# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1701 data_General _audit_creation_date 'Thu Mar 23 22:41:49 2000' _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 ' Eiji Asato ' _publ_contact_author_address ; Department of Chemistry, Biology and Marine Science, College of Science, University of the Ryukyus, Nishihara, Okinawa 903-0213, Japan ; _publ_contact_author_email ' asato@sci.u-ryukyu.ac.jp ' _publ_contact_author_fax ' +81-98-895-8587 ' _publ_contact_author_phone ' +81-98-895-8536 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' submitted to Chemical Communications ' _publ_requested_category ' submitted to Chemical Communications ' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; submitted to Chemical Communications ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address 'Atsushi Yoshino ' ; Department of Chemistry Biology and Marine Science College of Science University of the Ryukyus Nishihara Okinawa 903-0213, Japan ; 'Tatsuya Miyagi ' ; Department of Chemistry Biology and Marine Science College of Science University of the Ryukyus Nishihara Okinawa 903-0213, Japan ; 'Eiji Asato ' ; Department of Chemistry Biology and Marine Science College of Science University of the Ryukyus Nishihara Okinawa 903-0213, Japan ; 'Masahiro Mikuriya ' ; Department of Chemistry, School of Science, Kwansei Gakuin University, Uegahara, Nishinomiya 622-8501, Japan ; 'Yoshiteru Sakata ' ; The Institute of Scientific and Industrial Research (ISIR) Osaka University Mihogaoka 8-1, Ibaraki Osaka 567-0047, Japan ; 'Ken-ichi Sugiura ' ; The Institute of Scientific and Industrial Research (ISIR) Osaka University Mihogaoka 8-1, Ibaraki Osaka 567-0047, Japan ; 'Kentaro Iwasaki ' ; Faculty of Engineering, Chiba University, Inagaku, Chiba, 263-8522, Japan ; 'Shojun Hino ' ; Faculty of Engineering, Chiba University, Inagaku, Chiba, 263-8522, Japan ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _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. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_Compund_1H2O #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C40 H66 Cl3 N8 Mn3 O19 ' _chemical_formula_moiety '?' _chemical_formula_weight 1234.18 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21/b 21/c 21/a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _cell_length_a 32.315(4) _cell_length_b 23.461(3) _cell_length_c 13.750(3) _cell_angle_alpha 89 _cell_angle_beta 89 _cell_angle_gamma 90 _cell_volume 10424(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 12.0 _cell_measurement_temperature 163.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.230 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.949 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.879 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 9708 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 25.50 _diffrn_measured_fraction_theta_max 0.9991 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 4.80 #------------------------------------------------------------------------------ # 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 9708 _reflns_number_gt 4140 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0768 _refine_ls_wR_factor_ref 0.0952 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4140 _refine_ls_number_parameters 659 _refine_ls_goodness_of_fit_ref 1.537 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.4622 _refine_diff_density_max 0.85 _refine_diff_density_min -0.95 _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) ; 'Cl' 'Cl' 0.148 0.159 ;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 0.07483(4) 0.55791(5) 0.7388(1) 0.0258(3) Uani 1.00 d . . . Mn(2) Mn 0.11966(4) 0.43544(5) 0.76332(10) 0.0233(3) Uani 1.00 d . . . Mn(3) Mn 0.19165(5) 0.37844(7) 0.6342(1) 0.0401(4) Uani 1.00 d . . . Cl(1) Cl 0.1581(2) 0.0159(3) 0.7393(3) 0.135(2) Uani 1.00 d . . . Cl(2) Cl 0.5314(1) 0.2382(2) 0.9864(4) 0.091(1) Uani 1.00 d . . . Cl(3) Cl 0.8170(1) 0.2307(1) 0.6178(3) 0.069(1) Uani 1.00 d . . . O(1) O 0.0590(2) 0.4671(2) 0.7345(5) 0.026(2) Uani 1.00 d . . . O(2) O 0.0825(2) 0.6496(3) 0.7735(5) 0.040(2) Uani 1.00 d . . . O(3) O 0.1822(2) 0.4080(3) 0.7822(4) 0.029(2) Uani 1.00 d . . . O(4) O 0.1897(3) 0.3357(3) 0.4918(5) 0.054(2) Uani 1.00 d . . . O(5) O 0.1311(2) 0.5152(2) 0.7530(4) 0.020(1) Uani 1.00 d . . . O(6) O 0.1337(2) 0.4174(3) 0.6328(5) 0.035(2) Uani 1.00 d . . . O(7) O 0.1361(4) 0.0711(6) 0.7390(8) 0.155(5) Uani 1.00 d . . . O(8) O 0.1417(4) -0.0137(8) 0.6611(8) 0.158(6) Uani 1.00 d . . . O(9) O 0.1423(5) -0.0008(10) 0.8302(8) 0.366(7) Uani 1.00 d . . . O(10) O 0.2020(4) 0.0183(7) 0.733(1) 0.153(6) Uani 1.00 d . . . O(11) O 0.4931(4) 0.2315(6) 1.0329(9) 0.122(5) Uani 1.00 d . . . O(12) O 0.5558(4) 0.2771(5) 1.037(2) 0.192(7) Uani 1.00 d . . . O(13) O 0.5511(5) 0.1880(5) 0.981(1) 0.143(5) Uani 1.00 d . . . O(14) O 0.5279(5) 0.2543(9) 0.890(1) 0.273(7) Uani 1.00 d . . . O(15) O 0.8273(3) 0.1737(4) 0.6268(10) 0.096(4) Uani 1.00 d . . . O(16) O 0.8458(4) 0.2611(6) 0.577(1) 0.178(6) Uani 1.00 d . . . O(17) O 0.8207(6) 0.2582(8) 0.709(2) 0.233(9) Uani 1.00 d . . . O(18) O 0.7789(4) 0.2386(5) 0.588(2) 0.216(7) Uani 1.00 d . . . O(19) O 0.0722(10) 0.118(2) 0.707(2) 0.49(2) Uani 1.00 d . . . N(1) N 0.0135(2) 0.5623(3) 0.6733(6) 0.032(2) Uani 1.00 d . . . N(2) N 0.0848(3) 0.6083(3) 0.5894(6) 0.037(2) Uani 1.00 d . . . N(3) N 0.0623(2) 0.5681(4) 0.9102(6) 0.033(2) Uani 1.00 d . . . N(4) N 0.1165(2) 0.4415(3) 0.9093(5) 0.025(2) Uani 1.00 d . . . N(5) N 0.2547(3) 0.3729(6) 0.6847(7) 0.079(4) Uani 1.00 d . . . N(6) N 0.2301(3) 0.4344(4) 0.5246(6) 0.045(3) Uani 1.00 d . . . N(7) N 0.1668(5) 0.2827(4) 0.6610(8) 0.082(4) Uani 1.00 d . . . N(8) N 0.0932(3) 0.3580(3) 0.7812(6) 0.035(2) Uani 1.00 d . . . C(1) C 0.0224(3) 0.4415(4) 0.7360(7) 0.030(2) Uani 1.00 d . . . C(2) C 0.0196(3) 0.3829(4) 0.7625(7) 0.032(2) Uani 1.00 d . . . C(3) C -0.0191(3) 0.3575(4) 0.7708(8) 0.042(3) Uani 1.00 d . . . C(4) C -0.0560(3) 0.3849(4) 0.7508(8) 0.040(3) Uani 1.00 d . . . C(5) C -0.0525(3) 0.4413(4) 0.7181(8) 0.039(3) Uani 1.00 d . . . C(6) C -0.0146(3) 0.4691(4) 0.7109(6) 0.027(2) Uani 1.00 d . . . C(7) C -0.0978(3) 0.3564(5) 0.759(1) 0.061(4) Uani 1.00 d . . . C(8) C -0.0157(3) 0.5270(4) 0.6722(8) 0.038(3) Uani 1.00 d . . . C(9) C 0.0091(3) 0.6168(5) 0.6206(9) 0.047(3) Uani 1.00 d . . . C(10) C 0.0438(4) 0.6206(5) 0.5471(8) 0.050(3) Uani 1.00 d . . . C(11) C 0.1111(4) 0.5765(6) 0.5207(9) 0.063(4) Uani 1.00 d . . . C(12) C 0.1076(3) 0.6611(4) 0.6134(9) 0.046(3) Uani 1.00 d . . . C(13) C 0.0879(4) 0.6914(5) 0.6989(9) 0.050(3) Uani 1.00 d . . . C(14) C 0.0668(4) 0.6697(5) 0.8637(9) 0.056(4) Uani 1.00 d . . . C(15) C 0.0771(3) 0.6260(4) 0.9389(7) 0.039(3) Uani 1.00 d . . . C(16) C 0.0170(3) 0.5666(4) 0.9201(8) 0.039(3) Uani 1.00 d . . . C(17) C 0.0810(3) 0.5281(4) 0.9794(7) 0.036(3) Uani 1.00 d . . . C(18) C 0.0773(3) 