data__[Et4N]4[3] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H80 Mn6 N4 O18 Se10' _chemical_formula_sum 'C50 H80 Mn6 N4 O18 Se10' _chemical_formula_weight 2144.42 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' 'Se' 'Se' -0.0929 2.2259 '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 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.9764(3) _cell_length_b 13.6988(4) _cell_length_c 24.3835(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.2890(10) _cell_angle_gamma 90.00 _cell_volume 3663.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 27203 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.944 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2084 _exptl_absorpt_coefficient_mu 6.033 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5436 _exptl_absorpt_correction_T_max 0.6987 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21602 _diffrn_reflns_av_R_equivalents 0.1091 _diffrn_reflns_av_sigmaI/netI 0.1172 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 25.01 _reflns_number_total 6437 _reflns_number_gt 3898 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 19' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1255P)^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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6437 _refine_ls_number_parameters 434 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1354 _refine_ls_R_factor_gt 0.0710 _refine_ls_wR_factor_ref 0.2264 _refine_ls_wR_factor_gt 0.1806 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _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 Se1 Se 1.12066(12) 0.17809(10) 0.15568(6) 0.0427(4) Uani 1 1 d . . . Se2 Se 0.91299(11) 0.18788(9) 0.03379(5) 0.0325(3) Uani 1 1 d . . . Se3 Se 0.82667(10) 0.27968(9) 0.10429(5) 0.0331(3) Uani 1 1 d . . . Se4 Se 1.14413(11) 0.32082(10) 0.10381(6) 0.0381(4) Uani 1 1 d . . . Se5 Se 0.95029(11) 0.42783(9) 0.01601(5) 0.0328(3) Uani 1 1 d . . . Mn1 Mn 0.91533(17) 0.11647(14) 0.12712(8) 0.0346(5) Uani 1 1 d . . . Mn2 Mn 1.09187(17) 0.28378(14) 0.00718(8) 0.0361(5) Uani 1 1 d . . . Mn3 Mn 0.96358(17) 0.42224(13) 0.11981(8) 0.0339(5) Uani 1 1 d . . . O1 O 0.8699(10) 0.0950(8) 0.2437(5) 0.067(3) Uani 1 1 d . . . O2 O 0.6836(9) 0.0130(8) 0.1085(4) 0.062(3) Uani 1 1 d . . . O3 O 1.0495(10) -0.0648(8) 0.1073(5) 0.072(4) Uani 1 1 d . . . O4 O 1.2314(11) 0.0983(8) 0.0090(5) 0.069(3) Uani 1 1 d . . . O5 O 1.0292(13) 0.2658(8) -0.1098(5) 0.078(4) Uani 1 1 d . . . O6 O 1.3098(9) 0.3975(7) -0.0168(5) 0.056(3) Uani 1 1 d . . . O7 O 1.1480(10) 0.5769(8) 0.1392(4) 0.063(3) Uani 1 1 d . . . O8 O 0.7594(10) 0.5564(8) 0.1366(5) 0.064(3) Uani 