# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email hkara@balikesir.edu.tr _publ_contact_author_name 'Kara, Hulya' loop_ _publ_author_name 'Kara, Hulya' 'Azizoglu, Akin' 'Karaoglu, Ayse' 'Yahsi, Yasemin' 'Gungor, Elif' 'Sorace, Lorenzo' 'Caneschi, Andrea' data_1 _database_code_depnum_ccdc_archive 'CCDC 879072' #TrackingRef '- 1-2-3.cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H36 Cl4 Fe Mn2 N10 O4, C8 H20 N, 4(C H4 O)' _chemical_formula_sum 'C56 H72 Cl4 Fe Mn2 N11 O8' _chemical_formula_weight 1334.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P 32 2 1' _symmetry_space_group_name_Hall 'P 32 2"' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' _cell_length_a 16.2948(3) _cell_length_b 16.2948(3) _cell_length_c 19.3671(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4453.41(18) _cell_formula_units_Z 3 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9891 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 25.93 _exptl_crystal_description Block _exptl_crystal_colour black _exptl_crystal_size_min 0.09 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_max 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.493 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2079 _exptl_absorpt_coefficient_mu 0.903 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.73102176 _exptl_absorpt_correction_T_max 0.92083662 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 86150 _diffrn_reflns_av_R_equivalents 0.1203 _diffrn_reflns_av_sigmaI/netI 0.0592 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 30.81 _reflns_number_total 9173 _reflns_number_gt 7640 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SAINT' _computing_cell_refinement 'BRUKER SAINT' _computing_data_reduction 'BRUKER SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'BRUKER SHELXTL' _computing_publication_material 'BRUKER SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.004(10) _refine_ls_number_reflns 9173 _refine_ls_number_parameters 400 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0710 _refine_ls_wR_factor_gt 0.0662 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.53315(2) 1.0000 0.1667 0.01351(7) Uani 1 2 d S . . Mn1 Mn 0.215960(19) 0.71661(2) 0.051076(13) 0.01810(6) Uani 1 1 d . . . O1 O 0.17838(9) 0.62747(9) 0.12424(6) 0.0213(3) Uani 1 1 d . . . O2 O 0.11912(9) 0.74107(9) 0.07723(6) 0.0225(3) Uani 1 1 d . . . O3 O 0.13242(13) 0.67291(15) 0.25294(8) 0.0495(5) Uani 1 1 d . . . H30 H 0.1570 0.6738 0.2146 0.074 Uiso 1 1 calc R . . N1 N 0.31125(11) 0.67883(11) 0.02167(7) 0.0205(3) Uani 1 1 d . . . N2 N 0.25070(11) 0.80924(11) -0.02862(7) 0.0189(3) Uani 1 1 d . . . N3 N 0.10544(11) 0.59837(11) -0.02565(8) 0.0214(3) Uani 1 1 d . . . N4 N 0.33598(11) 0.84091(11) 0.11339(8) 0.0203(3) Uani 1 1 d . . . N5 N 0.59574(12) 0.85805(13) 0.12105(9) 0.0289(4) Uani 1 1 d . . . N8 N 0.18822(14) 1.0000 0.1667 0.0228(5) Uani 1 2 d S . . C1 C 0.16599(13) 0.54083(14) 0.11723(9) 0.0211(4) Uani 1 1 d . . . C2 C 0.10016(14) 0.46744(14) 0.15994(9) 0.0256(4) Uani 1 1 d . . . H2 H 0.0648 0.4804 0.1928 0.031 Uiso 1 1 calc R . . C3 C 0.08642(15) 0.37715(15) 0.15461(10) 0.0298(5) Uani 1 1 d . . . H3 H 0.0415 0.3281 0.1835 0.036 Uiso 1 1 calc R . . C4 C 0.13827(15) 0.35788(14) 0.10701(10) 0.0269(4) Uani 1 1 d . . . C5 C 0.20467(15) 0.42783(14) 0.06568(10) 0.0262(4) Uani 1 1 d . . . H5 H 0.2411 0.4141 0.0344 0.031 Uiso 1 1 calc R . . C6 C 0.21866(14) 0.52032(14) 0.06989(9) 0.0225(4) Uani 1 1 d . . . C7 C 0.29479(14) 0.59349(14) 0.02972(10) 0.0251(4) Uani 1 1 d . . . H7 H 0.3365 0.5772 0.0072 0.030 Uiso 1 1 calc R . . C8 C 0.40063(13) 0.74694(13) -0.01251(9) 0.0222(4) Uani 1 1 d . . . H8A H 0.4352 0.7138 -0.0259 0.027 Uiso 1 1 calc R . . H8B H 0.4406 0.7973 0.0208 0.027 Uiso 1 1 calc R . . C9 C 0.38596(13) 0.79285(13) -0.07686(9) 0.0222(4) Uani 1 1 d . . . C10 C 0.34765(13) 0.85897(14) -0.05778(10) 0.0216(4) Uani 1 1 d . . . H10A H 0.3909 0.9061 -0.0237 0.026 Uiso 1 1 calc R . . H10B H 0.3478 0.8939 -0.0996 0.026 Uiso 1 1 calc R . . C11 C 0.19040(12) 0.82884(13) -0.05567(9) 0.0198(3) Uani 1 1 d . . . H11 H 0.2101 0.8676 -0.0958 0.024 Uiso 1 1 calc R . . C12 C 0.09568(13) 0.79753(13) -0.03092(9) 0.0212(4) Uani 1 1 d . . . C13 C 0.03730(14) 0.81967(14) -0.07094(10) 0.0249(4) Uani 1 1 d . . . H13 H 0.0593 0.8508 -0.1141 0.030 Uiso 1 1 calc R . . C14 C -0.05093(14) 0.79653(14) -0.04791(11) 0.0261(4) Uani 1 1 d . . . C15 C -0.08497(15) 0.75010(14) 0.01485(11) 0.0287(4) Uani 1 1 d . . . H15 H -0.1472 0.7327 0.0296 0.034 Uiso 1 1 calc R . . C16 C -0.02818(14) 0.72934(13) 0.05556(10) 0.0247(4) Uani 1 1 d . . . H16 H -0.0515 0.6979 0.0984 0.030 Uiso 1 1 calc R . . C17 C 0.06402(12) 0.75438(12) 0.03410(9) 0.0200(4) Uani 1 1 d . . . C18 C 0.32146(14) 0.71670(15) -0.12789(10) 0.0284(4) Uani 1 1 d . . . H18A H 0.3491 0.6772 -0.1400 0.043 Uiso 1 1 calc R . . H18B H 0.3147 0.7467 -0.1697 0.043 Uiso 1 1 calc R . . H18C H 0.2590 0.6771 -0.1069 0.043 Uiso 1 1 calc R . . C19 C 0.48428(13) 0.85698(15) -0.10844(11) 0.0293(4) Uani 1 1 d . . . H19A H 0.5137 0.8189 -0.1199 0.044 Uiso 1 1 calc R . . H19B H 0.5241 0.9062 -0.0751 0.044 Uiso 1 1 calc R . . H19C H 0.4778 0.8867 -0.1505 0.044 Uiso 1 1 calc R . . C20 C 0.40639(13) 0.90251(12) 0.13404(8) 0.0159(3) Uani 1 1 d . . . C21 C 0.57365(13) 0.91231(13) 0.13713(9) 0.0200(4) Uani 1 1 d . . . C22 C 0.56928(13) 1.06330(12) 0.07654(8) 0.0170(3) Uani 1 1 d . . . C23 C 0.20166(19) 0.92238(18) 0.19840(12) 0.0415(6) Uani 1 1 d . . . H23A H 0.1388 0.8698 0.2125 0.050 Uiso 1 1 calc R . . H23B H 0.2266 0.8976 0.1624 0.050 Uiso 1 1 calc R . . C24 C 0.2669(2) 0.9511(3) 0.25994(15) 0.0633(10) Uani 1 1 d . . . H24A H 0.3269 1.0082 0.2487 0.095 Uiso 1 1 calc R . . H24B H 0.2788 0.8996 0.2720 0.095 Uiso 1 1 calc R . . H24C H 0.2372 0.9643 0.2992 0.095 Uiso 1 1 calc R . . C25 C 0.15971(17) 1.04727(15) 0.22069(11) 0.0329(5) Uani 1 1 d . . . H25A H 0.1539 1.0988 0.1983 0.040 Uiso 1 1 calc R . . H25B H 0.2113 1.0769 0.2552 0.040 Uiso 1 1 calc R . . C26 C 0.0687(2) 0.9837(2) 0.25815(13) 0.0470(6) Uani 1 1 d . . . H26A H 0.0162 0.9561 0.2250 0.070 Uiso 1 1 calc R . . H26B H 0.0569 1.0208 0.2925 0.070 Uiso 1 1 calc R . . H26C H 0.0736 0.9329 0.2813 0.070 Uiso 1 1 calc R . . C27 C 0.03970(18) 0.6548(2) 0.24275(12) 0.0492(7) Uani 1 1 d . . . H27A H 0.0297 0.7000 0.2697 0.074 Uiso 1 1 calc R . . H27B H -0.0053 0.5902 0.2578 0.074 Uiso 1 1 calc R . . H27C H 0.0298 0.6616 0.1936 0.074 Uiso 1 1 calc R . . O4A O 0.5614(6) 0.6763(5) 0.0929(4) 0.059(2) Uani 0.539(9) 1 d P A 1 H4A H 0.5701 0.7309 0.1003 0.088 Uiso 0.539(9) 1 calc PR A 1 C28A C 0.5839(4) 0.6695(4) 0.0251(3) 0.0539(18) Uani 0.539(9) 1 d P A 1 H28A H 0.5751 0.7142 -0.0035 0.081 Uiso 0.539(9) 1 calc PR A 1 H28B H 0.5424 0.6048 0.0083 0.081 Uiso 0.539(9) 1 calc PR A 1 H28C H 0.6500 0.6846 0.0223 0.081 Uiso 0.539(9) 1 calc PR A 1 O4B O 0.6041(5) 0.6938(7) 0.0903(6) 0.054(2) Uani 0.461(9) 1 d P A 2 H4B H 0.6081 0.7461 0.0992 0.081 Uiso 0.461(9) 1 calc PR A 2 C28B C 0.5206(5) 0.6370(6) 0.0522(4) 0.050(2) Uani 0.461(9) 1 d P A 2 H28D H 0.5036 0.5704 0.0559 0.076 Uiso 0.461(9) 1 calc PR A 2 H28E H 0.5313 0.6563 0.0036 0.076 Uiso 0.461(9) 1 calc PR A 2 H28F H 0.4690 0.6449 0.0706 0.076 Uiso 0.461(9) 1 calc PR A 2 Cl1 Cl 0.11767(4) 0.24198(4) 0.09922(3) 0.03669(13) Uani 1 1 d . . . Cl2 Cl -0.12270(4) 0.82468(4) -0.09803(3) 0.03671(13) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01377(12) 0.01337(16) 0.01325(14) -0.00059(12) -0.00030(6) 0.00669(8) Mn1 0.01582(13) 0.01843(14) 0.01530(11) -0.00130(10) 0.00197(10) 0.00500(11) O1 0.0210(6) 0.0198(6) 0.0171(5) -0.0003(5) 0.0028(5) 0.0056(6) O2 0.0216(7) 0.0252(7) 0.0184(6) -0.0031(5) 0.0034(5) 0.0101(6) O3 0.0438(10) 0.0785(14) 0.0238(7) -0.0192(9) -0.0040(7) 0.0288(10) N1 0.0169(7) 0.0200(8) 0.0180(7) -0.0021(6) 0.0022(6) 0.0043(6) N2 0.0158(7) 0.0187(7) 0.0174(6) -0.0035(6) 0.0016(6) 0.0050(6) N3 0.0182(7) 0.0210(8) 0.0198(7) -0.0015(6) 0.0011(6) 0.0060(6) N4 0.0203(8) 0.0204(8) 0.0189(7) -0.0033(6) -0.0018(6) 0.0091(7) N5 0.0273(9) 0.0307(10) 0.0333(9) 0.0000(7) 0.0056(7) 0.0179(8) N8 0.0224(9) 0.0178(11) 0.0267(11) 0.0017(9) 0.0008(4) 0.0089(6) C1 0.0192(9) 0.0216(9) 0.0174(8) -0.0017(7) -0.0048(7) 0.0064(7) C2 0.0208(9) 0.0287(10) 0.0218(8) 0.0029(7) 0.0000(7) 0.0083(9) C3 0.0243(10) 0.0266(11) 0.0268(9) 0.0072(8) -0.0025(8) 0.0039(9) C4 0.0281(11) 0.0170(9) 0.0271(9) -0.0021(7) -0.0077(8) 0.0049(8) C5 0.0277(11) 0.0224(9) 0.0226(9) -0.0024(7) -0.0022(8) 0.0082(8) C6 0.0226(9) 0.0209(9) 0.0172(8) -0.0018(7) -0.0010(7) 0.0058(8) C7 0.0247(10) 0.0233(10) 0.0226(9) -0.0035(7) 0.0053(7) 0.0085(8) C8 0.0160(8) 0.0198(9) 0.0270(8) 0.0007(7) 0.0042(7) 0.0061(7) C9 0.0159(8) 0.0233(9) 0.0222(8) -0.0005(7) 0.0050(7) 0.0059(8) C10 0.0168(9) 0.0205(9) 0.0223(8) 0.0009(7) 0.0032(7) 0.0055(8) C11 0.0196(9) 0.0186(9) 0.0169(7) -0.0037(7) 0.0014(6) 0.0062(8) C12 0.0189(9) 0.0181(9) 0.0241(8) -0.0068(7) 0.0006(7) 0.0074(7) C13 0.0275(10) 0.0245(10) 0.0259(9) -0.0063(8) -0.0008(8) 0.0154(8) C14 0.0241(10) 0.0225(10) 0.0369(10) -0.0102(8) -0.0033(8) 0.0156(8) C15 0.0212(10) 0.0202(9) 0.0442(11) -0.0067(8) 0.0078(9) 0.0101(8) C16 0.0207(9) 0.0171(9) 0.0326(10) -0.0029(7) 0.0091(8) 0.0067(8) C17 0.0179(8) 0.0147(8) 0.0235(8) -0.0070(7) 0.0012(7) 0.0051(7) C18 0.0214(9) 0.0309(11) 0.0253(9) -0.0055(8) 0.0063(8) 0.0073(8) C19 0.0189(9) 0.0294(11) 0.0335(10) 0.0028(9) 0.0085(8) 0.0076(8) C20 0.0190(9) 0.0184(9) 0.0133(7) -0.0001(6) 0.0016(6) 0.0116(7) C21 0.0190(9) 0.0212(9) 0.0198(8) 0.0000(7) 0.0021(7) 0.0100(7) C22 0.0151(8) 0.0165(8) 0.0181(7) -0.0028(6) -0.0013(7) 0.0069(7) C23 0.0547(15) 0.0461(14) 0.0421(12) 0.0233(11) 0.0240(11) 0.0390(13) C24 0.0378(14) 0.101(3) 0.0593(16) 0.0550(17) 0.0199(13) 0.0403(16) C25 0.0478(14) 0.0202(10) 0.0310(10) -0.0095(8) -0.0046(10) 0.0171(10) C26 0.0569(17) 0.0473(15) 0.0439(14) 0.0029(12) 0.0165(13) 0.0314(14) C27 0.0364(13) 0.0709(18) 0.0287(11) -0.0043(12) 0.0027(10) 0.0182(13) O4A 0.094(6) 0.045(3) 0.049(3) 0.008(2) 0.015(4) 0.044(5) C28A 0.044(4) 0.067(4) 0.049(3) -0.008(3) 0.002(3) 0.027(3) O4B 0.051(4) 0.050(4) 0.078(5) -0.016(3) -0.022(4) 0.039(4) C28B 0.048(4) 0.075(5) 0.046(4) -0.006(3) -0.005(3) 0.044(4) Cl1 0.0454(3) 0.0200(2) 0.0359(3) 0.0021(2) -0.0059(2) 0.0098(2) Cl2 0.0315(3) 0.0407(3) 0.0501(3) -0.0073(3) -0.0030(2) 0.0272(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C21 1.9358(19) 5_675 ? Fe1 C21 1.9358(18) . ? Fe1 C22 1.9622(17) 5_675 ? Fe1 C22 1.9622(17) . ? Fe1 C20 1.9770(18) 5_675 ? Fe1 C20 1.9770(18) . ? Mn1 O2 1.8800(13) . ? Mn1 O1 1.8982(12) . ? Mn1 N1 2.0174(16) . ? Mn1 N2 2.0314(16) . ? Mn1 N4 2.3286(16) . ? Mn1 N3 2.3861(16) . ? O1 C1 1.330(2) . ? O2 C17 1.321(2) . ? O3 C27 1.401(3) . ? O3 H30 0.8400 . ? N1 C7 1.287(2) . ? N1 C8 1.475(2) . ? N2 C11 1.287(2) . ? N2 C10 1.480(2) . ? N3 C22 1.159(2) 4_455 ? N4 C20 1.154(2) . ? N5 C21 1.152(2) . ? N8 C25 1.504(2) . ? N8 C25 1.504(2) 5_675 ? N8 C23 1.517(2) . ? N8 C23 1.517(2) 5_675 ? C1 C6 1.405(3) . ? C1 C2 1.408(3) . ? C2 C3 1.377(3) . ? C2 H2 0.9500 . ? C3 C4 1.389(3) . ? C3 H3 0.9500 . ? C4 C5 1.370(3) . ? C4 Cl1 1.752(2) . ? C5 C6 1.410(3) . ? C5 H5 0.9500 . ? C6 C7 1.445(3) . ? C7 H7 0.9500 . ? C8 C9 1.533(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C18 1.522(3) . ? C9 C19 1.536(3) . ? C9 C10 1.536(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.444(2) . ? C11 H11 0.9500 . ? C12 C13 1.407(3) . ? C12 C17 1.408(3) . ? C13 C14 1.366(3) . ? C13 H13 0.9500 . ? C14 C15 1.392(3) . ? C14 Cl2 1.748(2) . ? C15 C16 1.380(3) . ? C15 H15 0.9500 . ? C16 C17 1.408(3) . ? C16 H16 0.9500 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C22 N3 1.159(2) 4_565 ? C23 C24 1.507(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.504(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? O4A C28A 1.384(10) . ? O4A H4A 0.8400 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? O4B C28B 1.411(11) . ? O4B H4B 0.8400 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? 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_3 _geom_angle_publ_flag C21 Fe1 C21 89.54(11) 5_675 . ? C21 Fe1 C22 90.10(7) 5_675 5_675 ? C21 Fe1 C22 86.88(7) . 5_675 ? C21 Fe1 C22 86.88(7) 5_675 . ? C21 Fe1 C22 90.10(7) . . ? C22 Fe1 C22 175.74(11) 5_675 . ? C21 Fe1 C20 85.25(7) 5_675 5_675 ? C21 Fe1 C20 174.79(8) . 5_675 ? C22 Fe1 C20 93.23(7) 5_675 5_675 ? C22 Fe1 C20 89.51(7) . 5_675 ? C21 Fe1 C20 174.79(8) 5_675 . ? C21 Fe1 C20 85.25(7) . . ? C22 Fe1 C20 89.51(7) 5_675 . ? C22 Fe1 C20 93.23(7) . . ? C20 Fe1 C20 99.96(10) 5_675 . ? O2 Mn1 O1 88.70(6) . . ? O2 Mn1 N1 175.13(6) . . ? O1 Mn1 N1 88.87(6) . . ? O2 Mn1 N2 89.93(6) . . ? O1 Mn1 N2 177.69(6) . . ? N1 Mn1 N2 92.36(6) . . ? O2 Mn1 N4 96.02(5) . . ? O1 Mn1 N4 95.05(5) . . ? N1 Mn1 N4 88.39(6) . . ? N2 Mn1 N4 86.94(6) . . ? O2 Mn1 N3 87.96(6) . . ? O1 Mn1 N3 91.29(5) . . ? N1 Mn1 N3 87.89(6) . . ? N2 Mn1 N3 86.80(6) . . ? N4 Mn1 N3 172.58(5) . . ? C1 O1 Mn1 123.78(11) . . ? C17 O2 Mn1 125.15(11) . . ? C27 O3 H30 109.5 . . ? C7 N1 C8 117.47(16) . . ? C7 N1 Mn1 121.27(13) . . ? C8 N1 Mn1 121.21(12) . . ? C11 N2 C10 116.56(15) . . ? C11 N2 Mn1 122.02(12) . . ? C10 N2 Mn1 121.42(12) . . ? C22 N3 Mn1 156.04(14) 4_455 . ? C20 N4 Mn1 166.75(14) . . ? C25 N8 C25 111.2(2) . 5_675 ? C25 N8 C23 110.81(12) . . ? C25 N8 C23 106.18(14) 5_675 . ? C25 N8 C23 106.18(14) . 5_675 ? C25 N8 C23 110.81(12) 5_675 5_675 ? C23 N8 C23 111.7(2) . 5_675 ? O1 C1 C6 122.18(17) . . ? O1 C1 C2 119.25(17) . . ? C6 C1 C2 118.54(18) . . ? C3 C2 C1 120.75(19) . . ? C3 C2 H2 119.6 . . ? C1 C2 H2 119.6 . . ? C2 C3 C4 119.95(19) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 121.09(19) . . ? C5 C4 Cl1 119.51(17) . . ? C3 C4 Cl1 119.40(16) . . ? C4 C5 C6 119.6(2) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C1 C6 C5 120.03(18) . . ? C1 C6 C7 121.98(18) . . ? C5 C6 C7 117.67(18) . . ? N1 C7 C6 125.87(18) . . ? N1 C7 H7 117.1 . . ? C6 C7 H7 117.1 . . ? N1 C8 C9 113.33(15) . . ? N1 C8 H8A 108.9 . . ? C9 C8 H8A 108.9 . . ? N1 C8 H8B 108.9 . . ? C9 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? C18 C9 C8 110.04(16) . . ? C18 C9 C19 110.88(15) . . ? C8 C9 C19 106.95(16) . . ? C18 C9 C10 111.77(16) . . ? C8 C9 C10 111.35(14) . . ? C19 C9 C10 105.67(16) . . ? N2 C10 C9 113.87(15) . . ? N2 C10 H10A 108.8 . . ? C9 C10 H10A 108.8 . . ? N2 C10 H10B 108.8 . . ? C9 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? N2 C11 C12 126.24(16) . . ? N2 C11 H11 116.9 . . ? C12 C11 H11 116.9 . . ? C13 C12 C17 119.66(17) . . ? C13 C12 C11 117.83(17) . . ? C17 C12 C11 122.22(17) . . ? C14 C13 C12 120.17(19) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 120.90(19) . . ? C13 C14 Cl2 119.74(16) . . ? C15 C14 Cl2 119.36(15) . . ? C16 C15 C14 119.88(18) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 120.62(18) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? O2 C17 C12 122.55(16) . . ? O2 C17 C16 118.68(16) . . ? C12 C17 C16 118.67(17) . . ? C9 C18 H18A 109.5 . . ? C9 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C9 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C9 C19 H19A 109.5 . . ? C9 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C9 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N4 C20 Fe1 173.98(16) . . ? N5 C21 Fe1 177.80(17) . . ? N3 C22 Fe1 174.10(16) 4_565 . ? C24 C23 N8 115.8(2) . . ? C24 C23 H23A 108.3 . . ? N8 C23 H23A 108.3 . . ? C24 C23 H23B 108.3 . . ? N8 C23 H23B 108.3 . . ? H23A C23 H23B 107.4 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N8 C25 C26 115.71(17) . . ? N8 C25 H25A 108.4 . . ? C26 C25 H25A 108.4 . . ? N8 C25 H25B 108.4 . . ? C26 C25 H25B 108.4 . . ? H25A C25 H25B 107.4 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O3 C27 H27A 109.5 . . ? O3 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O3 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C28B O4B H4B 109.5 . . ? O4B C28B H28D 109.5 . . ? O4B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? O4B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 30.81 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.332 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.073 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 879073' #TrackingRef '- 1-2-3.cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C168 H216 Br12 Fe3 Mn6 N33 O24' _chemical_formula_weight 4537.