0.4643(4) 0.9554(7) 0.034(3) Uani 1.00 d . . . C(19) C 0.1432(3) 0.4234(4) 0.9714(7) 0.028(2) Uani 1.00 d . . . C(20) C 0.2035(3) 0.3968(3) 0.8632(7) 0.026(2) Uani 1.00 d . . . C(21) C 0.2456(3) 0.3793(4) 0.8588(7) 0.032(2) Uani 1.00 d . . . C(22) C 0.2665(3) 0.3666(3) 0.9466(7) 0.026(2) Uani 1.00 d . . . C(23) C 0.2480(3) 0.3702(4) 1.0352(7) 0.032(2) Uani 1.00 d . . . C(24) C 0.2072(3) 0.3880(4) 1.0403(7) 0.029(2) Uani 1.00 d . . . C(25) C 0.1855(3) 0.4019(4) 0.9547(7) 0.028(2) Uani 1.00 d . . . C(26) C 0.2715(3) 0.3554(5) 1.1275(8) 0.042(3) Uani 1.00 d . . . C(27) C 0.2697(4) 0.3734(6) 0.7703(9) 0.063(4) Uani 1.00 d . . . C(28) C 0.2839(5) 0.375(1) 0.603(1) 0.146(7) Uani 1.00 d . . . C(29) C 0.2747(4) 0.428(1) 0.548(1) 0.121(6) Uani 1.00 d . . . C(30) C 0.2168(5) 0.4935(5) 0.528(1) 0.113(6) Uani 1.00 d . . . C(31) C 0.2217(9) 0.4146(7) 0.427(1) 0.151(8) Uani 1.00 d . . . C(32) C 0.2059(6) 0.3633(8) 0.4096(9) 0.106(6) Uani 1.00 d . . . C(33) C 0.1795(5) 0.2781(7) 0.4897(10) 0.096(5) Uani 1.00 d . . . C(34) C 0.163(1) 0.2558(6) 0.564(1) 0.23(1) Uani 1.00 d . . . C(35) C 0.2007(4) 0.2557(6) 0.714(1) 0.094(5) Uani 1.00 d . . . C(36) C 0.1286(5) 0.2725(5) 0.714(1) 0.070(4) Uani 1.00 d . . . C(37) C 0.1200(3) 0.3074(4) 0.8021(8) 0.039(3) Uani 1.00 d . . . C(38) C 0.0544(3) 0.3455(4) 0.7825(7) 0.034(3) Uani 1.00 d . . . C(39) C 0.1679(3) 0.5400(4) 0.7905(7) 0.035(3) Uani 1.00 d . . . C(40) C 0.1017(5) 0.4091(5) 0.5603(9) 0.062(4) Uani 1.00 d . . . H(1) H -0.0204 0.3190 0.7919 0.0507 Uiso 1.00 calc . . . H(2) H -0.0769 0.4617 0.7018 0.0477 Uiso 1.00 calc . . . H(3) H -0.1145 0.3772 0.8031 0.0713 Uiso 1.00 calc . . . H(4) H -0.1107 0.3558 0.6967 0.0713 Uiso 1.00 calc . . . H(5) H -0.0943 0.3185 0.7817 0.0713 Uiso 1.00 calc . . . H(6) H -0.0411 0.5393 0.6442 0.0455 Uiso 1.00 calc . . . H(7) H -0.0169 0.6180 0.5882 0.0565 Uiso 1.00 calc . . . H(8) H 0.0110 0.6477 0.6648 0.0565 Uiso 1.00 calc . . . H(9) H 0.0440 0.6575 0.5199 0.0585 Uiso 1.00 calc . . . H(10) H 0.0385 0.5932 0.4969 0.0585 Uiso 1.00 calc . . . H(11) H 0.0979 0.5420 0.5027 0.0739 Uiso 1.00 calc . . . H(12) H 0.1162 0.5989 0.4646 0.0739 Uiso 1.00 calc . . . H(13) H 0.1370 0.5678 0.5513 0.0739 Uiso 1.00 calc . . . H(14) H 0.1353 0.6513 0.6297 0.0550 Uiso 1.00 calc . . . H(15) H 0.1075 0.6855 0.5587 0.0550 Uiso 1.00 calc . . . H(16) H 0.0621 0.7069 0.6801 0.0623 Uiso 1.00 calc . . . H(17) H 0.1057 0.7210 0.7209 0.0623 Uiso 1.00 calc . . . H(18) H 0.0794 0.7050 0.8799 0.0676 Uiso 1.00 calc . . . H(19) H 0.0377 0.6744 0.8598 0.0676 Uiso 1.00 calc . . . H(20) H 0.0644 0.6364 0.9986 0.0467 Uiso 1.00 calc . . . H(21) H 0.1063 0.6248 0.9472 0.0467 Uiso 1.00 calc . . . H(22) H 0.0097 0.5768 0.9847 0.0465 Uiso 1.00 calc . . . H(23) H 0.0051 0.5926 0.8757 0.0465 Uiso 1.00 calc . . . H(24) H 0.0073 0.5291 0.9067 0.0465 Uiso 1.00 calc . . . H(25) H 0.1097 0.5371 0.9836 0.0432 Uiso 1.00 calc . . . H(26) H 0.0684 0.5343 1.0409 0.0432 Uiso 1.00 calc . . . H(27) H 0.0549 0.4591 0.9112 0.0407 Uiso 1.00 calc . . . H(28) H 0.0718 0.4439 1.0135 0.0407 Uiso 1.00 calc . . . H(29) H 0.1347 0.4244 1.0378 0.0348 Uiso 1.00 calc . . . H(30) H 0.2947 0.3560 0.9434 0.0311 Uiso 1.00 calc . . . H(31) H 0.1939 0.3913 1.1015 0.0344 Uiso 1.00 calc . . . H(32) H 0.2538 0.3605 1.1818 0.0498 Uiso 1.00 calc . . . H(33) H 0.2805 0.3170 1.1244 0.0498 Uiso 1.00 calc . . . H(34) H 0.2947 0.3799 1.1330 0.0498 Uiso 1.00 calc . . . H(35) H 0.2989 0.3693 0.7764 0.0766 Uiso 1.00 calc . . . H(36) H 0.3115 0.3754 0.6266 0.1724 Uiso 1.00 calc . . . H(37) H 0.2800 0.3425 0.5625 0.1724 Uiso 1.00 calc . . . H(38) H 0.2901 0.4278 0.4890 0.1436 Uiso 1.00 calc . . . H(39) H 0.2831 0.4600 0.5861 0.1436 Uiso 1.00 calc . . . H(40) H 0.2220 0.5084 0.5910 0.1361 Uiso 1.00 calc . . . H(41) H 0.2319 0.5149 0.4811 0.1361 Uiso 1.00 calc . . . H(42) H 0.1881 0.4955 0.5141 0.1361 Uiso 1.00 calc . . . H(43) H 0.2032 0.4412 0.3995 0.1816 Uiso 1.00 calc . . . H(44) H 0.2474 0.4158 0.3937 0.1816 Uiso 1.00 calc . . . H(45) H 0.2271 0.3399 0.3831 0.1243 Uiso 1.00 calc . . . H(46) H 0.1843 0.3675 0.3634 0.1243 Uiso 1.00 calc . . . H(47) H 0.1612 0.2730 0.4363 0.1153 Uiso 1.00 calc . . . H(48) H 0.2044 0.2579 0.4784 0.1153 Uiso 1.00 calc . . . H(49) H 0.1726 0.2182 0.5697 0.2672 Uiso 1.00 calc . . . H(50) H 0.1333 0.2544 0.5509 0.2672 Uiso 1.00 calc . . . H(51) H 0.1956 0.2159 0.7182 0.1158 Uiso 1.00 calc . . . H(52) H 0.2258 0.2621 0.6799 0.1158 Uiso 1.00 calc . . . H(53) H 0.2024 0.2715 0.7771 0.1158 Uiso 1.00 calc . . . H(54) H 0.1062 0.2783 0.6707 0.0833 Uiso 1.00 calc . . . H(55) H 0.1288 0.2336 0.7349 0.0833 Uiso 1.00 calc . . . H(56) H 0.1458 0.3206 0.8272 0.0450 Uiso 1.00 calc . . . H(57) H 0.1068 0.2843 0.8492 0.0450 Uiso 1.00 calc . . . H(58) H 0.0479 0.3071 0.7977 0.0396 Uiso 1.00 calc . . . H(59) H 0.1694 0.5335 0.8584 0.0403 Uiso 1.00 calc . . . H(60) H 0.1912 0.5230 0.7595 0.0403 Uiso 1.00 calc . . . H(61) H 0.1679 0.5798 0.7778 0.0403 Uiso 1.00 calc . . . H(62) H 0.0859 0.4429 0.5541 0.0756 Uiso 1.00 calc . . . H(63) H 0.1144 0.4003 0.4994 0.0756 Uiso 1.00 calc . . . H(64) H 0.0844 0.3784 0.5794 0.0756 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) 0.0253(7) 0.0210(6) 0.0311(7) 0.0008(5) -0.0007(6) 0.0032(7) Mn(2) 0.0222(6) 0.0205(6) 0.0272(6) 0.0012(5) -0.0032(6) 0.0021(6) Mn(3) 0.0551(9) 0.0337(8) 0.0316(8) 0.0212(8) 0.0010(8) -0.0009(7) Cl(1) 0.116(3) 0.233(6) 0.057(2) -0.091(3) -0.013(3) 0.022(3) Cl(2) 0.072(2) 0.072(3) 0.129(3) -0.022(2) -0.034(2) 0.031(2) Cl(3) 0.057(2) 0.036(1) 0.113(3) 0.006(1) 0.011(2) 0.013(2) O(1) 0.023(3) 0.020(3) 0.034(3) 0.002(2) -0.007(3) -0.001(3) O(2) 0.053(4) 0.021(3) 0.045(4) -0.002(3) 0.003(4) 0.006(3) O(3) 0.027(3) 0.034(3) 0.026(3) 0.008(3) -0.002(3) -0.002(3) O(4) 0.077(6) 0.051(5) 0.033(4) -0.002(5) 0.008(4) -0.011(4) O(5) 0.014(3) 0.019(3) 0.028(3) -0.001(2) -0.006(3) -0.001(3) O(6) 0.045(4) 0.027(3) 0.032(4) 0.009(3) -0.008(3) -0.004(3) O(7) 0.17(1) 0.25(1) 0.044(6) 0.144(9) -0.016(7) -0.037(8) O(8) 0.123(10) 0.28(2) 0.069(7) -0.09(1) -0.039(7) 0.027(10) O(9) 0.32(1) 0.73(2) 0.046(6) -0.45(1) -0.049(7) 0.09(1) O(10) 0.113(9) 0.23(1) 0.12(1) -0.104(9) -0.016(8) -0.03(1) O(11) 0.100(8) 0.15(1) 0.120(9) -0.064(7) -0.017(7) 0.056(8) O(12) 0.070(8) 0.080(8) 0.43(3) -0.030(7) -0.04(1) -0.04(1) O(13) 0.17(1) 0.081(7) 0.18(1) 0.042(8) -0.02(1) -0.075(8) O(14) 0.11(1) 0.48(2) 0.23(1) -0.07(1) -0.03(1) 0.29(1) O(15) 0.069(6) 0.040(5) 0.18(1) 0.009(5) -0.006(7) 0.027(6) O(16) 0.097(9) 0.14(1) 0.30(2) 0.035(8) 0.08(1) 0.13(1) O(17) 0.21(2) 0.18(1) 0.30(2) 0.01(1) -0.03(2) -0.15(1) O(18) 0.088(8) 0.060(8) 0.50(3) 0.015(6) -0.14(1) -0.01(1) O(19) 0.45(3) 0.74(5) 0.27(3) -0.37(3) 0.06(2) 0.17(3) N(1) 0.030(4) 0.022(4) 0.044(4) 0.009(3) -0.002(4) 0.015(4) N(2) 0.041(5) 0.028(4) 0.042(5) 0.005(4) 0.008(4) 0.008(4) N(3) 0.025(4) 0.036(5) 0.038(4) 0.003(4) -0.001(3) 0.000(4) N(4) 