#------------------------------------------------------------------------------ #$Date: 2010-09-25 14:02:18 +0300 (Sat, 25 Sep 2010) $ #$Revision: 1523 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100739.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100739 loop_ _publ_author_name 'Yutaka Hitomi' 'Akira Ando' 'Hajime Matsui' 'Tomoyuki Ito' 'Tsunehiro Tanaka' 'Seiji Ogo' 'Takuzo Funabiki' _publ_contact_author_email hitomi@moleng.kyoto-u.ac.jp _publ_contact_author_fax +81-75-383-2563 _publ_contact_author_name 'Yutaka Hitomi' _publ_contact_author_phone +81-75-383-2563 _publ_section_title ; Aerobic Catechol Oxidation Catalyzed by a Bis(\m-oxo)dimanganese(III,III) Complex via a Manganese(II)-Semiquinonate Complex ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3473 _journal_page_last 3478 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C84 H76 B2 Mn2 N8 O2' _chemical_formula_weight 1361.07 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 105.370(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.474(2) _cell_length_b 14.884(2) _cell_length_c 24.538(3) _cell_measurement_reflns_used 13782 _cell_measurement_temperature 243.2 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.1 _cell_volume 6858.0(14) _computing_cell_refinement CRYSTALCLEAR _computing_data_collection CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_publication_material 'teXsan Ver. 1.11' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_structure_solution SIR97 _diffrn_detector_area_resol_mean 14.71 _diffrn_measured_fraction_theta_full 0.9847 _diffrn_measured_fraction_theta_max 0.9847 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 37881 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 0.425 _exptl_absorpt_correction_T_max 0.919 _exptl_absorpt_correction_T_min 0.623 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details RICABA _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.318 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.85 _refine_diff_density_min -0.91 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 442 _refine_ls_number_reflns 4372 _refine_ls_R_factor_gt 0.0660 _refine_ls_shift/su_max 0.0005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1797 _reflns_number_gt 3277 _reflns_number_total 7748 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file ic050109dsi20050124_043757_2.cif _[local]_cod_data_source_block '_str863_MnTPA35DTBSQBPh4_O' _[local]_cod_chemical_formula_sum_orig 'C84 H76 B2 N8 Mn2 O2 ' _cod_original_cell_volume 6858.3(1) _cod_database_code 1100739 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z 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 0.24091(4) -0.17227(5) 0.52373(3) 0.0382(3) Uani 1.00 d . . . O(1) O 0.2229(2) -0.2927(2) 0.5360(1) 0.036(1) Uani 1.00 d . . . N(1) N 0.2584(2) -0.0298(3) 0.5153(2) 0.036(1) Uani 1.00 d . . . N(2) N 0.1333(2) -0.1163(3) 0.4684(2) 0.049(2) Uani 1.00 d . . . N(3) N 0.3492(2) -0.1397(3) 0.5863(2) 0.044(2) Uani 1.00 d . . . N(4) N 0.2024(2) -0.1239(3) 0.5894(2) 0.040(1) Uani 1.00 d . . . C(1) C 0.2144(3) -0.0024(3) 0.4574(2) 0.050(2) Uani 1.00 d . . . C(2) C 0.3350(3) -0.0189(3) 0.5198(2) 0.050(2) Uani 1.00 d . . . C(3) C 0.2364(3) 