1 1 d . . . O9 O 0.9773(11) 0.3800(7) 0.2381(5) 0.061(3) Uani 1 1 d . . . N1 N 0.0908(9) 0.2844(7) 0.4165(4) 0.038(3) Uani 1 1 d . . . N2 N 0.5099(9) 0.3114(8) 0.2194(5) 0.040(3) Uani 1 1 d . . . C1 C 0.8920(11) 0.1034(10) 0.1974(6) 0.042(3) Uani 1 1 d . . . C2 C 0.7721(11) 0.0573(9) 0.1135(5) 0.033(3) Uani 1 1 d . . . C3 C 1.0013(13) 0.0050(12) 0.1147(6) 0.050(4) Uani 1 1 d . . . C4 C 1.1729(14) 0.1726(12) 0.0098(6) 0.050(4) Uani 1 1 d . . . C5 C 1.0501(13) 0.2691(9) -0.0645(6) 0.044(3) Uani 1 1 d . . . C6 C 1.2237(12) 0.3550(9) -0.0073(6) 0.041(3) Uani 1 1 d . . . C7 C 1.0755(15) 0.5185(10) 0.1297(6) 0.048(4) Uani 1 1 d . . . C8 C 0.8361(12) 0.5033(10) 0.1271(5) 0.040(3) Uani 1 1 d . . . C9 C 0.9713(12) 0.3940(9) 0.1913(7) 0.043(4) Uani 1 1 d . . . C10 C 0.0218(13) 0.2506(11) 0.3654(6) 0.054(4) Uani 1 1 d . . . H10A H -0.0317 0.1985 0.3750 0.065 Uiso 1 1 d R . . H10B H -0.0253 0.3037 0.3501 0.065 Uiso 1 1 d R . . C11 C 0.0983(19) 0.2108(15) 0.3216(7) 0.093(7) Uani 1 1 d . . . H11A H 0.0488 0.1899 0.2904 0.112 Uiso 1 1 d R . . H11B H 0.1456 0.1567 0.3356 0.112 Uiso 1 1 d R . . H11C H 0.1520 0.2620 0.3107 0.112 Uiso 1 1 d R . . C12 C 0.1705(10) 0.2034(9) 0.4425(6) 0.041(3) Uani 1 1 d . . . H12A H 0.2289 0.1832 0.4165 0.049 Uiso 1 1 d R . . H12B H 0.2125 0.2272 0.4751 0.049 Uiso 1 1 d R . . C13 C 0.0961(15) 0.1122(12) 0.4580(8) 0.073(5) Uani 1 1 d . . . H13A H 0.1494 0.0631 0.4736 0.088 Uiso 1 1 d R . . H13B H 0.0541 0.0868 0.4258 0.088 Uiso 1 1 d R . . H13C H 0.0377 0.1308 0.4844 0.088 Uiso 1 1 d R . . C14 C -0.0028(12) 0.3177(11) 0.4559(6) 0.049(4) Uani 1 1 d . . . H14A H -0.0513 0.3687 0.4392 0.059 Uiso 1 1 d R . . H14B H -0.0541 0.2633 0.4641 0.059 Uiso 1 1 d R . . C15 C 0.0468(14) 0.3553(13) 0.5102(6) 0.064(5) Uani 1 1 d . . . H15A H -0.0186 0.3743 0.5329 0.077 Uiso 1 1 d R . . H15B H 0.0974 0.4109 0.5035 0.077 Uiso 1 1 d R . . H15C H 0.0946 0.3054 0.5284 0.077 Uiso 1 1 d R . . C16 C 0.1803(11) 0.3655(9) 0.4053(6) 0.039(3) Uani 1 1 d . . . H16A H 0.2179 0.3873 0.4393 0.046 Uiso 1 1 d R . . H16B H 0.2416 0.3405 0.3821 0.046 Uiso 1 1 d R . . C17 C 0.1236(13) 0.4538(10) 0.3764(6) 0.052(4) Uani 1 1 d . . . H17A H 0.1849 0.5021 0.3702 0.063 Uiso 1 1 d R . . H17B H 0.0627 0.4808 0.3992 0.063 Uiso 1 1 d R . . H17C H 0.0863 0.4340 0.3419 0.063 Uiso 1 1 d R . . C19 C 0.518(2) 0.1290(14) 0.2337(9) 0.101(7) Uani 1 1 d . . . H19A H 0.5462 0.0695 0.2177 0.151 Uiso 1 1 calc R A 1 H19B H 0.4312 0.1255 0.2373 0.151 Uiso 1 1 calc R A 1 H19C H 0.5571 0.1379 0.2692 0.151 Uiso 1 1 calc R A 1 C21 C 0.3182(16) 0.4119(16) 0.2363(8) 0.096(7) Uani 1 1 d . . . H21A H 0.2315 0.4039 0.2376 0.144 Uiso 1 1 