Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 1145 _audit_creation_date 'Wed Feb 14 15:28:05 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # 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 ' Ken-ichi Sugiura' _publ_contact_author_address ; The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan ; _publ_contact_author_email ' sugiura@sanken.osaka-u.ac.jp ' _publ_contact_author_fax ' +81-6-6879-8479 ' _publ_contact_author_phone ' +81-6-6879-8476 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Journal of Materials Chemistry ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST loop_ _publ_author_name _publ_author_address 'Ken-ichi Sugiura' ; The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan) ; 'Shinji Mikami' ; The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan) ; 'Mitchell T. Johnson' ; Department of Chemistry, University of Utah, Salt Lake City, UT 84112-0850 (U.S.A.) ; 'James W. Raebiger' ; Department of Chemistry, University of Utah, Salt Lake City, UT 84112-0850 (U.S.A.) ; 'Joel S. Miller' ; Department of Chemistry, University of Utah, Salt Lake City, UT 84112-0850 (U.S.A.) ; 'Yuko Okada' ; Faculty of Engineering, Chiba University, Inageku, Chiba 263-8522 (Japan) ; 'Kentaro Iwasaki' ; Faculty of Engineering, Chiba University, Inageku, Chiba 263-8522 (Japan) ; 'Shojun Hino' ; Faculty of Engineering, Chiba University, Inageku, Chiba 263-8522 (Japan) ; 'Yoshiteru Sakata' ; The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan) ; #------------------------------------------------------------------------------ # TEXT _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_25OMe-DCNQI _database_code_CSD 138303 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C10 H8 N4 O2 ' _chemical_formula_moiety 'C10 H8 N4 O2 ' _chemical_formula_weight 216.20 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 4.716(2) _cell_length_b 16.583(2) _cell_length_c 6.709(2) _cell_angle_alpha 90 _cell_angle_beta 104.84(2) _cell_angle_gamma 90 _cell_volume 507.2(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.9 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 223.7 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.960 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 1298 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_theta_max 27.52 _diffrn_measured_fraction_theta_max 0.5086 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.5086 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.12 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 386 _reflns_number_gt 755 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0529 _refine_ls_wR_factor_ref 0.0782 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1165 _refine_ls_number_parameters 74 _refine_ls_goodness_of_fit_ref 1.272 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' _refine_ls_shift/su_max 0.2677 _refine_diff_density_max 0.37 _refine_diff_density_min -0.31 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 'N' 'N' 0.006 0.003 ;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) ; 'O' 'O' 0.011 0.006 ;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 O(1) O 0.9663(4) -0.16213(9) 0.5738(3) 0.0395(5) Uani 1.00 d . . . N(1) N 1.2340(4) -0.1166(1) 0.3037(3) 0.0336(5) Uani 1.00 d . . . N(2) N 1.5082(6) -0.0959(1) 0.0380(4) 0.0501(7) Uani 1.00 d . . . C(1) C 1.1252(5) -0.0579(1) 0.3921(3) 0.0295(5) Uani 1.00 d . . . C(2) C 0.9719(5) -0.0824(1) 0.5494(3) 0.0300(5) Uani 1.00 d . . . C(3) C 0.8521(5) -0.0265(1) 0.6519(4) 0.0303(5) Uani 1.00 d . . . C(4) C 1.3782(5) -0.1010(1) 0.1610(4) 0.0350(6) Uani 1.00 d . . . C(5) C 0.8174(6) -0.1943(1) 0.7195(4) 0.0429(7) Uani 1.00 d . . . H(1) H 0.9021 -0.1724 0.8523 0.0515 Uiso 1.00 calc . . . H(2) H 0.6155 -0.1803 0.6775 0.0515 Uiso 1.00 calc . . . H(3) H 0.8367 -0.2513 0.7246 0.0515 Uiso 1.00 calc . . . H(4) H 0.7444 -0.0385 0.7528 0.0186 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 O(1) 0.060(1) 0.0171(7) 0.046(1) 0.0016(7) 0.0229(9) 0.0027(6) N(1) 0.039(1) 0.0210(9) 0.042(1) -0.0001(7) 0.0117(9) -0.0026(7) N(2) 0.062(1) 0.039(1) 0.056(1) 0.003(1) 0.027(1) -0.001(1) C(1) 0.034(1) 0.0207(10) 0.032(1) -0.0005(8) 0.0050(9) -0.0022(8) C(2) 0.036(1) 0.0175(9) 0.035(1) -0.0011(8) 0.0059(9) 0.0009(8) C(3) 0.035(1) 0.0223(10) 0.034(1) -0.0017(8) 0.0108(9) 0.0013(8) C(4) 0.039(1) 0.022(1) 0.043(1) 0.0032(9) 0.011(1) -0.0039(9) C(5) 0.062(2) 0.021(1) 0.051(2) -0.001(1) 0.024(1) 0.0046(10) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 O(1) C(2) 1.333(3) . . yes O(1) C(5) 1.444(3) . . yes N(1) C(1) 1.311(3) . . yes N(1) C(4) 1.334(3) . . yes N(2) C(4) 1.150(3) . . yes C(1) C(2) 1.481(3) . . yes C(1) C(3) 1.440(3) . 3_756 yes C(2) C(3) 1.361(3) . . yes C(3) H(4) 0.965 . . no C(5) H(1) 0.950 . . no C(5) H(2) 0.950 . . no C(5) H(3) 0.950 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(2) O(1) C(5) 118.5(2) . 1_555 1_555 yes C(1) N(1) C(4) 120.7(2) . 1_555 1_555 yes N(1) C(1) C(2) 116.0(2) . 1_555 1_555 yes N(1) C(1) C(3) 124.8(2) . 1_555 3_756 yes C(2) C(1) C(3) 119.2(2) . 1_555 3_756 yes O(1) C(2) C(1) 112.8(2) . 1_555 1_555 yes O(1) C(2) C(3) 126.2(2) . 1_555 1_555 yes C(1) C(2) C(3) 121.0(2) . 1_555 1_555 yes C(1) C(3) C(2) 119.8(2) . 3_756 1_555 yes C(1) C(3) H(4) 115.2 . 3_756 1_555 no C(2) C(3) H(4) 125.0 . 1_555 1_555 no N(1) C(4) N(2) 173.0(2) . 1_555 1_555 yes O(1) C(5) H(1) 109.5 . 1_555 1_555 no O(1) C(5) H(2) 109.5 . 1_555 1_555 no O(1) C(5) H(3) 109.5 . 1_555 1_555 no H(1) C(5) H(2) 109.5 . 1_555 1_555 no H(1) C(5) H(3) 109.5 . 1_555 1_555 no H(2) C(5) H(3) 109.5 . 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O(1) C(2) C(1) N(1) -0.8(3) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(1) C(3) 179.8(2) 1_555 1_555 1_555 3_756 yes O(1) C(2) C(3) C(1) -179.7(2) 1_555 1_555 1_555 3_756 yes N(1) C(1) C(2) C(3) 179.6(2) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(3) C(2) -179.5(2) 1_555 1_555 3_756 3_756 yes N(2) C(4) N(1) C(1) 175(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) O(1) C(5) -178.6(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(4) -179.5(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) O(1) C(5) 0.9(3) 1_555 1_555 1_555 1_555 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 O(1) C(5) 3.310(3) . 4_544 ? O(1) C(4) 3.530(3) . 1_455 ? O(1) N(1) 3.546(3) . 1_455 ? N(1) N(2) 3.447(3) . 1_455 ? N(1) C(2) 3.494(3) . 1_655 ? N(1) C(3) 3.564(3) . 1_655 ? N(2) N(2) 3.219(4) . 3_855 ? N(2) C(5) 3.309(3) . 1_654 ? N(2) C(1) 3.312(4) . 1_655 ? N(2) C(2) 3.572(3) . 1_655 ? N(2) C(3) 3.580(3) . 1_654 ? N(2) C(2) 3.598(3) . 1_554 ? C(1) C(3) 3.464(3) . 1_655 ? C(1) C(4) 3.540(3) . 1_455 ? C(2) C(4) 3.315(3) . 1_455 ? C(3) C(3) 3.533(4) . 3_656 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_MnTMesP_DMDCNQI_PhCl _database_code_CSD 138304 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C90 H80 Cl4 N8 Mn ' _chemical_formula_moiety '?' _chemical_formula_weight 1470.43 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 12.988(5) _cell_length_b 20.020(6) _cell_length_c 15.548(5) _cell_angle_alpha 90 _cell_angle_beta 104.60(3) _cell_angle_gamma 90 _cell_volume 3911(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.9 _cell_measurement_theta_max 20.0 _cell_measurement_temperature 198.