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P 32' _symmetry_space_group_name_Hall 'P 32' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 28.5554(2) _cell_length_b 28.5554(2) _cell_length_c 19.2155(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 13569.34(19) _cell_formula_units_Z 3 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9846 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 27.37 _exptl_crystal_description Block _exptl_crystal_colour red _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.666 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6885 _exptl_absorpt_coefficient_mu 3.362 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.640 _exptl_absorpt_correction_T_max 0.764 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 159970 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 27.48 _reflns_number_total 41436 _reflns_number_gt 30794 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex II' _computing_cell_refinement 'Bruker Apex II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker ShelXTL' _computing_publication_material 'Bruker ShelXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.015(3) _refine_ls_number_reflns 41436 _refine_ls_number_parameters 2287 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0688 _refine_ls_R_factor_gt 0.0379 _refine_ls_wR_factor_ref 0.0791 _refine_ls_wR_factor_gt 0.0701 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 1.02029(2) 0.76417(2) 1.08077(3) 0.010 Uani 1 1 d . . . Mn2 Mn 0.73421(2) 0.75516(2) 0.85156(3) 0.010 Uani 1 1 d . . . Mn3 Mn 0.68669(2) 0.59049(2) 1.18345(3) 0.013 Uani 1 1 d . . . Mn4 Mn 0.57201(2) 0.64575(2) 0.51349(3) 0.013 Uani 1 1 d . . . Mn5 Mn 0.40196(2) 0.31215(2) 1.41267(3) 0.013 Uani 1 1 d . . . Mn6 Mn 0.57531(2) 0.92896(2) 0.74265(3) 0.014 Uani 1 1 d . . . Fe1 Fe 0.82273(2) 0.64379(2) 0.96550(3) 0.011 Uani 1 1 d . . . Fe2 Fe 0.48742(2) 0.51027(2) 1.29513(2) 0.009 Uani 1 1 d . . . Fe3 Fe 0.68950(2) 0.84281(2) 0.63169(3) 0.010 Uani 1 1 d . . . Br1 Br 1.099854(17) 1.026792(15) 1.238704(18) 0.018 Uani 1 1 d . . . Br2 Br 1.214662(16) 0.672391(18) 1.030752(19) 0.020 Uani 1 1 d . . . Br3 Br 0.923071(16) 1.023201(15) 0.710301(18) 0.019 Uani 1 1 d . . . Br4 Br 0.447756(16) 0.661951(18) 0.891176(19) 0.020 Uani 1 1 d . . . Br5 Br 0.767437(17) 0.407662(17) 1.02765(2) 0.024 Uani 1 1 d . . . Br6 Br 0.883076(16) 0.875473(16) 1.23211(2) 0.019 Uani 1 1 d . . . Br7 Br 0.307677(16) 0.567415(17) 0.36088(2) 0.024 Uani 1 1 d . . . Br8 Br 0.66840(2) 0.454257(16) 0.55982(2) 0.027 Uani 1 1 d . . . Br9 Br 0.590841(17) 0.233936(17) 1.55612(2) 0.025 Uani 1 1 d . . . Br10 Br 0.114467(15) 0.120769(16) 1.371659(19) 0.017 Uani 1 1 d . . . Br11 Br 0.308928(16) 0.743139(17) 0.88950(2) 0.024 Uani 1 1 d . . . Br12 Br 0.66378(2) 1.21366(2) 0.69930(2) 0.030 Uani 1 1 d . . . N1 N 0.97852(12) 0.77141(12) 1.16167(15) 0.012 Uani 1 1 d . . . N2 N 1.00295(12) 0.68976(12) 1.11185(14) 0.012 Uani 1 1 d . . . N3 N 0.78410(11) 0.76467(12) 0.77133(14) 0.011 Uani 1 1 d . . . N4 N 0.67853(12) 0.67983(12) 0.82094(14) 0.012 Uani 1 1 d . . . N5 N 0.64530(12) 0.54149(12) 1.10259(15) 0.014 Uani 1 1 d . . . N6 N 0.66928(12) 0.64747(12) 1.15276(15) 0.014 Uani 1 1 d . . . N7 N 0.56423(12) 0.68765(12) 0.43286(14) 0.014 Uani 1 1 d . . . N8 N 0.64654(12) 0.66381(12) 0.48222(14) 0.016 Uani 1 1 d . . . N9 N 0.45209(12) 0.35305(12) 1.49274(15) 0.014 Uani 1 1 d . . . N10 N 0.34631(13) 0.33138(12) 1.44390(15) 0.015 Uani 1 1 d . . . N11 N 0.56645(13) 0.87966(12) 0.82319(14) 0.014 Uani 1 1 d . . . N12 N 0.65021(12) 0.98521(13) 0.77308(14) 0.014 Uani 1 1 d . . . N16 N 0.93949(12) 0.72441(12) 1.01933(15) 0.015 Uani 1 1 d . . . N17 N 0.77838(12) 0.71787(12) 0.91296(15) 0.014 Uani 1 1 d . . . N18 N 0.70927(14) 0.55477(13) 0.91854(17) 0.022 Uani 1 1 d . . . N19 N 0.85193(13) 0.55808(13) 1.01185(16) 0.022 Uani 1 1 d . . . N20 N 0.76350(12) 0.63219(13) 1.10635(15) 0.016 Uani 1 1 d . . . N21 N 0.36126(12) 0.23545(12) 1.49117(15) 0.016 Uani 1 1 d . . . N22 N 0.60545(12) 0.54874(12) 1.24450(15) 0.015 Uani 1 1 d . . . N23 N 0.53647(12) 0.56922(12) 1.43571(14) 0.014 Uani 1 1 d . . . N24 N 0.37286(14) 0.48461(13) 1.33982(16) 0.021 Uani 1 1 d . . . N25 N 0.53973(13) 0.97048(13) 0.82022(15) 0.016 Uani 1 1 d . . . N26 N 0.44522(12) 0.39288(13) 1.35066(15) 0.017 Uani 1 1 d . . . N27 N 0.51546(13) 0.62426(13) 1.24669(15) 0.020 Uani 1 1 d . . . N28 N 0.77746(13) 0.95625(14) 0.68041(17) 0.022 Uani 1 1 d . . . N29 N 0.61313(12) 0.88521(12) 0.68183(15) 0.015 Uani 1 1 d . . . N30 N 0.61123(12) 0.72628(13) 0.57550(14) 0.015 Uani 1 1 d . . . N31 N 0.77675(13) 0.81503(13) 0.58777(16) 0.021 Uani 1 1 d . . . N32 N 0.69342(12) 0.79114(12) 0.77328(15) 0.014 Uani 1 1 d . . . N33 N 1.09712(12) 0.79901(12) 1.15794(15) 0.013 Uani 1 1 d . . . O1 O 1.04408(10) 0.83616(9) 1.05466(12) 0.011 Uani 1 1 d . . . O2 O 1.06243(10) 0.76014(9) 1.00698(12) 0.012 Uani 1 1 d . . . O3 O 0.78100(9) 0.82583(10) 0.88133(12) 0.012 Uani 1 1 d . . . O4 O 0.68699(10) 0.74974(10) 0.92437(12) 0.014 Uani 1 1 d . . . O5 O 0.71081(10) 0.54286(10) 1.21032(12) 0.018 Uani 1 1 d . . . O6 O 0.72791(10) 0.63627(10) 1.25780(12) 0.015 Uani 1 1 d . . . O7 O 0.50053(10) 0.62239(10) 0.54056(12) 0.016 Uani 1 1 d . . . O8 O 0.57617(10) 0.60282(10) 0.58606(11) 0.016 Uani 1 1 d . . . O9 O 0.44926(10) 0.28850(10) 1.38376(12) 0.017 Uani 1 1 d . . . O10 O 0.35436(10) 0.26925(10) 1.34080(12) 0.015 Uani 1 1 d . . . O11 O 0.50385(10) 0.88204(11) 0.71418(12) 0.018 Uani 1 1 d . . . O12 O 0.58056(10) 0.97522(11) 0.66854(11) 0.017 Uani 1 1 d . . . C1 C 0.89613(15) 0.69719(15) 0.99843(17) 0.013 Uani 1 1 d . . . C2 C 0.79775(14) 0.69350(14) 0.93306(17) 0.012 Uani 1 1 d . . . C3 C 0.75201(15) 0.58743(15) 0.93527(18) 0.014 Uani 1 1 d . . . C4 C 0.84067(14) 0.58978(15) 0.99578(18) 0.014 Uani 1 1 d . . . C5 C 0.78840(15) 0.63885(15) 1.05628(18) 0.015 Uani 1 1 d . . . C6 C 0.85461(15) 0.64274(14) 0.87477(18) 0.015 Uani 1 1 d . . . C7 C 0.56161(15) 0.53199(14) 1.26396(17) 0.011 Uani 1 1 d . . . C8 C 0.51762(14) 0.54446(14) 1.38576(17) 0.012 Uani 1 1 d . . . C9 C 0.41579(15) 0.49490(15) 1.32449(17) 0.014 Uani 1 1 d . . . C10 C 0.45449(14) 0.47934(15) 1.20445(17) 0.012 Uani 1 1 d . . . C11 C 0.46373(14) 0.43650(15) 1.32901(17) 0.011 Uani 1 1 d . . . C12 C 0.50417(14) 0.58191(15) 1.26382(18) 0.013 Uani 1 1 d . . . C13 C 0.74493(15) 0.91306(15) 0.66359(18) 0.014 Uani 1 1 d . . . C14 C 0.63858(14) 0.86687(14) 0.66251(17) 0.011 Uani 1 1 d . . . C15 C 0.63773(14) 0.76987(15) 0.59700(17) 0.012 Uani 1 1 d . . . C16 C 0.74436(15) 0.82576(14) 0.60291(18) 0.012 Uani 1 1 d . . . C17 C 0.68986(14) 0.81083(14) 0.72298(18) 0.012 Uani 1 1 d . . . C18 C 0.69559(14) 0.87819(15) 0.54109(17) 0.011 Uani 1 1 d . . . C19 C 1.05920(14) 0.87654(14) 1.09941(18) 0.012 Uani 1 1 d . . . C20 C 1.09973(14) 0.92853(14) 1.07951(18) 0.012 Uani 1 1 d . . . H1 H 1.1184 0.9333 1.0368 0.015 Uiso 1 1 calc R . . C21 C 1.11280(14) 0.97271(15) 1.12103(18) 0.015 Uani 1 1 d . . . H2 H 1.1404 1.0077 1.1073 0.018 Uiso 1 1 calc R . . C22 C 1.08494(15) 0.96546(14) 1.18379(18) 0.013 Uani 1 1 d . . . C23 C 1.04699(15) 0.91554(14) 1.20612(18) 0.014 Uani 1 1 d . . . H3 H 1.0292 0.9114 1.2494 0.017 Uiso 1 1 calc R . . C24 C 1.03408(15) 0.86973(14) 1.16478(18) 0.013 Uani 1 1 d . . . C25 C 0.99211(15) 0.81784(15) 1.18885(18) 0.013 Uani 1 1 d . . . H4 H 0.9724 0.8177 1.2288 0.016 Uiso 1 1 calc R . . C26 C 0.93051(15) 0.72381(14) 1.19109(19) 0.015 Uani 1 1 d . . . H5C H 0.9008 0.7103 1.1566 0.018 Uiso 1 1 calc R . . H6D H 0.9186 0.7352 1.2329 0.018 Uiso 1 1 calc R . . C27 C 0.94019(15) 0.67723(14) 1.21121(18) 0.014 Uani 1 1 d . . . C28 C 0.95120(14) 0.65282(15) 1.14614(18) 0.014 Uani 1 1 d . . . H7A H 0.9512 0.6194 1.1596 0.017 Uiso 1 1 calc R . . H8B H 0.9214 0.6427 1.1124 0.017 Uiso 1 1 calc R . . C29 C 1.03770(14) 0.67388(15) 1.10465(18) 0.014 Uani 1 1 d . . . H9 H 1.0309 0.6422 1.1293 0.016 Uiso 1 1 calc R . . C30 C 1.08607(14) 0.69974(14) 1.06262(18) 0.013 Uani 1 1 d . . . C31 C 1.12145(15) 0.67893(14) 1.06630(18) 0.014 Uani 1 1 d . . . H10 H 1.1148 0.6509 1.0984 0.017 Uiso 1 1 calc R . . C32 C 1.16571(15) 0.69940(15) 1.02320(19) 0.015 Uani 1 1 d . . . C33 C 1.17524(15) 0.73863(15) 0.97418(18) 0.016 Uani 1 1 d . . . H11 H 1.2056 0.7516 0.9440 0.019 Uiso 1 1 calc R . . C34 C 1.14037(15) 0.75874(15) 0.96948(18) 0.015 Uani 1 1 d . . . H12 H 1.1468 0.7855 0.9355 0.018 Uiso 1 1 calc R . . C35 C 1.09536(15) 0.74041(14) 1.01401(17) 0.011 Uani 1 1 d . . . C36 C 0.88699(15) 0.63318(15) 1.2428(2) 0.020 Uani 1 1 d . . . H13A H 0.8895 0.6007 1.2515 0.030 Uiso 1 1 calc R . . H14B H 0.8573 0.6245 1.2103 0.030 Uiso 1 1 calc R . . H15C H 0.8802 0.6462 1.2867 0.030 Uiso 1 1 calc R . . C37 C 0.98676(15) 0.69625(15) 1.26296(18) 0.017 Uani 1 1 d . . . H16A H 1.0191 0.7273 1.2436 0.025 Uiso 1 1 calc R . . H17B H 0.9942 0.6668 1.2719 0.025 Uiso 1 1 calc R . . H18C H 0.9769 0.7068 1.3066 0.025 Uiso 1 1 calc R . . C38 C 0.80839(14) 0.86773(14) 0.83869(18) 0.011 Uani 1 1 d . . . C39 C 0.82247(14) 0.91985(15) 0.86422(18) 0.014 Uani 1 1 d . . . H19 H 0.8091 0.9233 0.9080 0.017 Uiso 1 1 calc R . . C40 C 0.85554(14) 0.96543(15) 0.82570(18) 0.014 Uani 1 1 d . . . H20 H 0.8646 1.0002 0.8426 0.017 Uiso 1 1 calc R . . C41 C 0.87552(15) 0.96014(15) 0.76203(18) 0.015 Uani 1 1 d . . . C42 C 0.86178(14) 0.91042(15) 0.73632(19) 0.016 Uani 1 1 d . . . H21 H 0.8755 0.9076 0.6925 0.019 Uiso 1 1 calc R . . C43 C 0.82748(14) 0.86321(14) 0.77390(18) 0.013 Uani 1 1 d . . . C44 C 0.81726(14) 0.81161(15) 0.74601(18) 0.014 Uani 1 1 d . . . H22 H 0.8368 0.8126 0.7055 0.017 Uiso 1 1 calc R . . C45 C 0.78581(15) 0.71819(15) 0.74100(18) 0.015 Uani 1 1 d . . . H23A H 0.8031 0.7054 0.7748 0.018 Uiso 1 1 calc R . . H24B H 0.8088 0.7304 0.6988 0.018 Uiso 1 1 calc R . . C46 C 0.73035(15) 0.67074(14) 0.72135(18) 0.013 Uani 1 1 d . . . C47 C 0.69534(15) 0.64487(14) 0.78560(18) 0.015 Uani 1 1 d . . . H25A H 0.6626 0.6109 0.7716 0.019 Uiso 1 1 calc R . . H26B H 0.7158 0.6354 0.8189 0.019 Uiso 1 1 calc R . . C48 C 0.62773(15) 0.66128(14) 0.82956(17) 0.013 Uani 1 1 d . . . H27 H 0.6037 0.6274 0.8087 0.016 Uiso 1 1 calc R . . C49 C 0.60395(14) 0.68745(14) 0.86833(17) 0.011 Uani 1 1 d . . . C50 C 0.54756(14) 0.66668(15) 0.86296(18) 0.014 Uani 1 1 d . . . H28 H 0.5266 0.6376 0.8321 0.016 Uiso 1 1 calc R . . C51 C 0.52321(15) 0.68851(15) 0.90242(18) 0.015 Uani 1 1 d . . . C52 C 0.55253(15) 0.73018(16) 0.94864(18) 0.018 Uani 1 1 d . . . H29 H 0.5349 0.7448 0.9755 0.022 Uiso 1 1 calc R . . C53 C 0.60748(15) 0.75056(15) 0.95563(18) 0.016 Uani 1 1 d . . . H30 H 0.6274 0.7788 0.9880 0.020 Uiso 1 1 calc R . . C54 C 0.63407(15) 0.73008(15) 0.91545(18) 0.014 Uani 1 1 d . . . C55 C 0.74055(16) 0.62764(15) 0.6877(2) 0.021 Uani 1 1 d . . . H31A H 0.7623 0.6425 0.6455 0.032 Uiso 1 1 calc R . . H32B H 0.7059 0.5958 0.6756 0.032 Uiso 1 1 calc R . . H33C H 0.7599 0.6172 0.7206 0.032 Uiso 1 1 calc R . . C56 C 0.70103(15) 0.68903(15) 0.67047(19) 0.018 Uani 1 1 d . . . H34A H 0.6952 0.7166 0.6928 0.028 Uiso 1 1 calc R . . H35B H 0.6661 0.6579 0.6576 0.028 Uiso 1 1 calc R . . H36C H 0.7231 0.7043 0.6286 0.028 Uiso 1 1 calc R . . C57 C 0.72610(14) 0.51733(14) 1.16610(18) 0.014 Uani 1 1 d . . . C58 C 0.76685(15) 0.50551(15) 1.1861(2) 0.017 Uani 1 1 d . . . H37 H 0.7854 0.5191 1.2289 0.020 Uiso 1 1 calc R . . C59 C 0.77987(15) 0.47485(15) 1.1445(2) 0.020 Uani 1 1 d . . . H38 H 0.8077 0.4677 1.1580 0.024 Uiso 1 1 calc R . . C60 C 0.75221(16) 0.45420(15) 1.0825(2) 0.020 Uani 1 1 d . . . C61 C 0.71392(16) 0.46581(15) 1.05934(19) 0.018 Uani 1 1 d . . . H39 H 0.6962 0.4518 1.0162 0.022 Uiso 1 1 calc R . . C62 C 0.70108(15) 0.49881(15) 1.10028(18) 0.015 Uani 1 1 d . . . C63 C 0.65889(15) 0.50843(15) 1.07531(19) 0.016 Uani 1 1 d . . . H40 H 0.6394 0.4888 1.0353 0.020 Uiso 1 1 calc R . . C64 C 0.59734(14) 0.54116(15) 1.07298(18) 0.015 Uani 1 1 d . . . H41A H 0.5675 0.5248 1.1073 0.018 Uiso 1 1 calc R . . H42B H 0.5856 0.5180 1.0309 0.018 Uiso 1 1 calc R . . C65 C 0.60723(15) 0.59713(15) 1.05349(19) 0.016 Uani 1 1 d . . . C66 C 0.61730(15) 0.63265(15) 1.11785(19) 0.017 Uani 1 1 d . . . H43A H 0.6174 0.6661 1.1038 0.021 Uiso 1 1 calc R . . H44B H 0.5873 0.6131 1.1513 0.021 Uiso 1 1 calc R . . C67 C 0.70328(15) 0.69799(15) 1.16157(19) 0.019 Uani 1 1 d . . . H45 H 0.6955 0.7229 1.1390 0.023 Uiso 1 1 calc R . . C68 C 0.75220(15) 0.72050(15) 1.20257(19) 0.016 Uani 1 1 d . . . C69 C 0.78826(15) 0.77649(15) 1.19778(18) 0.016 Uani 1 1 d . . . H46 H 0.7819 0.7978 1.1653 0.019 Uiso 1 1 calc R . . C70 C 0.83275(15) 0.80006(15) 1.24036(19) 0.017 Uani 1 1 d . . . C71 C 0.84262(15) 0.76978(15) 1.28911(19) 0.016 Uani 1 1 d . . . H47 H 0.8736 0.7867 1.3182 0.019 Uiso 1 1 calc R . . C72 C 0.80707(15) 0.71524(15) 1.29466(18) 0.015 Uani 1 1 d . . . H48 H 0.8134 0.6948 1.3285 0.018 Uiso 1 1 calc R . . C73 C 0.76157(15) 0.68921(14) 1.25117(18) 0.013 Uani 1 1 d . . . C74 C 0.55335(15) 0.58785(16) 1.0216(2) 0.021 Uani 1 1 d . . . H49A H 0.5456 0.5666 0.9788 0.031 Uiso 1 1 calc R . . H50B H 0.5564 0.6228 1.0108 0.031 Uiso 1 1 calc R . . H51C H 0.5239 0.5683 1.0550 0.031 Uiso 1 1 calc R . . C75 C 0.65364(15) 0.62550(16) 1.00130(19) 0.021 Uani 1 1 d . . . H52A H 0.6865 0.6279 1.0207 0.031 Uiso 1 1 calc R . . H53B H 0.6600 0.6620 0.9919 0.031 Uiso 1 1 calc R . . H54C H 0.6441 0.6048 0.9579 0.031 Uiso 1 1 calc R . . C76 C 0.45966(15) 0.60725(14) 0.49729(17) 0.013 Uani 1 1 d . . . C77 C 0.40703(15) 0.56793(15) 0.51842(19) 0.017 Uani 1 1 d . . . H55 H 0.4021 0.5500 0.5617 0.020 Uiso 1 1 calc R . . C78 C 0.36315(16) 0.55536(16) 0.4775(2) 0.021 Uani 1 1 d . . . H56 H 0.3281 0.5282 0.4920 0.025 Uiso 1 1 calc R . . C79 C 0.36951(16) 0.58204(16) 0.41468(19) 0.019 Uani 1 1 d . . . C80 C 0.41934(15) 0.61918(15) 0.39131(19) 0.019 Uani 1 1 d . . . H57 H 0.4233 0.6367 0.3479 0.022 Uiso 1 1 calc R . . C81 C 0.46521(15) 0.63157(15) 0.43182(18) 0.016 Uani 1 1 d . . . C82 C 0.51760(15) 0.67378(14) 0.40623(17) 0.015 Uani 1 1 d . . . H58 H 0.5173 0.6930 0.3660 0.018 Uiso 1 1 calc R . . C83 C 0.61169(15) 0.73594(15) 0.40358(18) 0.015 Uani 1 1 d . . . H59A H 0.6252 0.7655 0.4383 0.018 Uiso 1 1 calc R . . H60B H 0.6002 0.7480 0.3619 0.018 Uiso 1 1 calc R . . C84 C 0.65788(15) 0.72620(14) 0.38333(18) 0.015 Uani 1 1 d . . . C85 C 0.68277(15) 0.71565(14) 0.44729(18) 0.015 Uani 1 1 d . . . H61A H 0.7163 0.7160 0.4332 0.019 Uiso 1 1 calc R . . H62B H 0.6930 0.7455 0.4810 0.019 Uiso 1 1 calc R . . C86 C 0.66327(16) 0.62985(15) 0.48890(17) 0.017 Uani 1 1 d . . . H63 H 0.6952 0.6375 0.4643 0.020 Uiso 1 1 calc R . . C87 C 0.63798(16) 0.58098(15) 0.53038(18) 0.018 Uani 1 1 d . . . C88 C 0.65983(17) 0.54662(16) 0.52596(19) 0.022 Uani 1 1 d . . . H64 H 0.6881 0.5541 0.4939 0.026 Uiso 1 1 calc R . . C89 C 0.63978(17) 0.50185(15) 0.56864(18) 0.020 Uani 1 1 d . . . C90 C 0.59946(16) 0.49102(16) 0.61629(19) 0.023 Uani 1 1 d . . . H65 H 0.5863 0.4602 0.6456 0.027 Uiso 1 1 calc R . . C91 C 0.57831(16) 0.52481(15) 0.62147(19) 0.021 Uani 1 1 d . . . H66 H 0.5508 0.5172 0.6548 0.025 Uiso 1 1 calc R . . C92 C 0.59646(16) 0.57042(15) 0.57843(17) 0.016 Uani 1 1 d . . . C93 C 0.70191(16) 0.77975(15) 0.3510(2) 0.023 Uani 1 1 d . . . H67A H 0.6877 0.7876 0.3089 0.034 Uiso 1 1 calc R . . H68B H 0.7335 0.7765 0.3390 0.034 Uiso 1 1 calc R . . H69C H 0.7125 0.8092 0.3846 0.034 Uiso 1 1 calc R . . C94 C 0.63938(16) 0.67973(15) 0.33133(18) 0.020 Uani 1 1 d . . . H70A H 0.6096 0.6467 0.3515 0.030 Uiso 1 1 calc R . . H71B H 0.6696 0.6739 0.3206 0.030 Uiso 1 1 calc R . . H72C H 0.6270 0.6888 0.2885 0.030 Uiso 1 1 calc R . . C95 C 0.47658(15) 0.27413(15) 1.42564(18) 0.014 Uani 1 1 d . . . C96 C 0.49043(15) 0.23584(15) 1.4017(2) 0.019 Uani 1 1 d . . . H73 H 0.4766 0.2181 1.3585 0.023 Uiso 1 1 calc R . . C97 C 0.52377(15) 0.22404(15) 1.4403(2) 0.021 Uani 1 1 d . . . H74 H 0.5335 0.1988 1.4233 0.025 Uiso 1 1 calc R . . C98 C 0.54315(15) 0.24912(16) 1.50434(19) 0.018 Uani 1 1 d . . . C99 C 0.52939(15) 0.28523(16) 1.5299(2) 0.019 Uani 1 1 d . . . H75 H 0.5429 0.3019 1.5738 0.023 Uiso 1 1 calc R . . C100 C 0.49518(15) 0.29778(15) 1.49135(19) 0.017 Uani 1 1 d . . . C101 C 0.48489(15) 0.33897(15) 1.51874(18) 0.014 Uani 1 1 d . . . H76 H 0.5040 0.3573 1.5596 0.017 Uiso 1 1 calc R . . C102 C 0.45397(15) 0.40140(15) 1.52308(19) 0.018 Uani 1 1 d . . . H77A H 0.4709 0.4314 1.4891 0.022 Uiso 1 1 calc R . . H78B H 0.4772 0.4123 1.5650 0.022 Uiso 1 1 calc R . . C103 C 0.39836(15) 0.39303(15) 1.54323(18) 0.016 Uani 1 1 d . . . C104 C 0.36268(15) 0.38335(15) 1.47885(19) 0.018 Uani 1 1 d . . . H79C H 0.3298 0.3843 1.4931 0.021 Uiso 1 1 calc R . . H80D H 0.3827 0.4131 1.4453 0.021 Uiso 1 1 calc R . . C105 C 0.29527(16) 0.29853(15) 1.43624(19) 0.020 Uani 1 1 d . . . H81 H 0.2713 0.3077 1.4587 0.025 Uiso 1 1 calc R . . C106 C 0.27125(15) 0.24915(15) 1.39669(18) 0.014 Uani 1 1 d . . . C107 C 0.21503(15) 0.21508(15) 1.40195(18) 0.016 Uani 1 1 d . . . H82 H 0.1944 0.2237 1.4327 0.020 Uiso 1 1 calc R . . C108 C 0.19027(14) 0.16902(15) 1.36187(18) 0.014 Uani 1 1 d . . . C109 C 0.21932(15) 0.15649(15) 1.31436(18) 0.016 Uani 1 1 d . . . H83 H 0.2013 0.1249 1.2864 0.019 Uiso 1 1 calc R . . C110 C 0.27404(15) 0.19020(15) 1.30840(18) 0.016 Uani 1 1 d . . . H84 H 0.2938 0.1817 