calc R B 1 H21B H 0.3364 0.4589 0.2086 0.144 Uiso 1 1 calc R B 1 H21C H 0.3501 0.4341 0.2713 0.144 Uiso 1 1 calc R B 1 C23 C 0.6955(15) 0.3149(14) 0.2837(7) 0.079(6) Uani 1 1 d . . . H23A H 0.7215 0.3365 0.3198 0.118 Uiso 1 1 calc R C 1 H23B H 0.7425 0.3476 0.2569 0.118 Uiso 1 1 calc R C 1 H23C H 0.7073 0.2457 0.2809 0.118 Uiso 1 1 calc R C 1 C25 C 0.5008(17) 0.3898(14) 0.1253(8) 0.079(6) Uani 1 1 d . . . H25A H 0.5349 0.4404 0.1034 0.119 Uiso 1 1 calc R D 1 H25B H 0.4148 0.4006 0.1280 0.119 Uiso 1 1 calc R D 1 H25C H 0.5141 0.3276 0.1084 0.119 Uiso 1 1 calc R D 1 C18 C 0.548(4) 0.213(3) 0.1975(16) 0.066(12) Uani 0.445(17) 1 d P E 1 H18A H 0.5077 0.2033 0.1617 0.079 Uiso 0.445(17) 1 calc PR E 1 H18B H 0.6349 0.2138 0.1925 0.079 Uiso 0.445(17) 1 calc PR E 1 C20 C 0.374(2) 0.319(2) 0.2232(15) 0.051(10) Uani 0.445(17) 1 d P E 1 H20A H 0.3375 0.2978 0.1883 0.061 Uiso 0.445(17) 1 calc PR E 1 H20B H 0.3493 0.2725 0.2506 0.061 Uiso 0.445(17) 1 calc PR E 1 C22 C 0.568(3) 0.337(2) 0.2741(12) 0.044(9) Uani 0.445(17) 1 d P E 1 H22A H 0.5581 0.4071 0.2794 0.053 Uiso 0.445(17) 1 calc PR E 1 H22B H 0.5232 0.3048 0.3022 0.053 Uiso 0.445(17) 1 calc PR E 1 C24 C 0.557(2) 0.391(2) 0.1784(14) 0.042(9) Uani 0.445(17) 1 d P E 1 H24A H 0.5458 0.4549 0.1944 0.051 Uiso 0.445(17) 1 calc PR E 1 H24B H 0.6444 0.3817 0.1749 0.051 Uiso 0.445(17) 1 calc PR E 1 C18' C 0.457(2) 0.221(2) 0.2485(12) 0.055(8) Uani 0.555(17) 1 d P E 2 H18C H 0.4658 0.2299 0.2879 0.066 Uiso 0.555(17) 1 calc PR E 2 H18D H 0.3708 0.2156 0.2388 0.066 Uiso 0.555(17) 1 calc PR E 2 C20' C 0.455(2) 0.395(2) 0.2484(13) 0.063(9) Uani 0.555(17) 1 d P E 2 H20C H 0.4984 0.4541 0.2388 0.076 Uiso 0.555(17) 1 calc PR E 2 H20D H 0.4682 0.3854 0.2876 0.076 Uiso 0.555(17) 1 calc PR E 2 C22' C 0.642(2) 0.319(2) 0.2298(10) 0.052(8) Uani 0.555(17) 1 d P E 2 H22C H 0.6788 0.2673 0.2089 0.063 Uiso 0.555(17) 1 calc PR E 2 H22D H 0.6672 0.3801 0.2138 0.063 Uiso 0.555(17) 1 calc PR E 2 C24' C 0.473(2) 0.309(2) 0.1587(11) 0.050(8) Uani 0.555(17) 1 d P E 2 H24C H 0.5099 0.2520 0.1430 0.061 Uiso 0.555(17) 1 calc PR E 2 H24D H 0.3853 0.2997 0.1558 0.061 Uiso 0.555(17) 1 calc PR E 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 Se1 0.0398(8) 0.0453(8) 0.0420(9) 0.0040(6) -0.0095(6) -0.0007(6) Se2 0.0325(7) 0.0340(7) 0.0308(8) -0.0028(6) -0.0011(5) -0.0041(5) Se3 0.0287(6) 0.0362(7) 0.0346(8) 0.0025(6) 0.0023(5) -0.0029(5) Se4 0.0321(7) 0.0434(8) 0.0384(8) -0.0038(6) -0.0032(6) -0.0053(6) Se5 0.0328(7) 0.0341(7) 0.0317(7) -0.0003(6) 0.0036(5) -0.0047(5) Mn1 0.0341(10) 0.0341(11) 0.0355(12) 0.0062(9) -0.0004(8) -0.0022(8) Mn2 0.0345(10) 0.0380(11) 0.0361(12) -0.0046(9) 