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.248 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.356 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.924 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 9608 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9975 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9975 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 3.03 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8946 _reflns_number_gt 5401 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1095 _refine_ls_wR_factor_ref 0.1653 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5401 _refine_ls_number_parameters 382 _refine_ls_goodness_of_fit_ref 1.942 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00490|Fo|^2^]' _refine_ls_shift/su_max 2.4717 _refine_diff_density_max 1.43 _refine_diff_density_min -0.61 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mn' 'Mn' 0.337 0.728 ;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 Mn(1) Mn 1.0000 0.0000 1.0000 0.0282(2) Uani 1.00 d S . . Cl(1) Cl 1.4814(3) 0.0629(3) 1.6432(2) 0.174(2) Uani 1.00 d . . . Cl(2) Cl 1.8019(5) 0.1241(3) 1.3362(4) 0.134(2) Uani 0.50 d P . . Cl(3) Cl 1.8894(9) -0.1159(7) 1.5001(10) 0.247(6) Uani 0.50 d P . . N(1) N 0.9877(3) 0.0996(2) 0.9883(2) 0.0337(8) Uani 1.00 d . . . N(2) N 1.1119(3) 0.0105(2) 1.1150(2) 0.0334(9) Uani 1.00 d . . . N(3) N 1.1314(3) -0.0019(2) 0.9283(3) 0.0445(10) Uani 1.00 d . . . N(4) N 1.3011(3) -0.0264(2) 0.8910(3) 0.0431(10) Uani 1.00 d . . . C(1) C 0.9215(3) 0.1358(2) 0.9210(3) 0.0340(10) Uani 1.00 d . . . C(2) C 0.9355(4) 0.2054(2) 0.9391(3) 0.041(1) Uani 1.00 d . . . C(3) C 1.0092(4) 0.2127(2) 1.0154(3) 0.043(1) Uani 1.00 d . . . C(4) C 1.0428(3) 0.1471(2) 1.0475(3) 0.034(1) Uani 1.00 d . . . C(5) C 1.1201(3) 0.1332(2) 1.1252(3) 0.037(1) Uani 1.00 d . . . C(6) C 1.1520(3) 0.0694(2) 1.1565(3) 0.037(1) Uani 1.00 d . . . C(7) C 1.2314(4) 0.0547(2) 1.2367(3) 0.042(1) Uani 1.00 d . . . C(8) C 1.2375(4) -0.0112(2) 1.2442(3) 0.044(1) Uani 1.00 d . . . C(9) C 1.1638(3) -0.0397(2) 1.1691(3) 0.034(1) Uani 1.00 d . . . C(10) C 1.1495(3) -0.1084(2) 1.1541(3) 0.036(1) Uani 1.00 d . . . C(11) C 1.1711(4) 0.1921(2) 1.1812(3) 0.040(1) Uani 1.00 d . . . C(12) C 1.2594(4) 0.2239(3) 1.1633(4) 0.048(1) Uani 1.00 d . . . C(13) C 1.3051(5) 0.2774(3) 1.2176(4) 0.061(2) Uani 1.00 d . . . C(14) C 1.2660(5) 0.2988(3) 1.2883(4) 0.057(2) Uani 1.00 d . . . C(15) C 1.1799(5) 0.2662(3) 1.3036(4) 0.055(1) Uani 1.00 d . . . C(16) C 1.1302(4) 0.2128(3) 1.2518(4) 0.050(1) Uani 1.00 d . . . C(17) C 1.3026(5) 0.2026(4) 1.0872(5) 0.069(2) Uani 1.00 d . . . C(18) C 1.3167(7) 0.3570(4) 1.3454(5) 0.081(2) Uani 1.00 d . . . C(19) C 1.0367(5) 0.1777(3) 1.2726(4) 0.065(2) Uani 1.00 d . . . C(20) C 1.2096(4) -0.1558(2) 1.2236(3) 0.038(1) Uani 1.00 d . . . C(21) C 1.3089(4) -0.1801(3) 1.2190(3) 0.052(1) Uani 1.00 d . . . C(22) C 1.3630(5) -0.2244(3) 1.2839(4) 0.064(2) Uani 1.00 d . . . C(23) C 1.3207(5) -0.2447(3) 1.3519(4) 0.057(2) Uani 1.00 d . . . C(24) C 1.2232(5) -0.2194(3) 1.3570(4) 0.061(2) Uani 1.00 d . . . C(25) C 1.1668(4) -0.1743(3) 1.2938(3) 0.047(1) Uani 1.00 d . . . C(26) C 1.3613(6) -0.1566(5) 1.1474(5) 0.094(2) Uani 1.00 d . . . C(27) C 1.3790(7) -0.2920(4) 1.4246(5) 0.084(2) Uani 1.00 d . . . C(28) C 1.0616(5) -0.1458(4) 1.3015(4) 0.066(2) Uani 1.00 d . . . C(29) C 1.3976(3) -0.0133(2) 0.9465(3) 0.035(1) Uani 1.00 d . . . C(30) C 1.4119(3) 0.0105(2) 1.0339(3) 0.038(1) Uani 1.00 d . . . C(31) C 1.5106(4) 0.0234(3) 1.0876(3) 0.040(1) Uani 1.00 d . . . C(32) C 1.5265(4) 0.0483(4) 1.1824(4) 0.065(2) Uani 1.00 d . . . C(33) C 1.2147(4) -0.0137(2) 0.9156(3) 0.037(1) Uani 1.00 d . . . C(34) C 1.4818(5) 0.0974(3) 1.5424(4) 0.1311 Uiso 1.00 d G . . C(35) C 1.5694(5) 0.0914(4) 1.5063(5) 0.1311 Uiso 1.00 d G . . C(36) C 1.5604 0.1191 1.4242 0.0760 Uiso 1.00 d . . . C(37) C 1.4820(7) 0.1617(4) 1.3832(4) 0.1311 Uiso 1.00 d G . . C(38) C 1.3943(6) 0.1677(4) 1.4192(5) 0.1311 Uiso 1.00 d G . . C(39) C 1.3942(5) 0.1356(4) 1.4988(5) 0.1311 Uiso 1.00 d G . . C(40) C 1.8664(7) -0.0643(4) 1.4701(7) 0.1412 Uiso 1.00 d G . . C(41) C 1.8530(7) -0.0602(4) 1.3784(7) 0.1412 Uiso 1.00 d G . . C(42) C 1.8338(7) 0.0016(4) 1.3357(5) 0.1412 Uiso 1.00 d G . . C(43) C 1.8279(5) 0.0591(4) 1.3847(5) 0.1412 Uiso 1.00 d G . . C(44) C 1.8412(7) 0.0550(4) 1.4764(5) 0.1412 Uiso 1.00 d G . . C(45) C 1.8604(8) -0.0067(5) 1.5191(5) 0.1412 Uiso 1.00 d G . . H(1) H 0.8986 0.2405 0.9031 0.0494 Uiso 1.00 calc . . . H(2) H 1.0348 0.2537 1.0434 0.0516 Uiso 1.00 calc . . . H(3) H 1.2720 0.0863 1.2769 0.0507 Uiso 1.00 calc . . . H(4) H 1.2830 -0.0354 1.2914 0.0530 Uiso 1.00 calc . . . H(5) H 1.3647 0.2997 1.2058 0.0728 Uiso 1.00 calc . . . H(6) H 1.1527 0.2806 1.3518 0.0661 Uiso 1.00 calc . . . H(7) H 1.2620 0.1661 1.0573 0.0826 Uiso 1.00 calc . . . H(8) H 1.2987 0.2388 1.0470 0.0826 Uiso 1.00 calc . . . H(9) H 1.3747 0.1892 1.1089 0.0826 Uiso 1.00 calc . . . H(10) H 1.3893 0.3471 1.3721 0.0977 Uiso 1.00 calc . . . H(11) H 1.3124 0.3958 1.3095 0.0977 Uiso 1.00 calc . . . H(12) H 1.2804 0.3647 1.3904 0.0977 Uiso 1.00 calc . . . H(13) H 0.9809 0.2089 1.2703 0.0782 Uiso 1.00 calc . . . H(14) H 1.0124 0.1433 1.2302 0.0782 Uiso 1.00 calc . . . H(15) H 1.0578 0.1588 1.3304 0.0782 Uiso 1.00 calc . . . H(16) H 1.4306 -0.2408 1.2809 0.0764 Uiso 1.00 calc . . . H(17) H 1.1939 -0.2330 1.4044 0.0727 Uiso 1.00 calc . . . H(18) H 1.4254 -0.1337 1.1742 0.1122 Uiso 1.00 calc . . . H(19) H 1.3769 -0.1941 1.1154 0.1122 Uiso 1.00 calc . . . H(20) H 1.3145 -0.1274 1.1079 0.1122 Uiso 1.00 calc . . . H(21) H 1.3358 -0.3300 1.4265 0.1012 Uiso 1.00 calc . . . H(22) H 1.4438 -0.3059 1.4123 0.1012 Uiso 1.00 calc . . . H(23) H 1.3939 -0.2697 1.4803 0.1012 Uiso 1.00 calc . . . H(24) H 1.0716 -0.1226 1.3564 0.0787 Uiso 1.00 calc . . . H(25) H 1.0352 -0.1157 1.2538 0.0787 Uiso 1.00 calc . . . H(26) H 1.0121 -0.1810 1.2992 0.0787 Uiso 1.00 calc . . . H(27) H 1.3511 0.0178 1.0562 0.0450 Uiso 1.00 calc . . . H(28) H 1.6003 0.0541 1.2087 0.0776 Uiso 1.00 calc . . . H(29) H 1.4908 0.0897 1.1820 0.0776 Uiso 1.00 calc . . . H(30) H 1.4983 0.0166 1.2157 0.0776 Uiso 1.00 calc . . . H(31) H 1.6325 0.0692 1.5373 0.1574 Uiso 1.00 calc . . . H(32) H 1.6127 0.1077 1.3937 0.0912 Uiso 1.00 calc . . . H(33) H 1.4866 0.1863 1.3320 0.1574 Uiso 1.00 calc . . . H(34) H 1.3347 0.1936 1.3895 0.1574 Uiso 1.00 calc . . . H(35) H 1.3346 0.1397 1.5234 0.1574 Uiso 1.00 calc . . . H(36) H 1.8571 -0.0994 1.3450 0.1694 Uiso 1.00 calc . . . H(37) H 1.8247 0.0044 1.2732 0.1694 Uiso 1.00 calc . . . H(38) H 1.8372 0.0942 1.5098 0.1694 Uiso 1.00 calc . . . H(39) H 1.8695 -0.0095 1.5816 0.1694 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 Mn(1) 0.0227(3) 0.0263(4) 0.0352(4) 0.0000(3) 0.0064(3) -0.0019(4) Cl(1) 0.159(3) 0.233(4) 0.130(2) 0.014(3) 0.033(2) 0.057(3) Cl(2) 0.117(3) 0.127(4) 0.147(5) -0.061(3) 0.015(3) 0.004(4) Cl(3) 0.21(1) 0.21(1) 0.29(1) 0.037(9) 0.01(1) 0.01(1) N(1) 0.030(2) 0.029(2) 0.040(2) 0.000(1) 0.006(1) -0.003(1) N(2) 0.029(2) 0.031(2) 0.038(2) 0.000(1) 0.006(1) -0.003(1) N(3) 0.033(2) 0.057(2) 0.046(2) 0.002(2) 0.015(1) 0.002(2) N(4) 0.033(2) 0.049(2) 0.049(2) 0.004(2) 0.015(2) -0.002(2) C(1) 0.035(2) 0.026(2) 0.041(2) 0.000(2) 0.008(2) 0.000(2) C(2) 0.048(2) 0.031(2) 0.045(2) 0.003(2) 0.013(2) 0.000(2) C(3) 0.045(2) 0.031(2) 0.049(3) -0.001(2) 0.005(2) -0.004(2) C(4) 0.031(2) 0.030(2) 0.043(2) -0.001(2) 0.011(2) -0.004(2) C(5) 0.033(2) 0.034(2) 0.043(2) -0.003(2) 0.008(2) -0.008(2) C(6) 0.029(2) 0.035(2) 0.045(2) -0.001(2) 0.008(2) -0.006(2) C(7) 0.040(2) 0.040(2) 0.043(2) -0.005(2) 0.003(2) -0.007(2) C(8) 0.047(2) 0.044(3) 0.037(2) 0.004(2) 0.002(2) 0.004(2) C(9) 0.032(2) 0.035(2) 0.035(2) 0.001(2) 0.008(2) 0.000(2) C(10) 0.034(2) 0.041(2) 0.033(2) 0.005(2) 0.008(2) 0.000(2) C(11) 0.039(2) 0.033(2) 0.044(2) -0.003(2) 0.001(2) -0.007(2) C(12) 0.044(2) 0.045(3) 0.053(3) -0.005(2) 0.005(2) -0.008(2) C(13) 0.056(3) 0.047(3) 0.071(4) -0.020(2) 0.001(3) -0.009(3) C(14) 0.071(4) 0.037(3) 0.056(3) -0.006(2) 0.001(3) -0.012(2) C(15) 0.064(3) 0.048(3) 0.051(3) 0.004(2) 0.009(2) -0.014(2) C(16) 0.053(3) 0.040(3) 0.053(3) 0.003(2) 0.007(2) -0.010(2) C(17) 0.064(3) 0.073(4) 0.076(4) -0.028(3) 0.030(3) -0.015(3) C(18) 0.103(5) 0.058(4) 0.072(4) -0.018(4) 0.001(4) -0.020(3) C(19) 0.072(3) 0.065(4) 0.067(3) -0.003(3) 0.034(3) -0.012(3) C(20) 0.040(2) 0.034(2) 0.039(2) 0.004(2) 0.008(2) 0.001(2) C(21) 0.057(3) 0.055(3) 0.043(2) 0.021(2) 0.012(2) 0.006(2) C(22) 0.070(3) 0.069(4) 0.052(3) 0.034(3) 0.015(3) 0.011(3) C(23) 0.067(3) 0.051(3) 0.049(3) 0.006(3) 0.006(3) 0.010(2) C(24) 0.075(4) 0.060(3) 0.046(3) -0.011(3) 0.014(3) 0.011(2) C(25) 0.052(3) 0.049(3) 0.039(2) -0.005(2) 0.009(2) 0.002(2) C(26) 0.081(4) 0.144(7) 0.068(4) 0.063(4) 0.043(3) 0.037(4) C(27) 0.101(5) 0.069(4) 0.074(4) 0.016(4) 0.005(4) 0.027(3) C(28) 0.049(3) 0.096(5) 0.056(3) -0.001(3) 0.022(2) 0.006(3) C(29) 0.032(2) 0.030(2) 0.048(2) 0.004(1) 0.018(2) 0.007(2) C(30) 0.033(2) 0.040(3) 0.045(2) 0.006(2) 0.021(2) 0.004(2) C(31) 0.034(2) 0.046(2) 0.046(2) 0.006(2) 0.019(2) 0.000(2) C(32) 0.036(2) 0.115(5) 0.049(3) 0.008(3) 0.022(2) -0.013(3) C(33) 0.034(2) 0.038(3) 0.040(2) 0.001(2) 0.012(2) 0.001(2) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 Mn(1) N(1) 2.006(4) . . yes Mn(1) N(1) 2.006(4) . 