1.2759 0.019 Uiso 1 1 calc R . . C111 C 0.30163(15) 0.23716(15) 1.34936(18) 0.016 Uani 1 1 d . . . C112 C 0.40835(16) 0.44633(15) 1.5762(2) 0.022 Uani 1 1 d . . . H85A H 0.3736 0.4435 1.5879 0.033 Uiso 1 1 calc R . . H86B H 0.4278 0.4760 1.5431 0.033 Uiso 1 1 calc R . . H87C H 0.4300 0.4535 1.6186 0.033 Uiso 1 1 calc R . . C113 C 0.36941(17) 0.34595(16) 1.5941(2) 0.022 Uani 1 1 d . . . H88D H 0.3642 0.3126 1.5722 0.034 Uiso 1 1 calc R . . H89E H 0.3342 0.3417 1.6063 0.034 Uiso 1 1 calc R . . H90F H 0.3913 0.3533 1.6362 0.034 Uiso 1 1 calc R . . C114 C 0.46282(15) 0.85525(15) 0.75694(17) 0.014 Uani 1 1 d . . . C115 C 0.41050(16) 0.84261(15) 0.73463(19) 0.018 Uani 1 1 d . . . H91 H 0.4065 0.8568 0.6917 0.022 Uiso 1 1 calc R . . C116 C 0.36569(16) 0.81046(15) 0.7735(2) 0.021 Uani 1 1 d . . . H92 H 0.3309 0.8022 0.7575 0.025 Uiso 1 1 calc R . . C117 C 0.37133(16) 0.78977(15) 0.83683(19) 0.018 Uani 1 1 d . . . C118 C 0.42132(15) 0.80262(15) 0.86183(18) 0.016 Uani 1 1 d . . . H93 H 0.4245 0.7887 0.9054 0.020 Uiso 1 1 calc R . . C119 C 0.46812(15) 0.83657(15) 0.82267(18) 0.015 Uani 1 1 d . . . C120 C 0.51944(15) 0.84633(15) 0.84944(17) 0.014 Uani 1 1 d . . . H94 H 0.5188 0.8267 0.8897 0.017 Uiso 1 1 calc R . . C121 C 0.61322(15) 0.87840(15) 0.85374(18) 0.016 Uani 1 1 d . . . H95A H 0.6261 0.8610 0.8202 0.020 Uiso 1 1 calc R . . H96B H 0.6012 0.8557 0.8962 0.020 Uiso 1 1 calc R . . C122 C 0.66071(15) 0.93436(16) 0.87289(18) 0.017 Uani 1 1 d . . . C123 C 0.68605(15) 0.96925(16) 0.80821(18) 0.017 Uani 1 1 d . . . H97C H 0.7199 1.0023 0.8219 0.020 Uiso 1 1 calc R . . H98D H 0.6957 0.9490 0.7749 0.020 Uiso 1 1 calc R . . C124 C 0.66811(16) 1.03613(16) 0.76408(17) 0.016 Uani 1 1 d . . . H99 H 0.7016 1.0607 0.7854 0.019 Uiso 1 1 calc R . . C125 C 0.64135(15) 1.05900(16) 0.72416(17) 0.016 Uani 1 1 d . . . C126 C 0.66158(17) 1.11509(16) 0.72960(19) 0.022 Uani 1 1 d . . . H100 H 0.6904 1.1364 0.7607 0.026 Uiso 1 1 calc R . . C127 C 0.63899(17) 1.13860(17) 0.68919(19) 0.023 Uani 1 1 d . . . C128 C 0.59835(17) 1.10872(17) 0.64176(19) 0.025 Uani 1 1 d . . . H101 H 0.5837 1.1259 0.6140 0.029 Uiso 1 1 calc R . . C129 C 0.57923(16) 1.05433(17) 0.63487(19) 0.022 Uani 1 1 d . . . H102 H 0.5520 1.0342 0.6014 0.027 Uiso 1 1 calc R . . C130 C 0.59943(16) 1.02783(16) 0.67684(18) 0.017 Uani 1 1 d . . . C131 C 0.70379(16) 0.92445(17) 0.90589(19) 0.022 Uani 1 1 d . . . H103 H 0.7348 0.9591 0.9202 0.032 Uiso 1 1 calc R . . H104 H 0.7156 0.9069 0.8720 0.032 Uiso 1 1 calc R . . H105 H 0.6885 0.9011 0.9467 0.032 Uiso 1 1 calc R . . C132 C 0.64239(16) 0.96327(17) 0.92398(18) 0.020 Uani 1 1 d . . . H106 H 0.6733 0.9985 0.9365 0.030 Uiso 1 1 calc R . . H107 H 0.6277 0.9412 0.9660 0.030 Uiso 1 1 calc R . . H108 H 0.6144 0.9686 0.9021 0.030 Uiso 1 1 calc R . . N34 N 0.12784(12) 0.06207(12) 0.62581(14) 0.013 Uani 1 1 d . . . C133 C 0.16574(16) 0.11578(15) 0.59154(18) 0.019 Uani 1 1 d . . . H109 H 0.1445 0.1329 0.5771 0.023 Uiso 1 1 calc R . . H110 H 0.1924 0.1397 0.6266 0.023 Uiso 1 1 calc R . . C134 C 0.19605(16) 0.11273(18) 0.5290(2) 0.027 Uani 1 1 d . . . H111 H 0.2150 0.0933 0.5415 0.040 Uiso 1 1 calc R . . H112 H 0.2224 0.1494 0.5137 0.040 Uiso 1 1 calc R . . H113 H 0.1705 0.0936 0.4912 0.040 Uiso 1 1 calc R . . C135 C 0.08779(15) 0.02158(15) 0.57475(18) 0.015 Uani 1 1 d . . . H114 H 0.0663 -0.0134 0.5991 0.017 Uiso 1 1 calc R . . H115 H 0.1082 0.0160 0.5372 0.017 Uiso 1 1 calc R . . C136 C 0.04864(16) 0.03709(16) 0.5413(2) 0.022 Uani 1 1 d . . . H116 H 0.0238 0.0366 0.5768 0.032 Uiso 1 1 calc R . . H117 H 0.0280 0.0111 0.5046 0.032 Uiso 1 1 calc R . . H118 H 0.0692 0.0734 0.5213 0.032 Uiso 1 1 calc R . . C137 C 0.09986(16) 0.07550(15) 0.68266(19) 0.019 Uani 1 1 d . . . H119 H 0.0815 0.0935 0.6612 0.023 Uiso 1 1 calc R . . H120 H 0.1277 0.1017 0.7148 0.023 Uiso 1 1 calc R . . C138 C 0.05863(16) 0.02762(16) 0.7249(2) 0.022 Uani 1 1 d . . . H121 H 0.0297 0.0021 0.6941 0.033 Uiso 1 1 calc R . . H122 H 0.0433 0.0403 0.7609 0.033 Uiso 1 1 calc R . . H123 H 0.0763 0.0095 0.7468 0.033 Uiso 1 1 calc R . . C139 C 0.15916(15) 0.03630(15) 0.65659(18) 0.015 Uani 1 1 d . . . H124 H 0.1327 -0.0003 0.6735 0.018 Uiso 1 1 calc R . . H125 H 0.1802 0.0320 0.6188 0.018 Uiso 1 1 calc R . . C140 C 0.19750(16) 0.06697(16) 0.71568(19) 0.022 Uani 1 1 d . . . H126 H 0.2202 0.1050 0.7025 0.033 Uiso 1 1 calc R . . H127 H 0.2205 0.0513 0.7253 0.033 Uiso 1 1 calc R . . H128 H 0.1766 0.0644 0.7574 0.033 Uiso 1 1 calc R . . N35 N 0.26965(13) 0.53903(12) 0.96713(17) 0.020 Uani 1 1 d . . . C141 C 0.29432(18) 0.50671(17) 0.9369(2) 0.028 Uani 1 1 d . . . H129 H 0.3313 0.5325 0.9203 0.033 Uiso 1 1 calc R . . H130 H 0.2978 0.4852 0.9749 0.033 Uiso 1 1 calc R . . C142 C 0.2635(2) 0.46911(18) 0.8781(2) 0.039 Uani 1 1 d . . . H131 H 0.2261 0.4448 0.8926 0.058 Uiso 1 1 calc R . . H132 H 0.2805 0.4478 0.8656 0.058 Uiso 1 1 calc R . . H133 H 0.2638 0.4902 0.8377 0.058 Uiso 1 1 calc R . . C143 C 0.21566(17) 0.50212(17) 1.0021(2) 0.032 Uani 1 1 d . . . H134 H 0.1996 0.5243 1.0166 0.039 Uiso 1 1 calc R . . H135 H 0.1911 0.4758 0.9671 0.039 Uiso 1 1 calc R . . C144 C 0.2176(2) 0.47103(19) 1.0648(2) 0.049 Uani 1 1 d . . . H136 H 0.2353 0.4504 1.0520 0.074 Uiso 1 1 calc R . . H137 H 0.1807 0.4461 1.0807 0.074 Uiso 1 1 calc R . . H138 H 0.2380 0.4964 1.1022 0.074 Uiso 1 1 calc R . . C145 C 0.31077(15) 0.57710(15) 1.01934(19) 0.018 Uani 1 1 d . . . H139 H 0.3460 0.5982 0.9955 0.022 Uiso 1 1 calc R . . H140 H 0.3152 0.5553 1.0561 0.022 Uiso 1 1 calc R . . C146 C 0.29670(17) 0.61627(16) 1.0537(2) 0.024 Uani 1 1 d . . . H141 H 0.2977 0.6418 1.0189 0.037 Uiso 1 1 calc R . . H142 H 0.3230 0.6361 1.0905 0.037 Uiso 1 1 calc R . . H143 H 0.2604 0.5962 1.0738 0.037 Uiso 1 1 calc R . . C147 C 0.25907(16) 0.56909(17) 0.9115(2) 0.024 Uani 1 1 d . . . H144 H 0.2423 0.5886 0.9332 0.029 Uiso 1 1 calc R . . H145 H 0.2324 0.5424 0.8785 0.029 Uiso 1 1 calc R . . C148 C 0.30819(17) 0.60946(17) 0.8704(2) 0.026 Uani 1 1 d . . . H146 H 0.3334 0.6384 0.9014 0.040 Uiso 1 1 calc R . . H147 H 0.2968 0.6250 0.8331 0.040 Uiso 1 1 calc R . . H148 H 0.3262 0.5911 0.8501 0.040 Uiso 1 1 calc R . . N36 N 0.79437(12) 0.39916(13) 0.63344(17) 0.019 Uani 1 1 d . . . C149 C 0.83111(17) 0.38128(19) 0.6676(2) 0.032 Uani 1 1 d . . . H149 H 0.8085 0.3433 0.6829 0.038 Uiso 1 1 calc R . . H150 H 0.8565 0.3820 0.6319 0.038 Uiso 1 1 calc R . . C150 C 0.86379(18) 0.4143(2) 0.7292(2) 0.048 Uani 1 1 d . . . H151 H 0.8827 0.4528 0.7168 0.072 Uiso 1 1 calc R . . H152 H 0.8902 0.4035 0.7420 0.072 Uiso 1 1 calc R . . H153 H 0.8396 0.4081 0.7686 0.072 Uiso 1 1 calc R . . C151 C 0.82696(17) 0.45535(16) 0.6022(2) 0.028 Uani 1 1 d . . . H154 H 0.8014 0.4670 0.5863 0.034 Uiso 1 1 calc R . . H155 H 0.8494 0.4805 0.6395 0.034 Uiso 1 1 calc R . . C152 C 0.86317(18) 0.4612(2) 0.5427(2) 0.045 Uani 1 1 d . . . H156 H 0.8897 0.4512 0.5579 0.067 Uiso 1 1 calc R . . H157 H 0.8820 0.4989 0.5267 0.067 Uiso 1 1 calc R . . H158 H 0.8415 0.4375 0.5045 0.067 Uiso 1 1 calc R . . C153 C 0.76275(18) 0.35766(16) 0.5787(2) 0.025 Uani 1 1 d . . . H159 H 0.7433 0.3217 0.6012 0.030 Uiso 1 1 calc R . . H160 H 0.7886 0.3568 0.5450 0.030 Uiso 1 1 calc R . . C154 C 0.72210(19) 0.36666(17) 0.5388(2) 0.034 Uani 1 1 d . . . H161 H 0.6939 0.3635 0.5706 0.050 Uiso 1 1 calc R . . H162 H 0.7057 0.3394 0.5020 0.050 Uiso 1 1 calc R . . H163 H 0.7405 0.4028 0.5180 0.050 Uiso 1 1 calc R . . C155 C 0.75782(17) 0.40286(17) 0.6867(2) 0.025 Uani 1 1 d . . . H164 H 0.7367 0.4174 0.6637 0.030 Uiso 1 1 calc R . . H165 H 0.7806 0.4292 0.7227 0.030 Uiso 1 1 calc R . . C156 C 0.71843(18) 0.35005(18) 0.7227(2) 0.030 Uani 1 1 d . . . H166 H 0.6920 0.3253 0.6888 0.045 Uiso 1 1 calc R . . H167 H 0.6996 0.3574 0.7601 0.045 Uiso 1 1 calc R . . H168 H 0.7384 0.3335 0.7424 0.045 Uiso 1 1 calc R . . O13 O 0.39637(14) 0.26493(15) 0.20949(14) 0.041 Uani 1 1 d . . . H169 H 0.3858 0.2711 0.2474 0.062 Uiso 1 1 calc R . . C157 C 0.4176(2) 0.2312(2) 0.2210(2) 0.047 Uani 1 1 d . . . H170 H 0.4529 0.2463 0.1982 0.071 Uiso 1 1 calc R . . H171 H 0.3930 0.1953 0.2018 0.071 Uiso 1 1 calc R . . H172 H 0.4218 0.2282 0.2711 0.071 Uiso 1 1 calc R . . O14 O 0.06908(15) 0.47235(13) 0.04961(14) 0.047 Uani 1 1 d . . . H173 H 0.0593 0.4560 0.0114 0.070 Uiso 1 1 calc R . . C158 C 0.0955(2) 0.52763(19) 0.0379(2) 0.040 Uani 1 1 d . . . H174 H 0.0698 0.5407 0.0433 0.060 Uiso 1 1 calc R . . H175 H 0.1103 0.5353 -0.0093 0.060 Uiso 1 1 calc R . . H176 H 0.1249 0.5459 0.0717 0.060 Uiso 1 1 calc R . . O15 O 0.06857(14) 0.60305(12) 0.20738(13) 0.034 Uani 1 1 d . . . H177 H 0.0584 0.6094 0.2455 0.051 Uiso 1 1 calc R . . C159 C 0.0813(2) 0.56177(19) 0.2166(2) 0.036 Uani 1 1 d . . . H178 H 0.1178 0.5740 0.1989 0.054 Uiso 1 1 calc R . . H179 H 0.0553 0.5294 0.1911 0.054 Uiso 1 1 calc R . . H180 H 0.0798 0.5532 0.2662 0.054 Uiso 1 1 calc R . . O16 O 0.93312(12) 0.75213(14) 0.37350(16) 0.041 Uani 1 1 d . . . H181 H 0.9650 0.7763 0.3650 0.062 Uiso 1 1 calc R . . C160 C 0.9221(2) 0.7539(2) 0.4419(2) 0.051 Uani 1 1 d . . . H182 H 0.9555 0.7678 0.4691 0.077 Uiso 1 1 calc R . . H183 H 0.8959 0.7175 0.4580 0.077 Uiso 1 1 calc R . . H184 H 0.9071 0.7779 0.4481 0.077 Uiso 1 1 calc R . . O17 O 0.83329(14) 0.75953(15) 0.56136(18) 0.045 Uani 1 1 d . . . H185 H 0.8226 0.7821 0.5636 0.068 Uiso 1 1 calc R . . C161 C 0.8031(2) 0.7212(2) 0.5172(3) 0.055 Uani 1 1 d . . . H186 H 0.8121 0.6923 0.5195 0.083 Uiso 1 1 calc R . . H187 H 0.8098 0.7362 0.4699 0.083 Uiso 1 1 calc R . . H188 H 0.7649 0.7066 0.5290 0.083 Uiso 1 1 calc R . . O18 O 0.59917(13) 0.51428(16) 0.89226(17) 0.051 Uani 1 1 d . . . H189 H 0.6315 0.5234 0.9005 0.076 Uiso 1 1 calc R . . C162 C 0.5879(2) 0.5003(2) 0.8235(3) 0.048 Uani 1 1 d . . . H190 H 0.5631 0.5119 0.8061 0.072 Uiso 1 1 calc R . . H191 H 0.5711 0.4610 0.8188 0.072 Uiso 1 1 calc R . . H192 H 0.6216 0.5179 0.7966 0.072 Uiso 1 1 calc R . . O19 O 0.74067(13) 0.93222(14) 0.21183(14) 0.036 Uani 1 1 d . . . H193 H 0.7321 0.9400 0.2501 0.053 Uiso 1 1 calc R . . C163 C 0.76555(19) 0.90165(18) 0.2234(2) 0.031 Uani 1 1 d . . . H194 H 0.7954 0.9125 0.1903 0.047 Uiso 1 1 calc R . . H195 H 0.7391 0.8632 0.2170 0.047 Uiso 1 1 calc R . . H196 H 0.7797 0.9077 0.2710 0.047 Uiso 1 1 calc R . . O20 O 0.72994(13) 0.79546(11) 0.05454(14) 0.031 Uani 1 1 d . . . H197 H 0.7170 0.7781 0.0175 0.047 Uiso 1 1 calc R . . C164 C 0.74508(19) 0.85016(16) 0.0442(2) 0.031 Uani 1 1 d . . . H198 H 0.7170 0.8568 0.0631 0.046 Uiso 1 1 calc R . . H199 H 0.7493 0.8583 -0.0058 0.046 Uiso 1 1 calc R . . H200 H 0.7794 0.8734 0.0680 0.046 Uiso 1 1 calc R . . O21 O 0.40780(13) 0.13947(12) 0.05186(14) 0.036 Uani 1 1 d . . . H201 H 0.3943 0.1227 0.0146 0.053 Uiso 1 1 calc R . . C165 C 0.4261(2) 0.1942(2) 0.0420(2) 0.049 Uani 1 1 d . . . H202 H 0.3971 0.2018 0.0532 0.074 Uiso 1 1 calc R . . H203 H 0.4371 0.2038 -0.0066 0.074 Uiso 1 1 calc R . . H204 H 0.4572 0.2156 0.0725 0.074 Uiso 1 1 calc R . . O22 O 0.90713(14) 0.50068(14) 0.03837(17) 0.041 Uani 1 1 d . . . H205 H 0.8863 0.5133 0.0351 0.062 Uiso 1 1 calc R . . C166 C 0.9475(2) 0.5311(2) 0.0821(3) 0.051 Uani 1 1 d . . . H206 H 0.9641 0.5692 0.0683 0.076 Uiso 1 1 calc R . . H207 H 0.9747 0.5198 0.0804 0.076 Uiso 1 1 calc R . . H208 H 0.9333 0.5267 0.1295 0.076 Uiso 1 1 calc R . . O23A O 0.57700(19) 0.84014(18) 0.03192(17) 0.056 Uani 0.50 1 d P A 1 H209 H 0.5569 0.8534 0.0254 0.084 Uiso 0.50 1 calc PR A 1 C167 C 0.5795(4) 0.8315(3) 0.1024(4) 0.027 Uani 0.50 1 d P A 1 H210 H 0.6157 0.8380 0.1140 0.040 Uiso 0.50 1 calc PR A 1 H211 H 0.5525 0.7940 0.1139 0.040 Uiso 0.50 1 calc PR A 1 H212 H 0.5720 0.8562 0.1290 0.040 Uiso 0.50 1 calc PR A 1 O23B O 0.57700(19) 0.84014(18) 0.03192(17) 0.056 Uani 0.50 1 d P B 2 H213 H 0.5619 0.8067 0.0390 0.084 Uiso 0.50 1 calc PR B 2 C168 C 0.6087(4) 0.8629(4) 0.0752(5) 0.045 Uani 0.50 1 d P B 2 H214 H 0.6263 0.9019 0.0670 0.067 Uiso 0.50 1 calc PR B 2 H215 H 0.6360 0.8516 0.0746 0.067 Uiso 0.50 1 calc PR B 2 H216 H 0.5907 0.8544 0.1206 0.067 Uiso 0.50 1 calc PR B 2 O24A O 0.57694(15) 0.73526(13) 0.22038(16) 0.045 Uani 0.50 1 d P C 1 H217 H 0.5596 0.7013 0.2221 0.068 Uiso 0.50 1 calc PR C 1 C169 C 0.6178(4) 0.7509(4) 0.1790(4) 0.030 Uani 0.50 1 d P C 1 H218 H 0.6403 0.7904 0.1808 0.045 Uiso 0.50 1 calc PR C 1 H219 H 0.6049 0.7396 0.1313 0.045 Uiso 0.50 1 calc PR C 1 H220 H 0.6393 0.7345 0.1935 0.045 Uiso 0.50 1 calc PR C 1 O24B O 0.57694(15) 0.73526(13) 0.22038(16) 0.045 Uani 0.50 1 d P D 2 H221 H 0.6015 0.7630 0.2400 0.068 Uiso 0.50 1 calc PR D 2 C170 C 0.5793(4) 0.7438(4) 0.1495(4) 0.041 Uani 0.50 1 d P D 2 H222 H 0.5576 0.7604 0.1373 0.061 Uiso 0.50 1 calc PR D 2 H223 H 0.5651 0.7091 0.1252 0.061 Uiso 0.50 1 calc PR D 2 H224 H 0.6170 0.7678 0.1356 0.061 Uiso 0.50 1 calc PR D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.012 0.006 0.013 0.001 0.001 0.005 Mn2 0.008 0.008 0.013 -0.001 0.000 0.002 Mn3 0.012 0.013 0.014 0.002 -0.001 0.006 Mn4 0.018 0.011 0.007 0.000 0.000 0.004 Mn5 0.014 0.012 0.013 -0.001 0.001 0.006 Mn6 0.019 0.022 0.007 0.000 0.000 0.014 Fe1 0.011 0.010 0.011 0.000 0.000 0.005 Fe2 0.010 0.010 0.007 -0.002 -0.001 0.005 Fe3 0.011 0.009 0.011 -0.001 0.000 0.005 Br1 0.027 0.011 0.015 -0.005 -0.006 0.010 Br2 0.020 0.030 0.020 0.001 0.000 0.019 Br3 0.018 0.012 0.017 0.002 0.002 0.001 Br4 0.013 0.031 0.019 0.001 -0.002 0.012 Br5 0.028 0.021 0.030 0.006 0.007 0.018 Br6 0.017 0.013 0.024 0.000 -0.001 0.005 Br7 0.014 0.028 0.030 -0.005 0.000 0.011 Br8 0.042 0.016 0.023 0.001 -0.008 0.015 Br9 0.020 0.029 0.032 0.004 0.005 0.018 Br10 0.012 0.017 0.020 -0.001 -0.001 0.006 Br11 0.014 0.019 0.030 -0.002 -0.002 0.002 Br12 0.049 0.029 0.026 0.009 0.009 0.030 N1 0.009 0.010 0.016 0.001 -0.003 0.004 N2 0.013 0.008 0.015 0.002 0.002 0.004 N3 0.008 0.010 0.014 -0.002 -0.003 0.004 N4 0.013 0.011 0.013 -0.002 -0.002 0.006 N5 0.012 0.015 0.013 0.005 0.002 0.006 N6 0.014 0.015 0.014 0.004 -0.001 0.008 N7 0.017 0.011 0.007 -0.001 0.000 0.002 N8 0.018 0.013 0.009 0.000 0.000 0.003 N9 0.013 0.011 0.014 0.001 0.004 0.002 N10 0.019 0.013 0.015 0.000 0.003 0.008 N11 0.019 0.018 0.008 -0.002 -0.003 0.011 N12 0.020 0.022 0.006 0.002 0.003 0.014 N16 0.015 0.013 0.016 0.001 -0.001 0.008 N17 0.011 0.014 0.014 -0.001 -0.001 0.004 N18 0.021 0.018 0.028 -0.008 -0.005 0.010 N19 0.018 0.020 0.025 0.005 0.004 0.007 N20 0.013 0.019 0.017 0.004 -0.001 0.009 N21 0.016 0.013 0.018 -0.001 0.000 0.006 N22 0.017 0.013 0.017 0.001 0.000 0.009 N23 0.019 0.012 0.011 0.000 -0.001 0.007 N24 0.024 0.026 0.019 -0.006 -0.004 0.017 N25 0.018 0.023 0.010 0.001 0.001 0.014 N26 0.015 0.021 0.015 0.000 -0.001 0.009 N27 0.026 0.021 0.016 0.001 -0.004 0.014 N28 0.020 0.020 0.027 -0.003 -0.007 0.010 N29 0.016 0.018 0.012 0.000 0.002 0.010 N30 0.017 0.019 0.010 -0.001 0.000 0.009 N31 0.018 0.020 0.024 0.002 0.001 0.008 N32 0.011 0.011 0.019 -0.004 -0.003 0.005 N33 0.014 0.009 0.016 0.002 0.000 0.006 O1 0.015 0.005 0.014 0.000 -0.001 0.006 O2 0.016 0.008 0.014 0.001 0.000 0.008 O3 0.009 0.010 0.014 0.001 0.000 0.001 O4 0.011 0.012 0.014 -0.002 -0.001 0.003 O5 0.020 0.021 0.015 0.005 0.001 0.012 O6 0.013 0.015 0.016 0.001 -0.002 0.006 O7 0.019 0.011 0.012 -0.001 0.002 0.004 O8 0.025 0.014 0.007 0.000 -0.002 0.007 O9 0.017 0.018 0.017 0.001 0.006 0.010 O10 0.013 0.015 0.014 -0.002 0.003 0.003 O11 0.021 0.029 0.009 0.000 0.000 0.015 O12 0.022 0.027 0.008 0.003 0.003 0.018 C1 0.020 0.016 0.008 0.002 0.002 0.012 C2 0.009 0.011 0.012 -0.001 -0.001 0.002 C3 0.017 0.014 0.014 0.000 0.000 0.011 C4 0.012 0.013 0.018 0.001 0.001 0.007 C5 0.012 0.012 0.019 0.004 -0.002 0.005 C6 0.017 0.008 0.018 0.000 -0.007 0.006 C7 0.016 0.006 0.009 0.000 -0.003 0.003 C8 0.011 0.013 0.012 0.003 0.000 0.006 C9 0.017 0.017 0.008 -0.004 -0.005 0.008 C10 0.010 0.015 0.013 0.002 0.002 0.007 C11 0.011 0.014 0.010 -0.002 -0.002 0.006 C12 0.012 0.013 0.014 -0.001 0.000 0.006 C13 0.018 0.013 0.016 -0.001 -0.001 0.012 C14 0.010 0.011 0.008 0.000 -0.004 0.002 C15 0.012 0.016 0.009 0.001 0.000 0.008 C16 0.012 0.007 0.016 0.000 0.001 0.005 C17 0.010 0.007 0.017 -0.001 0.001 0.002 C18 0.008 0.016 0.014 -0.004 -0.001 0.009 C19 0.013 0.010 0.018 -0.001 -0.003 0.010 C20 0.013 0.009 0.017 -0.001 -0.001 0.007 C21 0.010 0.012 0.020 -0.005 -0.007 0.004 C22 0.018 0.008 0.013 -0.006 -0.008 0.008 C23 0.020 0.014 0.013 -0.005 -0.004 0.011 C24 0.015 0.007 0.020 -0.006 -0.002 0.008 C25 0.014 0.017 0.012 0.001 0.002 0.011 C26 0.011 0.013 0.019 0.002 0.003 0.004 C27 0.011 0.009 0.018 0.005 0.003 0.002 C28 0.013 0.011 0.019 0.004 0.001 0.006 C29 0.014 0.010 0.016 0.002 -0.001 0.005 C30 0.011 0.009 0.015 -0.001 -0.001 0.002 C31 0.018 0.007 0.018 0.003 -0.003 0.007 C32 0.013 0.017 0.021 0.000 0.000 0.012 C33 0.016 0.017 0.014 -0.001 0.002 0.008 C34 0.019 0.011 0.016 0.002 -0.001 0.007 C35 0.014 0.007 0.014 -0.001 -0.004 0.006 C36 0.018 