0.0217(3) 0.5594(2) 0.044(2) Uani 1.00 d . . . C(4) C 0.1399(3) -0.0326(4) 0.4528(2) 0.049(2) Uani 1.00 d . . . C(5) C 0.0795(4) 0.0215(4) 0.4312(3) 0.067(2) Uani 1.00 d . . . C(6) C 0.0155(4) -0.0142(6) 0.4297(3) 0.077(3) Uani 1.00 d . . . C(7) C 0.0073(4) -0.1011(5) 0.4449(3) 0.075(3) Uani 1.00 d . . . C(8) C 0.0693(4) -0.1494(4) 0.4643(3) 0.058(2) Uani 1.00 d . . . C(9) C 0.3763(3) -0.0616(4) 0.5743(2) 0.040(2) Uani 1.00 d . . . C(10) C 0.4370(3) -0.0251(4) 0.6124(3) 0.051(2) Uani 1.00 d . . . C(11) C 0.4687(3) -0.0704(5) 0.6598(3) 0.059(2) Uani 1.00 d . . . C(12) C 0.4402(3) -0.1500(4) 0.6720(2) 0.054(2) Uani 1.00 d . . . C(13) C 0.3806(3) -0.1834(4) 0.6326(3) 0.053(2) Uani 1.00 d . . . C(14) C 0.2043(3) -0.0351(4) 0.5986(2) 0.042(2) Uani 1.00 d . . . C(15) C 0.1824(3) 0.0036(4) 0.6421(3) 0.045(2) Uani 1.00 d . . . C(16) C 0.1540(3) -0.0516(5) 0.6743(2) 0.057(2) Uani 1.00 d . . . C(17) C 0.1509(3) -0.1428(4) 0.6644(3) 0.059(2) Uani 1.00 d . . . C(18) C 0.1751(3) -0.1763(3) 0.6217(3) 0.047(2) Uani 1.00 d . . . C(19) C 0.2739(3) 0.3213(4) 0.6601(2) 0.044(2) Uani 1.00 d . . . C(20) C 0.3072(3) 0.2395(4) 0.6555(2) 0.047(2) Uani 1.00 d . . . C(21) C 0.3798(4) 0.2296(4) 0.6670(3) 0.057(2) Uani 1.00 d . . . C(22) C 0.4236(3) 0.3018(5) 0.6839(2) 0.055(2) Uani 1.00 d . . . C(23) C 0.3938(3) 0.3835(4) 0.6883(3) 0.059(2) Uani 1.00 d . . . C(24) C 0.3201(3) 0.3931(4) 0.6777(2) 0.045(2) Uani 1.00 d . . . C(25) C 0.1653(3) 0.4259(3) 0.6722(2) 0.037(2) Uani 1.00 d . . . C(26) C 0.1443(3) 0.5004(4) 0.6360(2) 0.045(2) Uani 1.00 d . . . C(27) C 0.1216(3) 0.5818(4) 0.6539(2) 0.051(2) Uani 1.00 d . . . C(28) C 0.1227(3) 0.5943(4) 0.7090(3) 0.046(2) Uani 1.00 d . . . C(29) C 0.1450(3) 0.5235(4) 0.7465(2) 0.047(2) Uani 1.00 d . . . C(30) C 0.1647(3) 0.4425(4) 0.7277(2) 0.040(2) Uani 1.00 d . . . C(31) C 0.1614(3) 0.2508(3) 0.6877(2) 0.040(2) Uani 1.00 d . . . C(32) C 0.2066(3) 0.2169(4) 0.7370(2) 0.048(2) Uani 1.00 d . . . C(33) C 0.1857(4) 0.1580(4) 0.7757(2) 0.055(2) Uani 1.00 d . . . C(34) C 0.1155(4) 0.1294(4) 0.7605(3) 0.058(2) Uani 1.00 d . . . C(35) C 0.0682(3) 0.1595(4) 0.7118(3) 0.061(2) Uani 1.00 d . . . C(36) C 0.0918(3) 0.2182(4) 0.6762(2) 0.041(2) Uani 1.00 d . . . C(37) C 0.1443(3) 0.3144(3) 0.5810(2) 0.031(1) Uani 1.00 d . . . C(38) C 0.0739(3) 0.3421(4) 0.5616(2) 0.049(2) Uani 1.00 d . . . C(39) C 0.0366(3) 0.3300(4) 0.5061(3) 0.049(2) Uani 1.00 d . . . C(40) C 0.0666(3) 0.2880(4) 0.4669(2) 0.051(2) Uani 1.00 d . . . C(41) C 0.1354(3) 0.2605(4) 0.4860(2) 0.050(2) Uani 1.00 d . . . C(42) C 0.1740(3) 0.2723(3) 0.5419(2) 0.043(2) Uani 1.00 d . . . B(1) B 0.1874(3) 0.3287(4) 0.6497(3) 0.036(2) Uani 1.00 d . . . H(1) H 0.2158 0.0609 0.4533 0.0603 Uiso 1.00 calc . . . H(2) H 0.2321 -0.0306 0.4291 0.0603 Uiso 1.00 calc . . . H(3) H 0.3464 -0.0475 0.4887 0.0603 Uiso 1.00 calc . . . H(4) H 0.3464 0.0432 0.5198 0.0603 Uiso 1.00 calc . . . H(5) H 0.2771 0.0518 0.5819 0.0523 Uiso 1.00 calc . . . H(6) H 0.2019 0.0647 0.5412 0.0523 Uiso 1.00 calc . . . H(7) H 0.0838 0.0808 0.4182 0.0803 Uiso 1.00 calc . . . H(8) H -0.0257 0.0225 0.4176 0.0927 Uiso 1.00 calc . . . H(9) H -0.0382 -0.1265 0.4422 0.0898 Uiso 1.00 calc . . . H(10) H 0.0657 -0.2100 0.4753 0.0701 Uiso 1.00 