3_757 yes Mn(1) N(2) 2.011(3) . . yes Mn(1) N(2) 2.011(3) . 3_757 yes Cl(1) C(34) 1.714(7) . . yes Cl(2) C(43) 1.498(10) . . yes Cl(3) C(40) 1.14(2) . . yes N(1) C(1) 1.380(5) . . yes N(1) C(4) 1.389(5) . . yes N(2) C(6) 1.382(6) . . yes N(2) C(9) 1.373(5) . . yes N(3) C(33) 1.172(6) . . yes N(4) C(29) 1.356(5) . . yes N(4) C(33) 1.298(7) . . yes C(1) C(2) 1.424(6) . . yes C(1) C(10) 1.405(6) . 3_757 yes C(2) C(3) 1.331(6) . . yes C(2) H(1) 0.950 . . no C(3) C(4) 1.433(6) . . yes C(3) H(2) 0.950 . . no C(4) C(5) 1.390(6) . . yes C(5) C(6) 1.392(6) . . yes C(5) C(11) 1.516(6) . . yes C(6) C(7) 1.433(6) . . yes C(7) C(8) 1.326(7) . . yes C(7) H(3) 0.950 . . no C(8) C(9) 1.428(6) . . yes C(8) H(4) 0.950 . . no C(9) C(10) 1.400(6) . . yes C(10) C(20) 1.500(6) . . yes C(11) C(12) 1.400(8) . . yes C(11) C(16) 1.398(8) . . yes C(12) C(13) 1.399(8) . . yes C(12) C(17) 1.494(10) . . yes C(13) C(14) 1.390(10) . . yes C(13) H(5) 0.950 . . no C(14) C(15) 1.365(9) . . yes C(14) C(18) 1.512(9) . . yes C(15) C(16) 1.395(8) . . yes C(15) H(6) 0.950 . . no C(16) C(19) 1.507(9) . . yes C(17) H(7) 0.950 . . no C(17) H(8) 0.950 . . no C(17) H(9) 0.950 . . no C(18) H(10) 0.950 . . no C(18) H(11) 0.950 . . no C(18) H(12) 0.950 . . no C(19) H(13) 0.950 . . no C(19) H(14) 0.950 . . no C(19) H(15) 0.950 . . no C(20) C(21) 1.396(8) . . yes C(20) C(25) 1.394(8) . . yes C(21) C(22) 1.393(8) . . yes C(21) C(26) 1.52(1) . . yes C(22) C(23) 1.371(10) . . yes C(22) H(16) 0.950 . . no C(23) C(24) 1.384(10) . . yes C(23) C(27) 1.523(9) . . yes C(24) C(25) 1.398(8) . . yes C(24) H(17) 0.950 . . no C(25) C(28) 1.513(9) . . yes C(26) H(18) 0.950 . . no C(26) H(19) 0.950 . . no C(26) H(20) 0.950 . . no C(27) H(21) 0.950 . . no C(27) H(22) 0.950 . . no C(27) H(23) 0.950 . . no C(28) H(24) 0.950 . . no C(28) H(25) 0.950 . . no C(28) H(26) 0.950 . . no C(29) C(30) 1.407(7) . . yes C(29) C(31) 1.436(7) . 3_857 yes C(30) C(31) 1.368(6) . . yes C(30) H(27) 0.950 . . no C(31) C(32) 1.519(8) . . yes C(32) H(28) 0.950 . . no C(32) H(29) 0.950 . . no C(32) H(30) 0.950 . . no C(34) C(39) 1.395(9) . . yes C(34) C(35) 1.39(1) . . yes C(39) C(38) 1.39(1) . . yes C(38) C(37) 1.39(1) . . yes C(37) C(46) 1.39(1) . . yes C(46) C(35) 1.39(1) . . yes C(43) C(44) 1.39(1) . . yes C(43) C(42) 1.39(1) . . yes C(44) C(45) 1.39(1) . . yes C(45) C(40) 1.39(1) . . yes C(40) C(41) 1.39(1) . . yes C(41) C(42) 1.39(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) Mn(1) N(1) 180.0 . 1_555 3_757 yes N(1) Mn(1) N(2) 90.0(1) . 1_555 1_555 yes N(1) Mn(1) N(2) 90.0(1) . 1_555 3_757 yes N(1) Mn(1) N(2) 90.0(1) . 3_757 1_555 yes N(1) Mn(1) N(2) 90.0(1) . 3_757 3_757 yes N(2) Mn(1) N(2) 180.0 . 1_555 3_757 yes Mn(1) N(1) C(1) 127.6(3) . 1_555 1_555 yes Mn(1) N(1) C(4) 127.2(3) . 1_555 1_555 yes C(1) N(1) C(4) 105.2(3) . 1_555 1_555 yes Mn(1) N(2) C(6) 127.4(3) . 1_555 1_555 yes Mn(1) N(2) C(9) 127.0(3) . 1_555 1_555 yes C(6) N(2) C(9) 105.6(3) . 1_555 1_555 yes C(29) N(4) C(33) 120.2(4) . 1_555 1_555 yes N(1) C(1) C(2) 109.8(3) . 1_555 1_555 yes N(1) C(1) C(10) 125.3(4) . 1_555 3_757 yes C(2) C(1) C(10) 124.8(4) . 1_555 3_757 yes C(1) C(2) C(3) 108.1(4) . 1_555 1_555 yes C(1) C(2) H(1) 126.0 . 1_555 1_555 no C(3) C(2) H(1) 126.0 . 1_555 1_555 no C(2) C(3) C(4) 107.3(4) . 1_555 1_555 yes C(2) C(3) H(2) 126.3 . 1_555 1_555 no C(4) C(3) H(2) 126.3 . 1_555 1_555 no N(1) C(4) C(3) 109.6(3) . 1_555 1_555 yes N(1) C(4) C(5) 125.2(4) . 1_555 1_555 yes C(3) C(4) C(5) 125.2(4) . 1_555 1_555 yes C(4) C(5) C(6) 125.1(4) . 1_555 1_555 yes C(4) C(5) C(11) 117.3(4) . 1_555 1_555 yes C(6) C(5) C(11) 117.6(4) . 1_555 1_555 yes N(2) C(6) C(5) 125.1(4) . 1_555 1_555 yes N(2) C(6) C(7) 109.6(4) . 1_555 1_555 yes C(5) C(6) C(7) 125.3(4) . 1_555 1_555 yes C(6) C(7) C(8) 107.1(4) . 1_555 1_555 yes C(6) C(7) H(3) 126.4 . 1_555 1_555 no C(8) C(7) H(3) 126.4 . 1_555 1_555 no C(7) C(8) C(9) 108.2(4) . 1_555 1_555 yes C(7) C(8) H(4) 125.9 . 1_555 1_555 no C(9) C(8) H(4) 125.9 . 1_555 1_555 no N(2) C(9) C(8) 109.5(4) . 1_555 1_555 yes N(2) C(9) C(10) 126.3(4) . 1_555 1_555 yes C(8) C(9) C(10) 124.2(4) . 1_555 1_555 yes C(1) C(10) C(9) 123.7(4) . 3_757 1_555 yes C(1) C(10) C(20) 117.7(4) . 3_757 1_555 yes C(9) C(10) C(20) 118.6(4) . 1_555 1_555 yes C(5) C(11) C(12) 120.0(5) . 1_555 1_555 yes C(5) C(11) C(16) 119.0(4) . 1_555 1_555 yes C(12) C(11) C(16) 120.9(4) . 1_555 1_555 yes C(11) C(12) C(13) 118.2(6) . 1_555 1_555 yes C(11) C(12) C(17) 121.2(5) . 1_555 1_555 yes C(13) C(12) C(17) 120.6(6) . 1_555 1_555 yes C(12) C(13) C(14) 121.9(6) . 1_555 1_555 yes C(12) C(13) H(5) 119.0 . 1_555 1_555 no C(14) C(13) H(5) 119.0 . 1_555 1_555 no C(13) C(14) C(15) 118.0(5) . 1_555 1_555 yes C(13) C(14) C(18) 120.6(6) . 1_555 1_555 yes C(15) C(14) C(18) 121.4(6) . 1_555 1_555 yes C(14) C(15) C(16) 123.0(6) . 1_555 1_555 yes C(14) C(15) H(6) 118.5 . 1_555 1_555 no C(16) C(15) H(6) 118.5 . 1_555 1_555 no C(11) C(16) C(15) 117.9(5) . 1_555 1_555 yes C(11) C(16) C(19) 121.1(5) . 1_555 1_555 yes C(15) C(16) C(19) 121.0(6) . 1_555 1_555 yes C(12) C(17) H(7) 109.5 . 1_555 1_555 no C(12) C(17) H(8) 109.5 . 1_555 1_555 no C(12) C(17) H(9) 109.5 . 1_555 1_555 no H(7) C(17) H(8) 109.5 . 1_555 1_555 no H(7) C(17) H(9) 109.5 . 1_555 1_555 no H(8) C(17) H(9) 109.5 . 1_555 1_555 no C(14) C(18) H(10) 109.5 . 1_555 1_555 no C(14) C(18) H(11) 109.5 . 1_555 1_555 no C(14) C(18) H(12) 109.5 . 1_555 1_555 no H(10) C(18) H(11) 109.5 . 1_555 1_555 no H(10) C(18) H(12) 109.5 . 1_555 1_555 no H(11) C(18) H(12) 109.5 . 1_555 1_555 no C(16) C(19) H(13) 109.5 . 1_555 1_555 no C(16) C(19) H(14) 109.5 . 1_555 1_555 no C(16) C(19) H(15) 109.5 . 1_555 1_555 no H(13) C(19) H(14) 109.5 . 1_555 1_555 no H(13) C(19) H(15) 109.5 . 1_555 1_555 no H(14) C(19) H(15) 109.5 . 1_555 1_555 no C(10) C(20) C(21) 120.2(5) . 1_555 1_555 yes C(10) C(20) C(25) 119.6(4) . 1_555 1_555 yes C(21) C(20) C(25) 120.2(4) . 1_555 1_555 yes C(20) C(21) C(22) 119.3(6) . 1_555 1_555 yes C(20) C(21) C(26) 121.3(5) . 1_555 1_555 yes C(22) C(21) C(26) 119.4(6) . 1_555 1_555 yes C(21) C(22) C(23) 121.4(6) . 1_555 1_555 yes C(21) C(22) H(16) 119.3 . 1_555 1_555 no C(23) C(22) H(16) 119.3 . 1_555 1_555 no C(22) C(23) C(24) 119.0(5) . 1_555 1_555 yes C(22) C(23) C(27) 122.4(6) . 1_555 1_555 yes C(24) C(23) C(27) 118.5(6) . 1_555 1_555 yes C(23) C(24) C(25) 121.4(6) . 1_555 1_555 yes C(23) C(24) H(17) 119.3 . 1_555 1_555 no C(25) C(24) H(17) 119.3 . 1_555 1_555 no C(20) C(25) C(24) 118.7(5) . 1_555 1_555 yes C(20) C(25) C(28) 120.5(5) . 1_555 1_555 yes C(24) C(25) C(28) 120.7(6) . 1_555 1_555 yes C(21) C(26) H(18) 109.5 . 1_555 1_555 no C(21) C(26) H(19) 109.5 . 1_555 1_555 no C(21) C(26) H(20) 109.5 . 1_555 1_555 no H(18) C(26) H(19) 109.5 . 1_555 1_555 no H(18) C(26) H(20) 109.5 . 1_555 1_555 no H(19) C(26) H(20) 109.5 . 1_555 1_555 no C(23) C(27) H(21) 109.5 . 1_555 1_555 no C(23) C(27) H(22) 109.5 . 1_555 1_555 no C(23) C(27) H(23) 109.5 . 1_555 1_555 no H(21) C(27) H(22) 109.5 . 1_555 1_555 no H(21) C(27) H(23) 109.5 . 1_555 1_555 no H(22) C(27) H(23) 109.5 . 1_555 1_555 no C(25) C(28) H(24) 109.5 . 1_555 1_555 no C(25) C(28) H(25) 109.5 . 1_555 1_555 no C(25) C(28) H(26) 109.5 . 1_555 1_555 no H(24) C(28) H(25) 109.5 . 1_555 1_555 no H(24) C(28) H(26) 109.5 . 1_555 1_555 no H(25) C(28) H(26) 109.5 . 1_555 1_555 no N(4) C(29) C(30) 123.8(4) . 1_555 1_555 yes N(4) C(29) C(31) 117.2(4) . 