0.0054(9) -0.0035(9) Mn3 0.0363(10) 0.0358(11) 0.0300(11) -0.0052(9) 0.0038(8) -0.0053(9) O1 0.082(8) 0.083(8) 0.039(7) 0.016(6) 0.015(6) 0.004(6) O2 0.044(6) 0.069(7) 0.072(8) 0.013(6) 0.002(5) -0.020(6) O3 0.060(7) 0.043(6) 0.112(11) -0.007(6) 0.008(6) 0.026(6) O4 0.074(8) 0.051(7) 0.084(9) 0.000(6) 0.008(6) 0.007(6) O5 0.143(12) 0.055(7) 0.037(7) -0.012(6) 0.002(7) -0.013(7) O6 0.038(6) 0.052(6) 0.079(8) 0.000(5) 0.022(5) -0.005(5) O7 0.071(7) 0.058(7) 0.061(7) 0.001(6) 0.002(6) -0.029(6) O8 0.060(7) 0.054(7) 0.079(8) 0.000(6) 0.023(6) 0.007(6) O9 0.089(8) 0.054(7) 0.042(7) 0.002(5) 0.011(6) -0.010(6) N1 0.034(6) 0.037(6) 0.043(7) -0.001(5) -0.009(5) -0.004(5) N2 0.030(6) 0.050(7) 0.039(7) 0.001(6) 0.000(5) -0.004(5) C1 0.035(7) 0.042(8) 0.049(10) 0.011(7) 0.004(7) 0.004(6) C2 0.035(7) 0.029(7) 0.036(8) 0.000(6) 0.007(6) -0.012(6) C3 0.049(9) 0.066(11) 0.034(9) 0.009(8) -0.007(7) -0.006(8) C4 0.057(9) 0.058(10) 0.032(8) 0.002(7) -0.011(7) -0.039(8) C5 0.063(9) 0.032(8) 0.038(9) -0.002(7) 0.017(7) -0.010(7) C6 0.033(7) 0.033(7) 0.059(10) -0.007(7) 0.022(7) 0.003(6) C7 0.074(10) 0.034(8) 0.037(9) -0.005(7) 0.010(7) -0.009(8) C8 0.040(8) 0.045(8) 0.036(8) -0.004(6) 0.009(6) -0.008(7) C9 0.040(8) 0.032(8) 0.058(11) -0.005(7) 0.006(7) -0.022(6) C10 0.042(8) 0.052(9) 0.067(11) -0.001(8) -0.026(8) 0.003(7) C11 0.120(16) 0.124(17) 0.033(10) -0.039(11) -0.015(10) 0.037(13) C12 0.022(6) 0.054(9) 0.046(9) 0.005(7) -0.008(6) 0.012(6) C13 0.062(11) 0.058(11) 0.098(15) 0.007(10) -0.027(10) 0.010(9) C14 0.031(7) 0.065(10) 0.052(10) 0.000(8) 0.007(6) 0.013(7) C15 0.063(10) 0.095(13) 0.036(9) 0.000(9) 0.014(8) 0.030(9) C16 0.028(6) 0.040(8) 0.048(9) -0.004(7) 0.005(6) -0.003(6) C17 0.037(8) 0.060(9) 0.059(10) 0.012(8) 0.000(7) -0.003(7) C19 0.120(18) 0.070(14) 0.110(18) 0.029(13) -0.016(14) -0.014(13) C21 0.053(11) 0.16(2) 0.080(15) -0.013(13) 0.012(10) 0.045(12) C23 0.063(11) 0.109(15) 0.063(12) -0.033(10) -0.020(9) 0.021(10) C25 0.090(13) 0.076(12) 0.073(14) 0.041(11) 0.027(11) 0.022(10) C18 0.07(3) 0.06(3) 0.06(3) 0.02(2) -0.03(2) -0.01(2) C20 0.024(15) 0.07(2) 0.06(2) -0.013(18) -0.009(14) -0.021(16) C22 0.050(19) 0.05(2) 0.030(18) -0.008(15) 0.023(15) 0.001(16) C24 0.024(15) 0.038(18) 0.07(2) -0.003(16) 0.010(15) -0.012(13) C18' 0.037(14) 0.07(2) 0.057(19) 0.014(15) 0.004(13) -0.007(14) C20' 0.055(17) 0.054(17) 0.08(2) -0.034(16) -0.002(15) 0.018(14) C22' 0.055(16) 0.08(2) 0.023(14) -0.009(13) -0.013(12) -0.005(14) C24' 0.029(13) 0.08(2) 0.044(17) -0.028(15) -0.003(11) 0.001(13) _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 Se1 Se4 2.3483(19) . ? Se1 Mn1 2.480(2) . ? Se2 Se3 