0.026(4) 0.018(4) 0.033(4) -0.002(3) 0.007(3) 0.006(3) N(5) 0.054(6) 0.14(1) 0.039(5) 0.067(6) 0.017(5) 0.016(7) N(6) 0.052(5) 0.035(5) 0.047(5) 0.012(4) -0.003(5) -0.005(4) N(7) 0.17(1) 0.030(5) 0.047(6) 0.039(6) 0.017(7) 0.009(5) N(8) 0.038(5) 0.017(4) 0.049(5) -0.001(3) -0.013(4) 0.002(4) C(1) 0.029(5) 0.032(5) 0.028(4) -0.002(4) -0.015(4) 0.001(5) C(2) 0.025(5) 0.031(5) 0.041(5) 0.002(4) -0.010(4) 0.007(5) C(3) 0.026(5) 0.040(5) 0.060(7) -0.010(4) -0.011(5) 0.002(5) C(4) 0.027(5) 0.040(5) 0.052(6) -0.013(4) -0.016(5) 0.010(6) C(5) 0.028(5) 0.039(6) 0.050(6) -0.009(4) -0.003(5) -0.001(5) C(6) 0.025(5) 0.029(5) 0.026(5) 0.009(4) -0.009(4) -0.001(4) C(7) 0.030(6) 0.050(6) 0.10(1) -0.015(5) -0.013(7) 0.014(7) C(8) 0.036(6) 0.035(6) 0.043(6) 0.009(5) -0.009(5) 0.000(5) C(9) 0.031(5) 0.038(6) 0.071(8) 0.001(5) -0.013(5) 0.020(6) C(10) 0.057(7) 0.046(6) 0.047(6) 0.008(6) -0.005(6) 0.017(6) C(11) 0.070(8) 0.068(8) 0.051(7) 0.021(7) 0.025(6) 0.011(6) C(12) 0.042(6) 0.030(5) 0.067(8) -0.010(5) 0.003(6) 0.020(5) C(13) 0.056(7) 0.031(6) 0.064(7) -0.012(5) -0.002(6) 0.004(5) C(14) 0.072(8) 0.037(6) 0.058(7) 0.003(6) 0.009(7) -0.014(6) C(15) 0.041(6) 0.035(5) 0.041(6) 0.000(5) 0.007(5) -0.011(5) C(16) 0.029(5) 0.037(6) 0.051(6) -0.008(5) 0.003(5) 0.010(5) C(17) 0.033(6) 0.035(5) 0.039(6) 0.006(4) 0.006(5) -0.002(5) C(18) 0.031(5) 0.038(5) 0.032(5) 0.010(4) 0.006(4) 0.009(4) C(19) 0.029(5) 0.022(4) 0.033(5) 0.001(4) 0.002(4) 0.005(4) C(20) 0.020(4) 0.014(4) 0.045(5) -0.004(3) -0.007(4) 0.000(4) C(21) 0.030(5) 0.034(5) 0.033(5) 0.007(4) -0.001(4) 0.006(5) C(22) 0.023(5) 0.012(4) 0.044(6) 0.005(3) -0.009(4) 0.004(4) C(23) 0.033(5) 0.021(4) 0.043(5) -0.009(4) -0.021(5) -0.003(4) C(24) 0.033(5) 0.023(5) 0.032(5) -0.006(4) -0.002(4) 0.012(4) C(25) 0.025(5) 0.024(4) 0.034(5) -0.008(4) -0.002(4) 0.002(4) C(26) 0.039(6) 0.037(6) 0.049(6) -0.009(4) -0.021(5) 0.018(5) C(27) 0.051(7) 0.090(9) 0.049(7) 0.041(6) 0.024(6) 0.016(7) C(28) 0.088(9) 0.30(2) 0.050(8) 0.12(1) 0.042(7) 0.04(1) C(29) 0.044(8) 0.26(2) 0.064(8) 0.01(1) 0.038(6) 0.07(1) C(30) 0.10(1) 0.023(6) 0.21(2) 0.001(7) 0.10(1) 0.002(9) C(31) 0.37(3) 0.051(9) 0.037(8) -0.06(1) -0.05(1) 0.006(7) C(32) 0.16(2) 0.12(1) 0.032(7) -0.07(1) 0.029(9) -0.013(8) C(33) 0.13(1) 0.11(1) 0.048(8) -0.080(9) 0.024(8) -0.038(8) C(34) 0.60(5) 0.030(7) 0.056(9) -0.03(2) 0.08(2) -0.032(7) C(35) 0.085(9) 0.070(8) 0.13(1) 0.056(7) 0.066(8) 0.059(8) C(36) 0.096(10) 0.027(5) 0.086(9) 0.024(6) -0.045(8) -0.024(6) C(37) 0.038(6) 0.024(5) 0.056(6) 0.009(4) -0.012(5) 0.004(5) C(38) 0.032(5) 0.017(4) 0.053(6) 0.001(4) -0.011(5) 0.009(4) C(39) 0.039(6) 0.029(5) 0.037(6) -0.005(4) 0.006(5) 0.003(4) C(40) 0.089(10) 0.058(8) 0.040(7) 0.029(7) -0.006(7) -0.007(6) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SAPI91 _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) O(1) 2.192(6) . . yes Mn(1) O(2) 2.217(6) . . yes Mn(1) O(5) 2.085(5) . . yes Mn(1) N(1) 2.178(8) . . yes Mn(1) N(2) 2.393(8) . . yes Mn(1) N(3) 2.403(8) . . yes Mn(2) O(1) 2.134(6) . . yes Mn(2) O(3) 2.137(6) . . yes Mn(2) O(5) 1.913(5) . . yes Mn(2) O(6) 1.899(7) . . yes Mn(2) N(4) 2.015(7) . . yes Mn(2) N(8) 2.022(8) . . yes Mn(3) O(3) 2.172(6) . . yes Mn(3) O(4) 2.200(7) . . yes Mn(3) O(6) 2.085(7) . . yes Mn(3) N(5) 2.16(1) . . yes Mn(3) N(6) 2.353(10) . . yes Mn(3) N(7) 2.41(1) . . yes Cl(1) O(7) 1.48(1) . . yes Cl(1) O(8) 1.39(1) . . yes Cl(1) O(9) 1.40(1) . . yes Cl(1) O(10) 1.42(1) . . yes Cl(2) O(11) 1.40(1) . . yes Cl(2) O(12) 1.39(1) . . yes Cl(2) O(13) 1.34(1) . . yes Cl(2) O(14) 1.38(1) . . yes Cl(3) O(15) 1.385(9) . . yes Cl(3) O(16) 1.30(1) . . yes Cl(3) O(17) 1.42(2) . . yes Cl(3) O(18) 1.31(1) . . yes O(1) C(1) 1.33(1) . . yes O(2) C(13) 1.43(1) . . yes O(2) C(14) 1.42(1) . . yes O(3) C(20) 1.34(1) . . yes O(4) C(32) 1.40(2) . . yes O(4) C(33) 1.39(2) . . yes O(5) C(39) 1.42(1) . . yes O(6) C(40) 1.45(1) . . yes N(1) C(8) 1.26(1) . . yes N(1) C(9) 1.48(1) . . yes N(2) C(10) 1.48(1) . . yes N(2) C(11) 1.47(1) . . yes N(2) C(12) 1.48(1) . . yes N(3) C(15) 1.49(1) . . yes N(3) C(16) 1.47(1) . . yes N(3) C(17) 1.47(1) . . yes N(4) C(18) 1.51(1) . . yes N(4) C(19) 1.29(1) . . yes N(5) C(27) 1.27(2) . . yes N(5) C(28) 1.46(2) . . yes N(6) C(29) 1.48(2) . . yes N(6) C(30) 1.45(1) . . yes N(6) C(31) 1.44(2) . . yes N(7) C(34) 1.48(2) . . yes N(7) C(35) 1.46(2) . . yes N(7) C(36) 1.46(2) . . yes N(8) C(37) 1.50(1) . . yes N(8) C(38) 1.29(1) . . yes C(1) C(2) 1.43(1) . . yes C(1) C(6) 1.40(1) . . yes C(2) C(3) 1.39(1) . . yes C(2) C(38) 1.45(1) . . yes C(3) C(4) 1.38(1) . . yes C(3) H(1) 0.950 . . no C(4) C(5) 1.40(1) . . yes C(4) C(7) 1.51(1) . . yes C(5) C(6) 1.39(1) . . yes C(5) H(2) 0.949 . . no C(6) C(8) 1.46(1) . . yes C(7) H(3) 0.951 . . no C(7) H(4) 0.947 . . no C(7) H(5) 0.950 . . no C(8) H(6) 0.951 . . no C(9) C(10) 1.51(2) . . yes C(9) H(7) 0.950 . . no C(9) H(8) 0.949 . . no C(10) H(9) 0.943 . . no C(10) H(10) 0.957 . . no C(11) H(11) 0.948 . . no C(11) H(12) 0.949 . . no C(11) H(13) 0.956 . . no C(12) C(13) 1.51(2) . . yes C(12) H(14) 0.953 . . no C(12) H(15) 0.945 . . no C(13) H(16) 0.947 . . no C(13) H(17) 0.949 . . no C(14) C(15) 1.49(2) . . yes C(14) H(18) 0.950 . . no C(14) H(19) 0.948 . . no C(15) H(20) 0.950 . . no C(15) H(21) 0.951 . . no C(16) H(22) 0.950 . . no C(16) H(23) 0.946 . . no C(16) H(24) 0.950 . . no C(17) C(18) 1.54(1) . . yes C(17) H(25) 0.951 . . no C(17) H(26) 0.950 . . no C(18) H(27) 0.954 . . no C(18) H(28) 0.948 . . no C(19) C(25) 1.47(1) . . yes C(19) H(29) 0.954 . . no C(20) C(21) 1.42(1) . . yes C(20) C(25) 1.39(1) . . yes C(21) C(22) 1.41(1) . . yes C(21) C(27) 1.45(1) . . yes C(22) C(23) 1.36(1) . . yes C(22) H(30) 0.945 . . no C(23) C(24) 1.39(1) . . yes C(23) C(26) 1.52(1) . . yes C(24) C(25) 1.41(1) . . yes C(24) H(31) 0.948 . . no C(26) H(32) 0.948 . . no C(26) H(33) 0.947 . . no C(26) H(34) 0.948 . . no C(27) H(35) 0.952 . . no C(28) C(29) 1.49(3) . . yes C(28) H(36) 0.945 . . no C(28) H(37) 0.960 . . no C(29) H(38) 0.951 . . no C(29) H(39) 0.953 . . no C(30) H(40) 0.945 . . no C(30) H(41) 0.952 . . no C(30) H(42) 0.948 . . no C(31) C(32) 1.33(2) . . yes C(31) H(43) 0.947 . . no C(31) H(44) 0.950 . . no C(32) H(45) 0.950 . . no C(32) H(46) 0.950 . . no C(33) C(34) 1.27(2) . . yes C(33) H(47) 0.951 . . no C(33) H(48) 0.946 . . no C(34) H(49) 0.942 . . no C(34) H(50) 0.965 . . no C(35) H(51) 0.951 . . no C(35) H(52) 0.949 . . no C(35) H(53) 0.945 . . no C(36) C(37) 1.49(2) . . yes C(36) H(54) 0.949 . . no C(36) H(55) 0.954 . . no C(37) H(56) 0.954 . . no C(37) H(57) 0.946 . . no C(38) H(58) 0.947 . . no C(39) H(59) 0.947 . . no C(39) H(60) 0.953 . . no C(39) H(61) 0.950 . . no C(40) H(62) 0.946 . . no C(40) H(63) 0.954 . . no C(40) H(64) 0.947 . . 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 O(1) Mn(1) O(2) 167.2(3) . 1_555 1_555 yes O(1) Mn(1) O(5) 74.9(2) . 