calc . . . H(11) H 0.4555 0.0312 0.6048 0.0613 Uiso 1.00 calc . . . H(12) H 0.5109 -0.0474 0.6849 0.0706 Uiso 1.00 calc . . . H(13) H 0.4607 -0.1812 0.7062 0.0646 Uiso 1.00 calc . . . H(14) H 0.3619 -0.2399 0.6396 0.0640 Uiso 1.00 calc . . . H(15) H 0.1870 0.0663 0.6493 0.0534 Uiso 1.00 calc . . . H(16) H 0.1361 -0.0274 0.7036 0.0681 Uiso 1.00 calc . . . H(17) H 0.1320 -0.1819 0.6874 0.0711 Uiso 1.00 calc . . . H(18) H 0.1724 -0.2391 0.6148 0.0565 Uiso 1.00 calc . . . H(19) H 0.2782 0.1881 0.6438 0.0569 Uiso 1.00 calc . . . H(20) H 0.3997 0.1723 0.6633 0.0679 Uiso 1.00 calc . . . H(21) H 0.4738 0.2953 0.6923 0.0659 Uiso 1.00 calc . . . H(22) H 0.4236 0.4346 0.6988 0.0711 Uiso 1.00 calc . . . H(23) H 0.3009 0.4503 0.6827 0.0535 Uiso 1.00 calc . . . H(24) H 0.1456 0.4951 0.5977 0.0541 Uiso 1.00 calc . . . H(25) H 0.1052 0.6286 0.6273 0.0616 Uiso 1.00 calc . . . H(26) H 0.1086 0.6500 0.7216 0.0550 Uiso 1.00 calc . . . H(27) H 0.1466 0.5308 0.7853 0.0560 Uiso 1.00 calc . . . H(28) H 0.1787 0.3953 0.7544 0.0484 Uiso 1.00 calc . . . H(29) H 0.2552 0.2344 0.7458 0.0573 Uiso 1.00 calc . . . H(30) H 0.2182 0.1394 0.8100 0.0664 Uiso 1.00 calc . . . H(31) H 0.0997 0.0882 0.7842 0.0695 Uiso 1.00 calc . . . H(32) H 0.0199 0.1405 0.7025 0.0732 Uiso 1.00 calc . . . H(33) H 0.0586 0.2370 0.6423 0.0491 Uiso 1.00 calc . . . H(34) H 0.0511 0.3697 0.5870 0.0592 Uiso 1.00 calc . . . H(35) H -0.0111 0.3510 0.4939 0.0584 Uiso 1.00 calc . . . H(36) H 0.0402 0.2791 0.4287 0.0618 Uiso 1.00 calc . . . H(37) H 0.1577 0.2325 0.4604 0.0595 Uiso 1.00 calc . . . H(38) H 0.2217 0.2513 0.5538 0.0512 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) 0.0470(6) 0.0260(4) 0.0435(5) -0.0061(4) 0.0153(4) -0.0003(4) O(1) 0.045(2) 0.028(2) 0.035(2) -0.002(2) 0.011(2) -0.011(2) N(1) 0.034(3) 0.032(2) 0.036(3) -0.002(2) -0.001(2) 0.005(2) N(2) 0.046(3) 0.039(3) 0.063(3) -0.005(2) 0.015(3) 0.007(3) N(3) 0.041(3) 0.030(2) 0.065(4) 0.000(2) 0.021(3) 0.001(2) N(4) 0.046(3) 0.026(3) 0.044(3) -0.009(2) 0.005(2) -0.001(2) C(1) 0.055(4) 0.039(3) 0.046(4) -0.007(3) -0.005(3) 0.014(3) C(2) 0.055(4) 0.034(3) 0.063(4) -0.012(3) 0.019(3) 0.005(3) C(3) 0.037(3) 0.034(3) 0.059(4) 0.000(3) 0.010(3) 0.006(3) C(4) 0.054(4) 0.043(4) 0.043(4) -0.006(3) -0.002(3) 0.008(3) C(5) 0.055(5) 0.062(5) 0.068(5) -0.002(4) -0.011(4) 0.012(4) C(6) 0.058(5) 0.087(6) 0.064(5) 0.011(4) -0.025(4) -0.011(4) C(7) 0.050(5) 0.073(5) 0.091(6) -0.014(4) 0.000(4) -0.017(5) C(8) 0.040(4) 0.052(4) 0.077(5) -0.012(3) 0.005(3) -0.004(3) C(9) 0.031(3) 0.038(3) 0.046(4) 0.004(3) 0.006(3) -0.007(3) C(10) 0.041(4) 0.049(4) 0.059(4) -0.003(3) 0.007(3) -0.006(3) C(11) 0.038(4) 0.072(5) 0.061(4) 0.005(3) 0.002(3) -0.019(4) C(12) 0.059(4) 0.072(5) 0.020(3) 0.014(4) -0.007(3) 0.005(3) C(13) 0.058(4) 0.036(4) 0.068(5) 0.009(3) 0.019(4) 0.006(3) C(14) 0.046(4) 0.034(3) 0.042(3) 0.002(3) 0.005(3) -0.004(3) C(15) 0.029(3) 0.042(3) 0.059(4) 0.000(3) 0.006(3) -0.009(3) C(16) 0.051(4) 0.065(5) 0.048(4) 0.009(3) 0.003(3) -0.011(4) C(17) 0.076(5) 0.052(4) 0.056(4) 0.008(4) 0.028(4) 0.015(3) C(18) 0.046(4) 0.037(3) 0.059(4) -0.001(3) 0.015(3) 0.001(3) C(19) 0.044(4) 0.036(3) 0.058(4) -0.005(3) 0.024(3) -0.001(3) C(20) 0.040(4) 0.039(3) 0.067(4) -0.002(3) 