Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_oh37 _database_code_CSD 189526 _journal_coden_Cambridge 182 loop_ _publ_author_name 'Sweigart, D.' 'Carpenter, Gene B.' 'Oh, Moonhyun' _publ_contact_author_name 'Prof D Sweigart' _publ_contact_author_address ; Department of Chemistry Brown University Providence Rhode Island 02912 UNITED STATES OF AMERICA ; _publ_contact_author_email '?' _publ_requested_journal Chemical Commuications _publ_section_title ; A coordination network containing metal-organometallic secondary building units based on n-bonded benzoquinone complexes ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H11 Mn3 O10.50 S0.50' _chemical_formula_weight 588.13 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' '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 16.7980(3) _cell_length_b 16.7980(3) _cell_length_c 16.2379(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4581.9(2) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 8276 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 21.97 _exptl_crystal_description tablet _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.705 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2336 _exptl_absorpt_coefficient_mu 1.727 _exptl_absorpt_correction_type 'empirical (SADABS)' _exptl_absorpt_correction_T_min 0.6720 _exptl_absorpt_correction_T_max 0.8886 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39440 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 25.03 _reflns_number_total 4056 _reflns_number_gt 3506 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _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^)+(0.0774P)^2^+1.9037P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(3) _refine_ls_number_reflns 4056 _refine_ls_number_parameters 312 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1249 _refine_ls_wR_factor_gt 0.1179 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.082 _refine_ls_shift/su_mean 0.014 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 0.37418(4) 0.26202(4) 0.44435(5) 0.04242(19) Uani 1 1 d . . . O1 O 0.25569(18) 0.3196(2) 0.4306(2) 0.0465(8) Uani 1 1 d . . . C1 C 0.1976(3) 0.3147(3) 0.3797(3) 0.0421(10) Uani 1 1 d . . . C2 C 0.1976(3) 0.2658(3) 0.3098(3) 0.0529(12) Uani 1 1 d . . . H2A H 0.2451 0.2424 0.2930 0.063 Uiso 1 1 calc R . . C3 C 0.1278(3) 0.2509(4) 0.2642(4) 0.0624(14) Uani 1 1 d . . . H3A H 0.1307 0.2175 0.2186 0.075 Uiso 1 1 calc R . . C4 C 0.0540(3) 0.2847(4) 0.2851(3) 0.0544(13) Uani 1 1 d . . . C5 C 0.0606(3) 0.3504(4) 0.3408(3) 0.0565(14) Uani 1 1 d . . . H5A H 0.0170 0.3838 0.3477 0.068 Uiso 1 1 calc R . . C6 C 0.1301(3) 0.3664(3) 0.3852(3) 0.0484(11) Uani 1 1 d . . . H6A H 0.1324 0.4112 0.4188 0.058 Uiso 1 1 calc R . . O2 O 0.4878(2) 0.2372(3) 0.4972(3) 0.0721(12) Uani 1 1 d . . . Mn2 Mn 0.15595(5) 0.37576(6) 0.25550(5) 0.0621(3) Uani 1 1 d . . . C15 C 0.2042(7) 0.3563(10) 0.1617(7) 0.167(6) Uani 1 1 d . . . O6 O 0.2282(8) 0.3345(11) 0.0949(6) 0.290(8) Uani 1 1 d . . . C16 C 0.0880(5) 0.4367(5) 0.1993(6) 0.124(4) Uani 