1_555 1_555 yes O(1) Mn(1) N(1) 79.7(3) . 1_555 1_555 yes O(1) Mn(1) N(2) 119.2(3) . 1_555 1_555 yes O(1) Mn(1) N(3) 94.8(3) . 1_555 1_555 yes O(2) Mn(1) O(5) 110.4(2) . 1_555 1_555 yes O(2) Mn(1) N(1) 98.4(3) . 1_555 1_555 yes O(2) Mn(1) N(2) 71.9(3) . 1_555 1_555 yes O(2) Mn(1) N(3) 73.3(3) . 1_555 1_555 yes O(5) Mn(1) N(1) 148.6(3) . 1_555 1_555 yes O(5) Mn(1) N(2) 101.5(3) . 1_555 1_555 yes O(5) Mn(1) N(3) 95.9(3) . 1_555 1_555 yes N(1) Mn(1) N(2) 75.2(3) . 1_555 1_555 yes N(1) Mn(1) N(3) 104.3(3) . 1_555 1_555 yes N(2) Mn(1) N(3) 144.7(3) . 1_555 1_555 yes O(1) Mn(2) O(3) 175.2(2) . 1_555 1_555 yes O(1) Mn(2) O(5) 79.8(2) . 1_555 1_555 yes O(1) Mn(2) O(6) 97.0(3) . 1_555 1_555 yes O(1) Mn(2) N(4) 96.5(3) . 1_555 1_555 yes O(1) Mn(2) N(8) 87.0(3) . 1_555 1_555 yes O(3) Mn(2) O(5) 96.9(2) . 1_555 1_555 yes O(3) Mn(2) O(6) 79.8(3) . 1_555 1_555 yes O(3) Mn(2) N(4) 87.1(3) . 1_555 1_555 yes O(3) Mn(2) N(8) 96.6(3) . 1_555 1_555 yes O(5) Mn(2) O(6) 95.8(3) . 1_555 1_555 yes O(5) Mn(2) N(4) 90.9(3) . 1_555 1_555 yes O(5) Mn(2) N(8) 165.8(3) . 1_555 1_555 yes O(6) Mn(2) N(4) 165.8(3) . 1_555 1_555 yes O(6) Mn(2) N(8) 90.9(3) . 1_555 1_555 yes N(4) Mn(2) N(8) 85.4(3) . 1_555 1_555 yes O(3) Mn(3) O(4) 167.2(3) . 1_555 1_555 yes O(3) Mn(3) O(6) 75.1(2) . 1_555 1_555 yes O(3) Mn(3) N(5) 81.4(3) . 1_555 1_555 yes O(3) Mn(3) N(6) 119.7(3) . 1_555 1_555 yes O(3) Mn(3) N(7) 96.2(3) . 1_555 1_555 yes O(4) Mn(3) O(6) 99.5(3) . 1_555 1_555 yes O(4) Mn(3) N(5) 106.7(4) . 1_555 1_555 yes O(4) Mn(3) N(6) 72.6(3) . 1_555 1_555 yes O(4) Mn(3) N(7) 72.7(3) . 1_555 1_555 yes O(6) Mn(3) N(5) 151.4(4) . 1_555 1_555 yes O(6) Mn(3) N(6) 102.9(3) . 1_555 1_555 yes O(6) Mn(3) N(7) 96.4(4) . 1_555 1_555 yes N(5) Mn(3) N(6) 75.0(4) . 1_555 1_555 yes N(5) Mn(3) N(7) 102.1(5) . 1_555 1_555 yes N(6) Mn(3) N(7) 142.4(3) . 1_555 1_555 yes O(7) Cl(1) O(8) 104.7(9) . 1_555 1_555 yes O(7) Cl(1) O(9) 94(1) . 1_555 1_555 yes O(7) Cl(1) O(10) 116.4(10) . 1_555 1_555 yes O(8) Cl(1) O(9) 114.4(9) . 1_555 1_555 yes O(8) Cl(1) O(10) 110.5(9) . 1_555 1_555 yes O(9) Cl(1) O(10) 115.4(9) . 1_555 1_555 yes O(11) Cl(2) O(12) 110.2(10) . 1_555 1_555 yes O(11) Cl(2) O(13) 110.4(9) . 1_555 1_555 yes O(11) Cl(2) O(14) 113.3(9) . 1_555 1_555 yes O(12) Cl(2) O(13) 109.4(9) . 1_555 1_555 yes O(12) Cl(2) O(14) 110(1) . 1_555 1_555 yes O(13) Cl(2) O(14) 103(1) . 1_555 1_555 yes O(15) Cl(3) O(16) 113.5(8) . 1_555 1_555 yes O(15) Cl(3) O(17) 109(1) . 1_555 1_555 yes O(15) Cl(3) O(18) 113.0(7) . 1_555 1_555 yes O(16) Cl(3) O(17) 94(1) . 1_555 1_555 yes O(16) Cl(3) O(18) 117(1) . 1_555 1_555 yes O(17) Cl(3) O(18) 106(1) . 1_555 1_555 yes Mn(1) O(1) Mn(2) 96.8(2) . 1_555 1_555 yes Mn(1) O(1) C(1) 130.4(5) . 1_555 1_555 yes Mn(2) O(1) C(1) 131.2(5) . 1_555 1_555 yes Mn(1) O(2) C(13) 121.7(6) . 1_555 1_555 yes Mn(1) O(2) C(14) 118.0(6) . 1_555 1_555 yes C(13) O(2) C(14) 116.2(8) . 1_555 1_555 yes Mn(2) O(3) Mn(3) 96.6(2) . 1_555 1_555 yes Mn(2) O(3) C(20) 130.4(5) . 1_555 1_555 yes Mn(3) O(3) C(20) 130.3(5) . 1_555 1_555 yes Mn(3) O(4) C(32) 119.7(8) . 1_555 1_555 yes Mn(3) O(4) C(33) 117.9(7) . 1_555 1_555 yes C(32) O(4) C(33) 121(1) . 1_555 1_555 yes Mn(1) O(5) Mn(2) 108.0(2) . 1_555 1_555 yes Mn(1) O(5) C(39) 124.6(5) . 1_555 1_555 yes Mn(2) O(5) C(39) 122.3(5) . 1_555 1_555 yes Mn(2) O(6) Mn(3) 107.7(3) . 1_555 1_555 yes Mn(2) O(6) C(40) 120.6(7) . 1_555 1_555 yes Mn(3) O(6) C(40) 126.0(6) . 1_555 1_555 yes Mn(1) N(1) C(8) 131.2(7) . 1_555 1_555 yes Mn(1) N(1) C(9) 109.4(6) . 1_555 1_555 yes C(8) N(1) C(9) 119.4(8) . 1_555 1_555 yes Mn(1) N(2) C(10) 108.3(6) . 1_555 1_555 yes Mn(1) N(2) C(11) 112.2(6) . 1_555 1_555 yes Mn(1) N(2) C(12) 106.8(6) . 1_555 1_555 yes C(10) N(2) C(11) 111.4(9) . 1_555 1_555 yes C(10) N(2) C(12) 111.9(8) . 1_555 1_555 yes C(11) N(2) C(12) 106.3(9) . 1_555 1_555 yes Mn(1) N(3) C(15) 107.1(6) . 1_555 1_555 yes Mn(1) N(3) C(16) 104.8(6) . 1_555 1_555 yes Mn(1) N(3) C(17) 120.2(6) . 1_555 1_555 yes C(15) N(3) C(16) 108.4(8) . 1_555 1_555 yes C(15) N(3) C(17) 106.2(8) . 1_555 1_555 yes C(16) N(3) C(17) 109.6(8) . 1_555 1_555 yes Mn(2) N(4) C(18) 119.0(6) . 1_555 1_555 yes Mn(2) N(4) C(19) 127.1(6) . 1_555 1_555 yes C(18) N(4) C(19) 113.6(7) . 1_555 1_555 yes Mn(3) N(5) C(27) 131.0(8) . 1_555 1_555 yes Mn(3) N(5) C(28) 111.1(8) . 1_555 1_555 yes C(27) N(5) C(28) 117(1) . 1_555 1_555 yes Mn(3) N(6) C(29) 108.7(8) . 1_555 1_555 yes Mn(3) N(6) C(30) 110.8(8) . 1_555 1_555 yes Mn(3) N(6) C(31) 108.4(9) . 1_555 1_555 yes C(29) N(6) C(30) 111(1) . 1_555 1_555 yes C(29) N(6) C(31) 110(1) . 1_555 1_555 yes C(30) N(6) C(31) 106(1) . 1_555 1_555 yes Mn(3) N(7) C(34) 106.9(9) . 1_555 1_555 yes Mn(3) N(7) C(35) 103.4(9) . 1_555 1_555 yes Mn(3) N(7) C(36) 120.9(7) . 1_555 1_555 yes C(34) N(7) C(35) 109(1) . 1_555 1_555 yes C(34) N(7) C(36) 107(1) . 1_555 1_555 yes C(35) N(7) C(36) 108.2(10) . 1_555 1_555 yes Mn(2) N(8) C(37) 119.4(6) . 1_555 1_555 yes Mn(2) N(8) C(38) 128.2(6) . 1_555 1_555 yes C(37) N(8) C(38) 112.2(8) . 1_555 1_555 yes O(1) C(1) C(2) 119.9(8) . 1_555 1_555 yes O(1) C(1) C(6) 123.1(8) . 1_555 1_555 yes C(2) C(1) C(6) 117.0(8) . 1_555 1_555 yes C(1) C(2) C(3) 119.4(8) . 1_555 1_555 yes C(1) C(2) C(38) 125.5(8) . 1_555 1_555 yes C(3) C(2) C(38) 115.0(9) . 1_555 1_555 yes C(2) C(3) C(4) 124.2(9) . 1_555 1_555 yes C(2) C(3) H(1) 118.1 . 1_555 1_555 no C(4) C(3) H(1) 117.7 . 1_555 1_555 no C(3) C(4) C(5) 115.6(9) . 1_555 1_555 yes C(3) C(4) C(7) 123.4(9) . 1_555 1_555 yes C(5) C(4) C(7) 120.9(9) . 1_555 1_555 yes C(4) C(5) C(6) 122.5(9) . 1_555 1_555 yes C(4) C(5) H(2) 119.0 . 1_555 1_555 no C(6) C(5) H(2) 118.5 . 1_555 1_555 no C(1) C(6) C(5) 121.0(9) . 1_555 1_555 yes C(1) C(6) C(8) 122.8(9) . 1_555 1_555 yes C(5) C(6) C(8) 116.2(8) . 1_555 1_555 yes C(4) C(7) H(3) 109.0 . 1_555 1_555 no C(4) C(7) H(4) 109.6 . 1_555 1_555 no C(4) C(7) H(5) 109.3 . 1_555 1_555 no H(3) C(7) H(4) 109.7 . 1_555 1_555 no H(3) C(7) H(5) 109.5 . 1_555 1_555 no H(4) C(7) H(5) 109.8 . 1_555 1_555 no N(1) C(8) C(6) 126.1(9) . 1_555 1_555 yes N(1) C(8) H(6) 117.0 . 1_555 1_555 no C(6) C(8) H(6) 116.9 . 1_555 1_555 no N(1) C(9) C(10) 107.8(9) . 1_555 1_555 yes N(1) C(9) H(7) 110.1 . 1_555 1_555 no N(1) C(9) H(8) 110.0 . 1_555 1_555 no C(10) C(9) H(7) 109.9 . 1_555 1_555 no C(10) C(9) H(8) 109.5 . 1_555 1_555 no H(7) C(9) H(8) 109.6 . 1_555 1_555 no N(2) C(10) C(9) 113.0(9) . 1_555 1_555 yes N(2) C(10) H(9) 109.2 . 1_555 1_555 no N(2) C(10) H(10) 108.2 . 1_555 1_555 no C(9) C(10) H(9) 108.9 . 1_555 1_555 no C(9) C(10) H(10) 108.1 . 1_555 1_555 no H(9) C(10) H(10) 109.4 . 1_555 1_555 no N(2) C(11) H(11) 109.8 . 1_555 1_555 no N(2) C(11) H(12) 109.8 . 1_555 1_555 no N(2) C(11) H(13) 109.3 . 1_555 1_555 no H(11) C(11) H(12) 109.8 . 1_555 1_555 no H(11) C(11) H(13) 109.1 . 1_555 1_555 no H(12) C(11) H(13) 109.0 . 1_555 1_555 no N(2) C(12) C(13) 111.0(8) . 1_555 1_555 yes N(2) C(12) H(14) 108.5 . 