1_555 3_857 yes C(30) C(29) C(31) 119.0(4) . 1_555 3_857 yes C(29) C(30) C(31) 122.0(5) . 1_555 1_555 yes C(29) C(30) H(27) 119.0 . 1_555 1_555 no C(31) C(30) H(27) 119.0 . 1_555 1_555 no C(29) C(31) C(30) 119.0(4) . 3_857 1_555 yes C(29) C(31) C(32) 118.8(4) . 3_857 1_555 yes C(30) C(31) C(32) 122.1(5) . 1_555 1_555 yes C(31) C(32) H(28) 109.5 . 1_555 1_555 no C(31) C(32) H(29) 109.5 . 1_555 1_555 no C(31) C(32) H(30) 109.5 . 1_555 1_555 no H(28) C(32) H(29) 109.5 . 1_555 1_555 no H(28) C(32) H(30) 109.5 . 1_555 1_555 no H(29) C(32) H(30) 109.5 . 1_555 1_555 no N(3) C(33) N(4) 172.8(5) . 1_555 1_555 yes Cl(1) C(34) C(39) 118.3(6) . 1_555 1_555 yes Cl(1) C(34) C(35) 121.6(5) . 1_555 1_555 yes C(39) C(34) C(35) 120.0(6) . 1_555 1_555 yes H(35) C(39) C(34) 120.0 . 1_555 1_555 no H(35) C(39) C(38) 120.0 . 1_555 1_555 no C(34) C(39) C(38) 120.0(7) . 1_555 1_555 yes H(34) C(38) C(39) 120.0 . 1_555 1_555 no H(34) C(38) C(37) 120.0 . 1_555 1_555 no C(39) C(38) C(37) 120.0(7) . 1_555 1_555 yes H(33) C(37) C(38) 121.4 . 1_555 1_555 no H(33) C(37) C(46) 118.3 . 1_555 1_555 no C(38) C(37) C(46) 120.0(7) . 1_555 1_555 yes H(32) C(46) C(37) 117.5 . 1_555 1_555 no H(32) C(46) C(35) 118.6 . 1_555 1_555 no C(37) C(46) C(35) 120.0(7) . 1_555 1_555 yes H(31) C(35) C(34) 121.6 . 1_555 1_555 no H(31) C(35) C(46) 118.2 . 1_555 1_555 no C(34) C(35) C(46) 120.0(6) . 1_555 1_555 yes Cl(2) C(43) C(44) 121.3(7) . 1_555 1_555 yes Cl(2) C(43) C(42) 118.6(7) . 1_555 1_555 yes C(44) C(43) C(42) 120.0(7) . 1_555 1_555 yes H(38) C(44) C(43) 120.0 . 1_555 1_555 no H(38) C(44) C(45) 120.0 . 1_555 1_555 no C(43) C(44) C(45) 120.0(7) . 1_555 1_555 yes H(39) C(45) C(44) 120.0 . 1_555 1_555 no H(39) C(45) C(40) 120.0 . 1_555 1_555 no C(44) C(45) C(40) 120.0(8) . 1_555 1_555 yes Cl(3) C(40) C(45) 124(1) . 1_555 1_555 yes Cl(3) C(40) C(41) 115(1) . 1_555 1_555 yes C(45) C(40) C(41) 120.0(7) . 1_555 1_555 yes H(36) C(41) C(40) 120.0 . 1_555 1_555 no H(36) C(41) C(42) 120.0 . 1_555 1_555 no C(40) C(41) C(42) 120.0(8) . 1_555 1_555 yes H(37) C(42) C(43) 120.0 . 1_555 1_555 no H(37) C(42) C(41) 120.0 . 1_555 1_555 no C(43) C(42) C(41) 120.0(7) . 1_555 1_555 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 Mn(1) N(1) C(1) C(2) 178.5(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(1) C(10) -1.2(7) 1_555 1_555 1_555 3_757 yes Mn(1) N(1) C(4) C(3) -178.8(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(4) C(5) 2.2(7) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(1) C(2) -178.5(3) 1_555 3_757 3_757 3_757 yes Mn(1) N(1) C(1) C(10) 1.2(7) 1_555 3_757 3_757 1_555 yes Mn(1) N(1) C(4) C(3) 178.8(3) 1_555 3_757 3_757 3_757 yes Mn(1) N(1) C(4) C(5) -2.2(7) 1_555 3_757 3_757 3_757 yes Mn(1) N(2) C(6) C(5) 0.7(7) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(7) -179.4(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(9) C(8) 179.8(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(9) C(10) 0.6(7) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(5) -0.7(7) 1_555 3_757 3_757 3_757 yes Mn(1) N(2) C(6) C(7) 179.4(3) 1_555 3_757 3_757 3_757 yes Mn(1) N(2) C(9) C(8) -179.8(3) 1_555 3_757 3_757 3_757 yes Mn(1) N(2) C(9) C(10) -0.6(7) 1_555 3_757 3_757 3_757 yes Cl(1) C(34) C(39) C(38) 176.3(6) 1_555 1_555 1_555 1_555 yes Cl(1) C(34) C(35) C(46) -176.1(6) 1_555 1_555 1_555 1_555 yes Cl(2) C(43) C(44) C(45) 177.0(8) 1_555 1_555 1_555 1_555 yes Cl(2) C(43) C(42) C(41) -177.1(7) 1_555 1_555 1_555 1_555 yes Cl(3) C(40) C(45) C(44) 173(1) 1_555 1_555 1_555 1_555 yes Cl(3) C(40) C(41) C(42) -174(1) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(1) C(1) 101.4 1_555 1_555 3_757 3_757 yes N(1) Mn(1) N(1) C(4) -77.3 1_555 1_555 3_757 3_757 yes N(1) Mn(1) N(2) C(6) -0.2(4) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(9) 179.3(4) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(6) -179.8(4) 1_555 1_555 3_757 3_757 yes N(1) Mn(1) N(2) C(9) 0.7(4) 1_555 1_555 3_757 3_757 yes N(1) C(1) C(2) C(3) 0.6(6) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(10) C(9) 1.6(8) 1_555 1_555 3_757 3_757 yes N(1) C(1) C(10) C(20) -175.8(5) 1_555 1_555 3_757 3_757 yes N(1) C(4) C(3) C(2) 0.2(6) 1_555 1_555 1_555 1_555 yes N(1) C(4) C(5) C(6) -1.6(8) 1_555 1_555 1_555 1_555 yes N(1) C(4) C(5) C(11) -179.8(5) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(1) -179.8(4) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(4) -1.1(4) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(1) -0.2(4) 1_555 1_555 3_757 3_757 yes N(2) Mn(1) N(1) C(4) -178.9(4) 1_555 1_555 3_757 3_757 yes N(2) C(6) C(5) C(4) 0.1(8) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(11) 178.3(5) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) -1.1(6) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) C(7) -0.1(6) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(10) C(1) 0.6(8) 1_555 1_555 1_555 3_757 yes N(2) C(9) C(10) C(20) -176.8(5) 1_555 1_555 1_555 1_555 yes N(3) C(33) N(4) C(29) 155(3) 1_555 1_555 1_555 1_555 yes N(4) C(29) C(30) C(31) -179.7(5) 1_555 1_555 1_555 1_555 yes N(4) C(29) C(31) C(30) 179.7(4) 1_555 1_555 3_857 3_857 yes N(4) C(29) C(31) C(32) -0.4(7) 1_555 1_555 3_857 3_857 yes C(1) N(1) C(4) C(3) 0.1(5) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(4) C(5) -178.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.5(6) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(8) 178.5(5) 1_555 3_757 3_757 3_757 yes C(1) C(10) C(20) C(21) -90.6(6) 1_555 3_757 3_757 3_757 yes C(1) C(10) C(20) C(25) 90.7(6) 1_555 3_757 3_757 3_757 yes C(2) C(1) N(1) C(4) -0.4(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(9) -178.2(5) 1_555 1_555 3_757 3_757 yes C(2) C(1) C(10) C(20) 4.4(8) 1_555 1_555 3_757 3_757 yes C(2) C(3) C(4) C(5) 179.2(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(10) -179.7(5) 1_555 1_555 1_555 3_757 yes C(3) C(4) C(5) C(6) 179.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(11) 1.3(8) 1_555 1_555 1_555 1_555 yes C(4) N(1) C(1) C(10) 179.8(5) 1_555 1_555 1_555 3_757 yes C(4) C(5) C(6) C(7) -179.8(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(11) C(12) -86.5(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(11) C(16) 94.9(6) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) -178.9(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 178.8(5) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(12) C(13) -178.9(4) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(12) C(17) 2.2(7) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(16) C(15) 178.6(4) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(16) C(19) 0.0(7) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) -0.6(5) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(10) -179.8(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(11) C(12) 95.1(6) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(11) C(16) -83.5(6) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0.7(6) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) 1.0(5) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(11) -1.6(8) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 179.1(5) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(20) 4.1(8) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(20) C(21) -91.8(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(20) C(25) 86.8(6) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(21) C(22) -179.6(5) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(21) C(26) 3.4(8) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(25) C(24) 178.9(5) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(25) C(28) -1.4(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0.5(8) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 0.1(8) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 0.0(7) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(19) -178.6(5) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -0.4(8) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(18) -179.6(5) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) -0.4(7) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0.0(8) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) 