2.3590(18) . ? Se2 Mn2 2.471(2) . ? Se2 Mn1 2.476(2) . ? Se3 Mn3 2.484(2) . ? Se3 Mn1 2.492(2) . ? Se4 Mn2 2.456(2) . ? Se4 Mn3 2.464(2) . ? Se5 Se5 2.404(2) 3_765 ? Se5 Mn2 2.526(2) . ? Se5 Mn3 2.531(2) . ? Mn1 C1 1.752(16) . ? Mn1 C2 1.788(12) . ? Mn1 C3 1.827(18) . ? Mn2 C4 1.763(18) . ? Mn2 C6 1.792(14) . ? Mn2 C5 1.800(16) . ? Mn3 C9 1.784(17) . ? Mn3 C8 1.801(15) . ? Mn3 C7 1.812(15) . ? O1 C1 1.169(16) . ? O2 C2 1.148(14) . ? O3 C3 1.111(17) . ? O4 C4 1.205(18) . ? O5 C5 1.122(16) . ? O6 C6 1.142(15) . ? O7 C7 1.145(16) . ? O8 C8 1.144(15) . ? O9 C9 1.158(17) . ? N1 C14 1.505(17) . ? N1 C16 1.515(16) . ? N1 C10 1.505(17) . ? N1 C12 1.535(15) . ? N2 C22' 1.46(3) . ? N2 C20' 1.49(3) . ? N2 C20 1.51(3) . ? N2 C22 1.50(3) . ? N2 C18 1.51(4) . ? N2 C24' 1.52(3) . ? N2 C18' 1.55(3) . ? N2 C24 1.58(3) . ? C10 C11 1.49(2) . ? C10 H10A 0.9599 . ? C10 H10B 0.9600 . ? C11 H11A 0.9599 . ? C11 H11B 0.9600 . ? C11 H11C 0.9599 . ? C12 C13 1.55(2) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9601 . ? C14 C15 1.50(2) . ? C14 H14A 0.9601 . ? C14 H14B 0.9600 . ? C15 H15A 0.9601 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.520(18) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9601 . ? C19 C18' 1.47(3) . ? C19 C18 1.50(4) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C21 C20 1.45(4) . ? C21 C20' 1.54(3) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C23 C22' 1.42(3) . ? C23 C22 1.44(3) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C25 C24 1.41(3) . ? C25 C24' 1.41(3) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C18' H18C 0.9700 . ? C18' H18D 0.9700 . ? C20' H20C 0.9700 . ? C20' H20D 0.9700 . ? C22' H22C 0.9700 . ? C22' H22D 0.9700 . ? C24' H24C 0.9700 . ? C24' H24D 0.9700 . ? 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 Se4 Se1 Mn1 104.49(7) . . ? Se3 Se2 Mn2 104.74(7) . . ? Se3 Se2 Mn1 62.00(6) . . ? Mn2 Se2 Mn1 118.17(8) . . ? Se2 Se3 Mn3 105.78(7) . . ? Se2 Se3 Mn1 61.31(6) . . ? Mn3 Se3 Mn1 116.28(8) . . ? Se1 Se4 Mn2 108.56(7) . . ? Se1 Se4 Mn3 106.14(8) . . ? Mn2 Se4 Mn3 96.31(8) . . ? Se5 Se5 Mn2 109.03(9) 3_765 . ? Se5 Se5 Mn3 109.93(8) 3_765 . ? Mn2 Se5 Mn3 92.89(7) . . ? C1 Mn1 C2 88.5(6) . . ? C1 Mn1 C3 100.0(6) . . ? C2 Mn1 C3 92.7(6) . . ? C1 Mn1 Se2 160.5(4) . . ? C2 Mn1 Se2 91.8(4) . . ? C3 Mn1 Se2 99.4(5) . . ? C1 Mn1 Se1 85.8(4) . . ? C2 Mn1 Se1 171.4(4) . . ? C3 Mn1 Se1 82.0(4) . . ? Se2 Mn1 Se1 95.71(8) . . ? C1 Mn1 Se3 103.8(4) . . ? C2 Mn1 Se3 91.9(4) . . ? C3 Mn1 Se3 155.8(5) . . ? Se2 Mn1 Se3 56.69(6) . . ? Se1 Mn1 Se3 95.72(8) . . ? C4 Mn2 C6 93.9(6) . . ? C4 Mn2 C5 92.7(6) . . ? C6 Mn2 C5 92.6(6) . . ? C4 Mn2 Se4 