0.022(3) 0.002(3) C(21) 0.058(5) 0.054(4) 0.067(5) 0.004(3) 0.031(4) -0.002(3) C(22) 0.050(4) 0.076(5) 0.046(4) 0.008(4) 0.025(3) 0.004(4) C(23) 0.054(4) 0.068(5) 0.056(4) -0.015(4) 0.016(3) -0.006(4) C(24) 0.036(4) 0.047(3) 0.053(4) -0.007(3) 0.016(3) -0.009(3) C(25) 0.041(3) 0.036(3) 0.032(3) -0.008(3) 0.008(3) -0.005(3) C(26) 0.056(4) 0.046(4) 0.030(3) -0.011(3) 0.006(3) -0.003(3) C(27) 0.070(5) 0.033(3) 0.048(4) -0.002(3) 0.011(3) 0.004(3) C(28) 0.052(4) 0.042(4) 0.045(4) -0.015(3) 0.015(3) -0.020(3) C(29) 0.047(4) 0.052(4) 0.041(4) -0.002(3) 0.012(3) -0.008(3) C(30) 0.047(4) 0.044(3) 0.025(3) 0.003(3) 0.001(3) -0.004(3) C(31) 0.051(4) 0.036(3) 0.029(3) -0.005(3) 0.006(3) -0.013(3) C(32) 0.065(4) 0.050(4) 0.033(3) -0.003(3) 0.022(3) -0.003(3) C(33) 0.071(5) 0.053(4) 0.048(4) 0.010(3) 0.026(4) 0.006(3) C(34) 0.073(5) 0.038(4) 0.074(5) 0.007(3) 0.038(4) 0.009(3) C(35) 0.056(4) 0.048(4) 0.088(5) -0.007(3) 0.037(4) -0.001(4) C(36) 0.040(4) 0.052(4) 0.033(3) 0.006(3) 0.013(3) 0.002(3) C(37) 0.026(3) 0.044(3) 0.019(3) -0.005(2) 0.000(2) -0.003(2) C(38) 0.068(4) 0.054(4) 0.034(3) -0.004(3) 0.028(3) -0.009(3) C(39) 0.049(4) 0.049(4) 0.049(4) -0.002(3) 0.015(3) 0.002(3) C(40) 0.059(4) 0.054(4) 0.038(3) -0.018(3) 0.007(3) -0.001(3) C(41) 0.055(4) 0.042(4) 0.047(4) -0.006(3) 0.004(3) -0.007(3) C(42) 0.040(4) 0.037(3) 0.053(4) 0.004(3) 0.015(3) 0.007(3) B(1) 0.032(4) 0.029(3) 0.051(4) -0.002(3) 0.015(3) -0.002(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; B B 0.001 0.001 ;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) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C C 0.003 0.002 ;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) ; 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 Mn(1) Mn(1) O(1) 44.48(9) 7_546 . . yes Mn(1) Mn(1) O(1) 44.6(1) 7_546 . 7_546 yes Mn(1) Mn(1) N(1) 140.2(1) 7_546 . . yes Mn(1) Mn(1) N(2) 105.0(1) 7_546 . . yes Mn(1) Mn(1) N(3) 105.7(1) 7_546 . . yes Mn(1) Mn(1) N(4) 139.4(1) 7_546 . . yes O(1) Mn(1) O(1) 89.1(1) . . 7_546 yes O(1) Mn(1) N(1) 175.3(2) . . . yes O(1) Mn(1) N(2) 105.0(2) . . . yes O(1) Mn(1) N(3) 105.8(2) . . . yes O(1) Mn(1) N(4) 94.9(1) . . . yes O(1) Mn(1) N(1) 95.6(2) 7_546 . . yes O(1) Mn(1) N(2) 96.4(1) 7_546 . . yes O(1) Mn(1) N(3) 96.5(1) 7_546 . . yes O(1) Mn(1) N(4) 176.0(1) 7_546 . . yes N(1) Mn(1) N(2) 74.6(2) . . . yes N(1) Mn(1) N(3) 73.7(2) . . . yes N(1) Mn(1) N(4) 80.4(2) . . . yes N(2) Mn(1) N(3) 146.7(2) . . . yes N(2) Mn(1) N(4) 82.8(2) . . . yes N(3) Mn(1) N(4) 82.2(2) . . . yes Mn(1) O(1) Mn(1) 90.9(1) . . 7_546 yes Mn(1) N(1) C(1) 106.8(3) . . . yes Mn(1) N(1) C(2) 106.4(3) . . . yes Mn(1) N(1) C(3) 110.8(3) . . . yes C(1) N(1) C(2) 110.5(4) . . . yes C(1) N(1) C(3) 110.3(4) . . . yes C(2) N(1) C(3) 111.8(4) . . . yes Mn(1) N(2) C(4) 111.4(4) . . . yes Mn(1) N(2) C(8) 126.7(4) . . . yes C(4) N(2) C(8) 119.6(5) . . . yes Mn(1) N(3) C(9) 112.2(4) . . . yes Mn(1) N(3) C(13) 127.4(4) . . . yes C(9) N(3) C(13) 120.0(5) . . . yes Mn(1) N(4) C(14) 118.1(4) . . . yes Mn(1) N(4) C(18) 123.1(4) . . . yes C(14) N(4) C(18) 118.7(5) . . . yes N(1) C(1) C(4) 106.7(4) . . . yes N(1) C(2) C(9) 108.1(4) . . . yes N(1) C(3) C(14) 114.7(4) . . . yes N(2) C(4) C(1) 