1_555 1_555 no N(2) C(12) H(15) 109.1 . 1_555 1_555 no C(13) C(12) H(14) 109.1 . 1_555 1_555 no C(13) C(12) H(15) 109.6 . 1_555 1_555 no H(14) C(12) H(15) 109.6 . 1_555 1_555 no O(2) C(13) C(12) 106.6(8) . 1_555 1_555 yes O(2) C(13) H(16) 110.7 . 1_555 1_555 no O(2) C(13) H(17) 110.3 . 1_555 1_555 no C(12) C(13) H(16) 109.7 . 1_555 1_555 no C(12) C(13) H(17) 109.6 . 1_555 1_555 no H(16) C(13) H(17) 109.8 . 1_555 1_555 no O(2) C(14) C(15) 107.3(9) . 1_555 1_555 yes O(2) C(14) H(18) 109.9 . 1_555 1_555 no O(2) C(14) H(19) 110.2 . 1_555 1_555 no C(15) C(14) H(18) 109.9 . 1_555 1_555 no C(15) C(14) H(19) 110.0 . 1_555 1_555 no H(18) C(14) H(19) 109.6 . 1_555 1_555 no N(3) C(15) C(14) 111.7(9) . 1_555 1_555 yes N(3) C(15) H(20) 108.9 . 1_555 1_555 no N(3) C(15) H(21) 108.8 . 1_555 1_555 no C(14) C(15) H(20) 109.0 . 1_555 1_555 no C(14) C(15) H(21) 109.0 . 1_555 1_555 no H(20) C(15) H(21) 109.4 . 1_555 1_555 no N(3) C(16) H(22) 109.1 . 1_555 1_555 no N(3) C(16) H(23) 109.3 . 1_555 1_555 no N(3) C(16) H(24) 109.3 . 1_555 1_555 no H(22) C(16) H(23) 109.8 . 1_555 1_555 no H(22) C(16) H(24) 109.5 . 1_555 1_555 no H(23) C(16) H(24) 109.8 . 1_555 1_555 no N(3) C(17) C(18) 116.8(8) . 1_555 1_555 yes N(3) C(17) H(25) 107.3 . 1_555 1_555 no N(3) C(17) H(26) 107.5 . 1_555 1_555 no C(18) C(17) H(25) 107.8 . 1_555 1_555 no C(18) C(17) H(26) 107.9 . 1_555 1_555 no H(25) C(17) H(26) 109.3 . 1_555 1_555 no N(4) C(18) C(17) 111.7(8) . 1_555 1_555 yes N(4) C(18) H(27) 108.8 . 1_555 1_555 no N(4) C(18) H(28) 109.3 . 1_555 1_555 no C(17) C(18) H(27) 108.7 . 1_555 1_555 no C(17) C(18) H(28) 109.0 . 1_555 1_555 no H(27) C(18) H(28) 109.3 . 1_555 1_555 no N(4) C(19) C(25) 129.2(9) . 1_555 1_555 yes N(4) C(19) H(29) 115.7 . 1_555 1_555 no C(25) C(19) H(29) 115.1 . 1_555 1_555 no O(3) C(20) C(21) 120.9(9) . 1_555 1_555 yes O(3) C(20) C(25) 121.5(8) . 1_555 1_555 yes C(21) C(20) C(25) 117.6(8) . 1_555 1_555 yes C(20) C(21) C(22) 118.7(9) . 1_555 1_555 yes C(20) C(21) C(27) 125.1(9) . 1_555 1_555 yes C(22) C(21) C(27) 116.1(9) . 1_555 1_555 yes C(21) C(22) C(23) 122.9(8) . 1_555 1_555 yes C(21) C(22) H(30) 118.4 . 1_555 1_555 no C(23) C(22) H(30) 118.7 . 1_555 1_555 no C(22) C(23) C(24) 118.8(9) . 1_555 1_555 yes C(22) C(23) C(26) 121.0(9) . 1_555 1_555 yes C(24) C(23) C(26) 120.2(9) . 1_555 1_555 yes C(23) C(24) C(25) 120.1(9) . 1_555 1_555 yes C(23) C(24) H(31) 120.1 . 1_555 1_555 no C(25) C(24) H(31) 119.8 . 1_555 1_555 no C(19) C(25) C(20) 123.9(8) . 1_555 1_555 yes C(19) C(25) C(24) 114.2(8) . 1_555 1_555 yes C(20) C(25) C(24) 121.9(9) . 1_555 1_555 yes C(23) C(26) H(32) 109.0 . 1_555 1_555 no C(23) C(26) H(33) 109.4 . 1_555 1_555 no C(23) C(26) H(34) 108.8 . 1_555 1_555 no H(32) C(26) H(33) 109.9 . 1_555 1_555 no H(32) C(26) H(34) 109.8 . 1_555 1_555 no H(33) C(26) H(34) 109.9 . 1_555 1_555 no N(5) C(27) C(21) 125(1) . 1_555 1_555 yes N(5) C(27) H(35) 117.1 . 1_555 1_555 no C(21) C(27) H(35) 117.9 . 1_555 1_555 no N(5) C(28) C(29) 107(1) . 1_555 1_555 yes N(5) C(28) H(36) 110.5 . 1_555 1_555 no N(5) C(28) H(37) 109.5 . 1_555 1_555 no C(29) C(28) H(36) 111.0 . 1_555 1_555 no C(29) C(28) H(37) 109.8 . 1_555 1_555 no H(36) C(28) H(37) 109.0 . 1_555 1_555 no N(6) C(29) C(28) 112(1) . 1_555 1_555 yes N(6) C(29) H(38) 109.0 . 1_555 1_555 no N(6) C(29) H(39) 108.8 . 1_555 1_555 no C(28) C(29) H(38) 108.8 . 1_555 1_555 no C(28) C(29) H(39) 108.2 . 1_555 1_555 no H(38) C(29) H(39) 109.1 . 1_555 1_555 no N(6) C(30) H(40) 109.2 . 1_555 1_555 no N(6) C(30) H(41) 109.1 . 1_555 1_555 no N(6) C(30) H(42) 109.2 . 1_555 1_555 no H(40) C(30) H(41) 109.7 . 1_555 1_555 no H(40) C(30) H(42) 110.0 . 1_555 1_555 no H(41) C(30) H(42) 109.5 . 1_555 1_555 no N(6) C(31) C(32) 122(1) . 1_555 1_555 yes N(6) C(31) H(43) 106.4 . 1_555 1_555 no N(6) C(31) H(44) 106.1 . 1_555 1_555 no C(32) C(31) H(43) 106.2 . 1_555 1_555 no C(32) C(31) H(44) 105.9 . 1_555 1_555 no H(43) C(31) H(44) 109.8 . 1_555 1_555 no O(4) C(32) C(31) 114(1) . 1_555 1_555 yes O(4) C(32) H(45) 108.2 . 1_555 1_555 no O(4) C(32) H(46) 108.1 . 1_555 1_555 no C(31) C(32) H(45) 108.3 . 1_555 1_555 no C(31) C(32) H(46) 108.1 . 1_555 1_555 no H(45) C(32) H(46) 109.5 . 1_555 1_555 no O(4) C(33) C(34) 118(1) . 1_555 1_555 yes O(4) C(33) H(47) 106.5 . 1_555 1_555 no O(4) C(33) H(48) 107.0 . 1_555 1_555 no C(34) C(33) H(47) 107.6 . 1_555 1_555 no C(34) C(33) H(48) 106.9 . 1_555 1_555 no H(47) C(33) H(48) 109.7 . 1_555 1_555 no N(7) C(34) C(33) 120(1) . 1_555 1_555 yes N(7) C(34) H(49) 107.3 . 1_555 1_555 no N(7) C(34) H(50) 106.1 . 1_555 1_555 no C(33) C(34) H(49) 107.4 . 1_555 1_555 no C(33) C(34) H(50) 106.3 . 1_555 1_555 no H(49) C(34) H(50) 108.8 . 1_555 1_555 no N(7) C(35) H(51) 109.1 . 1_555 1_555 no N(7) C(35) H(52) 109.0 . 1_555 1_555 no N(7) C(35) H(53) 109.4 . 1_555 1_555 no H(51) C(35) H(52) 109.5 . 1_555 1_555 no H(51) C(35) H(53) 109.8 . 1_555 1_555 no H(52) C(35) H(53) 110.0 . 1_555 1_555 no N(7) C(36) C(37) 118(1) . 1_555 1_555 yes N(7) C(36) H(54) 107.8 . 1_555 1_555 no N(7) C(36) H(55) 107.6 . 1_555 1_555 no C(37) C(36) H(54) 106.8 . 1_555 1_555 no C(37) C(36) H(55) 106.7 . 1_555 1_555 no H(54) C(36) H(55) 109.2 . 1_555 1_555 no N(8) C(37) C(36) 112.9(9) . 1_555 1_555 yes N(8) C(37) H(56) 108.5 . 1_555 1_555 no N(8) C(37) H(57) 109.1 . 1_555 1_555 no C(36) C(37) H(56) 107.9 . 1_555 1_555 no C(36) C(37) H(57) 108.8 . 1_555 1_555 no H(56) C(37) H(57) 109.4 . 1_555 1_555 no N(8) C(38) C(2) 127.8(8) . 1_555 1_555 yes N(8) C(38) H(58) 115.8 . 1_555 1_555 no C(2) C(38) H(58) 116.3 . 1_555 1_555 no O(5) C(39) H(59) 109.6 . 1_555 1_555 no O(5) C(39) H(60) 109.3 . 1_555 1_555 no O(5) C(39) H(61) 109.6 . 1_555 1_555 no H(59) C(39) H(60) 109.5 . 1_555 1_555 no H(59) C(39) H(61) 109.7 . 1_555 1_555 no H(60) C(39) H(61) 109.2 . 1_555 1_555 no O(6) C(40) H(62) 109.4 . 1_555 1_555 no O(6) C(40) H(63) 109.0 . 1_555 1_555 no O(6) C(40) H(64) 109.4 . 1_555 1_555 no H(62) C(40) H(63) 109.5 . 1_555 1_555 no H(62) C(40) H(64) 110.1 . 