0.014 0.027 0.004 0.005 0.007 C37 0.015 0.018 0.019 0.003 0.000 0.009 C38 0.005 0.007 0.017 0.002 0.001 -0.001 C39 0.010 0.017 0.014 0.001 0.004 0.005 C40 0.011 0.013 0.016 -0.001 -0.002 0.005 C41 0.011 0.014 0.018 0.005 0.001 0.004 C42 0.010 0.018 0.016 0.001 -0.002 0.005 C43 0.005 0.012 0.016 -0.002 -0.004 0.001 C44 0.009 0.020 0.013 -0.002 -0.002 0.008 C45 0.015 0.016 0.014 -0.001 0.002 0.007 C46 0.021 0.006 0.016 0.000 0.000 0.010 C47 0.013 0.009 0.022 -0.005 -0.001 0.004 C48 0.015 0.005 0.015 -0.001 -0.002 0.002 C49 0.008 0.007 0.016 0.004 0.003 0.003 C50 0.012 0.013 0.012 -0.002 -0.001 0.003 C51 0.014 0.018 0.014 0.003 -0.001 0.009 C52 0.019 0.024 0.014 0.001 -0.001 0.013 C53 0.016 0.017 0.016 -0.002 -0.001 0.007 C54 0.013 0.012 0.012 0.003 0.000 0.003 C55 0.027 0.014 0.026 -0.007 -0.002 0.012 C56 0.019 0.013 0.018 -0.005 -0.002 0.005 C57 0.009 0.006 0.020 0.006 0.003 -0.001 C58 0.010 0.013 0.024 0.002 -0.006 0.003 C59 0.013 0.015 0.034 0.010 0.003 0.009 C60 0.017 0.015 0.025 0.006 0.007 0.007 C61 0.021 0.016 0.019 0.007 0.005 0.010 C62 0.011 0.015 0.020 0.005 0.003 0.007 C63 0.015 0.017 0.017 0.004 0.003 0.007 C64 0.009 0.018 0.018 0.002 0.002 0.007 C65 0.009 0.019 0.020 0.000 -0.002 0.008 C66 0.011 0.014 0.027 0.000 -0.006 0.006 C67 0.017 0.014 0.021 0.007 0.001 0.006 C68 0.017 0.017 0.017 0.003 0.001 0.010 C69 0.013 0.015 0.018 0.005 0.005 0.008 C70 0.016 0.017 0.016 0.002 0.004 0.007 C71 0.015 0.021 0.018 -0.004 -0.003 0.013 C72 0.018 0.014 0.017 0.005 -0.001 0.010 C73 0.018 0.008 0.015 0.004 0.005 0.007 C74 0.016 0.020 0.028 0.000 -0.008 0.010 C75 0.017 0.024 0.021 0.006 0.001 0.010 C76 0.020 0.011 0.010 -0.005 0.001 0.008 C77 0.022 0.015 0.018 0.002 0.008 0.014 C78 0.018 0.016 0.030 -0.001 0.008 0.009 C79 0.020 0.022 0.020 -0.005 -0.002 0.013 C80 0.018 0.021 0.016 -0.005 0.003 0.010 C81 0.017 0.014 0.015 -0.003 0.001 0.005 C82 0.019 0.011 0.006 0.002 0.001 0.002 C83 0.020 0.010 0.012 0.003 0.000 0.004 C84 0.021 0.008 0.012 0.003 0.002 0.005 C85 0.015 0.011 0.017 0.006 0.003 0.004 C86 0.025 0.015 0.008 -0.002 0.004 0.009 C87 0.031 0.010 0.009 -0.004 -0.006 0.007 C88 0.033 0.017 0.012 0.001 -0.001 0.010 C89 0.033 0.012 0.013 -0.003 -0.010 0.010 C90 0.027 0.017 0.015 0.001 -0.012 0.004 C91 0.026 0.018 0.013 -0.001 -0.005 0.007 C92 0.024 0.012 0.006 -0.004 -0.009 0.004 C93 0.022 0.019 0.021 0.008 0.009 0.006 C94 0.026 0.020 0.012 0.000 0.007 0.011 C95 0.011 0.014 0.016 0.003 0.004 0.004 C96 0.015 0.015 0.023 -0.003 0.004 0.004 C97 0.014 0.013 0.033 0.001 0.007 0.003 C98 0.014 0.020 0.021 0.007 0.007 0.009 C99 0.016 0.021 0.022 0.003 0.006 0.010 C100 0.016 0.012 0.021 0.000 0.003 0.005 C101 0.016 0.012 0.014 0.001 0.002 0.006 C102 0.016 0.018 0.018 -0.002 -0.002 0.007 C103 0.020 0.013 0.016 -0.002 0.001 0.009 C104 0.019 0.010 0.024 -0.003 0.002 0.007 C105 0.022 0.017 0.020 -0.002 0.007 0.009 C106 0.016 0.010 0.016 0.000 0.005 0.005 C107 0.019 0.021 0.014 -0.003 0.002 0.013 C108 0.006 0.015 0.019 0.003 -0.003 0.002 C109 0.017 0.013 0.018 -0.005 -0.003 0.008 C110 0.014 0.017 0.018 -0.003 -0.002 0.008 C111 0.016 0.015 0.014 0.004 0.001 0.006 C112 0.025 0.019 0.026 -0.005 -0.001 0.015 C113 0.030 0.019 0.022 0.002 0.012 0.015 C114 0.021 0.015 0.013 -0.006 -0.004 0.014 C115 0.029 0.016 0.015 -0.004 -0.009 0.015 C116 0.014 0.014 0.034 -0.007 -0.011 0.007 C117 0.016 0.015 0.023 -0.007 -0.001 0.007 C118 0.018 0.017 0.013 -0.005 -0.003 0.009 C119 0.016 0.013 0.016 -0.006 -0.003 0.008 C120 0.020 0.016 0.009 -0.004 -0.001 0.012 C121 0.019 0.022 0.013 0.003 0.002 0.013 C122 0.018 0.025 0.011 0.003 0.001 0.014 C123 0.019 0.022 0.014 0.000 -0.004 0.013 C124 0.024 0.023 0.007 0.000 0.001 0.016 C125 0.021 0.024 0.008 0.003 0.005 0.016 C126 0.035 0.028 0.012 0.002 0.007 0.022 C127 0.038 0.027 0.019 0.008 0.012 0.027 C128 0.034 0.035 0.018 0.013 0.008 0.027 C129 0.022 0.037 0.015 0.008 0.005 0.021 C130 0.023 0.026 0.008 0.005 0.010 0.016 C131 0.019 0.030 0.020 0.001 -0.002 0.015 C132 0.021 0.032 0.013 0.001 -0.004 0.018 N34 0.017 0.014 0.011 -0.004 0.002 0.010 C133 0.020 0.017 0.013 0.005 0.000 0.004 C134 0.019 0.041 0.023 0.017 0.003 0.017 C135 0.013 0.015 0.018 -0.007 -0.003 0.009 C136 0.023 0.026 0.024 0.007 0.000 0.018 C137 0.029 0.015 0.015 -0.002 0.007 0.014 C138 0.023 0.017 0.025 0.001 0.006 0.010 C139 0.023 0.015 0.013 0.002 0.001 0.013 C140 0.019 0.024 0.019 0.006 -0.001 0.008 N35 0.019 0.018 0.024 0.002 0.005 0.009 C141 0.033 0.025 0.031 0.013 0.016 0.019 C142 0.054 0.022 0.030 0.001 0.021 0.012 C143 0.026 0.025 0.034 -0.008 0.012 0.004 C144 0.070 0.023 0.051 0.006 0.042 0.020 C145 0.013 0.021 0.021 0.005 -0.002 0.008 C146 0.024 0.020 0.024 -0.004 -0.003 0.008 C147 0.017 0.032 0.026 -0.007 -0.010 0.014 C148 0.033 0.032 0.020 -0.001 -0.004 0.021 N36 0.016 0.017 0.022 0.002 -0.001 0.008 C149 0.028 0.040 0.038 0.022 0.014 0.025 C150 0.021 0.052 0.052 0.032 -0.008 0.004 C151 0.028 0.017 0.032 0.008 -0.009 0.006 C152 0.020 0.055 0.055 0.032 -0.002 0.015 C153 0.039 0.016 0.019 -0.001 0.006 0.012 C154 0.040 0.022 0.029 -0.006 -0.011 0.008 C155 0.035 0.026 0.024 -0.007 -0.003 0.023 C156 0.041 0.042 0.018 0.000 0.002 0.029 O13 0.054 0.069 0.018 0.008 0.011 0.043 C157 0.081 0.049 0.028 0.002 0.008 0.045 O14 0.075 0.042 0.018 -0.002 -0.017 0.026 C158 0.076 0.046 0.018 0.004 0.009 0.044 O15 0.066 0.036 0.013 0.012 0.014 0.035 C159 0.061 0.047 0.017 0.000 -0.003 0.040 O16 0.021 0.054 0.039 -0.013 0.000 0.011 C160 0.056 0.059 0.046 0.007 0.009 0.035 O17 0.052 0.059 0.050 -0.018 -0.019 0.047 C161 0.047 0.072 0.051 -0.002 -0.008 0.033 O18 0.021 0.068 0.048 -0.026 -0.004 0.011 C162 0.050 0.037 0.058 0.001 -0.008 0.023 O19 0.050 0.063 0.019 0.010 0.013 0.047 C163 0.049 0.040 0.017 0.000 -0.002 0.032 O20 0.045 0.016 0.020 0.000 -0.010 0.006 C164 0.036 0.016 0.028 0.004 0.000 0.005 O21 0.047 0.029 0.022 -0.005 -0.017 0.012 C165 0.097 0.039 0.023 -0.006 -0.010 0.042 O22 0.053 0.048 0.042 -0.011 -0.014 0.040 C166 0.059 0.039 0.056 -0.008 -0.007 0.026 O23A 0.082 0.090 0.036 0.002 0.005 0.072 C167 0.030 0.011 0.028 0.012 0.003 0.002 O23B 0.082 0.090 0.036 0.002 0.005 0.072 C168 0.050 0.019 0.052 -0.003 0.006 0.008 O24A 0.060 0.030 0.027 0.001 0.000 0.009 C169 0.048 0.047 0.023 0.014 0.016 0.044 O24B 0.060 0.030 0.027 0.001 0.000 0.009 C170 0.053 0.056 0.029 0.012 0.004 0.040 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 1.882(2) . ? Mn1 O2 1.900(2) . ? Mn1 N2 2.016(3) . ? Mn1 N1 2.032(3) . ? Mn1 N16 2.321(3) . ? Mn1 N33 2.412(3) . ? Mn2 O3 1.868(2) . ? Mn2 O4 1.895(2) . ? Mn2 N4 2.020(3) . ? Mn2 N3 2.023(3) . ? Mn2 N17 2.337(3) . ? Mn2 N32 2.423(3) . ? Mn3 O5 1.878(3) . ? Mn3 O6 1.896(2) . ? Mn3 N6 2.013(3) . ? Mn3 N5 2.029(3) . ? Mn3 N22 2.327(3) . ? Mn3 N20 2.411(3) . ? Mn4 O7 1.876(3) . ? Mn4 O8 1.899(2) . ? Mn4 N8 2.015(3) . ? Mn4 N7 2.037(3) . ? Mn4 N30 2.321(3) . ? Mn4 N23 2.413(3) 1_554 ? Mn5 O9 1.871(3) . ? Mn5 O10 1.895(2) . ? Mn5 N10 2.015(3) . ? Mn5 N9 2.027(3) . ? Mn5 N26 2.326(3) . ? Mn5 N21 2.424(3) . ? Mn6 O11 1.877(3) . ? Mn6 O12 1.897(2) . ? Mn6 N12 2.015(3) . ? Mn6 N11 2.021(3) . ? Mn6 N29 2.333(3) . ? Mn6 N25 2.421(3) . ? Fe1 C3 1.938(4) . ? Fe1 C4 1.942(4) . ? Fe1 C5 1.971(4) . ? Fe1 C6 1.974(4) . ? Fe1 C1 1.981(4) . ? Fe1 C2 1.981(4) . ? Fe2 C9 1.949(4) . ? Fe2 C12 1.949(4) . ? Fe2 C10 1.967(4) . ? Fe2 C8 1.972(4) . ? Fe2 C11 1.973(4) . ? Fe2 C7 1.979(4) . ? Fe3 C13 1.931(4) . ? Fe3 C16 1.939(4) . ? Fe3 C15 1.972(4) . ? Fe3 C18 1.976(3) . ? Fe3 C17 1.980(3) . ? Fe3 C14 1.984(4) . ? Br1 C22 1.902(3) . ? Br2 C32 1.910(4) . ? Br3 C41 1.905(4) . ? Br4 C51 1.905(4) . ? Br5 C60 1.909(4) . ? Br6 C70 1.906(4) . ? Br7 C79 1.903(4) . ? Br8 C89 1.912(4) . ? Br9 C98 1.904(4) . ? Br10 C108 1.907(4) . ? Br11 C117 1.897(4) . ? Br12 C127 1.902(4) . ? N1 C25 1.291(4) . ? N1 C26 1.477(4) . ? N2 C29 1.288(4) . ? N2 C28 1.474(4) . ? N3 C44 1.289(4) . ? N3 C45 1.473(4) . ? N4 C48 1.282(4) . ? N4 C47 1.472(4) . ? N5 C63 1.297(5) . ? N5 C64 1.479(4) . ? N6 C67 1.285(5) . ? N6 C66 1.485(4) . ? N7 C82 1.290(5) . ? N7 C83 1.478(4) . ? N8 C86 1.284(5) . ? N8 C85 1.477(4) . ? N9 C101 1.290(5) . ? N9 C102 1.475(5) . ? N10 C105 1.288(5) . ? N10 C104 1.476(4) . ? N11 C120 1.298(5) . ? N11 C121 1.476(4) . ? N12 C124 1.289(5) . ? N12 C123 1.475(4) . ? N16 C1 1.156(4) . ? N17 C2 1.151(4) . ? N18 C3 1.151(5) . ? N19 C4 1.144(4) . ? N20 C5 1.154(4) . ? N21 C6 1.150(4) 2_655 ? N22 C7 1.156(4) . ? N23 C8 1.153(4) . ? N23 Mn4 2.413(3) 1_556 ? N24 C9 1.147(5) . ? N25 C10 1.159(4) 2_664 ? N26 C11 1.160(4) . ? N27 C12 1.134(4) . ? N28 C13 1.159(5) . ? N29 C14 1.149(4) . ? N30 C15 1.162(4) . ? N31 C16 1.148(5) . ? N32 C17 1.148(4) . ? N33 C18 1.149(4) 2_765 ? O1 C19 1.326(4) . ? O2 C35 1.323(4) . ? O3 C38 1.334(4) . ? O4 C54 1.334(4) . ? O5 C57 1.328(4) . ? O6 C73 1.331(4) . ? O7 C76 1.317(4) . ? O8 C92 1.322(4) . ? O9 C95 1.321(4) . ? O10 C111 1.325(4) . ? O11 C114 1.318(4) . ? O12 C130 1.328(4) . ? C6 N21 1.150(4) 3_664 ? C10 N25 1.159(4) 3_565 ? C18 N33 1.149(4) 3_674 ? C19 C20 1.404(5) . ? C19 C24 1.411(5) . ? C20 C21 1.377(5) . ? C20 H1 0.9500 . ? C21 C22 1.402(5) . ? C21 H2 0.9500 . ? C22 C23 1.359(5) . ? C23 C24 1.413(5) . ? C23 H3 0.9500 . ? C24 C25 1.439(5) . ? C25 H4 0.9500 . ? C26 C27 1.537(5) . ? C26 H5C 0.9900 . ? C26 H6D 0.9900 . ? C27 C37 1.526(5) . ? C27 C36 1.532(5) . ? C27 C28 1.538(5) . ? C28 H7A 0.9900 . ? C28 H8B 0.9900 . ? C29 C30 1.444(5) . ? C29 H9 0.9500 . ? C30 C31 1.407(5) . ? C30 C35 1.408(5) . ? C31 C32 1.373(5) . ? C31 H10 0.9500 . ? C32 C33 1.383(5) . ? C33 C34 1.379(5) . ? C33 H11 0.9500 . ? C34 C35 1.409(5) . ? C34 H12 0.9500 . ? C36 H13A 0.9800 . ? C36 H14B 0.9800 . ? C36 H15C 0.9800 . ? C37 H16A 0.9800 . ? C37 H17B 0.9800 . ? C37 H18C 0.9800 . ? C38 C43 1.391(5) . ? C38 C39 1.421(5) . ? C39 C40 1.380(5) . ? C39 H19 0.9500 . ? C40 C41 1.390(5) . ? C40 H20 0.9500 . ? C41 C42 1.363(5) . ? C42 C43 1.407(5) . ? C42 H21 0.9500 . ? C43 C44 1.454(5) . ? C44 H22 0.9500 . ? C45 C46 1.530(5) . ? C45 H23A 0.9900 . ? C45 H24B 0.9900 . ? C46 C47 1.527(5) . ? C46 C56 1.538(5) . ? C46 C55 1.542(5) . ? C47 H25A 0.9900 . ? C47 H26B 0.9900 . ? C48 C49 1.443(5) . ? C48 H27 0.9500 . ? C49 C54 1.412(5) . ? C49 C50 1.414(5) . ? C50 C51 1.371(5) . ? C50 H28 0.9500 . ? C51 C52 1.382(5) . ? C52 C53 1.380(5) . ? C52 H29 0.9500 . ? C53 C54 1.400(5) . ? C53 H30 0.9500 . ? C55 H31A 0.9800 . ? C55 H32B 0.9800 . ? C55 H33C 0.9800 . ? C56 H34A 0.9800 . ? C56 H35B 0.9800 . ? C56 H36C 0.9800 . ? C57 C58 1.417(5) . ? C57 C62 1.418(5) . ? C58 C59 1.367(5) . ? C58 H37 0.9500 . ? C59 C60 1.387(5) . ? C59 H38 0.9500 . ? C60 C61 1.366(5) . ? C61 C62 1.409(5) . ? C61 H39 0.9500 . ? C62 C63 1.445(5) . ? C63 H40 0.9500 . ? C64 C65 1.524(5) . ? C64 H41A 0.9900 . ? C64 H42B 0.9900 . ? C65 C75 1.531(5) . ? C65 C66 1.533(5) . ? C65 C74 1.551(5) . ? C66 H43A 0.9900 . ? C66 H44B 0.9900 . ? C67 C68 1.445(5) . ? C67 H45 0.9500 . ? C68 C69 1.407(5) . ? C68 C73 1.407(5) . ? C69 C70 1.372(5) . ? C69 H46 0.9500 . ? C70 C71 1.396(5) . ? C71 C72 1.373(5) . ? C71 H47 0.9500 . ? C72 C73 1.405(5) . ? C72 H48 0.9500 . ? C74 H49A 0.9800 . ? C74 H50B 0.9800 . ? C74 H51C 0.9800 . ? C75 H52A 0.9800 . ? C75 H53B 0.9800 . ? C75 H54C 0.9800 . ? C76 C81 1.407(5) . ? C76 C77 1.413(5) . ? C77 C78 1.367(5) . ? C77 H55 0.9500 . ? C78 C79 1.389(5) . ? C78 H56 0.9500 . ? C79 C80 1.357(5) . ? C80 C81 1.408(5) . ? C80 H57 0.9500 . ? C81 C82 1.459(5) . ? C82 H58 0.9500 . ? C83 C84 1.528(5) . ? C83 H59A 0.9900 . ? C83 H60B 0.9900 . ? C84 C85 1.523(5) . ? C84 C94 1.529(5) . ? C84 C93 1.543(5) . ? C85 H61A 0.9900 . ? C85 H62B 0.9900 . ? C86 C87 1.448(5) . ? C86 H63 0.9500 . ? C87 C88 1.404(5) . ? C87 C92 1.411(5) . ? C88 C89 1.380(5) . ? C88 H64 0.9500 . ? C89 C90 1.380(5) . ? C90 C91 1.374(5) . ? C90 H65 0.9500 . ? C91 C92 1.405(5) . ? C91 H66 0.9500 . ? C93 H67A 0.9800 . ? C93 H68B 0.9800 . ? C93 H69C 0.9800 . ? C94 H70A 0.9800 . ? C94 H71B 0.9800 . ? C94 H72C 0.9800 . ? C95 C100 1.405(5) . ? C95 C96 1.413(5) . ? C96 C97 1.376(5) . ? C96 H73 0.9500 . ? C97 C98 1.392(5) . ? C97 H74 0.9500 . ? C98 C99 1.365(5) . ? C99 C100 1.408(5) . ? C99 H75 0.9500 . ? C100 C101 1.447(5) . ? C101 H76 0.9500 . ? C102 C103 1.533(5) . ? C102 H77A 0.9900 . ? C102 H78B 0.9900 . ? C103 C113 1.527(5) . ? C103 C104 1.537(5) . ? C103 C112 1.538(5) . ? C104 H79C 0.9900 . ? C104 H80D 0.9900 . ? C105 C106 1.438(5) . ? C105 H81 0.9500 . ? C106 C107 1.404(5) . ? C106 C111 1.412(5) . ? C107 C108 1.376(5) . ? C107 H82 0.9500 . ? C108 C109 1.395(5) . ? C109 C110 1.370(5) . ? C109 H83 0.9500 . ? C110 C111 1.408(5) . ? C110 H84 0.9500 . ? C112 H85A 0.9800 . ? C112 H86B 0.9800 . ? C112 H87C 0.9800 . ? C113 H88D 0.9800 . ? C113 H89E 0.9800 . ? C113 H90F 0.9800 . ? C114 C119 1.408(5) . ? C114 C115 1.417(5) . ? C115 C116 1.365(5) . ? C115 H91 0.9500 . ? C116 C117 1.397(5) . ? C116 H92 0.9500 . ? C117 C118 1.371(5) . ? C118 C119 1.413(5) . ? C118 H93 0.9500 . ? C119 C120 1.443(5) . ? C120 H94 0.9500 . ? C121 C122 1.537(5) . ? C121 H95A 0.9900 . ? C121 H96B 0.9900 . ? C122 C123 1.530(5) . ? C122 C131 1.531(5) . ? C122 C132 1.533(5) . ? C123 H97C 0.9900 . ? C123 H98D 0.9900 . ? C124 C125 1.449(5) . ? C124 H99 0.9500 . ? C125 C126 1.409(5) . ? C125 C130 1.409(5) . ? C126 C127 1.379(5) . ? C126 H100 0.9500 . ? C127 C128 1.384(6) . ? C128 C129 1.371(6) . ? C128 H101 0.9500 . ? C129 C130 1.411(5) . ? C129 H102 0.9500 . ? C131 H103 0.9800 . ? C131 H104 0.9800 . ? C131 H105 0.9800 . ? C132 H106 0.9800 . ? C132 H107 0.9800 . ? C132 H108 0.9800 . ? N34 C137 1.512(4) . ? N34 C135 1.512(4) . ? N34 C133 1.516(4) . ? N34 C139 1.533(4) . ? C133 C134 1.508(5) . ? C133 H109 0.9900 . ? C133 H110 0.9900 . ? C134 H111 0.9800 . ? C134 H112 0.9800 . ? C134 H113 0.9800 . ? C135 C136 1.534(5) . ? C135 H114 0.9900 . ? C135 H115 0.9900 . ? C136 H116 0.9800 . ? C136 H117 0.9800 . ? C136 H118 0.9800 . ? C137 C138 1.518(5) . ? C137 H119 0.9900 . ? C137 H120 0.9900 . ? C138 H121 0.9800 . ? C138 H122 0.9800 . ? C138 H123 0.9800 . ? C139 C140 1.515(5) . ? C139 H124 0.9900 . ? C139 H125 0.9900 . ? C140 H126 0.9800 . ? C140 H127 0.9800 . ? C140 H128 0.9800 . ? N35 C147 1.494(5) . ? N35 C145 1.514(5) . ? N35 C143 1.521(5) . ? N35 C141 1.528(5) . ? C141 C142 1.504(6) . ? C141 H129 0.9900 . ? C141 H130 0.9900 . ? C142 H131 0.9800 . ? C142 H132 0.9800 . ? C142 H133 0.9800 . ? C143 C144 1.514(6) . ? C143 H134 0.9900 . ? C143 H135 0.9900 . ? C144 H136 0.9800 . ? C144 H137 0.9800 . ? C144 H138 0.9800 . ? C145 C146 1.516(5) . ? C145 H139 0.9900 . ? C145 H140 0.9900 . ? C146 H141 0.9800 . ? C146 H142 0.9800 . ? C146 H143 0.9800 . ? C147 C148 1.517(6) . ? C147 H144 0.9900 . ? C147 H145 0.9900 . ? C148 H146 0.9800 . ? C148 H147 0.9800 . ? C148 H148 0.9800 . ? N36 C155 1.502(5) . ? N36 C153 1.502(5) . ? N36 C151 1.519(5) . ? N36 C149 1.526(5) . ? C149 C150 1.510(6) . ? C149 H149 0.9900 . ? C149 H150 0.9900 . ? C150 H151 0.9800 . ? C150 H152 0.9800 . ? C150 H153 0.9800 . ? C151 C152 1.492(6) . ? C151 H154 0.9900 . ? C151 H155 0.9900 . ? C152 H156 0.9800 . ? C152 H157 0.9800 . ? C152 H158 0.9800 . ? C153 C154 1.517(6) . ? C153 H159 0.9900 . ? C153 H160 0.9900 . ? C154 H161 0.9800 . ? C154 H162 0.9800 . ? C154 H163 0.9800 . ? C155 C156 1.524(6) . ? C155 H164 0.9900 . ? C155 H165 0.9900 . ? C156 H166 0.9800 . ? C156 H167 0.9800 . ? C156 H168 0.9800 . ? O13 C157 1.388(5) . ? O13 H169 0.8400 . ? C157 H170 0.9800 . ? C157 H171 0.9800 . ? C157 H172 0.9800 . ? O14 C158 1.386(5) . ? O14 H173 0.8400 . ? C158 H174 0.9800 . ? C158 H175 0.9800 . ? C158 H176 0.9800 . ? O15 C159 1.409(5) . ? O15 H177 0.8400 . ? C159 H178 0.9800 . ? C159 H179 0.9800 . ? C159 H180 0.9800 . ? O16 C160 1.359(5) . ? O16 H181 0.8400 . ? C160 H182 0.9800 . ? C160 H183 0.9800 . ? C160 H184 0.9800 . ? O17 C161 1.311(6) . ? O17 H185 0.8400 . ? C161 H186 0.9800 . ? C161 H187 0.9800 . ? C161 H188 0.9800 . ? O18 C162 1.370(5) . ? O18 H189 0.8400 . ? C162 H190 0.9800 . ? C162 H191 0.9800 . ? C162 H192 0.9800 . ? O19 C163 1.391(5) . ? O19 H193 0.8400 . ? C163 H194 0.9800 . ? C163 H195 0.9800 . ? C163 H196 0.9800 . ? O20 C164 1.411(5) . ? O20 H197 0.8400 . ? C164 H198 0.9800 . ? C164 H199 0.9800 . ? C164 H200 0.9800 . ? O21 C165 1.391(5) . ? O21 H201 0.8400 . ? C165 H202 0.9800 . ? C165 H203 0.9800 . ? C165 H204 0.9800 . ? O22 C166 1.337(5) . ? O22 H205 0.8400 . ? C166 H206 0.9800 . ? C166 H207 0.9800 . ? C166 H208 0.9800 . ? O23A C167 1.384(8) . ? O23A H209 0.8400 . ? C167 H210 0.9800 . ? C167 H211 0.9800 . ? C167 H212 0.9800 . ? C168 H214 0.9800 . ? C168 H215 0.9800 . ? C168 H216 0.9800 . ? O24A C169 1.293(8) . ? O24A H217 0.8400 . ? C169 H218 0.9800 . ? C169 H219 0.9800 . ? C169 H220 0.9800 . ? C170 H222 0.9800 . ? C170 H223 0.9800 . ? C170 H224 0.9800 . ? 