179.4(5) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(19) 178.8(5) 1_555 1_555 1_555 1_555 yes C(16) C(11) C(12) C(17) -179.2(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(18) 179.2(5) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0.1(9) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) 1.3(8) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) -2.5(7) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(28) 177.2(5) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -1.3(9) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(27) -178.8(6) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) 1.8(8) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0.6(9) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(21) C(26) 177.2(6) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(28) -178.4(6) 1_555 1_555 1_555 1_555 yes C(25) C(20) C(21) C(26) -175.2(5) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(27) 178.2(6) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) -179.3(5) 1_555 1_555 1_555 1_555 yes C(30) C(29) N(4) C(33) 3.7(7) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(31) C(32) -179.3(5) 1_555 1_555 3_857 3_857 yes C(31) C(29) N(4) C(33) 175.1(4) 1_555 3_857 3_857 3_857 yes C(34) C(39) C(38) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(46) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(39) C(34) C(35) C(46) 0(1) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(46) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(34) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(46) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(40) 0(1) 1_555 1_555 1_555 1_555 yes C(43) C(42) C(41) C(40) 0(1) 1_555 1_555 1_555 1_555 yes C(44) C(43) C(42) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(40) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(45) C(44) C(43) C(42) 0(1) 1_555 1_555 1_555 1_555 yes C(45) C(40) C(41) C(42) 0(1) 1_555 1_555 1_555 1_555 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 Mn(1) C(33) 3.379(5) . . ? Mn(1) C(33) 3.379(5) . 3_757 ? Cl(1) C(39) 2.674(8) . . ? Cl(1) C(35) 2.717(9) . . ? Cl(1) C(32) 3.531(8) . 3_858 ? Cl(2) C(44) 2.52(1) . . ? Cl(2) C(19) 3.60(1) . 1_655 ? Cl(3) C(42) 3.41(2) . . ? Cl(3) C(44) 3.48(2) . . ? N(1) N(3) 2.985(6) . 3_757 ? N(1) N(3) 3.060(6) . . ? N(2) N(3) 2.987(6) . . ? N(2) N(3) 3.065(5) . 3_757 ? N(4) C(18) 3.480(9) . 4_554 ? N(4) C(42) 3.552(8) . 3_857 ? C(14) C(38) 3.479(10) . . ? C(15) C(38) 3.515(9) . . ? C(18) C(29) 3.539(8) . 4_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_MnTMP.DCNQI-OMe.p-xy _database_code_CSD 138305 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C90 H90 N8 Mn O2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1370.69 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.795(2) _cell_length_b 14.082(2) _cell_length_c 12.042(2) _cell_angle_alpha 104.33(1) _cell_angle_beta 95.09(2) _cell_angle_gamma 111.35(1) _cell_volume 1919.2(7) _cell_formula_units_Z 1 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 223.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.130 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.186 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.226 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.979 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 11637 _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_theta_max 30.04 _diffrn_measured_fraction_theta_max 0.9974 _diffrn_reflns_theta_full 30.04 _diffrn_measured_fraction_theta_full 0.9974 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 3.20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11174 _reflns_number_gt 8160 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.0850 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 11174 _refine_ls_number_parameters 458 _refine_ls_goodness_of_fit_ref 1.657 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00060|Fo|^2^]' _refine_ls_shift/su_max 1.7754 _refine_diff_density_max 1.47 _refine_diff_density_min -1.16 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mn' 'Mn' 0.337 0.728 ;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 Mn(1) Mn 1.0000 0.0000 1.0000 0.02093(9) Uani 1.00 d S . . O(1) O 0.5785(2) 0.2070(2) 1.1412(2) 0.0530(5) Uani 1.00 d . . . N(1) N 1.0149(1) -0.0881(1) 1.1036(1) 0.0252(4) Uani 1.00 d . . . N(2) N 0.8774(1) -0.1313(1) 0.8828(1) 0.0246(3) Uani 1.00 d . . . N(3) N 0.8708(2) 0.0413(2) 1.0940(2) 0.0374(5) Uani 1.00 d . . . N(4) N 0.7260(2) 0.1179(2) 1.1119(2) 0.0399(5) Uani 1.00 d . . . C(1) C 1.0851(2) -0.0520(2) 1.2115(2) 0.0271(4) Uani 1.00 d . . . C(2) C 1.0702(2) -0.1403(2) 1.2570(2) 0.0339(5) Uani 1.00 d . . . C(3) C 0.9926(2) -0.2290(2) 1.1760(2) 0.0341(5) Uani 1.00 d . . . C(4) C 0.9574(2) -0.1967(2) 1.0800(2) 0.0276(4) Uani 1.00 d . . . C(5) C 0.8768(2) -0.2669(2) 0.9795(2) 0.0284(4) Uani 1.00 d . . . C(6) C 0.8406(2) -0.2346(1) 0.8885(2) 0.0277(4) Uani 1.00 d . . . C(7) C 0.7600(2) -0.3064(2) 0.7833(2) 0.0343(5) Uani 1.00 d . . . C(8) C 0.7495(2) -0.2469(2) 0.7137(2) 0.0328(5) Uani 1.00 d . . . C(9) C 0.8235(2) -0.1380(2) 0.7751(2) 0.0262(4) Uani 1.00 d . . . C(10) C 0.8400(2) -0.0532(2) 0.7295(2) 0.0270(4) Uani 1.00 d . . . C(11) C 0.8336(2) -0.3843(2) 0.9649(2) 0.0307(4) Uani 1.00 d . . . C(12) C 0.7346(2) -0.4361(2) 1.0034(2) 0.0407(6) Uani 1.00 d . . . C(13) C 0.6964(2) -0.5461(2) 0.9849(3) 0.0475(7) Uani 1.00 d . . . C(14) C 0.7549(2) -0.6043(2) 0.9312(2) 0.0457(6) Uani 1.00 d . . . C(15) C 0.8535(2) -0.5507(2) 0.8969(2) 0.0433(6) Uani 1.00 d . . . C(16) C 0.8944(2) -0.4411(2) 0.9121(2) 0.0355(5) Uani 1.00 d . . . C(17) C 0.6700(3) -0.3750(3) 1.0633(4) 0.067(1) Uani 1.00 d . . . C(18) C 0.7116(3) -0.7235(2) 0.9119(4) 0.0667(9) Uani 1.00 d . . . C(19) C 1.0020(3) -0.3864(2) 0.8714(3) 0.0499(7) Uani 1.00 d . . . C(20) C 0.7812(2) -0.0755(2) 0.6073(2) 0.0313(5) Uani 1.00 d . . . C(21) C 0.6804(2) -0.0594(2) 0.5846(2) 0.0375(5) Uani 1.00 d . . . C(22) C 0.6344(2) -0.0741(2) 0.4695(2) 0.0476(7) Uani 1.00 d . . . C(23) C 0.6843(3) -0.1039(2) 0.3770(2) 0.0505(7) Uani 1.00 d . . . C(24) C 0.7820(3) -0.1220(2) 0.4011(2) 0.0491(7) Uani 1.00 d . . . C(25) C 0.8315(2) -0.1086(2) 0.5147(2) 0.0394(6) Uani 1.00 d . . . C(26) C 0.6234(3) -0.0247(3) 0.6815(3) 0.0569(9) Uani 1.00 d . . . C(27) C 0.6345(4) -0.1168(4) 0.2530(3) 0.079(1) Uani 1.00 d . . . C(28) C 0.9392(3) -0.1271(3) 0.5376(3) 0.0578(9) Uani 1.00 d . . . C(29) C 0.8004(2) 0.0745(2) 1.0995(2) 0.0334(5) Uani 1.00 d . . . C(30) C 0.6165(2) 0.0575(2) 1.0558(2) 0.0317(5) Uani 1.00 d . . . C(31) C 0.5348(2) 0.1053(2) 1.0708(2) 0.0343(5) Uani 1.00 d . . . C(32) C 0.5774(2) -0.0489(2) 0.9831(2) 0.0324(5) Uani 1.00 d . . . C(33) C 0.5021(3) 0.2594(3) 1.1597(4) 0.0695(10) Uani 1.00 d . . . C(34) C 0.2082(4) 0.6727(3) 0.4979(4) 0.083(1) Uani 1.00 d . . . C(35) C 0.2260(3) 0.6934(3) 0.6184(3) 0.071(1) Uani 1.00 d . . . C(36) C 0.2018(3) 0.6130(3) 0.6678(3) 0.068(1) Uani 1.00 d . . . C(37) C 0.1539(4) 0.5081(3) 0.6028(4) 0.073(1) Uani 1.00 d . . . C(38) C 0.1345(5) 0.4857(3) 0.4834(4) 0.088(1) Uani 1.00 d . . . C(39) C 0.1604(4) 0.5653(4) 0.4307(3) 0.086(1) Uani 1.00 d . . . C(40) C 0.2400(7) 0.7608(5) 0.4428(7) 0.152(3) Uani 1.00 d . . . C(41) C 0.1264(6) 0.4201(4) 0.6585(5) 0.115(2) Uani 1.00 d . . . C(42) C 0.4430(5) 0.4911(4) 0.5883(5) 0.095(2) Uani 1.00 d . . . C(43) C 0.5126(4) 0.4385(3) 0.5709(4) 0.079(1) Uani 1.00 d . . . C(44) C 0.5309(6) 0.3760(5) 0.6492(6) 0.125(2) Uani 1.00 d . . . C(45) C 0.5701(5) 0.4477(4) 0.4804(5) 0.102(2) Uani 1.00 d . . . H(1) H 1.1079 -0.1369 1.3304 0.0407 Uiso 1.00 calc . . . H(2) H 0.9661 -0.2997 1.1814 0.0409 Uiso 1.00 calc . . . H(3) H 0.7213 -0.3817 0.7658 0.0411 Uiso 1.00 calc . . . H(4) H 0.7020 -0.2725 0.6384 0.0394 Uiso 1.00 calc . . . H(5) H 0.6285 -0.5820 1.0098 0.0570 Uiso 1.00 calc . . . H(6) H 0.8951 -0.5895 