115.5(5) . . . yes N(2) C(4) C(5) 120.8(6) . . . yes C(1) C(4) C(5) 123.6(5) . . . yes C(4) C(5) C(6) 117.4(6) . . . yes C(5) C(6) C(7) 122.6(7) . . . yes C(6) C(7) C(8) 115.7(6) . . . yes N(2) C(8) C(7) 123.8(6) . . . yes N(3) C(9) C(2) 114.4(5) . . . yes N(3) C(9) C(10) 119.9(5) . . . yes C(2) C(9) C(10) 125.7(5) . . . yes C(9) C(10) C(11) 119.5(6) . . . yes C(10) C(11) C(12) 120.1(6) . . . yes C(11) C(12) C(13) 118.0(5) . . . yes N(3) C(13) C(12) 122.4(5) . . . yes N(4) C(14) C(3) 115.9(5) . . . yes N(4) C(14) C(15) 122.8(5) . . . yes C(3) C(14) C(15) 121.2(5) . . . yes C(14) C(15) C(16) 117.2(5) . . . yes C(15) C(16) C(17) 120.0(5) . . . yes C(16) C(17) C(18) 119.4(6) . . . yes N(4) C(18) C(17) 121.7(5) . . . yes C(20) C(19) C(24) 114.8(5) . . . yes C(20) C(19) B(1) 121.7(5) . . . yes C(24) C(19) B(1) 123.4(5) . . . yes C(19) C(20) C(21) 123.5(5) . . . yes C(20) C(21) C(22) 120.1(6) . . . yes C(21) C(22) C(23) 118.8(6) . . . yes C(22) C(23) C(24) 121.0(6) . . . yes C(19) C(24) C(23) 121.8(5) . . . yes C(26) C(25) C(30) 113.6(5) . . . yes C(26) C(25) B(1) 122.6(4) . . . yes C(30) C(25) B(1) 123.8(5) . . . yes C(25) C(26) C(27) 123.1(5) . . . yes C(26) C(27) C(28) 120.5(5) . . . yes C(27) C(28) C(29) 118.3(5) . . . yes C(28) C(29) C(30) 120.4(5) . . . yes C(25) C(30) C(29) 124.0(5) . . . yes C(32) C(31) C(36) 114.0(5) . . . yes C(32) C(31) B(1) 122.0(5) . . . yes C(36) C(31) B(1) 123.8(5) . . . yes C(31) C(32) C(33) 125.1(5) . . . yes C(32) C(33) C(34) 116.4(6) . . . yes C(33) C(34) C(35) 121.4(5) . . . yes C(34) C(35) C(36) 119.4(6) . . . yes C(31) C(36) C(35) 123.6(5) . . . yes C(38) C(37) C(42) 116.7(5) . . . yes C(38) C(37) B(1) 119.3(4) . . . yes C(42) C(37) B(1) 123.9(5) . . . yes C(37) C(38) C(39) 121.0(5) . . . yes C(38) C(39) C(40) 122.2(5) . . . yes C(39) C(40) C(41) 116.7(5) . . . yes C(40) C(41) C(42) 121.9(5) . . . yes C(37) C(42) C(41) 121.5(5) . . . yes C(19) B(1) C(25) 110.8(4) . . . yes C(19) B(1) C(31) 108.7(4) . . . yes C(19) B(1) C(37) 111.5(4) . . . yes C(25) B(1) C(31) 106.4(4) . . . yes C(25) B(1) C(37) 110.0(4) . . . yes C(31) B(1) C(37) 109.3(4) . . . yes 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) Mn(1) 2.656(2) . 7_546 yes Mn(1) O(1) 1.866(3) . . yes Mn(1) O(1) 1.861(3) . 7_546 yes Mn(1) N(1) 2.166(4) . . yes Mn(1) N(2) 2.328(5) . . yes Mn(1) N(3) 2.308(5) . . yes Mn(1) N(4) 2.079(4) . . yes N(1) C(1) 1.507(6) . . yes N(1) C(2) 1.475(6) . . yes N(1) C(3) 1.479(6) . . yes N(2) C(4) 1.320(6) . . yes N(2) C(8) 1.319(6) . . yes N(3) C(9) 1.342(6) . . yes N(3) C(13) 1.311(7) . . yes N(4) C(14) 1.340(6) . . yes N(4) C(18) 1.320(6) . . yes C(1) C(4) 1.494(7) . . yes C(2) C(9) 1.507(7) . . yes C(3) C(14) 1.532(7) . . yes C(4) C(5) 1.409(8) . . yes C(5) C(6) 1.347(8) . . yes C(6) C(7) 1.366(9) . . yes C(7) C(8) 1.377(8) . . yes C(9) C(10) 1.408(7) . . yes C(10) C(11) 1.344(8) . . yes C(11) C(12) 1.374(8) . . yes C(12) C(13) 1.390(8) . . yes C(14) C(15) 1.376(7) . . yes C(15) C(16) 1.355(7) . . yes C(16) C(17) 1.378(8) . . yes C(17) C(18) 1.351(7) . . yes C(19) C(20) 1.398(6) . . yes C(19) C(24) 1.389(7) . . yes C(19) B(1) 1.641(7) . . yes C(20) C(21) 1.374(7) . . yes C(21) C(22) 1.366(7) . . yes C(22) C(23) 1.363(8) . . yes