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_3 _geom_angle_publ_flag O1 Mn1 O2 88.49(10) . . ? O1 Mn1 N2 173.92(12) . . ? O2 Mn1 N2 89.23(11) . . ? O1 Mn1 N1 90.14(11) . . ? O2 Mn1 N1 177.26(12) . . ? N2 Mn1 N1 91.90(12) . . ? O1 Mn1 N16 97.26(11) . . ? O2 Mn1 N16 95.49(10) . . ? N2 Mn1 N16 88.57(11) . . ? N1 Mn1 N16 87.04(11) . . ? O1 Mn1 N33 87.49(10) . . ? O2 Mn1 N33 90.61(10) . . ? N2 Mn1 N33 86.91(11) . . ? N1 Mn1 N33 86.95(11) . . ? N16 Mn1 N33 172.35(10) . . ? O3 Mn2 O4 87.57(10) . . ? O3 Mn2 N4 175.31(12) . . ? O4 Mn2 N4 88.80(11) . . ? O3 Mn2 N3 90.75(11) . . ? O4 Mn2 N3 176.48(12) . . ? N4 Mn2 N3 92.72(12) . . ? O3 Mn2 N17 94.59(11) . . ? O4 Mn2 N17 96.56(10) . . ? N4 Mn2 N17 88.77(11) . . ? N3 Mn2 N17 86.65(11) . . ? O3 Mn2 N32 88.16(10) . . ? O4 Mn2 N32 91.13(10) . . ? N4 Mn2 N32 88.94(11) . . ? N3 Mn2 N32 85.73(11) . . ? N17 Mn2 N32 171.93(10) . . ? O5 Mn3 O6 88.06(11) . . ? O5 Mn3 N6 173.80(12) . . ? O6 Mn3 N6 88.99(11) . . ? O5 Mn3 N5 90.53(12) . . ? O6 Mn3 N5 177.69(12) . . ? N6 Mn3 N5 92.23(12) . . ? O5 Mn3 N22 97.07(11) . . ? O6 Mn3 N22 95.14(11) . . ? N6 Mn3 N22 88.63(11) . . ? N5 Mn3 N22 86.85(11) . . ? O5 Mn3 N20 87.38(11) . . ? O6 Mn3 N20 91.41(11) . . ? N6 Mn3 N20 87.25(11) . . ? N5 Mn3 N20 86.70(11) . . ? N22 Mn3 N20 172.20(10) . . ? O7 Mn4 O8 88.57(11) . . ? O7 Mn4 N8 174.81(12) . . ? O8 Mn4 N8 89.16(12) . . ? O7 Mn4 N7 90.05(12) . . ? O8 Mn4 N7 176.60(12) . . ? N8 Mn4 N7 91.97(12) . . ? O7 Mn4 N30 96.32(11) . . ? O8 Mn4 N30 96.19(10) . . ? N8 Mn4 N30 88.56(11) . . ? N7 Mn4 N30 87.06(11) . . ? O7 Mn4 N23 87.68(10) . 1_554 ? O8 Mn4 N23 90.23(10) . 1_554 ? N8 Mn4 N23 87.67(11) . 1_554 ? N7 Mn4 N23 86.60(11) . 1_554 ? N30 Mn4 N23 172.51(10) . 1_554 ? O9 Mn5 O10 87.94(11) . . ? O9 Mn5 N10 175.42(12) . . ? O10 Mn5 N10 89.13(12) . . ? O9 Mn5 N9 90.24(12) . . ? O10 Mn5 N9 175.86(12) . . ? N10 Mn5 N9 92.46(12) . . ? O9 Mn5 N26 94.82(11) . . ? O10 Mn5 N26 96.96(11) . . ? N10 Mn5 N26 89.02(12) . . ? N9 Mn5 N26 86.89(11) . . ? O9 Mn5 N21 88.00(11) . . ? O10 Mn5 N21 90.26(10) . . ? N10 Mn5 N21 88.49(12) . . ? N9 Mn5 N21 85.97(11) . . ? N26 Mn5 N21 172.33(11) . . ? O11 Mn6 O12 87.56(11) . . ? O11 Mn6 N12 174.34(12) . . ? O12 Mn6 N12 88.85(12) . . ? O11 Mn6 N11 90.75(12) . . ? O12 Mn6 N11 177.22(12) . . ? N12 Mn6 N11 92.66(12) . . ? O11 Mn6 N29 95.79(11) . . ? O12 Mn6 N29 95.75(10) . . ? N12 Mn6 N29 88.92(11) . . ? N11 Mn6 N29 86.61(11) . . ? O11 Mn6 N25 87.50(11) . . ? O12 Mn6 N25 91.58(10) . . ? N12 Mn6 N25 88.23(11) . . ? N11 Mn6 N25 86.14(11) . . ? N29 Mn6 N25 172.08(10) . . ? C3 Fe1 C4 90.54(15) . . ? C3 Fe1 C5 86.06(15) . . ? C4 Fe1 C5 89.84(15) . . ? C3 Fe1 C6 91.13(15) . . ? C4 Fe1 C6 86.89(15) . . ? C5 Fe1 C6 175.67(15) . . ? C3 Fe1 C1 175.83(15) . . ? C4 Fe1 C1 85.29(15) . . ? C5 Fe1 C1 93.98(14) . . ? C6 Fe1 C1 88.58(14) . . ? C3 Fe1 C2 84.35(15) . . ? C4 Fe1 C2 174.85(15) . . ? C5 Fe1 C2 89.16(14) . . ? C6 Fe1 C2 93.84(14) . . ? C1 Fe1 C2 99.82(14) . . ? C9 Fe2 C12 90.28(15) . . ? C9 Fe2 C10 86.73(14) . . ? C12 Fe2 C10 90.53(15) . . ? C9 Fe2 C8 90.33(14) . . ? C12 Fe2 C8 86.32(15) . . ? C10 Fe2 C8 175.68(15) . . ? C9 Fe2 C11 84.43(15) . . ? C12 Fe2 C11 174.70(15) . . ? C10 Fe2 C11 88.92(14) . . ? C8 Fe2 C11 93.95(14) . . ? C9 Fe2 C7 175.37(15) . . ? C12 Fe2 C7 85.13(15) . . ? C10 Fe2 C7 93.97(14) . . ? C8 Fe2 C7 88.71(14) . . ? C11 Fe2 C7 100.16(14) . . ? C13 Fe3 C16 90.34(15) . . ? C13 Fe3 C15 175.25(15) . . ? C16 Fe3 C15 84.91(15) . . ? C13 Fe3 C18 86.09(15) . . ? C16 Fe3 C18 90.08(14) . . ? C15 Fe3 C18 94.02(14) . . ? C13 Fe3 C17 90.42(14) . . ? C16 Fe3 C17 86.89(15) . . ? C15 Fe3 C17 89.21(14) . . ? C18 Fe3 C17 175.36(15) . . ? C13 Fe3 C14 84.70(15) . . ? C16 Fe3 C14 174.97(15) . . ? C15 Fe3 C14 100.05(14) . . ? C18 Fe3 C14 88.77(14) . . ? C17 Fe3 C14 93.95(14) . . ? C25 N1 C26 117.0(3) . . ? C25 N1 Mn1 121.6(3) . . ? C26 N1 Mn1 121.4(2) . . ? C29 N2 C28 118.0(3) . . ? C29 N2 Mn1 120.8(2) . . ? C28 N2 Mn1 121.1(2) . . ? C44 N3 C45 116.7(3) . . ? C44 N3 Mn2 121.9(2) . . ? C45 N3 Mn2 121.3(2) . . ? C48 N4 C47 117.7(3) . . ? C48 N4 Mn2 121.9(2) . . ? C47 N4 Mn2 120.4(2) . . ? C63 N5 C64 116.9(3) . . ? C63 N5 Mn3 121.9(3) . . ? C64 N5 Mn3 121.2(2) . . ? C67 N6 C66 117.8(3) . . ? C67 N6 Mn3 121.0(3) . . ? C66 N6 Mn3 121.2(2) . . ? C82 N7 C83 117.4(3) . . ? C82 N7 Mn4 121.4(2) . . ? C83 N7 Mn4 121.3(2) . . ? C86 N8 C85 117.6(3) . . ? C86 N8 Mn4 121.4(3) . . ? C85 N8 Mn4 120.9(2) . . ? C101 N9 C102 116.5(3) . . ? C101 N9 Mn5 121.9(3) . . ? C102 N9 Mn5 121.6(2) . . ? C105 N10 C104 117.3(3) . . ? C105 N10 Mn5 121.8(3) . . ? C104 N10 Mn5 120.9(2) . . ? C120 N11 C121 116.4(3) . . ? C120 N11 Mn6 122.1(3) . . ? C121 N11 Mn6 121.5(2) . . ? C124 N12 C123 117.7(3) . . ? C124 N12 Mn6 121.6(3) . . ? C123 N12 Mn6 120.7(2) . . ? C1 N16 Mn1 167.0(3) . . ? C2 N17 Mn2 167.7(3) . . ? C5 N20 Mn3 158.0(3) . . ? C6 N21 Mn5 156.1(3) 2_655 . ? C7 N22 Mn3 166.1(3) . . ? C8 N23 Mn4 157.9(3) . 1_556 ? C10 N25 Mn6 155.8(3) 2_664 . ? C11 N26 Mn5 168.2(3) . . ? C14 N29 Mn6 166.8(3) . . ? C15 N30 Mn4 167.6(3) . . ? C17 N32 Mn2 155.4(3) . . ? C18 N33 Mn1 157.6(3) 2_765 . ? C19 O1 Mn1 124.0(2) . . ? C35 O2 Mn1 123.8(2) . . ? C38 O3 Mn2 124.3(2) . . ? C54 O4 Mn2 123.3(2) . . ? C57 O5 Mn3 124.2(2) . . ? C73 O6 Mn3 123.9(2) . . ? C76 O7 Mn4 124.7(2) . . ? C92 O8 Mn4 124.1(2) . . ? C95 O9 Mn5 125.2(2) . . ? C111 O10 Mn5 123.8(2) . . ? C114 O11 Mn6 124.5(2) . . ? C130 O12 Mn6 123.0(2) . . ? N16 C1 Fe1 173.8(3) . . ? N17 C2 Fe1 173.2(3) . . ? N18 C3 Fe1 177.8(3) . . ? N19 C4 Fe1 178.1(3) . . ? N20 C5 Fe1 173.1(3) . . ? N21 C6 Fe1 173.8(3) 3_664 . ? N22 C7 Fe2 174.4(3) . . ? N23 C8 Fe2 173.2(3) . . ? N24 C9 Fe2 177.6(3) . . ? N25 C10 Fe2 173.9(3) 3_565 . ? N26 C11 Fe2 173.5(3) . . ? N27 C12 Fe2 177.8(4) . . ? N28 C13 Fe3 176.9(3) . . ? N29 C14 Fe3 173.8(3) . . ? N30 C15 Fe3 173.8(3) . . ? N31 C16 Fe3 178.0(3) . . ? N32 C17 Fe3 173.7(3) . . ? N33 C18 Fe3 174.1(3) 3_674 . ? O1 C19 C20 118.7(3) . . ? O1 C19 C24 122.4(3) . . ? C20 C19 C24 118.8(3) . . ? C21 C20 C19 120.9(3) . . ? C21 C20 H1 119.6 . . ? C19 C20 H1 119.6 . . ? C20 C21 C22 119.3(3) . . ? C20 C21 H2 120.4 . . ? C22 C21 H2 120.4 . . ? C23 C22 C21 121.5(3) . . ? C23 C22 Br1 119.0(3) . . ? C21 C22 Br1 119.5(3) . . ? C22 C23 C24 119.7(3) . . ? C22 C23 H3 120.1 . . ? C24 C23 H3 120.1 . . ? C19 C24 C23 119.6(3) . . ? C19 C24 C25 122.2(3) . . ? C23 C24 C25 118.1(3) . . ? N1 C25 C24 126.6(3) . . ? N1 C25 H4 116.7 . . ? C24 C25 H4 116.7 . . ? N1 C26 C27 114.0(3) . . ? N1 C26 H5C 108.8 . . ? C27 C26 H5C 108.8 . . ? N1 C26 H6D 108.8 . . ? C27 C26 H6D 108.8 . . ? H5C C26 H6D 107.6 . . ? C37 C27 C36 111.4(3) . . ? C37 C27 C26 111.0(3) . . ? C36 C27 C26 106.1(3) . . ? C37 C27 C28 110.6(3) . . ? C36 C27 C28 107.0(3) . . ? C26 C27 C28 110.7(3) . . ? N2 C28 C27 113.5(3) . . ? N2 C28 H7A 108.9 . . ? C27 C28 H7A 108.9 . . ? N2 C28 H8B 108.9 . . ? C27 C28 H8B 108.9 . . ? H7A C28 H8B 107.7 . . ? N2 C29 C30 126.0(3) . . ? N2 C29 H9 117.0 . . ? C30 C29 H9 117.0 . . ? C31 C30 C35 120.2(3) . . ? C31 C30 C29 117.4(3) . . ? C35 C30 C29 122.0(3) . . ? C32 C31 C30 119.5(3) . . ? C32 C31 H10 120.3 . . ? C30 C31 H10 120.3 . . ? C31 C32 C33 121.5(3) . . ? C31 C32 Br2 119.1(3) . . ? C33 C32 Br2 119.4(3) . . ? C34 C33 C32 119.4(3) . . ? C34 C33 H11 120.3 . . ? C32 C33 H11 120.3 . . ? C33 C34 C35 121.3(3) . . ? C33 C34 H12 119.3 . . ? C35 C34 H12 119.3 . . ? O2 C35 C30 122.5(3) . . ? O2 C35 C34 119.4(3) . . ? C30 C35 C34 118.0(3) . . ? C27 C36 H13A 109.5 . . ? C27 C36 H14B 109.5 . . ? H13A C36 H14B 109.5 . . ? C27 C36 H15C 109.5 . . ? H13A C36 H15C 109.5 . . ? H14B C36 H15C 109.5 . . ? C27 C37 H16A 109.5 . . ? C27 C37 H17B 109.5 . . ? H16A C37 H17B 109.5 . . ? C27 C37 H18C 109.5 . . ? H16A C37 H18C 109.5 . . ? H17B C37 H18C 109.5 . . ? O3 C38 C43 123.2(3) . . ? O3 C38 C39 117.4(3) . . ? C43 C38 C39 119.2(3) . . ? C40 C39 C38 120.3(3) . . ? C40 C39 H19 119.8 . . ? C38 C39 H19 119.8 . . ? C39 C40 C41 119.6(3) . . ? C39 C40 H20 120.2 . . ? C41 C40 H20 120.2 . . ? C42 C41 C40 120.8(3) . . ? C42 C41 Br3 119.6(3) . . ? C40 C41 Br3 119.6(3) . . ? C41 C42 C43 120.8(3) . . ? C41 C42 H21 119.6 . . ? C43 C42 H21 119.6 . . ? C38 C43 C42 119.2(3) . . ? C38 C43 C44 122.3(3) . . ? C42 C43 C44 118.2(3) . . ? N3 C44 C43 125.9(3) . . ? N3 C44 H22 117.1 . . ? C43 C44 H22 117.1 . . ? N3 C45 C46 114.2(3) . . ? N3 C45 H23A 108.7 . . ? C46 C45 H23A 108.7 . . ? N3 C45 H24B 108.7 . . ? C46 C45 H24B 108.7 . . ? H23A C45 H24B 107.6 . . ? C47 C46 C45 111.5(3) . . ? C47 C46 C56 110.0(3) . . ? C45 C46 C56 110.8(3) . . ? C47 C46 C55 107.0(3) . . ? C45 C46 C55 106.6(3) . . ? C56 C46 C55 110.9(3) . . ? N4 C47 C46 113.7(3) . . ? N4 C47 H25A 108.8 . . ? C46 C47 H25A 108.8 . . ? N4 C47 H26B 108.8 . . ? C46 C47 H26B 108.8 . . ? H25A C47 H26B 107.7 . . ? N4 C48 C49 125.5(3) . . ? N4 C48 H27 117.2 . . ? C49 C48 H27 117.2 . . ? C54 C49 C50 118.9(3) . . ? C54 C49 C48 122.4(3) . . ? C50 C49 C48 118.5(3) . . ? C51 C50 C49 119.9(3) . . ? C51 C50 H28 120.0 . . ? C49 C50 H28 120.0 . . ? C50 C51 C52 121.3(4) . . ? C50 C51 Br4 119.1(3) . . ? C52 C51 Br4 119.6(3) . . ? C53 C52 C51 119.8(4) . . ? C53 C52 H29 120.1 . . ? C51 C52 H29 120.1 . . ? C52 C53 C54 120.7(4) . . ? C52 C53 H30 119.7 . . ? C54 C53 H30 119.7 . . ? O4 C54 C53 119.4(3) . . ? O4 C54 C49 121.3(3) . . ? C53 C54 C49 119.3(3) . . ? C46 C55 H31A 109.5 . . ? C46 C55 H32B 109.5 . . ? H31A C55 H32B 109.5 . . ? C46 C55 H33C 109.5 . . ? H31A C55 H33C 109.5 . . ? H32B C55 H33C 109.5 . . ? C46 C56 H34A 109.5 . . ? C46 C56 H35B 109.5 . . ? H34A C56 H35B 109.5 . . ? C46 C56 H36C 109.5 . . ? H34A C56 H36C 109.5 . . ? H35B C56 H36C 109.5 . . ? O5 C57 C58 119.5(3) . . ? O5 C57 C62 122.2(3) . . ? C58 C57 C62 118.2(3) . . ? C59 C58 C57 120.9(4) . . ? C59 C58 H37 119.6 . . ? C57 C58 H37 119.6 . . ? C58 C59 C60 119.6(4) . . ? C58 C59 H38 120.2 . . ? C60 C59 H38 120.2 . . ? C61 C60 C59 122.1(4) . . ? C61 C60 Br5 118.5(3) . . ? C59 C60 Br5 119.4(3) . . ? C60 C61 C62 119.2(4) . . ? C60 C61 H39 120.4 . . ? C62 C61 H39 120.4 . . ? C61 C62 C57 119.7(3) . . ? C61 C62 C63 117.5(3) . . ? C57 C62 C63 122.5(3) . . ? N5 C63 C62 125.8(4) . . ? N5 C63 H40 117.1 . . ? C62 C63 H40 117.1 . . ? N5 C64 C65 113.7(3) . . ? N5 C64 H41A 108.8 . . ? C65 C64 H41A 108.8 . . ? N5 C64 H42B 108.8 . . ? C65 C64 H42B 108.8 . . ? H41A C64 H42B 107.7 . . ? C64 C65 C75 111.9(3) . . ? C64 C65 C66 111.8(3) . . ? C75 C65 C66 110.6(3) . . ? C64 C65 C74 105.7(3) . . ? C75 C65 C74 110.7(3) . . ? C66 C65 C74 105.9(3) . . ? N6 C66 C65 112.5(3) . . ? N6 C66 H43A 109.1 . . ? C65 C66 H43A 109.1 . . ? N6 C66 H44B 109.1 . . ? C65 C66 H44B 109.1 . . ? H43A C66 H44B 107.8 . . ? N6 C67 C68 126.2(4) . . ? N6 C67 H45 116.9 . . ? C68 C67 H45 116.9 . . ? C69 C68 C73 120.1(3) . . ? C69 C68 C67 117.7(3) . . ? C73 C68 C67 121.9(3) . . ? C70 C69 C68 119.4(3) . . ? C70 C69 H46 120.3 . . ? C68 C69 H46 120.3 . . ? C69 C70 C71 121.4(4) . . ? C69 C70 Br6 119.7(3) . . ? C71 C70 Br6 118.9(3) . . ? C72 C71 C70 119.4(4) . . ? C72 C71 H47 120.3 . . ? C70 C71 H47 120.3 . . ? C71 C72 C73 121.2(3) . . ? C71 C72 H48 119.4 . . ? C73 C72 H48 119.4 . . ? O6 C73 C72 119.7(3) . . ? O6 C73 C68 121.7(3) . . ? C72 C73 C68 118.5(3) . . ? C65 C74 H49A 109.5 . . ? C65 C74 H50B 109.5 . . ? H49A C74 H50B 109.5 . . ? C65 C74 H51C 109.5 . . ? H49A C74 H51C 109.5 . . ? H50B C74 H51C 109.5 . . ? C65 C75 H52A 109.5 . . ? C65 C75 H53B 109.5 . . ? H52A C75 H53B 109.5 . . ? C65 C75 H54C 109.5 . . ? H52A C75 H54C 109.5 . . ? H53B C75 H54C 109.5 . . ? O7 C76 C81 122.6(3) . . ? O7 C76 C77 119.7(3) . . ? C81 C76 C77 117.5(3) . . ? C78 C77 C76 121.0(4) . . ? C78 C77 H55 119.5 . . ? C76 C77 H55 119.5 . . ? C77 C78 C79 120.3(4) . . ? C77 C78 H56 119.8 . . ? C79 C78 H56 119.8 . . ? C80 C79 C78 120.9(4) . . ? C80 C79 Br7 119.1(3) . . ? C78 C79 Br7 119.9(3) . . ? C79 C80 C81 119.6(4) . . ? C79 C80 H57 120.2 . . ? C81 C80 H57 120.2 . . ? C76 C81 C80 120.6(4) . . ? C76 C81 C82 121.7(3) . . ? C80 C81 C82 117.5(3) . . ? N7 C82 C81 126.5(3) . . ? N7 C82 H58 116.8 . . ? C81 C82 H58 116.8 . . ? N7 C83 C84 113.5(3) . . ? N7 C83 H59A 108.9 . . ? C84 C83 H59A 108.9 . . ? N7 C83 H60B 108.9 . . ? C84 C83 H60B 108.9 . . ? H59A C83 H60B 107.7 . . ? C85 C84 C83 111.2(3) . . ? C85 C84 C94 110.4(3) . . ? C83 C84 C94 111.7(3) . . ? C85 C84 C93 106.9(3) . . ? C83 C84 C93 105.8(3) . . ? C94 C84 C93 110.7(3) . . ? N8 C85 C84 113.8(3) . . ? N8 C85 H61A 108.8 . . ? C84 C85 H61A 108.8 . . ? N8 C85 H62B 108.8 . . ? C84 C85 H62B 108.8 . . ? H61A C85 H62B 107.7 . . ? N8 C86 C87 126.0(4) . . ? N8 C86 H63 117.0 . . ? C87 C86 H63 117.0 . . ? C88 C87 C92 120.7(3) . . ? C88 C87 C86 117.3(4) . . ? C92 C87 C86 121.8(4) . . ? C89 C88 C87 119.2(4) . . ? C89 C88 H64 120.4 . . ? C87 C88 H64 120.4 . . ? C88 C89 C90 121.0(4) . . ? C88 C89 Br8 118.6(3) . . ? C90 C89 Br8 120.3(3) . . ? C91 C90 C89 120.1(4) . . ? C91 C90 H65 120.0 . . ? C89 C90 H65 120.0 . . ? C90 C91 C92 121.4(4) . . ? C90 C91 H66 119.3 . . ? C92 C91 H66 119.3 . . ? O8 C92 C91 119.7(3) . . ? O8 C92 C87 122.6(3) . . ? C91 C92 C87 117.6(4) . . ? C84 C93 H67A 109.5 . . ? C84 C93 H68B 109.5 . . ? H67A C93 H68B 109.5 . . ? C84 C93 H69C 109.5 . . ? H67A C93 H69C 109.5 . . ? H68B C93 H69C 109.5 . . ? C84 C94 H70A 109.5 . . ? C84 C94 H71B 109.5 . . ? H70A C94 H71B 109.5 . . ? C84 C94 H72C 109.5 . . ? H70A C94 H72C 109.5 . . ? H71B C94 H72C 109.5 . . ? O9 C95 C100 122.6(3) . . ? O9 C95 C96 118.6(3) . . ? C100 C95 C96 118.7(3) . . ? C97 C96 C95 120.6(4) . . ? C97 C96 H73 119.7 . . ? C95 C96 H73 119.7 . . ? C96 C97 C98 119.8(4) . . ? C96 C97 H74 120.1 . . ? C98 C97 H74 120.1 . . ? C99 C98 C97 121.1(4) . . ? C99 C98 Br9 119.5(3) . . ? C97 C98 Br9 119.4(3) . . ? C98 C99 C100 120.1(4) . . ? C98 C99 H75 120.0 . . ? C100 C99 H75 120.0 . . ? C95 C100 C99 119.6(3) . . ? C95 C100 C101 122.4(3) . . ? C99 C100 C101 117.7(3) . . ? N9 C101 C100 125.9(3) . . ? N9 C101 H76 117.0 . . ? C100 C101 H76 117.0 . . ? N9 C102 C103 113.8(3) . . ? N9 C102 H77A 108.8 . . ? C103 C102 H77A 108.8 . . ? N9 C102 H78B 108.8 . . ? C103 C102 H78B 108.8 . . ? H77A C102 H78B 107.7 . . ? C113 C103 C102 111.2(3) . . ? C113 C103 C104 109.8(3) . . ? C102 C103 C104 111.5(3) . . ? C113 C103 C112 111.0(3) . . ? C102 C103 C112 106.5(3) . . ? C104 C103 C112 106.7(3) . . ? N10 C104 C103 113.3(3) . . ? N10 C104 H79C 108.9 . . ? C103 C104 H79C 108.9 . . ? N10 C104 H80D 108.9 . . ? C103 C104 H80D 108.9 . . ? H79C C104 H80D 107.7 . . ? N10 C105 C106 125.8(4) . . ? N10 C105 H81 117.1 . . ? C106 C105 H81 117.1 . . ? C107 C106 C111 120.4(3) . . ? C107 C106 C105 117.4(3) . . ? C111 C106 C105 121.9(3) . . ? C108 C107 C106 119.0(3) . . ? C108 C107 H82 120.5 . . ? C106 C107 H82 120.5 . . ? C107 C108 C109 121.6(3) . . ? C107 C108 Br10 119.4(3) . . ? C109 C108 Br10 119.0(3) . . ? C110 C109 C108 119.3(3) . . ? C110 C109 H83 120.3 . . ? C108 C109 H83 120.3 . . ? C109 C110 C111 121.4(4) . . ? C109 C110 H84 119.3 . . ? C111 C110 H84 119.3 . . ? O10 C111 C110 119.4(3) . . ? O10 C111 C106 122.4(3) . . ? C110 C111 C106 118.2(3) . . ? C103 C112 H85A 109.5 . . ? C103 C112 H86B 109.5 . . ? H85A C112 H86B 109.5 . . ? C103 C112 H87C 109.5 . . ? H85A C112 H87C 109.5 . . ? H86B C112 H87C 109.5 . . ? C103 C113 H88D 109.5 . . ? C103 C113 H89E 109.5 . . ? H88D C113 H89E 109.5 . . ? C103 C113 H90F 109.5 . . ? H88D C113 H90F 109.5 . . ? H89E C113 H90F 109.5 . . ? O11 C114 C119 123.1(3) . . ? O11 C114 C115 118.5(3) . . ? C119 C114 C115 118.3(3) . . ? C116 C115 C114 121.4(3) . . ? C116 C115 H91 119.3 . . ? C114 C115 H91 119.3 . . ? C115 C116 C117 119.6(4) . . ? C115 C116 H92 120.2 . . ? C117 C116 H92 120.2 . . ? C118 C117 C116 121.1(4) . . ? C118 C117 Br11 119.2(3) . . ? C116 C117 Br11 119.7(3) . . ? C117 C118 C119 119.9(3) . . ? C117 C118 H93 120.1 . . ? C119 C118 H93 120.1 . . ? C114 C119 C118 119.6(3) . . ? C114 C119 C120 122.5(3) . . ? C118 C119 C120 117.6(3) . . ? N11 C120 C119 125.5(3) . . ? N11 C120 H94 117.2 . . ? C119 C120 H94 117.2 . . ? N11 C121 C122 114.1(3) . . ? N11 C121 H95A 108.7 . . ? C122 C121 H95A 108.7 . . ? N11 C121 H96B 108.7 . . ? C122 C121 H96B 108.7 . . ? H95A C121 H96B 107.6 . . ? C123 C122 C131 107.2(3) . . ? C123 C122 C132 110.3(3) . . ? C131 C122 C132 110.9(3) . . ? C123 C122 C121 111.5(3) . . ? C131 C122 C121 106.3(3) . . ? C132 C122 C121 110.6(3) . . ? N12 C123 C122 113.4(3) . . ? N12 C123 H97C 108.9 . . ? C122 C123 H97C 108.9 . . ? N12 C123 H98D 108.9 . . ? C122 C123 H98D 108.9 . . ? H97C C123 H98D 107.7 . . ? N12 C124 C125 125.4(4) . . ? N12 C124 H99 117.3 . . ? C125 C124 H99 117.3 . . ? C126 C125 C130 120.1(3) . . ? C126 C125 C124 117.7(4) . . ? C130 C125 C124 122.0(3) . . ? C127 C126 C125 119.1(4) . . ? C127 C126 H100 120.5 . . ? C125 C126 H100 120.5 . . ? C126 C127 C128 121.5(4) . . ? C126 C127 Br12 119.3(3) . . ? C128 C127 Br12 119.1(3) . . ? C129 C128 C127 119.9(4) . . ? C129 C128 H101 120.1 . . ? C127 C128 H101 120.1 . . ? C128 C129 C130 120.9(4) . . ? C128 