_555 yes C(4C) N(3C) C(6C) 128(1) 1_555 1_555 1_555 yes N(3A) C(4A) C(3A) 114(1) 1_555 1_555 1_555 yes N(3A) C(4A) C(5A) 109(1) 1_555 1_555 1_555 yes N(3A) C(4A) H(32) 107(1) 1_555 1_555 1_555 no C(3A) C(4A) C(5A) 110(1) 1_555 1_555 1_555 yes C(3A) C(4A) H(32) 106(1) 1_555 1_555 1_555 no C(5A) C(4A) H(32) 107(1) 1_555 1_555 1_555 no C(3C) C(4C) N(3C) 112(1) 1_555 1_555 1_555 yes C(3C) C(4C) C(5C) 110(1) 1_555 1_555 1_555 yes C(3C) C(4C) H(31) 107(1) 1_555 1_555 1_555 no N(3C) C(4C) C(5C) 109(1) 1_555 1_555 1_555 yes N(3C) C(4C) H(31) 107(1) 1_555 1_555 1_555 no C(5C) C(4C) H(31) 107(1) 1_555 1_555 1_555 no C(4A) C(5A) H(10) 109(1) 1_555 1_555 1_555 no C(4A) C(5A) H(11) 109(1) 1_555 1_555 1_555 no C(4A) C(5A) H(12) 109(1) 1_555 1_555 1_555 no H(10) C(5A) H(11) 109(1) 1_555 1_555 1_555 no H(10) C(5A) H(12) 109(1) 1_555 1_555 1_555 no H(11) C(5A) H(12) 108(1) 1_555 1_555 1_555 no C(4C) C(5C) H(13) 109(1) 1_555 1_555 1_555 no C(4C) C(5C) H(14) 109(1) 1_555 1_555 1_555 no C(4C) C(5C) H(15) 109(1) 1_555 1_555 1_555 no H(13) C(5C) H(14) 109(1) 1_555 1_555 1_555 no H(13) C(5C) H(15) 109(1) 1_555 1_555 1_555 no H(14) C(5C) H(15) 109(1) 1_555 1_555 1_555 no O(2A) C(6A) N(3A) 120(1) 1_555 1_555 1_555 yes O(2A) C(6A) C(7A) 119(1) 1_555 1_555 1_555 yes N(3A) C(6A) C(7A) 119(1) 1_555 1_555 1_555 yes O(2C) C(6C) N(3C) 118(1) 1_555 1_555 1_555 yes O(2C) C(6C) C(7C) 115(1) 1_555 1_555 1_555 yes N(3C) C(6C) C(7C) 125(1) 1_555 1_555 1_555 yes C(6A) C(7A) H(1) 109(1) 1_555 1_555 1_555 no C(6A) C(7A) H(2) 109(1) 1_555 1_555 1_555 no C(6A) C(7A) H(3) 109(1) 1_555 1_555 1_555 no H(1) C(7A) H(2) 109(1) 1_555 1_555 1_555 no H(1) C(7A) H(3) 109(1) 1_555 1_555 1_555 no H(2) C(7A) H(3) 109(1) 1_555 1_555 1_555 no C(6C) C(7C) H(4) 109(1) 1_555 1_555 1_555 no C(6C) C(7C) H(5) 109(1) 1_555 1_555 1_555 no C(6C) C(7C) H(6) 109(1) 1_555 1_555 1_555 no H(4) C(7C) H(5) 109(1) 1_555 1_555 1_555 no H(4) C(7C) H(6) 109(1) 1_555 1_555 1_555 no H(5) C(7C) H(6) 108(1) 1_555 1_555 1_555 no Fe(1) O(1B) N(3B) 110.6(7) 1_555 1_555 1_555 yes N(1) C(1B) C(2B) 110(1) 1_555 1_555 1_555 yes N(1) C(1B) H(27) 108(1) 1_555 1_555 1_555 no N(1) C(1B) H(28) 108(1) 1_555 1_555 1_555 no C(2B) C(1B) H(27) 109(2) 1_555 1_555 1_555 no C(2B) C(1B) H(28) 109(2) 1_555 1_555 1_555 no H(27) C(1B) H(28) 109(1) 1_555 1_555 1_555 no Fe(1) O(2B) C(6B) 110.7(9) 1_555 1_555 1_555 yes C(2B) N(2B) C(3B) 121(1) 1_555 1_555 1_555 yes C(2B) N(2B) H(0B) 119(1) 1_555 1_555 1_555 no C(3B) N(2B) H(0B) 118(1) 1_555 1_555 1_555 no C(1B) C(2B) N(2B) 112(1) 1_555 1_555 1_555 yes C(1B) C(2B) H(29) 108(1) 1_555 1_555 1_555 no C(1B) C(2B) H(30) 108(1) 1_555 1_555 1_555 no N(2B) C(2B) H(29) 108(1) 1_555 1_555 1_555 no N(2B) C(2B) H(30) 109(1) 1_555 1_555 1_555 no H(29) C(2B) H(30) 109(1) 1_555 1_555 1_555 no N(2B) C(3B) O(3B) 125(2) 1_555 1_555 1_555 yes N(2B) C(3B) C(4B) 115(1) 1_555 1_555 1_555 yes O(3B) C(3B) C(4B) 119(2) 1_555 1_555 1_555 yes O(1B) N(3B) C(4B) 114(1) 1_555 1_555 1_555 yes O(1B) N(3B) C(6B) 117(1) 1_555 1_555 1_555 yes C(4B) N(3B) C(6B) 127(1) 1_555 1_555 1_555 yes C(3B) C(4B) N(3B) 116(1) 1_555 1_555 1_555 yes C(3B) C(4B) C(5B) 112(1) 1_555 1_555 1_555 yes C(3B) C(4B) H(33) 106(1) 1_555 1_555 1_555 no N(3B) C(4B) C(5B) 107(1) 1_555 1_555 1_555 yes N(3B) C(4B) H(33) 105(1) 1_555 1_555 1_555 no C(5B) C(4B) H(33) 106(1) 1_555 1_555 1_555 no C(4B) C(5B) H(16) 109(1) 1_555 1_555 1_555 no C(4B) C(5B) H(17) 109(1) 1_555 1_555 1_555 no C(4B) C(5B) H(18) 109(1) 1_555 1_555 1_555 no H(16) C(5B) H(17) 109(1) 1_555 1_555 1_555 no H(16) C(5B) H(18) 109(1) 1_555 1_555 1_555 no H(17) C(5B) H(18) 109(1) 1_555 1_555 1_555 no O(2B) C(6B) N(3B) 118(1) 1_555 1_555 1_555 yes O(2B) C(6B) C(7B) 117(1) 1_555 1_555 1_555 yes N(3B) C(6B) C(7B) 124(1) 1_555 1_555 1_555 yes C(6B) C(7B) H(7) 109(1) 1_555 1_555 1_555 no C(6B) C(7B) H(8) 109(1) 1_555 1_555 1_555 no C(6B) C(7B) H(9) 109(1) 1_555 1_555 1_555 no H(7) C(7B) H(8) 109(1) 1_555 1_555 1_555 no H(7) C(7B) H(9) 109(1) 1_555 1_555 1_555 no H(8) C(7B) H(9) 109(1) 1_555 1_555 1_555 no #===END