C(23) C(24) 1.397(7) . . yes C(25) C(26) 1.412(7) . . yes C(25) C(30) 1.389(6) . . yes C(25) B(1) 1.645(7) . . yes C(26) C(27) 1.399(7) . . yes C(27) C(28) 1.360(7) . . yes C(28) C(29) 1.392(7) . . yes C(29) C(30) 1.380(7) . . yes C(31) C(32) 1.390(7) . . yes C(31) C(36) 1.397(7) . . yes C(31) B(1) 1.649(7) . . yes C(32) C(33) 1.429(7) . . yes C(33) C(34) 1.385(8) . . yes C(34) C(35) 1.376(8) . . yes C(35) C(36) 1.397(7) . . yes C(37) C(38) 1.390(7) . . yes C(37) C(42) 1.393(6) . . yes C(37) B(1) 1.684(8) . . yes C(38) C(39) 1.375(7) . . yes C(39) C(40) 1.398(7) . . yes C(40) C(41) 1.360(7) . . yes C(41) C(42) 1.390(7) . . 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) Mn(1) 2.656(2) . 7_546 ? C(1) C(24) 3.594(7) . 7_556 ? C(5) C(23) 3.417(9) . 7_556 ? C(7) C(36) 3.543(8) . 3_556 ? C(8) C(39) 3.579(8) . 3_556 ? C(12) C(36) 3.522(8) . 5_545 ? 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) Mn(1) N(1) C(1) -61.5(4) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(1) C(2) 56.6(4) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(1) C(3) 178.3(2) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(2) C(4) 129.1(4) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(2) C(8) -68.8(5) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(3) C(9) -120.3(3) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(3) C(13) 66.8(5) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(4) C(14) -179.5(3) . 7_546 7_546 7_546 yes Mn(1) Mn(1) N(4) C(18) 1.7(5) . 7_546 7_546 7_546 yes Mn(1) O(1) Mn(1) O(1) 0.0000(1) . . 7_546 7_546 yes Mn(1) O(1) Mn(1) N(1) -180.0(1) . . 7_546 7_546 yes Mn(1) O(1) Mn(1) N(2) 105.0(2) . . 7_546 7_546 yes Mn(1) O(1) Mn(1) N(3) -105.8(2) . . 7_546 7_546 yes Mn(1) O(1) Mn(1) N(4) -177(2) . . 7_546 7_546 yes Mn(1) O(1) Mn(1) O(1) 0.0000(1) . 7_546 7_546 . yes Mn(1) O(1) Mn(1) N(1) 179(1) . 7_546 7_546 7_546 yes Mn(1) O(1) Mn(1) N(2) -96.4(2) . 7_546 7_546 7_546 yes Mn(1) O(1) Mn(1) N(3) 96.5(1) . 7_546 7_546 7_546 yes Mn(1) O(1) Mn(1) N(4) 179.8(2) . 7_546 7_546 7_546 yes Mn(1) N(1) C(1) C(4) 53.6(4) . . . . yes Mn(1) N(1) C(2) C(9) -54.9(4) . . . . yes Mn(1) N(1) C(3) C(14) -2.3(5) . . . . yes Mn(1) N(2) C(4) C(1) 18.2(6) . . . . yes Mn(1) N(2) C(4) C(5) -164.5(5) . . . . yes Mn(1) N(2) C(8) C(7) 160.2(5) . . . . yes Mn(1) N(3) C(9) C(2) -6.7(5) . . . . yes Mn(1) N(3) C(9) C(10) 171.2(4) . . . . yes Mn(1) N(3) C(13) C(12) -169.5(4) . . . . yes Mn(1) N(4) C(14) C(3) -0.9(6) . . . . yes Mn(1) N(4) C(14) C(15) -177.7(4) . . . . yes Mn(1) N(4) C(18) C(17) 179.5(4) . . . . yes O(1) Mn(1) Mn(1) O(1) 180.0 . . 7_546 7_546 yes O(1) Mn(1) Mn(1) N(1) 0.1(2) . . 7_546 7_546 yes O(1) Mn(1) Mn(1) N(2) -83.8(2) . . 7_546 7_546 yes O(1) Mn(1) Mn(1) N(3) 83.2(2) . . 7_546 7_546 yes O(1) Mn(1) Mn(1) N(4) 179.7(2) . . 7_546 7_546 yes O(1) Mn(1) O(1) Mn(1) 0.0 . . 7_546 7_546 yes O(1) Mn(1) N(1) C(1) -119(1) . . . . yes O(1) Mn(1) N(1) C(2) 122(1) . . . . yes O(1) Mn(1) N(1) C(3) 1(1) . . . . yes O(1) Mn(1) N(2) C(4) -175.2(4) . . . . yes O(1) Mn(1) N(2) C(8) 22.6(5) . . . . yes O(1) Mn(1) N(3) C(9) 166.7(3) . . . . yes O(1) Mn(1) N(3) C(13) -20.5(5) . . . . yes O(1) Mn(1) N(4) C(14) 179.7(4) . . . . yes O(1) Mn(1) N(4) C(18) -1.5(4) . . . . yes O(1) Mn(1) Mn(1) O(1) -180.0 . 