92.6(4) . . ? C6 Mn2 Se4 85.3(5) . . ? C5 Mn2 Se4 174.4(4) . . ? C4 Mn2 Se2 86.3(4) . . ? C6 Mn2 Se2 176.1(5) . . ? C5 Mn2 Se2 91.2(4) . . ? Se4 Mn2 Se2 90.89(8) . . ? C4 Mn2 Se5 169.3(5) . . ? C6 Mn2 Se5 95.5(4) . . ? C5 Mn2 Se5 92.1(5) . . ? Se4 Mn2 Se5 82.98(7) . . ? Se2 Mn2 Se5 83.97(7) . . ? C9 Mn3 C8 92.5(6) . . ? C9 Mn3 C7 91.3(6) . . ? C8 Mn3 C7 93.6(6) . . ? C9 Mn3 Se4 91.5(5) . . ? C8 Mn3 Se4 175.1(4) . . ? C7 Mn3 Se4 83.5(5) . . ? C9 Mn3 Se3 89.0(4) . . ? C8 Mn3 Se3 91.8(4) . . ? C7 Mn3 Se3 174.5(5) . . ? Se4 Mn3 Se3 91.03(7) . . ? C9 Mn3 Se5 169.2(4) . . ? C8 Mn3 Se5 93.8(4) . . ? C7 Mn3 Se5 97.1(5) . . ? Se4 Mn3 Se5 82.72(7) . . ? Se3 Mn3 Se5 82.01(7) . . ? C14 N1 C16 110.9(10) . . ? C14 N1 C10 106.7(10) . . ? C16 N1 C10 112.6(11) . . ? C14 N1 C12 110.4(11) . . ? C16 N1 C12 104.0(9) . . ? C10 N1 C12 112.3(10) . . ? C22' N2 C20' 106.2(16) . . ? C22' N2 C20 164.2(19) . . ? C20' N2 C20 59.7(17) . . ? C22' N2 C22 56.3(15) . . ? C20' N2 C22 63.9(17) . . ? C20 N2 C22 108.6(19) . . ? C22' N2 C18 80.8(18) . . ? C20' N2 C18 168(2) . . ? C20 N2 C18 112(2) . . ? C22 N2 C18 114.4(19) . . ? C22' N2 C24' 113.2(16) . . ? C20' N2 C24' 112.4(17) . . ? C20 N2 C24' 80.5(17) . . ? C22 N2 C24' 163.5(18) . . ? C18 N2 C24' 72.9(17) . . ? C22' N2 C18' 111.2(16) . . ? C20' N2 C18' 103.6(19) . . ? C20 N2 C18' 68.9(17) . . ? C22 N2 C18' 86.5(18) . . ? C18 N2 C18' 64.1(18) . . ? C24' N2 C18' 109.9(16) . . ? C22' N2 C24 73.2(16) . . ? C20' N2 C24 85.4(18) . . ? C20 N2 C24 110.1(18) . . ? C22 N2 C24 104.9(18) . . ? C18 N2 C24 107(2) . . ? C24' N2 C24 58.6(16) . . ? C18' N2 C24 167.9(18) . . ? O1 C1 Mn1 176.4(12) . . ? O2 C2 Mn1 173.4(12) . . ? O3 C3 Mn1 177.3(13) . . ? O4 C4 Mn2 176.3(13) . . ? O5 C5 Mn2 174.9(13) . . ? O6 C6 Mn2 177.7(11) . . ? O7 C7 Mn3 175.6(13) . . ? O8 C8 Mn3 173.5(13) . . ? O9 C9 Mn3 177.0(11) . . ? C11 C10 N1 115.3(12) . . ? C11 C10 H10A 105.8 . . ? N1 C10 H10A 108.6 . . ? C11 C10 H10B 108.0 . . ? N1 C10 H10B 109.6 . . ? H10A C10 H10B 109.5 . . ? C10 C11 H11A 111.0 . . ? C10 C11 H11B 109.8 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 107.6 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 N1 112.7(10) . . ? C13 C12 H12A 107.7 . . ? N1 C12 H12A 108.6 . . ? C13 C12 H12B 108.2 . . ? N1 C12 H12B 110.1 . . ? H12A C12 H12B 109.5 . . ? C12 C13 H13A 110.1 . . ? C12 C13 H13B 109.4 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 108.9 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C14 C15 115.7(11) . . ? N1 C14 H14A 109.3 . . ? C15 C14 H14A 107.5 . . ? N1 C14 H14B 108.5 . . ? C15 C14 H14B 106.2 . . ? H14A C14 H14B 109.5 . . ? C14 C15 H15A 110.4 . . ? C14 C15 H15B 108.3 