1_555 1_555 no H(63) C(40) H(64) 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 Mn(1) O(1) Mn(2) O(3) -53(2) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) Mn(2) O(5) -5.4(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) Mn(2) O(6) -100.0(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) Mn(2) N(4) 84.3(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) Mn(2) N(8) 169.4(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) C(1) C(2) -160.5(7) 1_555 1_555 1_555 1_555 yes Mn(1) O(1) C(1) C(6) 20(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(2) C(13) C(12) -27(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(2) C(14) C(15) 41(1) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) Mn(2) O(1) 5.9(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) Mn(2) O(3) -177.7(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) Mn(2) O(6) 101.9(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) Mn(2) N(4) -90.6(3) 1_555 1_555 1_555 1_555 yes Mn(1) O(5) Mn(2) N(8) -15(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(8) C(6) -5(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(1) C(9) C(10) 56.4(10) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(10) C(9) 19(1) 1_555 1_555 1_555 1_555 yes Mn(1) N(2) C(12) C(13) -48.2(9) 1_555 1_555 1_555 1_555 yes Mn(1) N(3) C(15) C(14) 39.8(10) 1_555 1_555 1_555 1_555 yes Mn(1) N(3) C(17) C(18) -47(1) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) Mn(1) O(2) -110(1) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) Mn(1) O(5) 5.0(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) Mn(1) N(1) 166.4(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) Mn(1) N(2) 100.0(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) Mn(1) N(3) -89.8(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) C(1) C(2) 1(1) 1_555 1_555 1_555 1_555 yes Mn(2) O(1) C(1) C(6) -177.4(6) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) Mn(3) O(4) -59(1) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) Mn(3) O(6) 6.6(2) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) Mn(3) N(5) 170.3(4) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) Mn(3) N(6) 103.2(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) Mn(3) N(7) -88.3(4) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) C(20) C(21) -179.5(6) 1_555 1_555 1_555 1_555 yes Mn(2) O(3) C(20) C(25) 0(1) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) Mn(1) O(1) -5.8(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) Mn(1) O(2) 161.9(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) Mn(1) N(1) -42.9(6) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) Mn(1) N(2) -123.3(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(5) Mn(1) N(3) 87.5(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) Mn(3) O(3) -7.8(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) Mn(3) O(4) 160.4(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) Mn(3) N(5) -43.2(9) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) Mn(3) N(6) -125.5(3) 1_555 1_555 1_555 1_555 yes Mn(2) O(6) Mn(3) N(7) 86.9(4) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(18) C(17) -97.0(8) 1_555 1_555 1_555 1_555 yes Mn(2) N(4) C(19) C(25) 10(1) 1_555 1_555 1_555 1_555 yes Mn(2) N(8) C(37) C(36) -99.0(10) 1_555 1_555 1_555 1_555 yes Mn(2) N(8) C(38) C(2) 6(1) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) Mn(2) O(1) -54(2) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) Mn(2) O(5) -101.8(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) Mn(2) O(6) -7.1(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) Mn(2) N(4) 167.7(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) Mn(2) N(8) 82.6(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) C(20) C(21) 23(1) 1_555 1_555 1_555 1_555 yes Mn(3) O(3) C(20) C(25) -156.4(6) 1_555 1_555 1_555 1_555 yes Mn(3) O(4) C(32) C(31) 0(2) 1_555 1_555 1_555 1_555 yes Mn(3) O(4) C(33) C(34) 16(2) 1_555 1_555 1_555 1_555 yes Mn(3) O(6) Mn(2) O(1) -175.8(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(6) Mn(2) O(3) 7.8(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(6) Mn(2) O(5) 103.8(3) 1_555 1_555 1_555 1_555 yes Mn(3) O(6) Mn(2) N(4) -13(1) 1_555 1_555 1_555 1_555 yes Mn(3) O(6) Mn(2) N(8) -88.8(3) 1_555 1_555 1_555 1_555 yes Mn(3) N(5) C(27) C(21) -1(2) 1_555 1_555 1_555 1_555 yes Mn(3) N(5) C(28) C(29) 55(1) 1_555 1_555 1_555 1_555 yes Mn(3) N(6) C(29) C(28) 21(1) 1_555 1_555 1_555 1_555 yes Mn(3) N(6) C(31) C(32) -19(2) 1_555 1_555 1_555 1_555 yes Mn(3) N(7) C(34) C(33) 14(3) 1_555 1_555 1_555 1_555 yes Mn(3) N(7) C(36) C(37) -40(1) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(2) C(13) -150(1) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(2) C(14) 6(1) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) O(5) C(39) -160.9(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(1) C(8) 19.4(9) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(1) C(9) -158.7(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(10) 77.1(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(11) -46.2(8) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(2) C(12) -162.3(6) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(3) C(15) 171.5(6) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(3) C(16) -73.4(6) 1_555 1_555 1_555 1_555 yes O(1) Mn(1) N(3) C(17) 50.4(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) O(3) C(20) 143(2) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) O(5) C(39) 161.6(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) O(6) C(40) -20.9(8) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) N(4) C(18) -0.5(6) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) N(4) C(19) 173.2(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) N(8) C(37) 177.6(7) 1_555 1_555 1_555 1_555 yes O(1) Mn(2) N(8) C(38) -6.7(9) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(3) 175.3(9) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(38) -4(1) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(6) C(5) -176.9(9) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(6) C(8) 5(1) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(1) C(1) 55(1) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) O(5) C(39) 6.9(7) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(1) C(8) -147.8(9) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(1) C(9) 34.2(7) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(10) -96.0(7) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(11) 140.7(8) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(2) C(12) 24.6(6) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(3) C(15) -13.3(6) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(3) C(16) 101.8(6) 1_555 1_555 1_555 1_555 yes O(2) Mn(1) N(3) C(17) -134.4(7) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(12) N(2) 49(1) 1_555 1_555 1_555 1_555 yes O(2) C(14) C(15) N(3) -53(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) O(1) C(1) 140(2) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) O(5) C(39) -22.0(7) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) O(6) C(40) 162.7(8) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) N(4) C(18) 176.3(6) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) N(4) C(19) -10.0(8) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) N(8) C(37) 0.9(7) 1_555 1_555 1_555 1_555 yes O(3) Mn(2) N(8) C(38) 176.6(9) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) O(4) C(32) 156(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) O(4) C(33) -35(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) O(6) C(40) -161.0(9) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(5) C(27) 