C129 H102 119.5 . . ? C130 C129 H102 119.5 . . ? O12 C130 C125 121.9(3) . . ? O12 C130 C129 119.6(4) . . ? C125 C130 C129 118.4(4) . . ? C122 C131 H103 109.5 . . ? C122 C131 H104 109.5 . . ? H103 C131 H104 109.5 . . ? C122 C131 H105 109.5 . . ? H103 C131 H105 109.5 . . ? H104 C131 H105 109.5 . . ? C122 C132 H106 109.5 . . ? C122 C132 H107 109.5 . . ? H106 C132 H107 109.5 . . ? C122 C132 H108 109.5 . . ? H106 C132 H108 109.5 . . ? H107 C132 H108 109.5 . . ? C137 N34 C135 111.7(3) . . ? C137 N34 C133 105.0(3) . . ? C135 N34 C133 112.1(3) . . ? C137 N34 C139 110.6(3) . . ? C135 N34 C139 106.4(3) . . ? C133 N34 C139 111.1(3) . . ? C134 C133 N34 115.3(3) . . ? C134 C133 H109 108.4 . . ? N34 C133 H109 108.4 . . ? C134 C133 H110 108.4 . . ? N34 C133 H110 108.4 . . ? H109 C133 H110 107.5 . . ? C133 C134 H111 109.5 . . ? C133 C134 H112 109.5 . . ? H111 C134 H112 109.5 . . ? C133 C134 H113 109.5 . . ? H111 C134 H113 109.5 . . ? H112 C134 H113 109.5 . . ? N34 C135 C136 115.6(3) . . ? N34 C135 H114 108.4 . . ? C136 C135 H114 108.4 . . ? N34 C135 H115 108.4 . . ? C136 C135 H115 108.4 . . ? H114 C135 H115 107.4 . . ? C135 C136 H116 109.5 . . ? C135 C136 H117 109.5 . . ? H116 C136 H117 109.5 . . ? C135 C136 H118 109.5 . . ? H116 C136 H118 109.5 . . ? H117 C136 H118 109.5 . . ? N34 C137 C138 115.3(3) . . ? N34 C137 H119 108.4 . . ? C138 C137 H119 108.4 . . ? N34 C137 H120 108.4 . . ? C138 C137 H120 108.4 . . ? H119 C137 H120 107.5 . . ? C137 C138 H121 109.5 . . ? C137 C138 H122 109.5 . . ? H121 C138 H122 109.5 . . ? C137 C138 H123 109.5 . . ? H121 C138 H123 109.5 . . ? H122 C138 H123 109.5 . . ? C140 C139 N34 116.0(3) . . ? C140 C139 H124 108.3 . . ? N34 C139 H124 108.3 . . ? C140 C139 H125 108.3 . . ? N34 C139 H125 108.3 . . ? H124 C139 H125 107.4 . . ? C139 C140 H126 109.5 . . ? C139 C140 H127 109.5 . . ? H126 C140 H127 109.5 . . ? C139 C140 H128 109.5 . . ? H126 C140 H128 109.5 . . ? H127 C140 H128 109.5 . . ? C147 N35 C145 111.7(3) . . ? C147 N35 C143 106.7(3) . . ? C145 N35 C143 111.0(3) . . ? C147 N35 C141 111.2(3) . . ? C145 N35 C141 105.0(3) . . ? C143 N35 C141 111.3(3) . . ? C142 C141 N35 115.8(4) . . ? C142 C141 H129 108.3 . . ? N35 C141 H129 108.3 . . ? C142 C141 H130 108.3 . . ? N35 C141 H130 108.3 . . ? H129 C141 H130 107.4 . . ? C141 C142 H131 109.5 . . ? C141 C142 H132 109.5 . . ? H131 C142 H132 109.5 . . ? C141 C142 H133 109.5 . . ? H131 C142 H133 109.5 . . ? H132 C142 H133 109.5 . . ? C144 C143 N35 115.9(4) . . ? C144 C143 H134 108.3 . . ? N35 C143 H134 108.3 . . ? C144 C143 H135 108.3 . . ? N35 C143 H135 108.3 . . ? H134 C143 H135 107.4 . . ? C143 C144 H136 109.5 . . ? C143 C144 H137 109.5 . . ? H136 C144 H137 109.5 . . ? C143 C144 H138 109.5 . . ? H136 C144 H138 109.5 . . ? H137 C144 H138 109.5 . . ? N35 C145 C146 115.0(3) . . ? N35 C145 H139 108.5 . . ? C146 C145 H139 108.5 . . ? N35 C145 H140 108.5 . . ? C146 C145 H140 108.5 . . ? H139 C145 H140 107.5 . . ? C145 C146 H141 109.5 . . ? C145 C146 H142 109.5 . . ? H141 C146 H142 109.5 . . ? C145 C146 H143 109.5 . . ? H141 C146 H143 109.5 . . ? H142 C146 H143 109.5 . . ? N35 C147 C148 115.7(3) . . ? N35 C147 H144 108.4 . . ? C148 C147 H144 108.4 . . ? N35 C147 H145 108.4 . . ? C148 C147 H145 108.4 . . ? H144 C147 H145 107.4 . . ? C147 C148 H146 109.5 . . ? C147 C148 H147 109.5 . . ? H146 C148 H147 109.5 . . ? C147 C148 H148 109.5 . . ? H146 C148 H148 109.5 . . ? H147 C148 H148 109.5 . . ? C155 N36 C153 111.6(3) . . ? C155 N36 C151 106.0(3) . . ? C153 N36 C151 111.4(3) . . ? C155 N36 C149 110.4(3) . . ? C153 N36 C149 106.2(3) . . ? C151 N36 C149 111.3(3) . . ? C150 C149 N36 116.2(4) . . ? C150 C149 H149 108.2 . . ? N36 C149 H149 108.2 . . ? C150 C149 H150 108.2 . . ? N36 C149 H150 108.2 . . ? H149 C149 H150 107.4 . . ? C149 C150 H151 109.5 . . ? C149 C150 H152 109.5 . . ? H151 C150 H152 109.5 . . ? C149 C150 H153 109.5 . . ? H151 C150 H153 109.5 . . ? H152 C150 H153 109.5 . . ? C152 C151 N36 116.5(4) . . ? C152 C151 H154 108.2 . . ? N36 C151 H154 108.2 . . ? C152 C151 H155 108.2 . . ? N36 C151 H155 108.2 . . ? H154 C151 H155 107.3 . . ? C151 C152 H156 109.5 . . ? C151 C152 H157 109.5 . . ? H156 C152 H157 109.5 . . ? C151 C152 H158 109.5 . . ? H156 C152 H158 109.5 . . ? H157 C152 H158 109.5 . . ? N36 C153 C154 115.4(3) . . ? N36 C153 H159 108.4 . . ? C154 C153 H159 108.4 . . ? N36 C153 H160 108.4 . . ? C154 C153 H160 108.4 . . ? H159 C153 H160 107.5 . . ? C153 C154 H161 109.5 . . ? C153 C154 H162 109.5 . . ? H161 C154 H162 109.5 . . ? C153 C154 H163 109.5 . . ? H161 C154 H163 109.5 . . ? H162 C154 H163 109.5 . . ? N36 C155 C156 115.8(3) . . ? N36 C155 H164 108.3 . . ? C156 C155 H164 108.3 . . ? N36 C155 H165 108.3 . . ? C156 C155 H165 108.3 . . ? H164 C155 H165 107.4 . . ? C155 C156 H166 109.5 . . ? C155 C156 H167 109.5 . . ? H166 C156 H167 109.5 . . ? C155 C156 H168 109.5 . . ? H166 C156 H168 109.5 . . ? H167 C156 H168 109.5 . . ? C157 O13 H169 109.5 . . ? O13 C157 H170 109.5 . . ? O13 C157 H171 109.5 . . ? H170 C157 H171 109.5 . . ? O13 C157 H172 109.5 . . ? H170 C157 H172 109.5 . . ? H171 C157 H172 109.5 . . ? C158 O14 H173 109.5 . . ? O14 C158 H174 109.5 . . ? O14 C158 H175 109.5 . . ? H174 C158 H175 109.5 . . ? O14 C158 H176 109.5 . . ? H174 C158 H176 109.5 . . ? H175 C158 H176 109.5 . . ? C159 O15 H177 109.5 . . ? O15 C159 H178 109.5 . . ? O15 C159 H179 109.5 . . ? H178 C159 H179 109.5 . . ? O15 C159 H180 109.5 . . ? H178 C159 H180 109.5 . . ? H179 C159 H180 109.5 . . ? C160 O16 H181 109.5 . . ? O16 C160 H182 109.5 . . ? O16 C160 H183 109.5 . . ? H182 C160 H183 109.5 . . ? O16 C160 H184 109.5 . . ? H182 C160 H184 109.5 . . ? H183 C160 H184 109.5 . . ? C161 O17 H185 109.5 . . ? O17 C161 H186 109.5 . . ? O17 C161 H187 109.5 . . ? H186 C161 H187 109.5 . . ? O17 C161 H188 109.5 . . ? H186 C161 H188 109.5 . . ? H187 C161 H188 109.5 . . ? C162 O18 H189 109.5 . . ? O18 C162 H190 109.5 . . ? O18 C162 H191 109.5 . . ? H190 C162 H191 109.5 . . ? O18 C162 H192 109.5 . . ? H190 C162 H192 109.5 . . ? H191 C162 H192 109.5 . . ? C163 O19 H193 109.5 . . ? O19 C163 H194 109.5 . . ? O19 C163 H195 109.5 . . ? H194 C163 H195 109.5 . . ? O19 C163 H196 109.5 . . ? H194 C163 H196 109.5 . . ? H195 C163 H196 109.5 . . ? C164 O20 H197 109.5 . . ? O20 C164 H198 109.5 . . ? O20 C164 H199 109.5 . . ? H198 C164 H199 109.5 . . ? O20 C164 H200 109.5 . . ? H198 C164 H200 109.5 . . ? H199 C164 H200 109.5 . . ? C165 O21 H201 109.5 . . ? O21 C165 H202 109.5 . . ? O21 C165 H203 109.5 . . ? H202 C165 H203 109.5 . . ? O21 C165 H204 109.5 . . ? H202 C165 H204 109.5 . . ? H203 C165 H204 109.5 . . ? C166 O22 H205 109.5 . . ? O22 C166 H206 109.5 . . ? O22 C166 H207 109.5 . . ? H206 C166 H207 109.5 . . ? O22 C166 H208 109.5 . . ? H206 C166 H208 109.5 . . ? H207 C166 H208 109.5 . . ? H214 C168 H215 109.5 . . ? H214 C168 H216 109.5 . . ? H215 C168 H216 109.5 . . ? H222 C170 H223 109.5 . . ? H222 C170 H224 109.5 . . ? H223 C170 H224 109.5 . . ? 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 O1 Mn1 N1 C25 -24.7(3) . . . . ? O2 Mn1 N1 C25 35(2) . . . . ? N2 Mn1 N1 C25 149.6(3) . . . . ? N16 Mn1 N1 C25 -121.9(3) . . . . ? N33 Mn1 N1 C25 62.8(3) . . . . ? O1 Mn1 N1 C26 154.1(3) . . . . ? O2 Mn1 N1 C26 -146(2) . . . . ? N2 Mn1 N1 C26 -31.7(3) . . . . ? N16 Mn1 N1 C26 56.8(3) . . . . ? N33 Mn1 N1 C26 -118.5(3) . . . . ? O1 Mn1 N2 C29 -34.6(12) . . . . ? O2 Mn1 N2 C29 33.3(3) . . . . ? N1 Mn1 N2 C29 -144.2(3) . . . . ? N16 Mn1 N2 C29 128.8(3) . . . . ? N33 Mn1 N2 C29 -57.3(3) . . . . ? O1 Mn1 N2 C28 142.8(10) . . . . ? O2 Mn1 N2 C28 -149.3(3) . . . . ? N1 Mn1 N2 C28 33.2(3) . . . . ? N16 Mn1 N2 C28 -53.8(3) . . . . ? N33 Mn1 N2 C28 120.0(3) . . . . ? O3 Mn2 N3 C44 -24.6(3) . . . . ? O4 Mn2 N3 C44 37(2) . . . . ? N4 Mn2 N3 C44 152.3(3) . . . . ? N17 Mn2 N3 C44 -119.1(3) . . . . ? N32 Mn2 N3 C44 63.5(3) . . . . ? O3 Mn2 N3 C45 152.8(3) . . . . ? O4 Mn2 N3 C45 -145.9(18) . . . . ? N4 Mn2 N3 C45 -30.4(3) . . . . ? N17 Mn2 N3 C45 58.2(3) . . . . ? N32 Mn2 N3 C45 -119.1(3) . . . . ? O3 Mn2 N4 C48 -8.6(15) . . . . ? O4 Mn2 N4 C48 30.7(3) . . . . ? N3 Mn2 N4 C48 -146.1(3) . . . . ? N17 Mn2 N4 C48 127.3(3) . . . . ? N32 Mn2 N4 C48 -60.4(3) . . . . ? O3 Mn2 N4 C47 169.4(12) . . . . ? O4 Mn2 N4 C47 -151.2(3) . . . . ? N3 Mn2 N4 C47 31.9(3) . . . . ? N17 Mn2 N4 C47 -54.7(3) . . . . ? N32 Mn2 N4 C47 117.6(3) . . . . ? O5 Mn3 N5 C63 -24.6(3) . . . . ? O6 Mn3 N5 C63 28(3) . . . . ? N6 Mn3 N5 C63 149.9(3) . . . . ? N22 Mn3 N5 C63 -121.6(3) . . . . ? N20 Mn3 N5 C63 62.8(3) . . . . ? O5 Mn3 N5 C64 154.2(3) . . . . ? O6 Mn3 N5 C64 -153(3) . . . . ? N6 Mn3 N5 C64 -31.4(3) . . . . ? N22 Mn3 N5 C64 57.1(3) . . . . ? N20 Mn3 N5 C64 -118.5(3) . . . . ? O5 Mn3 N6 C67 -29.3(12) . . . . ? O6 Mn3 N6 C67 32.3(3) . . . . ? N5 Mn3 N6 C67 -145.7(3) . . . . ? N22 Mn3 N6 C67 127.5(3) . . . . ? N20 Mn3 N6 C67 -59.2(3) . . . . ? O5 Mn3 N6 C66 149.3(10) . . . . ? O6 Mn3 N6 C66 -149.0(3) . . . . ? N5 Mn3 N6 C66 32.9(3) . . . . ? N22 Mn3 N6 C66 -53.9(3) . . . . ? N20 Mn3 N6 C66 119.5(3) . . . . ? O7 Mn4 N7 C82 -25.3(3) . . . . ? O8 Mn4 N7 C82 41(2) . . . . ? N8 Mn4 N7 C82 149.9(3) . . . . ? N30 Mn4 N7 C82 -121.6(3) . . . . ? N23 Mn4 N7 C82 62.4(3) 1_554 . . . ? O7 Mn4 N7 C83 153.3(3) . . . . ? O8 Mn4 N7 C83 -141(2) . . . . ? N8 Mn4 N7 C83 -31.5(3) . . . . ? N30 Mn4 N7 C83 57.0(3) . . . . ? N23 Mn4 N7 C83 -119.0(3) 1_554 . . . ? O7 Mn4 N8 C86 -31.6(14) . . . . ? O8 Mn4 N8 C86 32.4(3) . . . . ? N7 Mn4 N8 C86 -144.3(3) . . . . ? N30 Mn4 N8 C86 128.7(3) . . . . ? N23 Mn4 N8 C86 -57.8(3) 1_554 . . . ? O7 Mn4 N8 C85 145.1(12) . . . . ? O8 Mn4 N8 C85 -150.9(3) . . . . ? N7 Mn4 N8 C85 32.3(3) . . . . ? N30 Mn4 N8 C85 -54.7(3) . . . . ? N23 Mn4 N8 C85 118.8(3) 1_554 . . . ? O9 Mn5 N9 C101 -25.4(3) . . . . ? O10 Mn5 N9 C101 38.4(17) . . . . ? N10 Mn5 N9 C101 150.9(3) . . . . ? N26 Mn5 N9 C101 -120.2(3) . . . . ? N21 Mn5 N9 C101 62.6(3) . . . . ? O9 Mn5 N9 C102 152.9(3) . . . . ? O10 Mn5 N9 C102 -143.3(15) . . . . ? N10 Mn5 N9 C102 -30.8(3) . . . . ? N26 Mn5 N9 C102 58.1(3) . . . . ? N21 Mn5 N9 C102 -119.1(3) . . . . ? O9 Mn5 N10 C105 -19.6(16) . . . . ? O10 Mn5 N10 C105 30.7(3) . . . . ? N9 Mn5 N10 C105 -145.5(3) . . . . ? N26 Mn5 N10 C105 127.6(3) . . . . ? N21 Mn5 N10 C105 -59.6(3) . . . . ? O9 Mn5 N10 C104 158.3(13) . . . . ? O10 Mn5 N10 C104 -151.4(3) . . . . ? N9 Mn5 N10 C104 32.4(3) . . . . ? N26 Mn5 N10 C104 -54.5(3) . . . . ? N21 Mn5 N10 C104 118.3(3) . . . . ? O11 Mn6 N11 C120 -24.0(3) . . . . ? O12 Mn6 N11 C120 29(3) . . . . ? N12 Mn6 N11 C120 151.5(3) . . . . ? N29 Mn6 N11 C120 -119.7(3) . . . . ? N25 Mn6 N11 C120 63.5(3) . . . . ? O11 Mn6 N11 C121 153.9(3) . . . . ? O12 Mn6 N11 C121 -153(2) . . . . ? N12 Mn6 N11 C121 -30.7(3) . . . . ? N29 Mn6 N11 C121 58.1(3) . . . . ? N25 Mn6 N11 C121 -118.7(3) . . . . ? O11 Mn6 N12 C124 -18.9(12) . . . . ? O12 Mn6 N12 C124 31.7(3) . . . . ? N11 Mn6 N12 C124 -146.0(3) . . . . ? N29 Mn6 N12 C124 127.5(3) . . . . ? N25 Mn6 N12 C124 -59.9(3) . . . . ? O11 Mn6 N12 C123 159.6(10) . . . . ? O12 Mn6 N12 C123 -149.8(2) . . . . ? N11 Mn6 N12 C123 32.5(3) . . . . ? N29 Mn6 N12 C123 -54.0(2) . . . . ? N25 Mn6 N12 C123 118.6(2) . . . . ? O1 Mn1 N16 C1 -153.0(13) . . . . ? O2 Mn1 N16 C1 117.9(13) . . . . ? N2 Mn1 N16 C1 28.8(13) . . . . ? N1 Mn1 N16 C1 -63.2(13) . . . . ? N33 Mn1 N16 C1 -24.9(18) . . . . ? O3 Mn2 N17 C2 -144.3(14) . . . . ? O4 Mn2 N17 C2 127.6(14) . . . . ? N4 Mn2 N17 C2 39.0(14) . . . . ? N3 Mn2 N17 C2 -53.8(14) . . . . ? N32 Mn2 N17 C2 -34.6(18) . . . . ? O5 Mn3 N20 C5 85.7(8) . . . . ? O6 Mn3 N20 C5 173.7(8) . . . . ? N6 Mn3 N20 C5 -97.4(8) . . . . ? N5 Mn3 N20 C5 -5.0(8) . . . . ? N22 Mn3 N20 C5 -39.2(13) . . . . ? O9 Mn5 N21 C6 82.7(7) . . . 2_655 ? O10 Mn5 N21 C6 170.6(7) . . . 2_655 ? N10 Mn5 N21 C6 -100.3(7) . . . 2_655 ? N9 Mn5 N21 C6 -7.7(7) . . . 2_655 ? N26 Mn5 N21 C6 -29.1(13) . . . 2_655 ? O5 Mn3 N22 C7 -149.7(12) . . . . ? O6 Mn3 N22 C7 121.6(12) . . . . ? N6 Mn3 N22 C7 32.7(12) . . . . ? N5 Mn3 N22 C7 -59.6(12) . . . . ? N20 Mn3 N22 C7 -25.3(17) . . . . ? O11 Mn6 N25 C10 84.7(7) . . . 2_664 ? O12 Mn6 N25 C10 172.2(7) . . . 2_664 ? N12 Mn6 N25 C10 -99.0(7) . . . 2_664 ? N11 Mn6 N25 C10 -6.2(7) . . . 2_664 ? N29 Mn6 N25 C10 -30.0(13) . . . 2_664 ? O9 Mn5 N26 C11 -149.2(14) . . . . ? O10 Mn5 N26 C11 122.3(14) . . . . ? N10 Mn5 N26 C11 33.3(14) . . . . ? N9 Mn5 N26 C11 -59.2(14) . . . . ? N21 Mn5 N26 C11 -37.8(19) . . . . ? O11 Mn6 N29 C14 -147.2(13) . . . . ? O12 Mn6 N29 C14 124.6(13) . . . . ? N12 Mn6 N29 C14 35.9(13) . . . . ? N11 Mn6 N29 C14 -56.8(13) . . . . ? N25 Mn6 N29 C14 -33.0(18) . . . . ? O7 Mn4 N30 C15 -150.4(14) . . . . ? O8 Mn4 N30 C15 120.4(14) . . . . ? N8 Mn4 N30 C15 31.4(14) . . . . ? N7 Mn4 N30 C15 -60.7(14) . . . . ? N23 Mn4 N30 C15 -28.4(19) 1_554 . . . ? O3 Mn2 N32 C17 82.9(7) . . . . ? O4 Mn2 N32 C17 170.4(7) . . . . ? N4 Mn2 N32 C17 -100.8(7) . . . . ? N3 Mn2 N32 C17 -8.0(7) . . . . ? N17 Mn2 N32 C17 -27.3(12) . . . . ? O1 Mn1 N33 C18 83.9(7) . . . 2_765 ? O2 Mn1 N33 C18 172.3(7) . . . 2_765 ? N2 Mn1 N33 C18 -98.5(7) . . . 2_765 ? N1 Mn1 N33 C18 -6.4(7) . . . 2_765 ? N16 Mn1 N33 C18 -44.7(12) . . . 2_765 ? O2 Mn1 O1 C19 -137.5(3) . . . . ? N2 Mn1 O1 C19 -69.6(11) . . . . ? N1 Mn1 O1 C19 40.1(3) . . . . ? N16 Mn1 O1 C19 127.2(3) . . . . ? N33 Mn1 O1 C19 -46.8(3) . . . . ? O1 Mn1 O2 C35 132.6(3) . . . . ? N2 Mn1 O2 C35 -41.8(3) . . . . ? N1 Mn1 O2 C35 73(2) . . . . ? N16 Mn1 O2 C35 -130.3(3) . . . . ? N33 Mn1 O2 C35 45.1(3) . . . . ? O4 Mn2 O3 C38 -139.2(3) . . . . ? N4 Mn2 O3 C38 -99.8(13) . . . . ? N3 Mn2 O3 C38 37.7(3) . . . . ? N17 Mn2 O3 C38 124.4(3) . . . . ? N32 Mn2 O3 C38 -48.0(3) . . . . ? O3 Mn2 O4 C54 132.6(3) . . . . ? N4 Mn2 O4 C54 -44.4(3) . . . . ? N3 Mn2 O4 C54 71.3(19) . . . . ? N17 Mn2 O4 C54 -133.0(3) . . . . ? N32 Mn2 O4 C54 44.5(3) . . . . ? O6 Mn3 O5 C57 -138.4(3) . . . . ? N6 Mn3 O5 C57 -76.8(11) . . . . ? N5 Mn3 O5 C57 39.7(3) . . . . ? N22 Mn3 O5 C57 126.6(3) . . . . ? N20 Mn3 O5 C57 -46.9(3) . . . . ? O5 Mn3 O6 C73 131.5(3) . . . . ? N6 Mn3 O6 C73 -43.1(3) . . . . ? N5 Mn3 O6 C73 79(3) . . . . ? N22 Mn3 O6 C73 -131.6(3) . . . . ? N20 Mn3 O6 C73 44.1(3) . . . . ? O8 Mn4 O7 C76 -136.6(3) . . . . ? N8 Mn4 O7 C76 -72.6(13) . . . . ? N7 Mn4 O7 C76 40.3(3) . . . . ? N30 Mn4 O7 C76 127.4(3) . . . . ? N23 Mn4 O7 C76 -46.3(3) 1_554 . . . ? O7 Mn4 O8 C92 134.0(3) . . . . ? N8 Mn4 O8 C92 -41.3(3) . . . . ? N7 Mn4 O8 C92 68(2) . . . . ? N30 Mn4 O8 C92 -129.8(3) . . . . ? N23 Mn4 O8 C92 46.4(3) 1_554 . . . ? O10 Mn5 O9 C95 -138.1(3) . . . . ? N10 Mn5 O9 C95 -87.8(15) . . . . ? N9 Mn5 O9 C95 38.2(3) . . . . ? N26 Mn5 O9 C95 125.1(3) . . . . ? N21 Mn5 O9 C95 -47.8(3) . . . . ? O9 Mn5 O10 C111 134.6(3) . . . . ? N10 Mn5 O10 C111 -41.9(3) . . . . ? N9 Mn5 O10 C111 70.7(17) . . . . ? N26 Mn5 O10 C111 -130.8(3) . . . . ? N21 Mn5 O10 C111 46.6(3) . . . . ? O12 Mn6 O11 C114 -140.4(3) . . . . ? N12 Mn6 O11 C114 -89.7(11) . . . . ? N11 Mn6 O11 C114 37.4(3) . . . . ? N29 Mn6 O11 C114 124.1(3) . . . . ? N25 Mn6 O11 C114 -48.7(3) . . . . ? O11 Mn6 O12 C130 130.7(3) . . . . ? N12 Mn6 O12 C130 -44.9(3) . . . . ? N11 Mn6 O12 C130 78(3) . . . . ? N29 Mn6 O12 C130 -133.7(3) . . . . ? N25 Mn6 O12 C130 43.3(3) . . . . ? Mn1 N16 C1 Fe1 -39(4) . . . . ? C3 Fe1 C1 N16 -1(4) . . . . ? C4 Fe1 C1 N16 0(3) . . . . ? C5 Fe1 C1 N16 89(3) . . . . ? C6 Fe1 C1 N16 -87(3) . . . . ? C2 Fe1 C1 N16 179(100) . . . . ? Mn2 N17 C2 Fe1 -53(4) . . . . ? C3 Fe1 C2 N17 5(3) . . . . ? C4 Fe1 C2 N17 -3(4) . . . . ? C5 Fe1 C2 N17 -82(3) . . . . ? C6 Fe1 C2 N17 95(3) . . . . ? C1 Fe1 C2 N17 -175(3) . . . . ? C4 Fe1 C3 N18 129(10) . . . . ? C5 Fe1 C3 N18 39(10) . . . . ? C6 Fe1 C3 N18 -144(10) . . . . ? C1 Fe1 C3 N18 130(9) . . . . ? C2 Fe1 C3 N18 -50(10) . . . . ? C3 Fe1 C4 N19 95(11) . . . . ? C5 Fe1 C4 N19 -179(100) . . . . ? C6 Fe1 C4 N19 4(11) . . . . ? C1 Fe1 C4 N19 -85(11) . . . . ? C2 Fe1 C4 N19 102(11) . . . . ? Mn3 N20 C5 Fe1 11(3) . . . . ? C3 Fe1 C5 N20 -3(3) . . . . ? C4 Fe1 C5 N20 -94(3) . . . . ? C6 Fe1 C5 N20 -53(4) . . . . ? C1 Fe1 C5 N20 -179(100) . . . . ? C2 Fe1 C5 N20 81(3) . . . . ? C3 Fe1 C6 N21 -91(3) . . . 3_664 ? C4 Fe1 C6 N21 -1(3) . . . 3_664 ? C5 Fe1 C6 N21 -42(5) . . . 3_664 ? C1 Fe1 C6 N21 84(3) . . . 3_664 ? C2 Fe1 C6 N21 -176(3) . . . 3_664 ? Mn3 N22 C7 Fe2 -45(4) . . . . ? C9 Fe2 C7 N22 -5(4) . . . . ? C12 Fe2 C7 N22 3(3) . . . . ? C10 Fe2 C7 N22 94(3) . . . . ? C8 Fe2 C7 N22 -83(3) . . . . ? C11 Fe2 C7 N22 -177(100) . . . . ? Mn4 N23 C8 Fe2 14(3) 1_556 . . . ? C9 Fe2 C8 N23 -93(3) . . . . ? C12 Fe2 C8 N23 -3(3) . . . . ? C10 Fe2 C8 N23 -46(4) . . . . ? C11 Fe2 C8 N23 -178(100) . . . . ? C7 Fe2 C8 N23 82(3) . . . . ? C12 Fe2 C9 N24 108(9) . . . . ? C10 Fe2 C9 N24 17(9) . . . . ? C8 Fe2 C9 N24 -166(9) . . . . ? C11 Fe2 C9 N24 -72(9) . . . . ? C7 Fe2 C9 N24 116(8) . . . . ? C9 Fe2 C10 N25 -1(3) . . . 