1 1 d . . . O7 O 0.0427(5) 0.4778(6) 0.1707(7) 0.200(5) Uani 1 1 d . . . C17 C 0.2242(8) 0.4529(8) 0.2733(8) 0.189(7) Uani 1 1 d . . . O8 O 0.2702(10) 0.5006(9) 0.2865(9) 0.358(12) Uani 1 1 d . . . O3 O 0.3488(3) 0.1461(2) 0.4025(2) 0.0677(11) Uani 1 1 d . . . C7 C 0.3129(4) 0.0872(3) 0.4347(3) 0.0542(13) Uani 1 1 d . . . C8 C 0.3492(3) 0.0138(3) 0.4530(3) 0.0521(12) Uani 1 1 d . . . H8A H 0.4006 0.0049 0.4339 0.062 Uiso 1 1 calc R . . C9 C 0.3121(3) -0.0463(3) 0.4982(3) 0.0500(11) Uani 1 1 d . . . H9A H 0.3399 -0.0930 0.5090 0.060 Uiso 1 1 calc R . . C10 C 0.2321(3) -0.0384(3) 0.5287(3) 0.0508(12) Uani 1 1 d . . . C11 C 0.1895(4) 0.0248(4) 0.4914(4) 0.0684(16) Uani 1 1 d . . . H11A H 0.1344 0.0266 0.4967 0.082 Uiso 1 1 calc R . . C12 C 0.2286(4) 0.0853(3) 0.4463(4) 0.0624(15) Uani 1 1 d . . . H12A H 0.1981 0.1257 0.4232 0.075 Uiso 1 1 calc R . . O4 O 0.4138(2) 0.3009(2) 0.3286(2) 0.0612(10) Uani 1 1 d . . . Mn3 Mn 0.24743(7) -0.02793(5) 0.38465(5) 0.0679(3) Uani 1 1 d . . . C18 C 0.2957(8) -0.1162(8) 0.3494(8) 0.164(5) Uani 1 1 d . . . O9 O 0.3288(11) -0.1714(9) 0.3279(10) 0.391(14) Uani 1 1 d . . . C19 C 0.2446(11) 0.0190(7) 0.2869(6) 0.184(8) Uani 1 1 d . . . O10 O 0.2440(11) 0.0529(6) 0.2264(5) 0.282(9) Uani 1 1 d . . . C20 C 0.1546(7) -0.0781(7) 0.3652(8) 0.149(5) Uani 1 1 d . . . O11 O 0.0961(7) -0.1123(8) 0.3577(9) 0.266(7) Uani 1 1 d . . . O5 O 0.3852(2) 0.3852(2) 0.5000 0.0631(14) Uani 1 2 d S . . S1 S 0.4332(3) 0.4594(2) 0.5135(4) 0.1070(18) Uani 0.50 1 d PD . . C13 C 0.5234(11) 0.4422(13) 0.4640(17) 0.195(16) Uani 0.50 1 d PD . . H13A H 0.5193 0.4581 0.4074 0.293 Uiso 0.50 1 calc PR . . H13B H 0.5362 0.3866 0.4670 0.293 Uiso 0.50 1 calc PR . . H13C H 0.5646 0.4725 0.4905 0.293 Uiso 0.50 1 calc PR . . C14 C 0.4898(10) 0.4169(13) 0.6055(11) 0.140(9) Uani 0.50 1 d PD . . H14A H 0.4557 0.4167 0.6530 0.210 Uiso 0.50 1 calc PR . . H14B H 0.5357 0.4493 0.6165 0.210 Uiso 0.50 1 calc PR . . H14C H 0.5064 0.3635 0.5935 0.210 Uiso 0.50 1 calc PR . . 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 0.0398(4) 0.0396(4) 0.0479(4) 0.0022(3) 0.0083(3) 0.0053(3) O1 0.0391(17) 0.0570(19) 0.0435(18) -0.0068(15) -0.0076(15) 0.0087(14) C1 0.039(2) 0.047(3) 0.040(2) 0.002(2) 0.003(2) -0.0015(19) C2 0.052(3) 0.063(3) 0.044(3) -0.006(3) -0.004(2) 0.009(2) C3 0.064(3) 0.070(3) 0.054(3) -0.015(3) -0.008(3) 0.000(3) C4 0.050(3) 0.073(4) 0.040(3) 0.008(2) -0.007(2) -0.018(3) C5 0.036(2) 0.079(4) 0.055(3) 0.004(3) 0.007(2) 0.011(2) C6 0.043(2) 0.055(3) 0.047(3) -0.005(2) -0.002(2) 0.008(2) O2 0.049(2) 0.105(3) 0.062(2) 0.001(2) 0.0074(18) 0.023(2) Mn2 0.0439(4) 0.0859(6) 0.0566(5) 0.0265(5) -0.0032(4) -0.0081(4) C15 0.120(8) 0.276(16) 0.105(7) 0.080(10) 0.050(6) 0.057(10) O6 0.255(13) 0.50(2) 0.112(7) 0.054(10) 0.104(8) 0.096(15) C16 0.085(5) 0.126(7) 0.161(9) 0.104(7) -0.029(6) -0.017(5) O7 0.120(6) 0.205(9) 0.276(11) 0.169(9) -0.044(6) 0.001(5) C17 0.179(11) 0.205(13) 0.183(12) 0.105(10) -0.093(10) -0.132(11) O8 0.393(19) 0.364(17) 0.315(17) 0.170(14) -0.171(15) -0.322(16) O3 