0.8615 0.0520 Uiso 1.00 calc . . . H(7) H 0.7071 -0.3017 1.0681 0.0809 Uiso 1.00 calc . . . H(8) H 0.5940 -0.4031 1.0198 0.0809 Uiso 1.00 calc . . . H(9) H 0.6680 -0.3815 1.1398 0.0809 Uiso 1.00 calc . . . H(10) H 0.6435 -0.7467 0.9417 0.0800 Uiso 1.00 calc . . . H(11) H 0.6961 -0.7596 0.8305 0.0800 Uiso 1.00 calc . . . H(12) H 0.7682 -0.7392 0.9512 0.0800 Uiso 1.00 calc . . . H(13) H 1.0641 -0.3948 0.9110 0.0599 Uiso 1.00 calc . . . H(14) H 0.9920 -0.4174 0.7895 0.0599 Uiso 1.00 calc . . . H(15) H 1.0176 -0.3125 0.8879 0.0599 Uiso 1.00 calc . . . H(16) H 0.5662 -0.0632 0.4538 0.0571 Uiso 1.00 calc . . . H(17) H 0.8163 -0.1441 0.3383 0.0589 Uiso 1.00 calc . . . H(18) H 0.6654 -0.0178 0.7543 0.0683 Uiso 1.00 calc . . . H(19) H 0.6212 0.0421 0.6822 0.0683 Uiso 1.00 calc . . . H(20) H 0.5475 -0.0766 0.6692 0.0683 Uiso 1.00 calc . . . H(21) H 0.5678 -0.1020 0.2521 0.0952 Uiso 1.00 calc . . . H(22) H 0.6894 -0.0685 0.2232 0.0952 Uiso 1.00 calc . . . H(23) H 0.6152 -0.1880 0.2059 0.0952 Uiso 1.00 calc . . . H(24) H 0.9255 -0.1988 0.4966 0.0693 Uiso 1.00 calc . . . H(25) H 0.9987 -0.0795 0.5115 0.0693 Uiso 1.00 calc . . . H(26) H 0.9612 -0.1148 0.6191 0.0693 Uiso 1.00 calc . . . H(27) H 0.5429 0.3301 1.2105 0.0835 Uiso 1.00 calc . . . H(28) H 0.4695 0.2618 1.0870 0.0835 Uiso 1.00 calc . . . H(29) H 0.4430 0.2211 1.1940 0.0835 Uiso 1.00 calc . . . H(30) H 0.2556 0.7653 0.6673 0.0846 Uiso 1.00 calc . . . H(31) H 0.2189 0.6305 0.7506 0.0810 Uiso 1.00 calc . . . H(32) H 0.1023 0.4131 0.4359 0.1054 Uiso 1.00 calc . . . H(33) H 0.1457 0.5472 0.3478 0.1036 Uiso 1.00 calc . . . H(34) H 0.3198 0.8035 0.4674 0.1821 Uiso 1.00 calc . . . H(35) H 0.2219 0.7310 0.3602 0.1821 Uiso 1.00 calc . . . H(36) H 0.1986 0.8038 0.4660 0.1821 Uiso 1.00 calc . . . H(37) H 0.0470 0.3758 0.6353 0.1386 Uiso 1.00 calc . . . H(38) H 0.1693 0.3787 0.6344 0.1386 Uiso 1.00 calc . . . H(39) H 0.1456 0.4501 0.7412 0.1386 Uiso 1.00 calc . . . H(40) H 0.4842 0.3775 0.7062 0.1499 Uiso 1.00 calc . . . H(41) H 0.5111 0.3040 0.6040 0.1499 Uiso 1.00 calc . . . H(42) H 0.6091 0.4067 0.6872 0.1499 Uiso 1.00 calc . . . H(43) H 0.6303 -0.0822 0.9716 0.0405 Uiso 1.00 calc . . . H(45) H 0.3974 0.4829 0.6492 0.1171 Uiso 1.00 calc . . . H(48) H 0.6222 0.4116 0.4664 0.1273 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 Mn(1) 0.0208(2) 0.0209(2) 0.0220(2) 0.0087(1) 0.0009(1) 0.0085(1) O(1) 0.0381(9) 0.0444(10) 0.070(1) 0.0240(8) 0.0025(8) -0.0024(9) N(1) 0.0277(7) 0.0232(7) 0.0249(7) 0.0104(6) 0.0002(6) 0.0089(6) N(2) 0.0248(7) 0.0232(7) 0.0253(7) 0.0094(6) 0.0002(5) 0.0084(6) N(3) 0.0293(8) 0.045(1) 0.0398(10) 0.0176(8) 0.0072(7) 0.0106(8) N(4) 0.0300(9) 0.042(1) 0.049(1) 0.0193(8) 0.0063(8) 0.0094(9) C(1) 0.0308(9) 0.0283(9) 0.0247(8) 0.0137(7) 0.0018(7) 0.0106(7) C(2) 0.042(1) 0.0337(10) 0.0294(9) 0.0152(8) 0.0016(8) 0.0167(8) C(3) 0.041(1) 0.0298(9) 0.0344(10) 0.0129(8) 0.0027(8) 0.0184(8) C(4) 0.0314(9) 0.0245(8) 0.0288(9) 0.0116(7) 0.0034(7) 0.0115(7) C(5) 0.0301(9) 0.0233(8) 0.0321(9) 0.0097(7) 0.0024(7) 0.0114(7) C(6) 0.0275(8) 0.0233(8) 0.0300(9) 0.0081(7) 0.0006(7) 0.0086(7) C(7) 0.0341(10) 0.0255(9) 0.0340(10) 0.0061(7) -0.0053(8) 0.0061(8) C(8) 0.0322(9) 0.0288(9) 0.0301(9) 0.0079(8) -0.0046(7) 0.0063(7) C(9) 0.0254(8) 0.0272(8) 0.0256(8) 0.0109(7) 0.0003(6) 0.0080(7) C(10) 0.0295(8) 0.0294(9) 0.0232(8) 0.0132(7) 0.0008(6) 0.0092(7) C(11) 0.0333(9) 0.0241(8) 0.0326(9) 0.0083(7) -0.0004(7) 0.0119(7) C(12) 0.036(1) 0.031(1) 0.055(1) 0.0097(8) 0.0082(10) 0.0187(10) C(13) 0.040(1) 0.034(1) 0.065(2) 0.0044(9) 0.009(1) 0.024(1) C(14) 0.053(1) 0.0237(9) 0.051(1) 0.0066(9) -0.004(1) 0.0134(9) C(15) 0.055(1) 0.029(1) 0.047(1) 0.0192(10) 0.008(1) 0.0104(9) C(16) 0.041(1) 0.0289(9) 0.036(1) 0.0121(8) 0.0055(8) 0.0124(8) C(17) 0.055(2) 0.054(2) 0.108(3) 0.026(1) 0.041(2) 0.035(2) C(18) 0.074(2) 0.026(1) 0.090(2) 0.009(1) 0.006(2) 0.020(1) C(19) 0.053(1) 0.042(1) 0.060(2) 0.020(1) 0.023(1) 0.018(1) C(20) 0.0353(10) 0.0314(9) 0.0237(8) 0.0106(8) -0.0024(7) 0.0092(7) C(21) 0.041(1) 0.040(1) 0.032(1) 0.0176(9) -0.0024(8) 0.0138(9) C(22) 0.051(1) 0.050(1) 0.039(1) 0.018(1) -0.012(1) 0.018(1) C(23) 0.062(2) 0.050(1) 0.029(1) 0.012(1) -0.008(1) 0.0160(10) C(24) 0.061(2) 0.055(1) 0.0244(10) 0.017(1) 0.0055(10) 0.0108(10) C(25) 0.044(1) 0.044(1) 0.0282(10) 0.0160(10) 0.0038(8) 0.0103(9) C(26) 0.056(2) 0.082(2) 0.048(1) 0.046(2) 0.006(1) 0.019(1) C(27) 0.100(3) 0.097(3) 0.033(1) 0.031(2) -0.012(2) 0.026(2) C(28) 0.057(2) 0.084(2) 0.042(1) 0.038(2) 0.017(1) 0.017(1) C(29) 0.0276(9) 0.039(1) 0.0336(10) 0.0139(8) 0.0067(7) 0.0101(8) C(30) 0.0291(9) 0.039(1) 0.0341(10) 0.0189(8) 0.0087(7) 0.0139(8) C(31) 0.0337(10) 0.037(1) 0.038(1) 0.0208(8) 0.0094(8) 0.0115(9) C(32) 0.0308(9) 0.040(1) 0.0350(10) 0.0219(8) 0.0097(8) 0.0138(8) C(33) 0.050(2) 0.047(2) 0.106(3) 0.031(1) 0.008(2) -0.004(2) C(34) 0.085(3) 0.073(2) 0.095(3) 0.032(2) -0.005(2) 0.038(2) C(35) 0.074(2) 0.059(2) 0.068(2) 0.029(2) -0.002(2) 0.002(2) C(36) 0.064(2) 0.081(2) 0.052(2) 0.025(2) 0.013(1) 0.014(2) C(37) 0.075(2) 0.072(2) 0.067(2) 0.023(2) 0.012(2) 0.027(2) C(38) 0.120(4) 0.057(2) 0.063(2) 0.018(2) -0.002(2) 0.010(2) C(39) 0.112(3) 0.078(3) 0.051(2) 0.026(2) -0.008(2) 0.016(2) C(40) 0.175(7) 0.110(5) 0.175(7) 0.044(4) -0.022(5) 0.089(5) C(41) 0.141(5) 0.089(3) 0.111(4) 0.023(3) 0.028(4) 0.054(3) C(42) 0.103(4) 0.098(3) 0.091(3) 0.042(3) 0.044(3) 0.028(3) C(43) 0.084(3) 0.059(2) 0.074(2) 0.016(2) 0.010(2) 0.008(2) C(44) 0.143(5) 0.089(4) 0.126(5) 0.026(4) 0.006(4) 0.042(4) C(45) 0.110(4) 0.097(4) 0.114(4) 0.056(3) 0.042(3) 0.027(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 Mn(1) N(1) 2.007(2) . . yes Mn(1) N(1) 2.007(2) . 2_757 yes Mn(1) N(2) 2.019(2) . . yes Mn(1) N(2) 2.019(2) . 2_757 yes O(1) C(31) 1.347(3) . . yes O(1) C(33) 1.425(3) . . yes N(1) C(1) 1.374(2) . . yes N(1) C(4) 1.374(2) . . yes N(2) C(6) 1.378(2) . . yes N(2) C(9) 1.378(2) . . yes N(3) C(29) 1.156(3) . . yes N(4) C(29) 1.306(3) . . yes N(4) C(30) 1.350(3) . . yes C(1) C(2) 1.438(3) . . yes C(1) C(10) 1.394(3) . 2_757 yes C(2) C(3) 1.349(3) . . yes C(2) H(1) 0.950 . . no C(3) C(4) 1.436(3) . . yes C(3) H(2) 0.950 . . no C(4) C(5) 1.396(3) . . yes C(5) C(6) 1.390(3) . . yes C(5) C(11) 1.497(3) . . yes C(6) C(7) 1.437(3) . . yes C(7) C(8) 1.353(3) . . yes C(7) H(3) 0.950 . . no C(8) C(9) 1.433(3) . . yes C(8) H(4) 0.950 . . no C(9) C(10) 1.392(3) . . yes C(10) C(20) 1.494(3) . . yes C(11) C(12) 1.397(3) . . yes C(11) C(16) 1.393(3) . . yes C(12) C(13) 1.395(3) . . yes C(12) C(17) 1.504(4) . . yes C(13) C(14) 1.386(4) . . yes C(13) H(5) 0.950 . . no C(14) C(15) 1.373(4) . . yes C(14) C(18) 1.512(3) . . yes C(15) C(16) 1.393(3) . . yes C(15) H(6) 0.950 . . no C(16) C(19) 1.504(4) . . yes C(17) H(7) 0.950 . . no C(17) H(8) 0.950 . . no C(17) H(9) 0.950 . . no C(18) H(10) 0.950 . . no C(18) H(11) 0.950 . . no C(18) H(12) 0.950 . . no C(19) H(13) 0.950 . . no C(19) H(14) 0.950 . . no C(19) H(15) 0.950 . . no C(20) C(21) 1.403(3) . . yes C(20) C(25) 1.402(3) . . yes C(21) C(22) 1.391(3) . . yes C(21) C(26) 1.504(4) . . yes C(22) C(23) 1.383(4) . . yes C(22) H(16) 0.950 . . no C(23) C(24) 1.384(4) . . yes C(23) C(27) 1.510(4) . . yes C(24) C(25) 1.393(3) . . yes C(24) H(17) 0.950 . . no C(25) C(28) 1.507(4) . . yes C(26) H(18) 0.950 . . no C(26) H(19) 0.950 . . no C(26) H(20) 0.950 . . no C(27) H(21) 0.950 . . no C(27) H(22) 0.950 . . no C(27) H(23) 0.950 . . no C(28) H(24) 0.950 . . no C(28) H(25) 0.950 . . no C(28) H(26) 0.950 . . no C(30) C(31) 1.437(3) . . yes C(30) C(32) 1.411(3) . . yes C(31) C(32) 1.364(3) . 2_657 yes C(32) H(43) 0.955 . . no C(33) H(27) 0.950 . . no C(33) H(28) 0.950 . . no C(33) H(29) 0.950 . . no C(34) C(35) 1.387(6) . . yes C(34) C(39) 1.396(6) . . yes C(34) C(40) 1.494(7) . . yes C(35) C(36) 1.357(6) . . yes C(35) H(30) 0.950 . . no C(36) C(37) 1.361(6) . . yes C(36) H(31) 0.950 . . no C(37) C(38) 1.372(6) . . yes C(37) C(41) 1.498(6) . . yes C(38) C(39) 1.375(6) . . yes C(38) H(32) 0.950 . . no C(39) H(33) 0.950 . . no C(40) H(34) 0.950 . . no C(40) H(35) 0.950 . . no C(40) H(36) 0.950 . . no C(41) H(37) 0.950 . . no C(41) H(38) 0.950 . . no C(41) H(39) 0.950 . . no C(42) C(43) 1.350(7) . . yes C(42) C(45) 1.375(8) . 