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.6 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C16 C17 114.3(10) . . ? N1 C16 H16A 109.4 . . ? C17 C16 H16A 107.9 . . ? N1 C16 H16B 108.6 . . ? C17 C16 H16B 107.1 . . ? H16A C16 H16B 109.5 . . ? C16 C17 H17A 110.2 . . ? C16 C17 H17B 108.7 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C18' C19 C18 66(2) . . ? C18' C19 H19A 168.4 . . ? C18 C19 H19A 109.5 . . ? C18' C19 H19B 63.9 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18' C19 H19C 82.0 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C20 C21 C20' 59.8(15) . . ? C20 C21 H21A 109.5 . . ? C20' C21 H21A 160.1 . . ? C20 C21 H21B 109.5 . . ? C20' C21 H21B 90.3 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? C20' C21 H21C 63.7 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C22' C23 C22 58.5(16) . . ? C22' C23 H23A 158.9 . . ? C22 C23 H23A 109.5 . . ? C22' C23 H23B 64.2 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22' C23 H23C 91.4 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C24 C25 C24' 65.0(16) . . ? C24 C25 H25A 109.5 . . ? C24' C25 H25A 169.5 . . ? C24 C25 H25B 109.5 . . ? C24' C25 H25B 81.0 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? C24' C25 H25C 66.1 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C19 C18 N2 114(3) . . ? C19 C18 H18A 108.7 . . ? N2 C18 H18A 108.7 . . ? C19 C18 H18B 108.7 . . ? N2 C18 H18B 108.7 . . ? H18A C18 H18B 107.6 . . ? C21 C20 N2 120(2) . . ? C21 C20 H20A 107.3 . . ? N2 C20 H20A 107.3 . . ? C21 C20 H20B 107.3 . . ? N2 C20 H20B 107.3 . . ? H20A C20 H20B 106.9 . . ? C23 C22 N2 118(2) . . ? C23 C22 H22A 107.8 . . ? N2 C22 H22A 107.8 . . ? C23 C22 H22B 107.8 . . ? N2 C22 H22B 107.8 . . ? H22A C22 H22B 107.1 . . ? C25 C24 N2 115.3(19) . . ? C25 C24 H24A 108.5 . . ? N2 C24 H24A 108.5 . . ? C25 C24 H24B 108.5 . . ? N2 C24 H24B 108.5 . . ? H24A C24 H24B 107.5 . . ? C19 C18' N2 112.9(19) . . ? C19 C18' H18C 109.0 . . ? N2 C18' H18C 109.0 . . ? C19 C18' H18D 109.0 . . ? N2 C18' H18D 109.0 . . ? H18C C18' H18D 107.8 . . ? N2 C20' C21 115.7(19) . . ? N2 C20' H20C 108.4 . . ? C21 C20' H20C 108.4 . . ? N2 C20' H20D 108.4 . . ? C21 C20' H20D 108.4 . . ? H20C C20' H20D 107.4 . . ? C23 C22' N2 122(2) . . ? C23 C22' H22C 106.9 . . ? N2 C22' H22C 106.9 . . ? C23 C22' H22D 106.9 . . ? N2 C22' H22D 106.9 . . ? H22C C22' H22D 106.7 . . ? C25 C24' N2 119.5(19) . . ? C25 C24' H24C 107.5 . . ? N2 C24' H24C 107.5 . . ? C25 C24' H24D 107.5 . . ? N2 C24' H24D 107.5 . . ? H24C C24' H24D 107.0 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.837 _refine_diff_density_min -1.663 _refine_diff_density_rms 0.390