7_546 . 7_546 yes O(1) Mn(1) Mn(1) N(1) 179.9(2) . 7_546 . . yes O(1) Mn(1) Mn(1) N(2) -96.2(2) . 7_546 . . yes O(1) Mn(1) Mn(1) N(3) 96.8(2) . 7_546 . . yes O(1) Mn(1) Mn(1) N(4) 0.3(2) . 7_546 . . yes O(1) Mn(1) O(1) Mn(1) 0.0 . 7_546 7_546 . yes O(1) Mn(1) N(1) C(1) -61.4(3) . 7_546 7_546 7_546 yes O(1) Mn(1) N(1) C(2) 56.7(3) . 7_546 7_546 7_546 yes O(1) Mn(1) N(1) C(3) 178.4(3) . 7_546 7_546 7_546 yes O(1) Mn(1) N(2) C(4) 84.4(4) . 7_546 7_546 7_546 yes O(1) Mn(1) N(2) C(8) -113.4(5) . 7_546 7_546 7_546 yes O(1) Mn(1) N(3) C(9) -75.8(3) . 7_546 7_546 7_546 yes O(1) Mn(1) N(3) C(13) 111.4(5) . 7_546 7_546 7_546 yes O(1) Mn(1) N(4) C(14) -2(2) . 7_546 7_546 7_546 yes O(1) Mn(1) N(4) C(18) 178(2) . 7_546 7_546 7_546 yes N(1) Mn(1) Mn(1) N(1) 180.0 . . 7_546 7_546 yes N(1) Mn(1) Mn(1) N(2) 96.2(2) . . 7_546 7_546 yes N(1) Mn(1) Mn(1) N(3) -96.8(2) . . 7_546 7_546 yes N(1) Mn(1) Mn(1) N(4) -0.4(3) . . 7_546 7_546 yes N(1) Mn(1) N(2) C(4) 9.7(4) . . . . yes N(1) Mn(1) N(2) C(8) -152.5(5) . . . . yes N(1) Mn(1) N(3) C(9) -18.2(3) . . . . yes N(1) Mn(1) N(3) C(13) 154.6(5) . . . . yes N(1) Mn(1) N(4) C(14) -0.3(4) . . . . yes N(1) Mn(1) N(4) C(18) 178.5(4) . . . . yes N(1) C(1) C(4) N(2) -48.2(6) . . . . yes N(1) C(1) C(4) C(5) 134.6(6) . . . . yes N(1) C(2) C(9) N(3) 40.7(6) . . . . yes N(1) C(2) C(9) C(10) -137.0(5) . . . . yes N(1) C(3) C(14) N(4) 2.2(7) . . . . yes N(1) C(3) C(14) C(15) 179.1(4) . . . . yes N(2) Mn(1) Mn(1) N(2) 180.0 . . 7_546 7_546 yes N(2) Mn(1) Mn(1) N(3) -13.0(2) . . 7_546 7_546 yes N(2) Mn(1) Mn(1) N(4) 83.5(2) . . 7_546 7_546 yes N(2) Mn(1) N(1) C(1) -33.7(3) . . . . yes N(2) Mn(1) N(1) C(2) -151.8(3) . . . . yes N(2) Mn(1) N(1) C(3) 86.5(3) . . . . yes N(2) Mn(1) N(3) C(9) -36.4(5) . . . . yes N(2) Mn(1) N(3) C(13) 136.4(4) . . . . yes N(2) Mn(1) N(4) C(14) -75.8(4) . . . . yes N(2) Mn(1) N(4) C(18) 103.0(4) . . . . yes N(2) C(4) C(5) C(6) 3.2(9) . . . . yes N(2) C(8) C(7) C(6) 0(1) . . . . yes N(3) Mn(1) Mn(1) N(3) -180.0 . . 7_546 7_546 yes N(3) Mn(1) Mn(1) N(4) -83.6(2) . . 7_546 7_546 yes N(3) Mn(1) N(1) C(1) 156.6(3) . . . . yes N(3) Mn(1) N(1) C(2) 38.5(3) . . . . yes N(3) Mn(1) N(1) C(3) -83.3(3) . . . . yes N(3) Mn(1) N(2) C(4) 27.7(5) . . . . yes N(3) Mn(1) N(2) C(8) -134.4(5) . . . . yes N(3) Mn(1) N(4) C(14) 74.4(4) . . . . yes N(3) Mn(1) N(4) C(18) -106.8(4) . . . . yes N(3) C(9) C(10) C(11) 2.2(8) . . . . yes N(3) C(13) C(12) C(11) -3.3(9) . . . . yes N(4) Mn(1) Mn(1) N(4) 180.0 . . 7_546 7_546 yes N(4) Mn(1) N(1) C(1) -118.8(3) . . . . yes N(4) Mn(1) N(1) C(2) 123.1(3) . . . . yes N(4) Mn(1) N(1) C(3) 1.4(3) . . . . yes N(4) Mn(1) N(2) C(4) 91.6(4) . . . . yes N(4) Mn(1) N(2) C(8) -70.6(5) . . . . yes N(4) Mn(1) N(3) C(9) -100.4(3) . . . . yes N(4) Mn(1) N(3) C(13) 72.4(5) . . . . yes N(4) C(14) C(15) C(16) -4.0(8) . . . . yes N(4) C(18) C(17) C(16) 0.7(9) . . . . yes C(1) N(1) C(2) C(9) -170.5(4) . . . . yes C(1) N(1) C(3) C(14) 115.8(5) . . . . yes C(1) C(4) N(2) C(8) -178.2(5) . . . . yes C(1) C(4) C(5) C(6) -179.7(6) . . . . yes C(2) N(1) C(1) C(4) 168.9(4) . . . . yes C(2) N(1) C(3) C(14) -120.8(5) . . . . yes C(2) C(9) N(3) C(13) 179.9(5) . . . . yes