2_666 yes C(42) H(45) 0.980 . . no C(43) C(44) 1.497(7) . . yes C(43) C(45) 1.375(7) . . yes C(44) H(40) 0.950 . . no C(44) H(41) 0.950 . . no C(44) H(42) 0.950 . . no C(45) H(48) 0.977 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Mn(1) N(1) 180.0 . 1_555 2_757 yes N(1) Mn(1) N(2) 90.14(6) . 1_555 1_555 yes N(1) Mn(1) N(2) 89.86(6) . 1_555 2_757 yes N(1) Mn(1) N(2) 89.86(6) . 2_757 1_555 yes N(1) Mn(1) N(2) 90.14(6) . 2_757 2_757 yes N(2) Mn(1) N(2) 180.0 . 1_555 2_757 yes C(31) O(1) C(33) 117.5(2) . 1_555 1_555 yes Mn(1) N(1) C(1) 126.8(1) . 1_555 1_555 yes Mn(1) N(1) C(4) 126.7(1) . 1_555 1_555 yes C(1) N(1) C(4) 106.5(1) . 1_555 1_555 yes Mn(1) N(2) C(6) 126.6(1) . 1_555 1_555 yes Mn(1) N(2) C(9) 127.0(1) . 1_555 1_555 yes C(6) N(2) C(9) 106.0(1) . 1_555 1_555 yes C(29) N(4) C(30) 117.9(2) . 1_555 1_555 yes N(1) C(1) C(2) 109.6(2) . 1_555 1_555 yes N(1) C(1) C(10) 126.7(2) . 1_555 2_757 yes C(2) C(1) C(10) 123.8(2) . 1_555 2_757 yes C(1) C(2) C(3) 107.1(2) . 1_555 1_555 yes C(1) C(2) H(1) 126.4 . 1_555 1_555 no C(3) C(2) H(1) 126.4 . 1_555 1_555 no C(2) C(3) C(4) 107.4(2) . 1_555 1_555 yes C(2) C(3) H(2) 126.3 . 1_555 1_555 no C(4) C(3) H(2) 126.3 . 1_555 1_555 no N(1) C(4) C(3) 109.4(2) . 1_555 1_555 yes N(1) C(4) C(5) 126.6(2) . 1_555 1_555 yes C(3) C(4) C(5) 124.0(2) . 1_555 1_555 yes C(4) C(5) C(6) 123.7(2) . 1_555 1_555 yes C(4) C(5) C(11) 118.1(2) . 1_555 1_555 yes C(6) C(5) C(11) 118.0(2) . 1_555 1_555 yes N(2) C(6) C(5) 126.2(2) . 1_555 1_555 yes N(2) C(6) C(7) 109.6(2) . 1_555 1_555 yes C(5) C(6) C(7) 124.2(2) . 1_555 1_555 yes C(6) C(7) C(8) 107.4(2) . 1_555 1_555 yes C(6) C(7) H(3) 126.3 . 1_555 1_555 no C(8) C(7) H(3) 126.3 . 1_555 1_555 no C(7) C(8) C(9) 107.0(2) . 1_555 1_555 yes C(7) C(8) H(4) 126.5 . 1_555 1_555 no C(9) C(8) H(4) 126.5 . 1_555 1_555 no N(2) C(9) C(8) 110.0(2) . 1_555 1_555 yes N(2) C(9) C(10) 125.9(2) . 1_555 1_555 yes C(8) C(9) C(10) 124.1(2) . 1_555 1_555 yes C(1) C(10) C(9) 123.6(2) . 2_757 1_555 yes C(1) C(10) C(20) 117.2(2) . 2_757 1_555 yes C(9) C(10) C(20) 119.0(2) . 1_555 1_555 yes C(5) C(11) C(12) 121.0(2) . 1_555 1_555 yes C(5) C(11) C(16) 118.6(2) . 1_555 1_555 yes C(12) C(11) C(16) 120.4(2) . 1_555 1_555 yes C(11) C(12) C(13) 118.7(2) . 1_555 1_555 yes C(11) C(12) C(17) 120.9(2) . 1_555 1_555 yes C(13) C(12) C(17) 120.4(2) . 1_555 1_555 yes C(12) C(13) C(14) 121.8(2) . 1_555 1_555 yes C(12) C(13) H(5) 119.1 . 1_555 1_555 no C(14) C(13) H(5) 119.1 . 1_555 1_555 no C(13) C(14) C(15) 118.2(2) . 1_555 1_555 yes C(13) C(14) C(18) 120.8(3) . 1_555 1_555 yes C(15) C(14) C(18) 121.0(3) . 1_555 1_555 yes C(14) C(15) C(16) 122.3(2) . 1_555 1_555 yes C(14) C(15) H(6) 118.9 . 1_555 1_555 no C(16) C(15) H(6) 118.9 . 1_555 1_555 no C(11) C(16) C(15) 118.7(2) . 1_555 1_555 yes C(11) C(16) C(19) 121.1(2) . 1_555 1_555 yes C(15) C(16) C(19) 120.2(2) . 1_555 1_555 yes C(12) C(17) H(7) 109.5 . 1_555 1_555 no C(12) C(17) H(8) 109.5 . 1_555 1_555 no C(12) C(17) H(9) 109.5 . 1_555 1_555 no H(7) C(17) H(8) 109.5 . 1_555 1_555 no H(7) C(17) H(9) 109.5 . 1_555 1_555 no H(8) C(17) H(9) 109.5 . 1_555 1_555 no C(14) C(18) H(10) 109.5 . 1_555 1_555 no C(14) C(18) H(11) 109.5 . 1_555 1_555 no C(14) C(18) H(12) 109.5 . 1_555 1_555 no H(10) C(18) H(11) 109.5 . 1_555 1_555 no H(10) C(18) H(12) 109.5 . 1_555 1_555 no H(11) C(18) H(12) 109.5 . 1_555 1_555 no C(16) C(19) H(13) 109.5 . 1_555 1_555 no C(16) C(19) H(14) 109.5 . 1_555 1_555 no C(16) C(19) H(15) 109.5 . 1_555 1_555 no H(13) C(19) H(14) 109.5 . 1_555 1_555 no H(13) C(19) H(15) 109.5 . 1_555 1_555 no H(14) C(19) H(15) 109.5 . 1_555 1_555 no C(10) C(20) C(21) 121.4(2) . 1_555 1_555 yes C(10) C(20) C(25) 118.6(2) . 1_555 1_555 yes C(21) C(20) C(25) 120.0(2) . 1_555 1_555 yes C(20) C(21) C(22) 118.6(2) . 1_555 1_555 yes C(20) C(21) C(26) 121.6(2) . 1_555 1_555 yes C(22) C(21) C(26) 119.8(2) . 1_555 1_555 yes C(21) C(22) C(23) 122.4(2) . 1_555 1_555 yes C(21) C(22) H(16) 118.8 . 1_555 1_555 no C(23) C(22) H(16) 118.8 . 1_555 1_555 no C(22) C(23) C(24) 118.0(2) . 1_555 1_555 yes C(22) C(23) C(27) 121.5(3) . 1_555 1_555 yes C(24) C(23) C(27) 120.4(3) . 1_555 1_555 yes C(23) C(24) C(25) 121.9(2) . 1_555 1_555 yes C(23) C(24) H(17) 119.1 . 1_555 1_555 no C(25) C(24) H(17) 119.1 . 1_555 1_555 no C(20) C(25) C(24) 119.0(2) . 1_555 1_555 yes C(20) C(25) C(28) 120.6(2) . 1_555 1_555 yes C(24) C(25) C(28) 120.3(2) . 1_555 1_555 yes C(21) C(26) H(18) 109.5 . 1_555 1_555 no C(21) C(26) H(19) 109.5 . 1_555 1_555 no C(21) C(26) H(20) 109.5 . 1_555 1_555 no H(18) C(26) H(19) 109.5 . 1_555 1_555 no H(18) C(26) H(20) 109.5 . 1_555 1_555 no H(19) C(26) H(20) 109.5 . 1_555 1_555 no C(23) C(27) H(21) 109.5 . 1_555 1_555 no C(23) C(27) H(22) 109.5 . 1_555 1_555 no C(23) C(27) H(23) 109.5 . 1_555 1_555 no H(21) C(27) H(22) 109.5 . 1_555 1_555 no H(21) C(27) H(23) 109.5 . 1_555 1_555 no H(22) C(27) H(23) 109.5 . 1_555 1_555 no C(25) C(28) H(24) 109.5 . 1_555 1_555 no C(25) C(28) H(25) 109.5 . 1_555 1_555 no C(25) C(28) H(26) 109.5 . 1_555 1_555 no H(24) C(28) H(25) 109.5 . 1_555 1_555 no H(24) C(28) H(26) 109.5 . 1_555 1_555 no H(25) C(28) H(26) 109.5 . 1_555 1_555 no N(3) C(29) N(4) 175.9(2) . 1_555 1_555 yes N(4) C(30) C(31) 117.6(2) . 1_555 1_555 yes N(4) C(30) C(32) 124.4(2) . 1_555 1_555 yes C(31) C(30) C(32) 118.0(2) . 1_555 1_555 yes O(1) C(31) C(30) 114.6(2) . 1_555 1_555 yes O(1) C(31) C(32) 124.6(2) . 1_555 2_657 yes C(30) C(31) C(32) 120.8(2) . 1_555 2_657 yes C(30) C(32) C(31) 121.2(2) . 1_555 2_657 yes C(30) C(32) H(43) 119.4 . 1_555 1_555 no C(31) C(32) H(43) 119.4 . 2_657 1_555 no O(1) C(33) H(27) 109.5 . 1_555 1_555 no O(1) C(33) H(28) 109.5 . 1_555 1_555 no O(1) C(33) H(29) 109.5 . 1_555 1_555 no H(27) C(33) H(28) 109.5 . 1_555 1_555 no H(27) C(33) H(29) 109.5 . 1_555 1_555 no H(28) C(33) H(29) 109.5 . 1_555 1_555 no C(35) C(34) C(39) 116.6(4) . 1_555 1_555 yes C(35) C(34) C(40) 121.8(5) . 1_555 1_555 yes C(39) C(34) C(40) 121.6(5) . 1_555 1_555 yes C(34) C(35) C(36) 121.4(3) . 1_555 1_555 yes C(34) C(35) H(30) 119.3 . 1_555 1_555 no C(36) C(35) H(30) 119.3 . 1_555 1_555 no C(35) C(36) C(37) 122.3(3) . 1_555 1_555 yes C(35) C(36) H(31) 118.9 . 1_555 1_555 no C(37) C(36) H(31) 118.9 . 1_555 1_555 no C(36) C(37) C(38) 117.4(4) . 1_555 1_555 yes C(36) C(37) C(41) 121.7(4) . 1_555 1_555 yes C(38) C(37) C(41) 120.9(4) . 1_555 1_555 yes C(37) C(38) C(39) 121.7(4) . 1_555 1_555 yes C(37) C(38) H(32) 119.1 . 1_555 1_555 no C(39) C(38) H(32) 119.1 . 1_555 1_555 no C(34) C(39) C(38) 120.6(4) . 1_555 1_555 yes C(34) C(39) H(33) 119.7 . 1_555 1_555 no C(38) C(39) H(33) 119.7 . 1_555 1_555 no C(34) C(40) H(34) 109.5 . 1_555 1_555 no C(34) C(40) H(35) 109.5 . 1_555 1_555 no C(34) C(40) H(36) 109.5 . 1_555 1_555 no H(34) C(40) H(35) 109.4 . 1_555 1_555 no H(34) C(40) H(36) 109.5 . 1_555 1_555 no H(35) C(40) H(36) 109.5 . 1_555 1_555 no C(37) C(41) H(37) 109.5 . 1_555 1_555 no C(37) C(41) H(38) 109.5 . 1_555 1_555 no C(37) C(41) H(39) 109.5 . 1_555 1_555 no H(37) C(41) H(38) 109.5 . 1_555 1_555 no H(37) C(41) H(39) 109.5 . 1_555 1_555 no H(38) C(41) H(39) 109.5 . 1_555 1_555 no C(43) C(42) C(45) 122.0(4) . 1_555 2_666 yes C(43) C(42) H(45) 119.4 . 1_555 1_555 no C(45) C(42) H(45) 118.6 . 2_666 1_555 no C(42) C(43) C(44) 121.9(5) . 1_555 1_555 yes C(42) C(43) C(45) 117.3(5) . 1_555 1_555 yes C(44) C(43) C(45) 120.7(5) . 1_555 1_555 yes C(43) C(44) H(40) 109.5 . 1_555 1_555 no C(43) C(44) H(41) 109.5 . 1_555 1_555 no C(43) C(44) H(42) 109.5 . 1_555 1_555 no H(40) C(44) H(41) 109.5 . 1_555 1_555 no H(40) C(44) H(42) 109.5 . 1_555 1_555 no H(41) C(44) H(42) 109.4 . 1_555 1_555 no C(42) C(45) C(43) 120.7(5) . 2_666 1_555 yes C(42) C(45) H(48) 120.0 . 2_666 1_555 no C(43) C(45) H(48) 119.3 . 