3_565 ? C12 Fe2 C10 N25 -91(3) . . . 3_565 ? C8 Fe2 C10 N25 -48(4) . . . 3_565 ? C11 Fe2 C10 N25 83(3) . . . 3_565 ? C7 Fe2 C10 N25 -176(100) . . . 3_565 ? Mn5 N26 C11 Fe2 -43(4) . . . . ? C9 Fe2 C11 N26 -1(3) . . . . ? C12 Fe2 C11 N26 -4(4) . . . . ? C10 Fe2 C11 N26 -88(3) . . . . ? C8 Fe2 C11 N26 89(3) . . . . ? C7 Fe2 C11 N26 179(100) . . . . ? C9 Fe2 C12 N27 132(9) . . . . ? C10 Fe2 C12 N27 -141(9) . . . . ? C8 Fe2 C12 N27 42(9) . . . . ? C11 Fe2 C12 N27 135(9) . . . . ? C7 Fe2 C12 N27 -47(9) . . . . ? C16 Fe3 C13 N28 115(7) . . . . ? C15 Fe3 C13 N28 116(6) . . . . ? C18 Fe3 C13 N28 25(7) . . . . ? C17 Fe3 C13 N28 -158(7) . . . . ? C14 Fe3 C13 N28 -65(7) . . . . ? Mn6 N29 C14 Fe3 -47(4) . . . . ? C13 Fe3 C14 N29 3(3) . . . . ? C16 Fe3 C14 N29 -6(4) . . . . ? C15 Fe3 C14 N29 -177(100) . . . . ? C18 Fe3 C14 N29 -83(3) . . . . ? C17 Fe3 C14 N29 93(3) . . . . ? Mn4 N30 C15 Fe3 -47(4) . . . . ? C13 Fe3 C15 N30 3(4) . . . . ? C16 Fe3 C15 N30 5(3) . . . . ? C18 Fe3 C15 N30 94(3) . . . . ? C17 Fe3 C15 N30 -82(3) . . . . ? C14 Fe3 C15 N30 -176(3) . . . . ? C13 Fe3 C16 N31 91(10) . . . . ? C15 Fe3 C16 N31 -89(10) . . . . ? C18 Fe3 C16 N31 177(100) . . . . ? C17 Fe3 C16 N31 0(10) . . . . ? C14 Fe3 C16 N31 100(10) . . . . ? Mn2 N32 C17 Fe3 16(4) . . . . ? C13 Fe3 C17 N32 -94(3) . . . . ? C16 Fe3 C17 N32 -3(3) . . . . ? C15 Fe3 C17 N32 82(3) . . . . ? C18 Fe3 C17 N32 -53(4) . . . . ? C14 Fe3 C17 N32 -178(100) . . . . ? C13 Fe3 C18 N33 -9(3) . . . 3_674 ? C16 Fe3 C18 N33 -100(3) . . . 3_674 ? C15 Fe3 C18 N33 176(100) . . . 3_674 ? C17 Fe3 C18 N33 -50(4) . . . 3_674 ? C14 Fe3 C18 N33 76(3) . . . 3_674 ? Mn1 O1 C19 C20 147.8(3) . . . . ? Mn1 O1 C19 C24 -35.7(4) . . . . ? O1 C19 C20 C21 173.1(3) . . . . ? C24 C19 C20 C21 -3.6(5) . . . . ? C19 C20 C21 C22 -0.3(5) . . . . ? C20 C21 C22 C23 3.0(5) . . . . ? C20 C21 C22 Br1 -176.3(3) . . . . ? C21 C22 C23 C24 -1.5(6) . . . . ? Br1 C22 C23 C24 177.8(3) . . . . ? O1 C19 C24 C23 -171.5(3) . . . . ? C20 C19 C24 C23 5.0(5) . . . . ? O1 C19 C24 C25 3.2(5) . . . . ? C20 C19 C24 C25 179.8(3) . . . . ? C22 C23 C24 C19 -2.5(5) . . . . ? C22 C23 C24 C25 -177.5(3) . . . . ? C26 N1 C25 C24 -174.1(3) . . . . ? Mn1 N1 C25 C24 4.7(5) . . . . ? C19 C24 C25 N1 12.2(6) . . . . ? C23 C24 C25 N1 -172.9(3) . . . . ? C25 N1 C26 C27 -128.8(3) . . . . ? Mn1 N1 C26 C27 52.4(4) . . . . ? N1 C26 C27 C37 56.9(4) . . . . ? N1 C26 C27 C36 177.9(3) . . . . ? N1 C26 C27 C28 -66.3(4) . . . . ? C29 N2 C28 C27 121.9(3) . . . . ? Mn1 N2 C28 C27 -55.6(4) . . . . ? C37 C27 C28 N2 -55.5(4) . . . . ? C36 C27 C28 N2 -176.9(3) . . . . ? C26 C27 C28 N2 67.9(4) . . . . ? C28 N2 C29 C30 168.8(3) . . . . ? Mn1 N2 C29 C30 -13.8(5) . . . . ? N2 C29 C30 C31 174.5(3) . . . . ? N2 C29 C30 C35 -12.2(6) . . . . ? C35 C30 C31 C32 1.4(5) . . . . ? C29 C30 C31 C32 174.9(3) . . . . ? C30 C31 C32 C33 -2.6(6) . . . . ? C30 C31 C32 Br2 178.0(3) . . . . ? C31 C32 C33 C34 1.7(6) . . . . ? Br2 C32 C33 C34 -179.0(3) . . . . ? C32 C33 C34 C35 0.5(6) . . . . ? Mn1 O2 C35 C30 29.8(4) . . . . ? Mn1 O2 C35 C34 -153.1(3) . . . . ? C31 C30 C35 O2 177.9(3) . . . . ? C29 C30 C35 O2 4.7(5) . . . . ? C31 C30 C35 C34 0.6(5) . . . . ? C29 C30 C35 C34 -172.5(3) . . . . ? C33 C34 C35 O2 -178.9(3) . . . . ? C33 C34 C35 C30 -1.6(5) . . . . ? Mn2 O3 C38 C43 -32.8(5) . . . . ? Mn2 O3 C38 C39 152.9(3) . . . . ? O3 C38 C39 C40 173.3(3) . . . . ? C43 C38 C39 C40 -1.3(5) . . . . ? C38 C39 C40 C41 -0.7(5) . . . . ? C39 C40 C41 C42 1.7(6) . . . . ? C39 C40 C41 Br3 -178.0(3) . . . . ? C40 C41 C42 C43 -0.7(6) . . . . ? Br3 C41 C42 C43 178.9(3) . . . . ? O3 C38 C43 C42 -172.0(3) . . . . ? C39 C38 C43 C42 2.2(5) . . . . ? O3 C38 C43 C44 2.4(5) . . . . ? C39 C38 C43 C44 176.6(3) . . . . ? C41 C42 C43 C38 -1.3(5) . . . . ? C41 C42 C43 C44 -175.9(3) . . . . ? C45 N3 C44 C43 -171.3(3) . . . . ? Mn2 N3 C44 C43 6.1(5) . . . . ? C38 C43 C44 N3 10.7(6) . . . . ? C42 C43 C44 N3 -174.9(3) . . . . ? C44 N3 C45 C46 -131.6(3) . . . . ? Mn2 N3 C45 C46 51.0(4) . . . . ? N3 C45 C46 C47 -66.2(4) . . . . ? N3 C45 C46 C56 56.7(4) . . . . ? N3 C45 C46 C55 177.4(3) . . . . ? C48 N4 C47 C46 123.7(3) . . . . ? Mn2 N4 C47 C46 -54.4(4) . . . . ? C45 C46 C47 N4 68.2(4) . . . . ? C56 C46 C47 N4 -55.1(4) . . . . ? C55 C46 C47 N4 -175.7(3) . . . . ? C47 N4 C48 C49 174.0(3) . . . . ? Mn2 N4 C48 C49 -7.9(5) . . . . ? N4 C48 C49 C54 -16.1(6) . . . . ? N4 C48 C49 C50 169.1(3) . . . . ? C54 C49 C50 C51 1.0(5) . . . . ? C48 C49 C50 C51 176.0(3) . . . . ? C49 C50 C51 C52 -1.1(5) . . . . ? C49 C50 C51 Br4 177.2(3) . . . . ? C50 C51 C52 C53 0.0(6) . . . . ? Br4 C51 C52 C53 -178.3(3) . . . . ? C51 C52 C53 C54 1.1(6) . . . . ? Mn2 O4 C54 C53 -147.8(3) . . . . ? Mn2 O4 C54 C49 34.8(4) . . . . ? C52 C53 C54 O4 -178.6(3) . . . . ? C52 C53 C54 C49 -1.2(5) . . . . ? C50 C49 C54 O4 177.5(3) . . . . ? C48 C49 C54 O4 2.7(5) . . . . ? C50 C49 C54 C53 0.1(5) . . . . ? C48 C49 C54 C53 -174.7(3) . . . . ? Mn3 O5 C57 C58 148.3(3) . . . . ? Mn3 O5 C57 C62 -35.0(5) . . . . ? O5 C57 C58 C59 173.7(3) . . . . ? C62 C57 C58 C59 -3.1(5) . . . . ? C57 C58 C59 C60 -1.2(6) . . . . ? C58 C59 C60 C61 3.6(6) . . . . ? C58 C59 C60 Br5 -176.1(3) . . . . ? C59 C60 C61 C62 -1.5(6) . . . . ? Br5 C60 C61 C62 178.1(3) . . . . ? C60 C61 C62 C57 -2.9(5) . . . . ? C60 C61 C62 C63 -177.6(3) . . . . ? O5 C57 C62 C61 -171.6(3) . . . . ? C58 C57 C62 C61 5.1(5) . . . . ? O5 C57 C62 C63 2.8(6) . . . . ? C58 C57 C62 C63 179.6(3) . . . . ? C64 N5 C63 C62 -174.1(3) . . . . ? Mn3 N5 C63 C62 4.7(5) . . . . ? C61 C62 C63 N5 -173.2(4) . . . . ? C57 C62 C63 N5 12.2(6) . . . . ? C63 N5 C64 C65 -129.2(3) . . . . ? Mn3 N5 C64 C65 52.0(4) . . . . ? N5 C64 C65 C75 57.6(4) . . . . ? N5 C64 C65 C66 -67.1(4) . . . . ? N5 C64 C65 C74 178.2(3) . . . . ? C67 N6 C66 C65 124.0(4) . . . . ? Mn3 N6 C66 C65 -54.7(4) . . . . ? C64 C65 C66 N6 68.1(4) . . . . ? C75 C65 C66 N6 -57.3(4) . . . . ? C74 C65 C66 N6 -177.3(3) . . . . ? C66 N6 C67 C68 170.7(4) . . . . ? Mn3 N6 C67 C68 -10.6(5) . . . . ? N6 C67 C68 C69 170.9(4) . . . . ? N6 C67 C68 C73 -15.5(6) . . . . ? C73 C68 C69 C70 0.6(5) . . . . ? C67 C68 C69 C70 174.4(3) . . . . ? C68 C69 C70 C71 -0.9(6) . . . . ? C68 C69 C70 Br6 178.0(3) . . . . ? C69 C70 C71 C72 0.0(6) . . . . ? Br6 C70 C71 C72 -178.9(3) . . . . ? C70 C71 C72 C73 1.3(5) . . . . ? Mn3 O6 C73 C72 -150.5(3) . . . . ? Mn3 O6 C73 C68 31.1(5) . . . . ? C71 C72 C73 O6 179.9(3) . . . . ? C71 C72 C73 C68 -1.6(5) . . . . ? C69 C68 C73 O6 179.1(3) . . . . ? C67 C68 C73 O6 5.6(6) . . . . ? C69 C68 C73 C72 0.6(5) . . . . ? C67 C68 C73 C72 -172.9(3) . . . . ? Mn4 O7 C76 C81 -35.3(5) . . . . ? Mn4 O7 C76 C77 149.6(3) . . . . ? O7 C76 C77 C78 173.4(3) . . . . ? C81 C76 C77 C78 -1.9(5) . . . . ? C76 C77 C78 C79 -1.4(6) . . . . ? C77 C78 C79 C80 3.0(6) . . . . ? C77 C78 C79 Br7 -176.1(3) . . . . ? C78 C79 C80 C81 -1.1(6) . . . . ? Br7 C79 C80 C81 177.9(3) . . . . ? O7 C76 C81 C80 -171.5(3) . . . . ? C77 C76 C81 C80 3.7(5) . . . . ? O7 C76 C81 C82 2.9(6) . . . . ? C77 C76 C81 C82 178.1(3) . . . . ? C79 C80 C81 C76 -2.3(6) . . . . ? C79 C80 C81 C82 -176.8(3) . . . . ? C83 N7 C82 C81 -172.8(3) . . . . ? Mn4 N7 C82 C81 5.9(5) . . . . ? C76 C81 C82 N7 11.5(6) . . . . ? C80 C81 C82 N7 -174.0(4) . . . . ? C82 N7 C83 C84 -129.0(3) . . . . ? Mn4 N7 C83 C84 52.4(4) . . . . ? N7 C83 C84 C85 -66.9(4) . . . . ? N7 C83 C84 C94 56.8(4) . . . . ? N7 C83 C84 C93 177.4(3) . . . . ? C86 N8 C85 C84 122.0(3) . . . . ? Mn4 N8 C85 C84 -54.8(4) . . . . ? C83 C84 C85 N8 68.4(4) . . . . ? C94 C84 C85 N8 -56.1(4) . . . . ? C93 C84 C85 N8 -176.6(3) . . . . ? C85 N8 C86 C87 169.9(3) . . . . ? Mn4 N8 C86 C87 -13.3(5) . . . . ? N8 C86 C87 C88 174.4(4) . . . . ? N8 C86 C87 C92 -11.5(6) . . . . ? C92 C87 C88 C89 0.8(5) . . . . ? C86 C87 C88 C89 174.9(3) . . . . ? C87 C88 C89 C90 -1.2(6) . . . . ? C87 C88 C89 Br8 178.0(3) . . . . ? C88 C89 C90 C91 0.5(6) . . . . ? Br8 C89 C90 C91 -178.7(3) . . . . ? C89 C90 C91 C92 0.7(6) . . . . ? Mn4 O8 C92 C91 -152.8(3) . . . . ? Mn4 O8 C92 C87 30.2(5) . . . . ? C90 C91 C92 O8 -178.3(3) . . . . ? C90 C91 C92 C87 -1.1(5) . . . . ? C88 C87 C92 O8 177.4(3) . . . . ? C86 C87 C92 O8 3.6(5) . . . . ? C88 C87 C92 C91 0.4(5) . . . . ? C86 C87 C92 C91 -173.5(3) . . . . ? Mn5 O9 C95 C100 -32.2(5) . . . . ? Mn5 O9 C95 C96 151.7(3) . . . . ? O9 C95 C96 C97 172.9(3) . . . . ? C100 C95 C96 C97 -3.3(6) . . . . ? C95 C96 C97 C98 1.4(6) . . . . ? C96 C97 C98 C99 0.4(6) . . . . ? C96 C97 C98 Br9 -178.3(3) . . . . ? C97 C98 C99 C100 -0.2(6) . . . . ? Br9 C98 C99 C100 178.5(3) . . . . ? O9 C95 C100 C99 -172.6(3) . . . . ? C96 C95 C100 C99 3.5(5) . . . . ? O9 C95 C100 C101 1.2(6) . . . . ? C96 C95 C100 C101 177.3(3) . . . . ? C98 C99 C100 C95 -1.8(6) . . . . ? C98 C99 C100 C101 -175.9(3) . . . . ? C102 N9 C101 C100 -171.2(3) . . . . ? Mn5 N9 C101 C100 7.2(5) . . . . ? C95 C100 C101 N9 10.7(6) . . . . ? C99 C100 C101 N9 -175.3(4) . . . . ? C101 N9 C102 C103 -130.4(3) . . . . ? Mn5 N9 C102 C103 51.2(4) . . . . ? N9 C102 C103 C113 56.8(4) . . . . ? N9 C102 C103 C104 -66.1(4) . . . . ? N9 C102 C103 C112 177.9(3) . . . . ? C105 N10 C104 C103 123.3(4) . . . . ? Mn5 N10 C104 C103 -54.7(4) . . . . ? C113 C103 C104 N10 -55.7(4) . . . . ? C102 C103 C104 N10 68.0(4) . . . . ? C112 C103 C104 N10 -176.1(3) . . . . ? C104 N10 C105 C106 172.2(3) . . . . ? Mn5 N10 C105 C106 -9.8(5) . . . . ? N10 C105 C106 C107 171.7(4) . . . . ? N10 C105 C106 C111 -14.0(6) . . . . ? C111 C106 C107 C108 2.0(5) . . . . ? C105 C106 C107 C108 176.4(3) . . . . ? C106 C107 C108 C109 -2.5(6) . . . . ? C106 C107 C108 Br10 177.2(3) . . . . ? C107 C108 C109 C110 1.4(6) . . . . ? Br10 C108 C109 C110 -178.2(3) . . . . ? C108 C109 C110 C111 0.2(6) . . . . ? Mn5 O10 C111 C110 -150.4(3) . . . . ? Mn5 O10 C111 C106 31.9(5) . . . . ? C109 C110 C111 O10 -178.5(3) . . . . ? C109 C110 C111 C106 -0.6(5) . . . . ? C107 C106 C111 O10 177.3(3) . . . . ? C105 C106 C111 O10 3.2(6) . . . . ? C107 C106 C111 C110 -0.4(5) . . . . ? C105 C106 C111 C110 -174.6(3) . . . . ? Mn6 O11 C114 C119 -32.1(5) . . . . ? Mn6 O11 C114 C115 150.6(3) . . . . ? O11 C114 C115 C116 173.5(3) . . . . ? C119 C114 C115 C116 -3.9(5) . . . . ? C114 C115 C116 C117 0.4(6) . . . . ? C115 C116 C117 C118 2.1(6) . . . . ? C115 C116 C117 Br11 -177.9(3) . . . . ? C116 C117 C118 C119 -1.1(6) . . . . ? Br11 C117 C118 C119 178.9(3) . . . . ? O11 C114 C119 C118 -172.4(3) . . . . ? C115 C114 C119 C118 4.9(5) . . . . ? O11 C114 C119 C120 1.4(6) . . . . ? C115 C114 C119 C120 178.7(3) . . . . ? C117 C118 C119 C114 -2.4(5) . . . . ? C117 C118 C119 C120 -176.5(3) . . . . ? C121 N11 C120 C119 -172.7(3) . . . . ? Mn6 N11 C120 C119 5.2(5) . . . . ? C114 C119 C120 N11 11.9(6) . . . . ? C118 C119 C120 N11 -174.1(3) . . . . ? C120 N11 C121 C122 -131.3(3) . . . . ? Mn6 N11 C121 C122 50.8(4) . . . . ? N11 C121 C122 C123 -65.7(4) . . . . ? N11 C121 C122 C131 177.9(3) . . . . ? N11 C121 C122 C132 57.5(4) . . . . ? C124 N12 C123 C122 123.7(3) . . . . ? Mn6 N12 C123 C122 -54.9(4) . . . . ? C131 C122 C123 N12 -176.3(3) . . . . ? C132 C122 C123 N12 -55.5(4) . . . . ? C121 C122 C123 N12 67.8(4) . . . . ? C123 N12 C124 C125 172.8(3) . . . . ? Mn6 N12 C124 C125 -8.7(5) . . . . ? N12 C124 C125 C126 169.2(3) . . . . ? N12 C124 C125 C130 -16.0(6) . . . . ? C130 C125 C126 C127 1.4(5) . . . . ? C124 C125 C126 C127 176.3(3) . . . . ? C125 C126 C127 C128 -2.4(6) . . . . ? C125 C126 C127 Br12 177.1(3) . . . . ? C126 C127 C128 C129 0.9(6) . . . . ? Br12 C127 C128 C129 -178.6(3) . . . . ? C127 C128 C129 C130 1.7(6) . . . . ? Mn6 O12 C130 C125 34.8(4) . . . . ? Mn6 O12 C130 C129 -148.6(3) . . . . ? C126 C125 C130 O12 177.7(3) . . . . ? C124 C125 C130 O12 3.0(5) . . . . ? C126 C125 C130 C129 1.0(5) . . . . ? C124 C125 C130 C129 -173.7(3) . . . . ? C128 C129 C130 O12 -179.3(3) . . . . ? C128 C129 C130 C125 -2.5(5) . . . . ? C137 N34 C133 C134 -176.0(3) . . . . ? C135 N34 C133 C134 -54.6(4) . . . . ? C139 N34 C133 C134 64.4(4) . . . . ? C137 N34 C135 C136 54.7(4) . . . . ? C133 N34 C135 C136 -62.8(4) . . . . ? C139 N34 C135 C136 175.5(3) . . . . ? C135 N34 C137 C138 57.6(4) . . . . ? C133 N34 C137 C138 179.3(3) . . . . ? C139 N34 C137 C138 -60.7(4) . . . . ? C137 N34 C139 C140 -51.7(4) . . . . ? C135 N34 C139 C140 -173.2(3) . . . . ? C133 N34 C139 C140 64.5(4) . . . . ? C147 N35 C141 C142 -53.5(4) . . . . ? C145 N35 C141 C142 -174.4(3) . . . . ? C143 N35 C141 C142 65.4(4) . . . . ? C147 N35 C143 C144 -174.9(3) . . . . ? C145 N35 C143 C144 -53.0(5) . . . . ? C141 N35 C143 C144 63.6(5) . . . . ? C147 N35 C145 C146 55.9(4) . . . . ? C143 N35 C145 C146 -63.1(4) . . . . ? C141 N35 C145 C146 176.5(3) . . . . ? C145 N35 C147 C148 57.4(4) . . . . ? C143 N35 C147 C148 178.9(3) . . . . ? C141 N35 C147 C148 -59.6(4) . . . . ? C155 N36 C149 C150 -53.8(4) . . . . ? C153 N36 C149 C150 -174.9(3) . . . . ? C151 N36 C149 C150 63.7(5) . . . . ? C155 N36 C151 C152 -174.6(4) . . . . ? C153 N36 C151 C152 -53.1(5) . . . . ? C149 N36 C151 C152 65.3(5) . . . . ? C155 N36 C153 C154 58.2(5) . . . . ? C151 N36 C153 C154 -60.1(5) . . . . ? C149 N36 C153 C154 178.5(3) . . . . ? C153 N36 C155 C156 55.2(5) . . . . ? C151 N36 C155 C156 176.7(3) . . . . ? C149 N36 C155 C156 -62.7(4) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.827 _refine_diff_density_min -1.197 _refine_diff_density_rms 0.088 #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 879074' #TrackingRef '- 1-2-3.cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H86 Fe Mn2 N11 O13' _chemical_formula_weight 1335.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2/c _symmetry_space_group_name_Hall '-P 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 16.4076(3) _cell_length_b 10.4683(2) _cell_length_c 21.8806(4) _cell_angle_alpha 90.00 _cell_angle_beta 119.3050(10) _cell_angle_gamma 90.00 _cell_volume 3277.25(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9170 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.46 _exptl_crystal_description 'thick plate' _exptl_crystal_colour brown _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1406 _exptl_absorpt_coefficient_mu 0.666 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6367 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29396 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0400 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7537 _reflns_number_gt 5954 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex II' _computing_cell_refinement 'Bruker Apex II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker ShelXTL' _computing_publication_material 'Bruker ShelXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.8384P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7537 _refine_ls_number_parameters 458 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.0877 _refine_ls_wR_factor_gt 0.0798 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.5000 0.5000 1.0000 0.01385(9) Uani 1 2 d S . . Mn1 Mn 0.216157(17) 0.80899(2) 0.907996(14) 0.01466(8) Uani 1 1 d . . . N1 N 0.45579(11) 0.39346(15) 0.85490(8) 0.0217(3) Uani 1 1 d . . . N2 N 0.38227(13) 0.28029(17) 1.01200(10) 0.0342(4) Uani 1 1 d . . . N3 N 0.32067(11) 0.66064(15) 0.92932(8) 0.0219(4) Uani 1 1 d . . . N4 N 0.32251(10) 0.93608(14) 0.95188(8) 0.0183(3) Uani 1 1 d . . . N5 N 0.22400(10) 0.76752(14) 1.00099(8) 0.0170(3) Uani 1 1 d . . . O1 O 0.19642(8) 0.84965(11) 0.81694(6) 0.0166(3) Uani 1 1 d . . . O2 O 0.10903(8) 0.70409(11) 0.86074(6) 0.0172(3) Uani 1 1 d . . . O3 O 0.14888(10) 1.12436(14) 0.62906(7) 0.0303(3) Uani 1 1 d . . . O4 O -0.19473(9) 0.55042(14) 0.79928(7) 0.0287(3) Uani 1 1 d . . . O5 O 0.11440(9) 0.97543(12) 0.89461(7) 0.0213(3) Uani 1 1 d D . . O7 O 0.18498(11) 0.21814(14) 0.94097(9) 0.0411(4) Uani 1 1 d . . . H7 H 0.2423 0.2308 0.9678 0.062 Uiso 1 1 calc R . . O6 O 1.0000 0.91044(18) 0.7500 0.0221(4) Uani 1 2 d SD . . C1 C 0.47316(12) 0.43290(16) 0.90937(10) 0.0167(4) Uani 1 1 d . . . C2 C 0.42712(13) 0.36115(17) 1.00816(10) 0.0209(4) Uani 1 1 d . . . C3 C 0.38776(13) 0.60034(16) 0.95512(9) 0.0181(4) Uani 1 1 d . . . C4 C 0.39732(12) 0.92360(19) 1.02564(10) 0.0225(4) Uani 1 1 d . . . H4A H 0.4371 1.0009 1.0386 0.027 Uiso 1 1 calc R . . H4B H 0.4370 0.8495 1.0293 0.027 Uiso 1 1 calc R . . C5 C 0.36253(13) 0.90619(17) 1.07829(10) 0.0212(4) Uani 1 1 d . . . C6 C 0.31301(13) 0.77720(17) 1.06746(10) 0.0212(4) Uani 1 1 d . . . H6A H 0.3554 0.7087 1.0688 0.025 Uiso 1 1 calc R . . H6B H 0.3006 0.7625 1.1069 0.025 Uiso 1 1 calc R . . C7 C 0.29981(13) 1.01650(18) 1.07499(10) 0.0231(4) Uani 1 1 d . . . H7A H 0.3322 1.0976 1.0798 0.035 Uiso 1 1 calc R . . H7B H 0.2851 1.0080 1.1131 0.035 Uiso 1 1 calc R . . H7C H 0.2418 1.0147 1.0299 0.035 Uiso 1 1 calc R . . C8 C 0.44967(14) 0.9010(2) 1.15152(10) 0.0292(5) Uani 1 1 d . . . H8A H 0.4871 0.9784 1.1592 0.044 Uiso 1 1 calc R . . H8B H 0.4872 0.8258 1.1547 0.044 Uiso 1 1 calc R . . H8C H 0.4302 0.8954 1.1873 0.044 Uiso 1 1 calc R . . C9 C 0.33263(13) 1.02688(18) 0.91606(10) 0.0215(4) Uani 1 1 d . . . H9 H 0.3818 1.0856 0.9418 0.026 Uiso 1 1 calc R . . C10 C 0.27857(13) 1.04946(18) 0.84227(10) 0.0207(4) Uani 1 1 d . . . C11 C 0.21507(12) 0.95831(17) 0.79538(10) 0.0171(4) Uani 1 1 d . . . C12 C 0.17137(13) 0.98227(17) 0.72307(10) 0.0197(4) Uani 1 1 d . . . H12 H 0.1293 0.9212 0.6910 0.024 Uiso 1 1 calc R . . C13 C 0.18913(13) 1.09384(19) 0.69824(11) 0.0243(4) Uani 1 1 d . . . C14 C 0.25214(15) 1.18517(19) 0.74434(11) 0.0301(5) Uani 1 1 d . . . H14 H 0.2641 1.2619 0.7269 0.036 Uiso 1 1 calc R . . C15 C 0.29557(14) 1.16146(19) 0.81443(11) 0.0281(5) Uani 1 1 d . . . H15 H 0.3388 1.2224 0.8457 0.034 Uiso 1 1 calc R . . C16 C 0.08444(15) 1.0346(2) 0.57954(11) 0.0343(5) Uani 1 1 d . . . H16A H 0.1155 0.9519 0.5858 0.051 Uiso 1 1 calc R . . H16B H 0.0631 1.0658 0.5319 0.051 Uiso 1 1 calc R . . H16C H 0.0307 1.0247 0.5871 0.051 Uiso 1 1 calc R . . C17 C 0.15320(13) 0.72392(17) 1.00543(10) 0.0206(4) Uani 1 1 d . . . H17 H 0.1621 0.7129 1.0514 0.025 Uiso 1 1 calc R . . C18 C 0.06321(13) 0.69058(17) 0.94898(10) 0.0201(4) Uani 1 1 d . . . C19 C 0.04533(12) 0.67886(16) 0.87929(10) 0.0173(4) Uani 1 1 d . . . C20 C -0.04252(12) 0.63321(17) 0.82731(10) 0.0192(4) Uani 1 1 d . . . H20 H -0.0554 0.6253 0.7802 0.023 Uiso 1 1 calc R . . C21 C -0.10982(13) 0.60005(18) 0.84531(10) 0.0238(4) Uani 1 1 d . . . C22 C -0.09308(15) 0.6142(2) 0.91409(11) 0.0327(5) Uani 1 1 d . . . H22 H -0.1405 0.5941 0.9256 0.039 Uiso 1 1 calc R . . C23 C -0.00769(14) 0.6575(2) 0.96470(11) 0.0296(5) Uani 1 1 d . . . H23 H 0.0040 0.6653 1.0116 0.035 Uiso 1 1 calc R . . C24 C -0.21418(14) 0.5295(2) 0.72865(11) 0.0285(5) Uani 1 1 d . . . H24A H -0.2099 0.6107 0.7081 0.043 Uiso 1 1 calc R . . H24B H -0.2773 0.4943 0.7010 0.043 Uiso 1 1 calc R . . H24C H -0.1686 0.4691 0.7286 0.043 Uiso 1 1 calc R . . C25 C 0.1437(2) 0.3299(3) 0.9015(2) 0.0774(11) Uani 1 1 d U . . H25A H 0.1822 0.3623 0.8814 0.093 Uiso 1 1 calc R . . H25B H 0.1411 0.3968 0.9325 0.093 Uiso 1 1 calc R . . C26 C 0.0500(3) 0.3022(3) 0.8456(2) 0.119(2) Uani 1 1 d U . . H26A H 0.0533 0.2419 0.8126 0.178 Uiso 1 1 calc R . . H26B H 0.0202 0.3815 0.8210 0.178 Uiso 1 1 calc R . . H26C H 0.0134 0.2645 0.8654 0.178 Uiso 1 1 calc R . . N6 N 0.5000 0.6674(2) 0.7500 0.0185(5) Uani 1 2 d S . . C27A C 0.5681(3) 0.5575(4) 0.7840(2) 0.0198(12) Uani 0.483(6) 1 d P . 