15(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(5) C(28) -156(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(6) C(29) 76(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(6) C(30) -46(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(6) C(31) -163(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(7) C(34) 169(1) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(7) C(35) -75.1(8) 1_555 1_555 1_555 1_555 yes O(3) Mn(3) N(7) C(36) 46.0(10) 1_555 1_555 1_555 1_555 yes O(3) C(20) C(21) C(22) -178.5(8) 1_555 1_555 1_555 1_555 yes O(3) C(20) C(21) C(27) 1(1) 1_555 1_555 1_555 1_555 yes O(3) C(20) C(25) C(19) -4(1) 1_555 1_555 1_555 1_555 yes O(3) C(20) C(25) C(24) 177.5(8) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) O(3) C(20) 102(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) O(6) C(40) 7.2(9) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(5) C(27) -153(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(5) C(28) 33(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(6) C(29) -107(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(6) C(30) 129(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(6) C(31) 12(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(7) C(34) -4(1) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(7) C(35) 111.3(9) 1_555 1_555 1_555 1_555 yes O(4) Mn(3) N(7) C(36) -127(1) 1_555 1_555 1_555 1_555 yes O(4) C(32) C(31) N(6) 13(3) 1_555 1_555 1_555 1_555 yes O(4) C(33) C(34) N(7) -21(3) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) O(1) C(1) 171.5(8) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) O(2) C(13) 97.7(8) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) O(2) C(14) -105.9(8) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(1) C(8) 55(1) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(1) C(9) -122.4(7) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(2) C(10) 156.1(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(2) C(11) 32.8(8) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(2) C(12) -83.3(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(3) C(15) 96.2(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(3) C(16) -148.7(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(1) N(3) C(17) -24.9(7) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(1) C(1) -171.7(8) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(3) C(20) 95.9(7) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) O(6) C(40) -101.3(7) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(4) C(18) 79.4(6) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(4) C(19) -106.9(8) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(8) C(37) -160(1) 1_555 1_555 1_555 1_555 yes O(5) Mn(2) N(8) C(38) 14(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(1) C(1) 93.6(8) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(3) C(20) -169.4(7) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) O(5) C(39) -102.4(7) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(4) C(18) -162(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(4) C(19) 11(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(8) C(37) 80.7(7) 1_555 1_555 1_555 1_555 yes O(6) Mn(2) N(8) C(38) -103.6(9) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) O(3) C(20) 169.0(7) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) O(4) C(32) 92(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) O(4) C(33) -99(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(5) C(27) 50(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(5) C(28) -122(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(6) C(29) 156(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(6) C(30) 33(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(6) C(31) -83(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(7) C(34) 93(1) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(7) C(35) -150.7(8) 1_555 1_555 1_555 1_555 yes O(6) Mn(3) N(7) C(36) -29.6(10) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(1) C(1) -27.1(7) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(2) C(13) -69.5(8) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(2) C(14) 86.8(8) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) O(5) C(39) 162.1(6) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(10) 8.2(6) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(11) -115.1(8) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(2) C(12) 128.8(7) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(3) C(15) -107.9(6) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(3) C(16) 7.2(7) 1_555 1_555 1_555 1_555 yes N(1) Mn(1) N(3) C(17) 131.0(7) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(6) C(1) -13(1) 1_555 1_555 1_555 1_555 yes N(1) C(8) C(6) C(5) 168(1) 1_555 1_555 1_555 1_555 yes N(1) C(9) C(10) N(2) -49(1) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(1) C(1) -93.5(8) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(2) C(13) 1.8(7) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(2) C(14) 158.1(8) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) O(5) C(39) 81.7(7) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(8) 143(1) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(1) C(9) -34.5(7) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(3) C(15) -23.5(8) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(3) C(16) 91.7(7) 1_555 1_555 1_555 1_555 yes N(2) Mn(1) N(3) C(17) -144.6(7) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) O(1) C(1) 76.6(7) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) O(2) C(13) -172.1(8) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) O(2) C(14) -15.7(7) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) O(5) C(39) -67.5(7) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) N(1) C(8) -73.0(10) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) N(1) C(9) 108.9(7) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) N(2) C(10) -85.8(8) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) N(2) C(11) 150.9(7) 1_555 1_555 1_555 1_555 yes N(3) Mn(1) N(2) C(12) 34.8(9) 1_555 1_555 1_555 1_555 yes N(3) C(17) C(18) N(4) 99.2(9) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(1) C(1) -82.0(8) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(3) C(20) 5.4(7) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(5) C(39) 65.1(7) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) O(6) C(40) 141(1) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) N(8) C(37) -85.6(7) 1_555 1_555 1_555 1_555 yes N(4) Mn(2) N(8) C(38) 90.1(9) 1_555 1_555 1_555 1_555 yes N(4) C(19) C(25) C(20) -1(1) 1_555 1_555 1_555 1_555 yes N(4) C(19) C(25) C(24) 177.2(9) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) O(3) C(20) -27.3(8) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) O(4) C(32) -75(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) O(4) C(33) 