C(2) C(9) C(10) C(11) 179.8(5) . . . . yes C(3) N(1) C(1) C(4) -66.9(5) . . . . yes C(3) N(1) C(2) C(9) 66.2(5) . . . . yes C(3) C(14) N(4) C(18) -179.8(5) . . . . yes C(3) C(14) C(15) C(16) 179.3(5) . . . . yes C(4) N(2) C(8) C(7) -0.7(10) . . . . yes C(4) C(5) C(6) C(7) -4(1) . . . . yes C(5) C(4) N(2) C(8) -0.9(9) . . . . yes C(5) C(6) C(7) C(8) 2(1) . . . . yes C(9) N(3) C(13) C(12) 2.8(8) . . . . yes C(9) C(10) C(11) C(12) -2.7(9) . . . . yes C(10) C(9) N(3) C(13) -2.2(8) . . . . yes C(10) C(11) C(12) C(13) 3.2(9) . . . . yes C(14) N(4) C(18) C(17) -1.7(8) . . . . yes C(14) C(15) C(16) C(17) 3.0(8) . . . . yes C(15) C(14) N(4) C(18) 3.4(8) . . . . yes C(15) C(16) C(17) C(18) -1.4(9) . . . . yes C(19) C(20) C(21) C(22) -0.2(9) . . . . yes C(19) C(24) C(23) C(22) -2.6(9) . . . . yes C(19) B(1) C(25) C(26) 95.4(6) . . . . yes C(19) B(1) C(25) C(30) -85.4(6) . . . . yes C(19) B(1) C(31) C(32) 26.7(7) . . . . yes C(19) B(1) C(31) C(36) -158.5(5) . . . . yes C(19) B(1) C(37) C(38) -162.5(4) . . . . yes C(19) B(1) C(37) C(42) 20.3(6) . . . . yes C(20) C(19) C(24) C(23) 1.6(8) . . . . yes C(20) C(19) B(1) C(25) 166.7(5) . . . . yes C(20) C(19) B(1) C(31) 50.1(7) . . . . yes C(20) C(19) B(1) C(37) -70.4(6) . . . . yes C(20) C(21) C(22) C(23) -0.7(9) . . . . yes C(21) C(20) C(19) C(24) -0.3(8) . . . . yes C(21) C(20) C(19) B(1) -176.2(5) . . . . yes C(21) C(22) C(23) C(24) 2.1(9) . . . . yes C(23) C(24) C(19) B(1) 177.4(5) . . . . yes C(24) C(19) B(1) C(25) -8.8(7) . . . . yes C(24) C(19) B(1) C(31) -125.4(5) . . . . yes C(24) C(19) B(1) C(37) 114.0(6) . . . . yes C(25) C(26) C(27) C(28) 3.8(9) . . . . yes C(25) C(30) C(29) C(28) 1.2(8) . . . . yes C(25) B(1) C(31) C(32) -92.7(6) . . . . yes C(25) B(1) C(31) C(36) 82.1(6) . . . . yes C(25) B(1) C(37) C(38) -39.2(6) . . . . yes C(25) B(1) C(37) C(42) 143.6(5) . . . . yes C(26) C(25) C(30) C(29) 0.5(8) . . . . yes C(26) C(25) B(1) C(31) -146.5(5) . . . . yes C(26) C(25) B(1) C(37) -28.3(6) . . . . yes C(26) C(27) C(28) C(29) -1.8(8) . . . . yes C(27) C(26) C(25) C(30) -3.0(8) . . . . yes C(27) C(26) C(25) B(1) 176.3(5) . . . . yes C(27) C(28) C(29) C(30) -0.6(8) . . . . yes C(29) C(30) C(25) B(1) -178.7(5) . . . . yes C(30) C(25) B(1) C(31) 32.7(7) . . . . yes C(30) C(25) B(1) C(37) 150.9(5) . . . . yes C(31) C(32) C(33) C(34) 3.6(8) . . . . yes C(31) C(36) C(35) C(34) -1.6(9) . . . . yes C(31) B(1) C(37) C(38) 77.2(6) . . . . yes C(31) B(1) C(37) C(42) -99.9(5) . . . . yes C(32) C(31) C(36) C(35) 2.3(8) . . . . yes C(32) C(31) B(1) C(37) 148.6(5) . . . . yes C(32) C(33) C(34) C(35) -2.5(9) . . . . yes C(33) C(32) C(31) C(36) -3.4(8) . . . . yes C(33) C(32) C(31) B(1) 171.9(5) . . . . yes C(33) C(34) C(35) C(36) 1.7(9) . . . . yes C(35) C(36) C(31) B(1) -172.8(5) . . . . yes C(36) C(31) B(1) C(37) -36.6(6) . . . . yes C(37) C(38) C(39) C(40) 1.4(9) . . . . yes C(37) C(42) C(41) C(40) -1.0(9) . . . . yes C(38) C(37) C(42) C(41) 1.3(7) . . . . yes C(38) C(39) C(40) C(41) -1.0(9) . . . . yes C(39) C(38) C(37) C(42) -1.5(8) . . . . yes C(39) C(38) C(37) B(1) -178.8(5) . . . . yes C(39) C(40) C(41) C(42) 0.8(8) . . . . yes C(41) C(42) C(37) B(1) 178.5(5) . . . . yes C(41) C(42) C(37) B(1) 178.5(5) . . . . yes