1 H27A H 0.5819 0.4668 0.7799 0.024 Uiso 0.483(6) 1 calc PR . 1 H27B H 0.5904 0.6038 0.7555 0.024 Uiso 0.483(6) 1 calc PR . 1 C27B C 0.5702(3) 0.6313(4) 0.8237(2) 0.0300(13) Uani 0.517(6) 1 d P . 1 H27C H 0.5364 0.6169 0.8502 0.036 Uiso 0.517(6) 1 calc PR . 1 H27D H 0.6127 0.7047 0.8456 0.036 Uiso 0.517(6) 1 calc PR . 1 C28A C 0.5492(3) 0.6905(4) 0.7057(2) 0.0243(11) Uani 0.501(5) 1 d P . 2 H28A H 0.5710 0.6071 0.6979 0.029 Uiso 0.501(5) 1 calc PR . 2 H28B H 0.5021 0.7236 0.6592 0.029 Uiso 0.501(5) 1 calc PR . 2 C28B C 0.5481(3) 0.7891(4) 0.7500(2) 0.0276(11) Uani 0.499(5) 1 d PD . 2 H28D H 0.5000 0.849(2) 0.7500 0.041 Uiso 0.999(10) 2 d SPD . 2 H28C H 0.587(3) 0.815(4) 0.7996(12) 0.041 Uiso 0.499(5) 1 d PD . 2 C29A C 0.6314(11) 0.7816(16) 0.7363(8) 0.026(2) Uani 0.44(3) 1 d P . 3 H29A H 0.6100 0.8670 0.7404 0.040 Uiso 0.44(3) 1 calc PR . 3 H29B H 0.6590 0.7854 0.7055 0.040 Uiso 0.44(3) 1 calc PR . 3 H29C H 0.6784 0.7514 0.7827 0.040 Uiso 0.44(3) 1 calc PR . 3 C29B C 0.6075(11) 0.7829(16) 0.7164(9) 0.047(3) Uani 0.56(3) 1 d P . 3 H29D H 0.6576 0.7203 0.7410 0.070 Uiso 0.56(3) 1 calc PR . 3 H29E H 0.6349 0.8671 0.7186 0.070 Uiso 0.56(3) 1 calc PR . 3 H29F H 0.5693 0.7572 0.6673 0.070 Uiso 0.56(3) 1 calc PR . 3 C30A C 0.6496(4) 0.5853(8) 0.8564(3) 0.0322(17) Uani 0.512(12) 1 d P A 4 H30A H 0.6854 0.6579 0.8537 0.048 Uiso 0.512(12) 1 calc PR A 4 H30B H 0.6901 0.5100 0.8737 0.048 Uiso 0.512(12) 1 calc PR A 4 H30C H 0.6257 0.6059 0.8884 0.048 Uiso 0.512(12) 1 calc PR A 4 C30B C 0.6286(4) 0.5152(8) 0.8321(4) 0.038(2) Uani 0.488(12) 1 d P . 4 H30D H 0.5885 0.4393 0.8165 0.057 Uiso 0.488(12) 1 calc PR A 4 H30E H 0.6759 0.5053 0.8815 0.057 Uiso 0.488(12) 1 calc PR A 4 H30F H 0.6595 0.5252 0.8038 0.057 Uiso 0.488(12) 1 calc PR A 4 H5A H 0.1320(19) 1.0480(17) 0.9035(15) 0.057 Uiso 1 1 d D . . H5B H 0.0738(17) 0.976(3) 0.8537(10) 0.057 Uiso 1 1 d D . . H6C H 0.9539(14) 0.863(2) 0.7367(15) 0.057 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01251(18) 0.01334(17) 0.01409(18) 0.00117(13) 0.00524(14) 0.00092(13) Mn1 0.01173(14) 0.01581(14) 0.01335(14) -0.00209(10) 0.00374(11) -0.00013(10) N1 0.0240(8) 0.0205(8) 0.0214(9) 0.0019(7) 0.0116(7) -0.0010(6) N2 0.0454(11) 0.0305(10) 0.0307(10) -0.0086(8) 0.0219(9) -0.0171(8) N3 0.0187(8) 0.0238(8) 0.0171(8) -0.0031(6) 0.0041(7) 0.0047(6) N4 0.0128(7) 0.0222(8) 0.0178(8) -0.0056(6) 0.0059(6) -0.0001(6) N5 0.0170(8) 0.0159(7) 0.0137(8) -0.0016(6) 0.0041(6) 0.0008(6) O1 0.0158(6) 0.0166(6) 0.0163(6) -0.0014(5) 0.0069(5) -0.0019(5) O2 0.0152(6) 0.0198(6) 0.0159(6) -0.0027(5) 0.0071(5) -0.0028(5) O3 0.0365(8) 0.0326(8) 0.0224(8) 0.0020(6) 0.0147(7) -0.0105(6) O4 0.0194(7) 0.0404(8) 0.0229(8) -0.0005(6) 0.0076(6) -0.0105(6) O5 0.0191(7) 0.0210(7) 0.0208(7) -0.0013(6) 0.0075(6) 0.0023(5) O7 0.0400(9) 0.0250(8) 0.0460(11) 0.0039(7) 0.0115(8) -0.0011(7) O6 0.0137(9) 0.0245(10) 0.0231(10) 0.000 0.0052(8) 0.000 C1 0.0135(9) 0.0144(8) 0.0215(10) 0.0043(7) 0.0080(7) 0.0012(6) C2 0.0252(10) 0.0206(9) 0.0173(9) -0.0018(7) 0.0106(8) -0.0012(8) C3 0.0200(9) 0.0177(9) 0.0143(9) -0.0033(7) 0.0067(7) -0.0021(7) C4 0.0143(9) 0.0274(10) 0.0192(10) -0.0070(8) 0.0030(8) -0.0013(7) C5 0.0191(9) 0.0217(9) 0.0167(9) -0.0047(7) 0.0039(8) 0.0002(7) C6 0.0203(9) 0.0219(9) 0.0148(9) -0.0021(7) 0.0035(7) 0.0025(7) C7 0.0239(10) 0.0236(10) 0.0193(10) -0.0041(8) 0.0087(8) 0.0011(8) C8 0.0241(11) 0.0319(11) 0.0190(10) -0.0070(8) 0.0007(8) 0.0002(8) C9 0.0162(9) 0.0240(9) 0.0256(10) -0.0093(8) 0.0114(8) -0.0060(7) C10 0.0189(9) 0.0221(9) 0.0240(10) -0.0054(8) 0.0128(8) -0.0041(7) C11 0.0136(9) 0.0185(9) 0.0222(10) -0.0018(7) 0.0110(8) 0.0007(7) C12 0.0169(9) 0.0223(9) 0.0206(10) -0.0030(8) 0.0098(8) -0.0033(7) C13 0.0248(10) 0.0283(10) 0.0232(10) 0.0007(8) 0.0145(9) -0.0016(8) C14 0.0391(12) 0.0255(10) 0.0317(12) -0.0020(9) 0.0221(10) -0.0118(9) C15 0.0312(11) 0.0249(10) 0.0313(12) -0.0082(9) 0.0176(9) -0.0127(8) C16 0.0332(12) 0.0440(13) 0.0225(11) 0.0020(10) 0.0112(9) -0.0126(10) C17 0.0255(10) 0.0190(9) 0.0153(9) -0.0008(7) 0.0085(8) 0.0016(7) C18 0.0202(9) 0.0212(9) 0.0169(9) -0.0011(7) 0.0076(8) -0.0011(7) C19 0.0170(9) 0.0128(8) 0.0207(10) 0.0016(7) 0.0082(7) 0.0009(7) C20 0.0189(9) 0.0189(9) 0.0174(9) 0.0015(7) 0.0071(8) 0.0000(7) C21 0.0185(10) 0.0270(10) 0.0226(10) 0.0015(8) 0.0075(8) -0.0040(8) C22 0.0262(11) 0.0488(13) 0.0273(12) -0.0003(10) 0.0163(9) -0.0105(10) C23 0.0288(11) 0.0421(12) 0.0193(10) -0.0020(9) 0.0130(9) -0.0051(9) C24 0.0228(10) 0.0333(11) 0.0230(11) -0.0002(9) 0.0063(9) -0.0084(8) C25 0.069(2) 0.0451(17) 0.099(3) 0.0311(17) 0.026(2) 0.0128(15) C26 0.118(4) 0.059(2) 0.092(3) 0.010(2) -0.015(3) 0.040(2) N6 0.0225(12) 0.0171(11) 0.0190(11) 0.000 0.0126(10) 0.000 C27A 0.022(2) 0.0131(19) 0.026(2) 0.0063(17) 0.0133(18) 0.0096(15) C27B 0.029(2) 0.033(2) 0.023(2) 0.0051(19) 0.0091(18) -0.0046(17) C28A 0.033(2) 0.021(2) 0.027(2) 0.0008(16) 0.0210(19) -0.0046(16) C28B 0.031(2) 0.017(2) 0.040(3) 0.0025(17) 0.021(2) -0.0003(16) C29A 0.027(6) 0.020(4) 0.039(5) 0.009(4) 0.022(5) -0.003(4) C29B 0.041(7) 0.041(4) 0.070(8) 0.017(6) 0.037(6) 0.009(5) C30A 0.029(3) 0.039(4) 0.030(3) 0.005(2) 0.016(2) 0.009(2) C30B 0.031(3) 0.037(4) 0.049(4) 0.014(3) 0.022(3) -0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C3 1.9206(18) 3_667 ? Fe1 C3 1.9206(18) . ? Fe1 C1 1.9404(19) 3_667 ? Fe1 C1 1.9404(19) . ? Fe1 C2 1.9452(19) 3_667 ? Fe1 C2 1.9452(19) . ? Mn1 O2 1.8935(12) . ? Mn1 O1 1.9036(13) . ? Mn1 N5 2.0221(16) . ? Mn1 N4 2.0241(15) . ? Mn1 N3 2.1878(15) . ? Mn1 O5 2.3303(13) . ? N1 C1 1.157(2) . ? N2 C2 1.151(3) . ? N3 C3 1.149(2) . ? N4 C9 1.293(2) . ? N4 C4 1.480(2) . ? N5 C17 1.295(2) . ? N5 C6 1.476(2) . ? O1 C11 1.323(2) . ? O2 C19 1.320(2) . ? O3 C13 1.360(2) . ? O3 C16 1.433(2) . ? O4 C21 1.361(2) . ? O4 C24 1.434(2) . ? O7 C25 1.414(3) . ? C4 C5 1.526(3) . ? C5 C7 1.525(3) . ? C5 C6 1.533(3) . ? C5 C8 1.540(3) . ? C9 C10 1.431(3) . ? C10 C15 1.411(3) . ? C10 C11 1.415(2) . ? C11 C12 1.403(3) . ? C12 C13 1.378(3) . ? C13 C14 1.407(3) . ? C14 C15 1.361(3) . ? C17 C18 1.429(3) . ? C18 C23 1.408(3) . ? C18 C19 1.410(3) . ? C19 C20 1.412(2) . ? C20 C21 1.386(3) . ? C21 C22 1.399(3) . ? C22 C23 1.369(3) . ? C25 C26 1.450(5) . ? N6 C28B 1.498(4) . ? N6 C28B 1.498(4) 2_656 ? N6 C27B 1.501(4) 2_656 ? N6 C27B 1.501(4) . ? N6 C27A 1.521(4) 2_656 ? N6 C28A 1.555(4) . ? N6 C28A 1.555(4) 2_656 ? C27A C30A 1.518(8) . ? C27A C27A 1.990(8) 2_656 ? C27B C30B 1.503(8) . ? C28A C29A 1.515(17) . ? C28B C29B 1.483(16) . ? C28B C28B 1.577(9) 2_656 ? 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_3 _geom_angle_publ_flag C3 Fe1 C3 180.000(1) 3_667 . ? C3 Fe1 C1 89.67(7) 3_667 3_667 ? C3 Fe1 C1 90.33(7) . 3_667 ? C3 Fe1 C1 90.33(7) 3_667 . ? C3 Fe1 C1 89.67(7) . . ? C1 Fe1 C1 180.000(1) 3_667 . ? C3 Fe1 C2 88.68(8) 3_667 3_667 ? C3 Fe1 C2 91.32(8) . 3_667 ? C1 Fe1 C2 88.92(8) 3_667 3_667 ? C1 Fe1 C2 91.08(8) . 3_667 ? C3 Fe1 C2 91.32(8) 3_667 . ? C3 Fe1 C2 88.68(8) . . ? C1 Fe1 C2 91.08(8) 3_667 . ? C1 Fe1 C2 88.92(8) . . ? C2 Fe1 C2 180.00(12) 3_667 . ? O2 Mn1 O1 85.48(5) . . ? O2 Mn1 N5 90.56(6) . . ? O1 Mn1 N5 174.61(6) . . ? O2 Mn1 N4 174.03(6) . . ? O1 Mn1 N4 90.86(6) . . ? N5 Mn1 N4 92.77(6) . . ? O2 Mn1 N3 97.24(6) . . ? O1 Mn1 N3 95.51(6) . . ? N5 Mn1 N3 88.62(6) . . ? N4 Mn1 N3 87.80(6) . . ? O2 Mn1 O5 87.05(5) . . ? O1 Mn1 O5 87.53(5) . . ? N5 Mn1 O5 88.61(5) . . ? N4 Mn1 O5 88.08(5) . . ? N3 Mn1 O5 174.92(5) . . ? C3 N3 Mn1 163.14(15) . . ? C9 N4 C4 116.23(15) . . ? C9 N4 Mn1 122.15(13) . . ? C4 N4 Mn1 121.45(12) . . ? C17 N5 C6 116.20(16) . . ? C17 N5 Mn1 122.24(12) . . ? C6 N5 Mn1 121.44(12) . . ? C11 O1 Mn1 127.94(11) . . ? C19 O2 Mn1 127.68(11) . . ? C13 O3 C16 117.65(15) . . ? C21 O4 C24 117.60(15) . . ? N1 C1 Fe1 178.98(16) . . ? N2 C2 Fe1 178.5(2) . . ? N3 C3 Fe1 178.87(17) . . ? N4 C4 C5 114.63(15) . . ? C7 C5 C4 111.52(16) . . ? C7 C5 C6 111.43(16) . . ? C4 C5 C6 110.74(15) . . ? C7 C5 C8 109.72(16) . . ? C4 C5 C8 106.85(16) . . ? C6 C5 C8 106.35(15) . . ? N5 C6 C5 113.99(15) . . ? N4 C9 C10 127.78(17) . . ? C15 C10 C11 118.58(18) . . ? C15 C10 C9 118.70(17) . . ? C11 C10 C9 122.44(17) . . ? O1 C11 C12 118.42(16) . . ? O1 C11 C10 122.53(17) . . ? C12 C11 C10 119.04(17) . . ? C13 C12 C11 120.40(17) . . ? O3 C13 C12 123.81(17) . . ? O3 C13 C14 115.11(17) . . ? C12 C13 C14 121.08(18) . . ? C15 C14 C13 118.67(19) . . ? C14 C15 C10 122.22(18) . . ? N5 C17 C18 127.33(18) . . ? C23 C18 C19 118.90(17) . . ? C23 C18 C17 118.46(18) . . ? C19 C18 C17 122.41(18) . . ? O2 C19 C18 122.56(16) . . ? O2 C19 C20 118.02(17) . . ? C18 C19 C20 119.36(17) . . ? C21 C20 C19 119.80(18) . . ? O4 C21 C20 123.70(18) . . ? O4 C21 C22 115.30(18) . . ? C20 C21 C22 120.99(18) . . ? C23 C22 C21 119.29(19) . . ? C22 C23 C18 121.62(19) . . ? O7 C25 C26 110.1(3) . . ? C28B N6 C28B 63.5(3) . 2_656 ? C28B N6 C27B 109.9(3) . 2_656 ? C28B N6 C27B 95.0(2) 2_656 2_656 ? C28B N6 C27B 95.0(2) . . ? C28B N6 C27B 109.9(3) 2_656 . ? C27B N6 C27B 150.9(4) 2_656 . ? C28B N6 C27A 154.7(2) . 2_656 ? C28B N6 C27A 112.5(2) 2_656 2_656 ? C27B N6 C27A 44.8(2) 2_656 2_656 ? C27B N6 C27A 109.2(3) . 2_656 ? C28B N6 C28A 55.5(2) . . ? C28B N6 C28A 107.5(3) 2_656 . ? C27B N6 C28A 74.2(2) 2_656 . ? C27B N6 C28A 110.5(2) . . ? C27A N6 C28A 107.1(2) 2_656 . ? C28B N6 C28A 107.5(3) . 2_656 ? C28B N6 C28A 55.5(2) 2_656 2_656 ? C27B N6 C28A 110.5(2) 2_656 2_656 ? C27B N6 C28A 74.2(2) . 2_656 ? C27A N6 C28A 86.6(2) 2_656 2_656 ? C28A N6 C28A 162.1(3) . 2_656 ? C30A C27A C27A 150.8(4) . 2_656 ? N6 C27B C30B 116.2(4) . . ? C29A C28A N6 116.4(7) . . ? C29B C28B N6 115.9(7) . . ? C29B C28B C28B 154.2(8) . 2_656 ? N6 C28B C28B 58.24(17) . 2_656 ? 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 O2 Mn1 N3 C3 -146.2(6) . . . . ? O1 Mn1 N3 C3 127.7(6) . . . . ? N5 Mn1 N3 C3 -55.8(6) . . . . ? N4 Mn1 N3 C3 37.0(6) . . . . ? O5 Mn1 N3 C3 1.2(11) . . . . ? O2 Mn1 N4 C9 -33.1(7) . . . . ? O1 Mn1 N4 C9 19.08(15) . . . . ? N5 Mn1 N4 C9 -156.93(15) . . . . ? N3 Mn1 N4 C9 114.56(15) . . . . ? O5 Mn1 N4 C9 -68.42(15) . . . . ? O2 Mn1 N4 C4 151.9(5) . . . . ? O1 Mn1 N4 C4 -155.93(13) . . . . ? N5 Mn1 N4 C4 28.05(14) . . . . ? N3 Mn1 N4 C4 -60.45(14) . . . . ? O5 Mn1 N4 C4 116.57(13) . . . . ? O2 Mn1 N5 C17 -19.85(14) . . . . ? O1 Mn1 N5 C17 22.9(7) . . . . ? N4 Mn1 N5 C17 155.19(14) . . . . ? N3 Mn1 N5 C17 -117.07(14) . . . . ? O5 Mn1 N5 C17 67.19(14) . . . . ? O2 Mn1 N5 C6 155.94(13) . . . . ? O1 Mn1 N5 C6 -161.3(5) . . . . ? N4 Mn1 N5 C6 -29.02(13) . . . . ? N3 Mn1 N5 C6 58.71(13) . . . . ? O5 Mn1 N5 C6 -117.03(13) . . . . ? O2 Mn1 O1 C11 148.03(14) . . . . ? N5 Mn1 O1 C11 105.1(6) . . . . ? N4 Mn1 O1 C11 -27.24(14) . . . . ? N3 Mn1 O1 C11 -115.11(14) . . . . ? O5 Mn1 O1 C11 60.80(14) . . . . ? O1 Mn1 O2 C19 -146.78(14) . . . . ? N5 Mn1 O2 C19 29.55(14) . . . . ? N4 Mn1 O2 C19 -94.4(6) . . . . ? N3 Mn1 O2 C19 118.23(14) . . . . ? O5 Mn1 O2 C19 -59.03(14) . . . . ? C3 Fe1 C1 N1 162(10) 3_667 . . . ? C3 Fe1 C1 N1 -18(10) . . . . ? C1 Fe1 C1 N1 140(100) 3_667 . . . ? C2 Fe1 C1 N1 -109(10) 3_667 . . . ? C2 Fe1 C1 N1 71(10) . . . . ? C3 Fe1 C2 N2 -166(100) 3_667 . . . ? C3 Fe1 C2 N2 14(7) . . . . ? C1 Fe1 C2 N2 104(7) 3_667 . . . ? C1 Fe1 C2 N2 -76(7) . . . . ? C2 Fe1 C2 N2 29(100) 3_667 . . . ? Mn1 N3 C3 Fe1 41(9) . . . . ? C3 Fe1 C3 N3 59(100) 3_667 . . . ? C1 Fe1 C3 N3 -17(9) 3_667 . . . ? C1 Fe1 C3 N3 163(9) . . . . ? C2 Fe1 C3 N3 -106(9) 3_667 . . . ? C2 Fe1 C3 N3 74(9) . . . . ? C9 N4 C4 C5 134.08(18) . . . . ? Mn1 N4 C4 C5 -50.6(2) . . . . ? N4 C4 C5 C7 -57.7(2) . . . . ? N4 C4 C5 C6 67.0(2) . . . . ? N4 C4 C5 C8 -177.60(15) . . . . ? C17 N5 C6 C5 -131.77(18) . . . . ? Mn1 N5 C6 C5 52.2(2) . . . . ? C7 C5 C6 N5 57.1(2) . . . . ? C4 C5 C6 N5 -67.7(2) . . . . ? C8 C5 C6 N5 176.58(16) . . . . ? C4 N4 C9 C10 170.74(18) . . . . ? Mn1 N4 C9 C10 -4.5(3) . . . . ? N4 C9 C10 C15 174.04(19) . . . . ? N4 C9 C10 C11 -12.1(3) . . . . ? Mn1 O1 C11 C12 -161.70(13) . . . . ? Mn1 O1 C11 C10 19.6(2) . . . . ? C15 C10 C11 O1 178.71(17) . . . . ? C9 C10 C11 O1 4.8(3) . . . . ? C15 C10 C11 C12 0.0(3) . . . . ? C9 C10 C11 C12 -173.88(17) . . . . ? O1 C11 C12 C13 -179.64(16) . . . . ? C10 C11 C12 C13 -0.9(3) . . . . ? C16 O3 C13 C12 -0.1(3) . . . . ? C16 O3 C13 C14 179.64(19) . . . . ? C11 C12 C13 O3 -179.36(18) . . . . ? C11 C12 C13 C14 0.9(3) . . . . ? O3 C13 C14 C15 -179.78(19) . . . . ? C12 C13 C14 C15 -0.1(3) . . . . ? C13 C14 C15 C10 -0.8(3) . . . . ? C11 C10 C15 C14 0.9(3) . . . . ? C9 C10 C15 C14 175.0(2) . . . . ? C6 N5 C17 C18 -171.71(17) . . . . ? Mn1 N5 C17 C18 4.3(3) . . . . ? N5 C17 C18 C23 -173.38(19) . . . . ? N5 C17 C18 C19 12.3(3) . . . . ? Mn1 O2 C19 C18 -22.5(2) . . . . ? Mn1 O2 C19 C20 160.24(12) . . . . ? C23 C18 C19 O2 -177.82(17) . . . . ? C17 C18 C19 O2 -3.5(3) . . . . ? C23 C18 C19 C20 -0.6(3) . . . . ? C17 C18 C19 C20 173.67(17) . . . . ? O2 C19 C20 C21 177.06(16) . . . . ? C18 C19 C20 C21 -0.3(3) . . . . ? C24 O4 C21 C20 1.2(3) . . . . ? C24 O4 C21 C22 -177.76(18) . . . . ? C19 C20 C21 O4 -177.20(17) . . . . ? C19 C20 C21 C22 1.7(3) . . . . ? O4 C21 C22 C23 176.76(19) . . . . ? C20 C21 C22 C23 -2.2(3) . . . . ? C21 C22 C23 C18 1.3(3) . . . . ? C19 C18 C23 C22 0.1(3) . . . . ? C17 C18 C23 C22 -174.4(2) . . . . ? C28B N6 C27B C30B -112.7(4) . . . . ? C28B N6 C27B C30B -176.3(4) 2_656 . . . ? C27B N6 C27B C30B 36.5(3) 2_656 . . . ? C27A N6 C27B C30B 59.9(4) 2_656 . . . ? C28A N6 C27B C30B -57.7(4) . . . . ? C28A N6 C27B C30B 140.5(4) 2_656 . . . ? C28B N6 C28A C29A 30.1(7) . . . . ? C28B N6 C28A C29A 68.4(7) 2_656 . . . ? C27B N6 C28A C29A 158.7(7) 2_656 . . . ? C27B N6 C28A C29A -51.6(8) . . . . ? C27A N6 C28A C29A -170.5(7) 2_656 . . . ? C28A N6 C28A C29A 50.7(7) 2_656 . . . ? C28B N6 C28B C29B -151.2(9) 2_656 . . . ? C27B N6 C28B C29B -65.6(8) 2_656 . . . ? C27B N6 C28B C29B 99.0(8) . . . . ? C27A N6 C28B C29B -64.4(10) 2_656 . . . ? C28A N6 C28B C29B -12.6(8) . . . . ? C28A N6 C28B C29B 174.0(8) 2_656 . . . ? C27B N6 C28B C28B 85.6(3) 2_656 . . 2_656 ? C27B N6 C28B C28B -109.8(3) . . . 2_656 ? C27A N6 C28B C28B 86.8(6) 2_656 . . 2_656 ? C28A N6 C28B C28B 138.6(4) . . . 2_656 ? C28A N6 C28B C28B -34.8(4) 2_656 . . 2_656 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.492 _refine_diff_density_min -0.455 _refine_diff_density_rms 0.059 #===END