92(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) O(6) C(40) 163.6(9) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) N(6) C(29) 5(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) N(6) C(30) -117(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) N(6) C(31) 126(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) N(7) C(34) -108(1) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) N(7) C(35) 7.3(9) 1_555 1_555 1_555 1_555 yes N(5) Mn(3) N(7) C(36) 128.5(10) 1_555 1_555 1_555 1_555 yes N(5) C(27) C(21) C(20) -13(2) 1_555 1_555 1_555 1_555 yes N(5) C(27) C(21) C(22) 166(1) 1_555 1_555 1_555 1_555 yes N(5) C(28) C(29) N(6) -49(2) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) O(3) C(20) -94.5(7) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) O(4) C(32) -7(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) O(4) C(33) 160(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) O(6) C(40) 81.3(9) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) N(5) C(27) 139(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) N(5) C(28) -32(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) N(7) C(34) -27(1) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) N(7) C(35) 88.3(9) 1_555 1_555 1_555 1_555 yes N(6) Mn(3) N(7) C(36) -150.6(8) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) O(3) C(20) 74.0(8) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) O(4) C(32) -173(1) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) O(4) C(33) -5(1) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) O(6) C(40) -66.3(9) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) N(5) C(27) -78(1) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) N(5) C(28) 108(1) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) N(6) C(29) -84(1) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) N(6) C(30) 152(1) 1_555 1_555 1_555 1_555 yes N(7) Mn(3) N(6) C(31) 35(1) 1_555 1_555 1_555 1_555 yes N(7) C(36) C(37) N(8) 95(1) 1_555 1_555 1_555 1_555 yes N(8) Mn(2) O(1) C(1) 3.1(8) 1_555 1_555 1_555 1_555 yes N(8) Mn(2) O(3) C(20) -79.7(7) 1_555 1_555 1_555 1_555 yes N(8) Mn(2) O(5) C(39) 139(1) 1_555 1_555 1_555 1_555 yes N(8) Mn(2) O(6) C(40) 66.1(8) 1_555 1_555 1_555 1_555 yes N(8) Mn(2) N(4) C(18) -86.9(6) 1_555 1_555 1_555 1_555 yes N(8) Mn(2) N(4) C(19) 86.8(8) 1_555 1_555 1_555 1_555 yes N(8) C(38) C(2) C(1) 0(1) 1_555 1_555 1_555 1_555 yes N(8) C(38) C(2) C(3) -179(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 2(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 0(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 4(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(8) -173.1(9) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) 178(1) 1_555 1_555 1_555 1_555 yes C(2) C(38) N(8) C(37) -177.9(10) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -5(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -3(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(38) -177(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(8) 177.8(10) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(38) 174.2(9) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(7) 179(1) 1_555 1_555 1_555 1_555 yes C(6) C(8) N(1) C(9) 172.7(10) 1_555 1_555 1_555 1_555 yes C(8) N(1) C(9) C(10) -121(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) N(2) C(11) 142.9(10) 1_555 1_555 1_555 1_555 yes C(9) C(10) N(2) C(12) -98(1) 1_555 1_555 1_555 1_555 yes C(10) N(2) C(12) C(13) 70(1) 1_555 1_555 1_555 1_555 yes C(11) N(2) C(12) C(13) -168.1(9) 1_555 1_555 1_555 1_555 yes C(12) C(13) O(2) C(14) 176.1(9) 1_555 1_555 1_555 1_555 yes C(13) O(2) C(14) C(15) -160.8(9) 1_555 1_555 1_555 1_555 yes C(14) C(15) N(3) C(16) -72(1) 1_555 1_555 1_555 1_555 yes C(14) C(15) N(3) C(17) 169.4(9) 1_555 1_555 1_555 1_555 yes C(15) N(3) C(17) C(18) -169.1(8) 1_555 1_555 1_555 1_555 yes C(16) N(3) C(17) C(18) 73(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) N(4) C(19) 88.5(9) 1_555 1_555 1_555 1_555 yes C(18) N(4) C(19) C(25) -175.7(9) 1_555 1_555 1_555 1_555 yes C(19) C(25) C(20) C(21) 175.5(8) 1_555 1_555 1_555 1_555 yes C(19) C(25) C(24) C(23) -176.5(8) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) 1(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) -2(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -1(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(26) 179.2(9) 1_555 1_555 1_555 1_555 yes C(21) C(27) N(5) C(28) 170(1) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) 1(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0(1) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(21) C(27) -179(1) 1_555 1_555 1_555 1_555 yes C(25) C(20) C(21) C(27) -178(1) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(26) 179.7(8) 1_555 1_555 1_555 1_555 yes C(27) N(5) C(28) C(29) -118(1) 1_555 1_555 1_555 1_555 yes C(28) C(29) N(6) C(30) 144(1) 1_555 1_555 1_555 1_555 yes C(28) C(29) N(6) C(31) -97(1) 1_555 1_555 1_555 1_555 yes C(29) N(6) C(31) C(32) 99(2) 1_555 1_555 1_555 1_555 yes C(30) N(6) C(31) C(32) -138(2) 1_555 1_555 1_555 1_555 yes C(31) C(32) O(4) C(33) -167(1) 1_555 1_555 1_555 1_555 yes C(32) O(4) C(33) C(34) -175(2) 1_555 1_555 1_555 1_555 yes C(33) C(34) N(7) C(35) -96(2) 1_555 1_555 1_555 1_555 yes C(33) C(34) N(7) C(36) 146(2) 1_555 1_555 1_555 1_555 yes C(34) N(7) C(36) C(37) -163(1) 1_555 1_555 1_555 1_555 yes C(35) N(7) C(36) C(37) 77(1) 1_555 1_555 1_555 1_555 yes C(36) C(37) N(8) C(38) 84(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 O(2) O(15) 3.27(1) . 3_656 ? O(4) O(18) 3.54(1) . 2_456 ? O(7) C(32) 3.60(2) . 7_555 ? O(8) C(17) 3.19(2) . 7_554 ? O(8) C(19) 3.36(2) . 7_554 ? O(8) C(29) 3.40(2) . 6_545 ? O(8) C(5) 3.49(2) . 3_546 ? O(8) C(7) 3.54(2) . 3_546 ? O(9) C(5) 3.27(2) . 3_546 ? O(9) C(11) 3.32(2) . 7_555 ? O(9) C(31) 3.53(3) . 7_555 ? O(10) C(31) 3.17(2) . 7_555 ? O(10) C(29) 3.39(3) . 6_545 ? O(10) C(24) 3.45(2) . 7_554 ? O(10) C(27) 3.56(2) . 6_545 ? O(11) C(14) 3.35(2) . 6_545 ? O(11) C(3) 3.44(2) . 2_557 ? O(11) C(15) 3.60(2) . 6_545 ? O(12) C(9) 3.45(2) . 4_565 ? O(13) O(19) 3.14(3) . 8_556 ? O(13) C(38) 3.35(2) . 2_557 ? O(14) C(38) 3.31(2) . 8_556 ? O(14) C(36) 3.58(2) . 8_556 ? O(15) C(39) 3.34(1) . 3_646 ? O(15) C(15) 3.41(1) . 3_646 ? O(15) C(14) 3.43(2) . 3_646 ? O(16) C(12) 3.53(2) . 5_666 ? O(16) C(22) 3.58(2) . 8_556 ? O(17) C(27) 3.18(2) . 8_556 ? O(17) C(7) 3.56(2) . 1_655 ? O(17) C(13) 3.57(2) . 3_646 ? O(18) C(22) 3.07(1) . 8_556 ? O(18) C(32) 3.36(2) . 2_556 ? O(18) C(33) 3.41(2) . 2_556 ? O(18) C(21) 3.55(2) . 8_556 ? O(19) C(8) 3.26(3) . 3_546 ? O(19) N(1) 3.48(3) . 3_546 ? O(19) C(9) 3.54(3) . 3_546 ? O(19) C(16) 3.58(3) . 3_546 ? C(16) C(18) 3.57(1) . 5_567 ? C(22) C(30) 3.51(2) . 4_565 ? C(23) C(30) 3.39(2) . 4_565 ? #------------------------------------------------------------------------------