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mn(1) N(1) C(1) C(2) 179.9(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(1) C(10) 0.1(3) 1_555 1_555 1_555 2_757 yes Mn(1) N(1) C(4) C(3) 179.7(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(4) C(5) -0.4(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(1) C(2) -179.9(1) 1_555 2_757 2_757 2_757 yes Mn(1) N(1) C(1) C(10) -0.1(3) 1_555 2_757 2_757 1_555 yes Mn(1) N(1) C(4) C(3) -179.7(1) 1_555 2_757 2_757 2_757 yes Mn(1) N(1) C(4) C(5) 0.4(3) 1_555 2_757 2_757 2_757 yes Mn(1) N(2) C(6) C(5) 3.7(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(7) -174.6(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(9) C(8) 174.7(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(9) C(10) -3.4(3) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(6) C(5) -3.7(3) 1_555 2_757 2_757 2_757 yes Mn(1) N(2) C(6) C(7) 174.6(1) 1_555 2_757 2_757 2_757 yes Mn(1) N(2) C(9) C(8) -174.7(1) 1_555 2_757 2_757 2_757 yes Mn(1) N(2) C(9) C(10) 3.4(3) 1_555 2_757 2_757 2_757 yes O(1) C(31) C(30) N(4) -0.2(3) 1_555 1_555 1_555 1_555 yes O(1) C(31) C(30) C(32) -179.9(2) 1_555 1_555 1_555 1_555 yes O(1) C(31) C(32) C(30) 179.9(2) 1_555 1_555 2_657 2_657 yes N(1) Mn(1) N(2) C(6) -4.3(2) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(9) -176.2(2) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(6) -175.7(2) 1_555 1_555 2_757 2_757 yes N(1) Mn(1) N(2) C(9) -3.8(2) 1_555 1_555 2_757 2_757 yes N(1) C(1) C(2) C(3) 0.8(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(10) C(9) -2.0(3) 1_555 1_555 2_757 2_757 yes N(1) C(1) C(10) C(20) 173.6(2) 1_555 1_555 2_757 2_757 yes N(1) C(4) C(3) C(2) 0.4(3) 1_555 1_555 1_555 1_555 yes N(1) C(4) C(5) C(6) -2.0(3) 1_555 1_555 1_555 1_555 yes N(1) C(4) C(5) C(11) 173.3(2) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(1) -177.8(2) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(4) 2.8(2) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(1) -2.2(2) 1_555 1_555 2_757 2_757 yes N(2) Mn(1) N(1) C(4) 177.2(2) 1_555 1_555 2_757 2_757 yes N(2) C(6) C(5) C(4) 0.2(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(11) -175.0(2) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) 0.8(3) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) C(7) -1.0(2) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(10) C(1) -0.2(3) 1_555 1_555 1_555 2_757 yes N(2) C(9) C(10) C(20) 175.4(2) 1_555 1_555 1_555 1_555 yes N(3) C(29) N(4) C(30) -167(3) 1_555 1_555 1_555 1_555 yes N(4) C(30) C(31) C(32) -179.9(2) 1_555 1_555 1_555 2_657 yes N(4) C(30) C(32) C(31) 179.9(2) 1_555 1_555 1_555 2_657 yes C(1) N(1) C(4) C(3) 0.1(2) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(4) C(5) -179.9(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(8) 177.9(2) 1_555 2_757 2_757 2_757 yes C(1) C(10) C(20) C(21) 84.2(3) 1_555 2_757 2_757 2_757 yes C(1) C(10) C(20) C(25) -93.0(2) 1_555 2_757 2_757 2_757 yes C(2) C(1) N(1) C(4) -0.6(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(9) 178.2(2) 1_555 1_555 2_757 2_757 yes C(2) C(1) C(10) C(20) -6.2(3) 1_555 1_555 2_757 2_757 yes C(2) C(3) C(4) C(5) -179.6(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(10) -179.3(2) 1_555 1_555 1_555 2_757 yes C(3) C(4) C(5) C(6) 178.0(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(11) -6.8(3) 1_555 1_555 1_555 1_555 yes C(4) N(1) C(1) C(10) 179.6(2) 1_555 1_555 1_555 2_757 yes C(4) C(5) C(6) C(7) 178.3(2) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(11) C(12) 92.5(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(11) C(16) -87.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) 176.9(2) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -177.5(2) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(12) C(13) 178.4(2) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(12) C(17) -1.5(4) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(16) C(15) -179.1(2) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(16) C(19) 0.6(3) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) 1.5(2) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(10) -176.5(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(11) C(12) -92.0(3) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(11) C(16) 88.2(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0.1(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) -1.4(2) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(11) 3.0(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 177.1(2) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(20) -2.4(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(20) C(21) 100.0(2) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(20) C(25) -82.8(3) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(21) C(22) 175.3(2) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(21) C(26) -3.3(4) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(25) C(24) -175.3(2) 1_555 1_555 1_555 1_555 yes C(10) C(20) C(25) C(28) 3.3(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 1.0(4) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 0.5(4) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 1.1(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(19) -179.3(2) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0.6(4) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(18) -179.8(3) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) -1.8(4) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -1.3(4) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) -179.2(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(19) -179.1(3) 1_555 1_555 1_555 1_555 yes C(16) C(11) C(12) C(17) 178.4(3) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(18) 179.1(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0.1(4) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) -0.2(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) 1.9(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(28) -179.4(2) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 1.6(4) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(27) -178.5(3) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) -1.8(3) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) -1.5(4) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(21) C(26) 178.7(3) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(28) -178.9(3) 1_555 1_555 1_555 1_555 yes C(25) C(20) C(21) C(26) 179.6(3) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(27) 178.6(3) 1_555 1_555 1_555 1_555 yes C(29) N(4) C(30) C(31) 179.3(2) 1_555 1_555 1_555 1_555 yes C(29) N(4) C(30) C(32) -1.0(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) O(1) C(33) 179.9(3) 1_555 1_555 1_555 1_555 yes C(32) C(31) O(1) C(33) 0.4(4) 1_555 2_657 2_657 2_657 yes C(34) C(35) C(36) C(37) -3.3(6) 1_555 1_555 1_555 1_555 yes C(34) C(39) C(38) C(37) 0.2(8) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(39) C(38) -0.9(8) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 2.5(7) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(41) -179.3(5) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(39) 2.3(7) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(40) -176.9(5) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) -1.0(8) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(34) C(40) 178.4(6) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(41) -179.2(5) 1_555 1_555 1_555 1_555 yes C(42) C(45) C(43) C(44) 177.2(5) 1_555 2_666 2_666 2_666 yes C(44) C(43) C(42) C(45) 177.1(5) 1_555 1_555 1_555 2_666 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 Mn(1) C(29) 3.306(2) . . ? Mn(1) C(29) 3.306(2) . 2_757 ? O(1) C(36) 3.225(4) . 2_667 ? O(1) C(35) 3.280(4) . 2_667 ? O(1) C(18) 3.527(5) . 1_565 ? N(1) N(3) 2.988(3) . 2_757 ? N(1) N(3) 3.040(2) . . ? N(1) C(29) 3.540(3) . 2_757 ? N(2) N(3) 2.959(2) . 2_757 ? N(2) N(3) 3.085(3) . . ? N(4) C(35) 3.489(4) . 2_667 ? C(38) C(45) 3.504(8) . 2_666 ? #------------------------------------------------------------------------------