0.104(3) 0.0356(18) 0.064(2) -0.0005(16) 0.030(2) -0.0103(19) C7 0.078(4) 0.045(3) 0.039(3) -0.004(2) 0.013(3) -0.005(2) C8 0.058(3) 0.046(3) 0.051(3) -0.001(2) 0.013(2) -0.002(2) C9 0.053(3) 0.047(3) 0.051(3) 0.003(2) -0.005(2) -0.001(2) C10 0.051(3) 0.045(3) 0.056(3) 0.007(2) -0.008(2) -0.009(2) C11 0.052(3) 0.076(4) 0.077(4) 0.024(3) 0.005(3) 0.007(3) C12 0.070(4) 0.056(3) 0.061(3) 0.020(3) 0.013(3) 0.013(3) O4 0.067(2) 0.057(2) 0.059(2) 0.0129(19) 0.025(2) 0.0149(19) Mn3 0.0953(8) 0.0574(5) 0.0511(5) 0.0030(4) -0.0148(5) -0.0117(5) C18 0.173(11) 0.173(11) 0.146(10) -0.102(9) -0.040(8) 0.022(9) O9 0.44(2) 0.347(18) 0.38(2) -0.301(18) -0.217(18) 0.272(18) C19 0.36(2) 0.125(8) 0.064(6) 0.012(5) -0.034(9) -0.100(11) O10 0.59(3) 0.193(9) 0.066(5) 0.027(5) -0.021(8) -0.132(13) C20 0.159(10) 0.116(7) 0.171(11) 0.007(7) -0.101(9) -0.035(8) O11 0.173(9) 0.279(14) 0.345(17) -0.050(12) -0.105(11) -0.104(9) O5 0.0530(18) 0.0530(18) 0.083(4) -0.007(2) 0.007(2) -0.006(2) S1 0.072(3) 0.072(3) 0.178(6) -0.051(3) 0.037(3) -0.030(3) C13 0.117(17) 0.132(19) 0.34(4) -0.09(2) 0.10(2) -0.061(15) C14 0.078(11) 0.18(2) 0.16(2) -0.080(17) -0.047(12) 0.012(12) _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 O4 2.099(4) . ? Mn1 O3 2.106(3) . ? Mn1 O2 2.134(4) . ? Mn1 O1 2.224(3) . ? Mn1 O1 2.231(3) 7_556 ? Mn1 O5 2.266(4) . ? Mn1 Mn1 3.2195(14) 7_556 ? O1 C1 1.282(6) . ? O1 Mn1 2.231(3) 7_556 ? C1 C2 1.401(7) . ? C1 C6 1.432(7) . ? C1 Mn2 2.368(5) . ? C2 C3 1.408(8) . ? C2 Mn2 2.164(5) . ? C3 C4 1.405(8) . ? C3 Mn2 2.154(6) . ? C4 O2 1.283(6) 6_455 ? C4 C5 1.431(8) . ? C4 Mn2 2.346(5) . ? C5 C6 1.398(7) . ? C5 Mn2 2.159(5) . ? C6 Mn2 2.157(5) . ? O2 C4 1.283(6) 6 ? Mn2 C17 1.754(10) . ? Mn2 C15 1.756(11) . ? Mn2 C16 1.785(8) . ? C15 O6 1.214(15) . ? C16 O7 1.128(9) . ? C17 O8 1.133(12) . ? O3 C7 1.271(6) . ? C7 C8 1.408(7) . ? C7 C12 1.428(8) . ? C7 Mn3 2.369(5) . ? C8 C9 1.396(7) . ? C8 Mn3 2.155(6) . ? C9 C10 1.438(7) . ? C9 Mn3 2.162(5) . ? C10 O4 1.268(6) 3_545 ? C10 C11 1.416(7) . ? C10 Mn3 2.360(5) . ? C11 C12 1.414(8) . ? C11 Mn3 2.177(7) . ? C12 Mn3 2.172(6) . ? O4 C10 1.268(6) 4_554 ? Mn3 C19 1.773(10) . ? Mn3 C18 1.784(13) . ? Mn3 C20 1.801(10) . ? C18 O9 1.136(13) . ? C19 O10 1.135(12) . ? C20 O11 1.145(13) . ? O5 S1 1.500(6) . ? O5 S1 1.500(6) 7_556 ? O5 Mn1 2.266(4) 7_556 ? S1 C13 1.738(14) . ? S1 C14 1.909(15) . ? 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 O4 Mn1 O3 93.62(15) . . ? O4 Mn1 O2 97.86(16) . . ? O3 Mn1 O2 97.45(19) . . ? O4 Mn1 O1 93.36(14) . . ? O3 Mn1 O1 100.86(16) . . ? O2 Mn1 O1 157.83(15) . . ? O4 Mn1 O1 163.90(13) . 7_556 ? O3 Mn1 O1 99.58(13) . 7_556 ? O2 Mn1 O1 89.58(14) . 7_556 ? O1 Mn1 O1 75.19(14) . 7_556 ? O4 Mn1 O5 92.70(13) . . ? O3 Mn1 O5 171.80(14) . . ? O2 Mn1 O5 86.86(14) . . ? O1 Mn1 O5 73.53(11) . . ? O1 Mn1 O5 73.39(11) 7_556 . ? O4 Mn1 Mn1 120.43(11) . 7_556 ? O3 Mn1 Mn1 127.15(11) . 7_556 ? O2 Mn1 Mn1 114.35(12) . 7_556 ? O1 Mn1 Mn1 43.82(8) . 7_556 ? O1 Mn1 Mn1 43.64(8) 7_556 7_556 ? O5 Mn1 Mn1 44.72(9) . 7_556 ? C1 O1 Mn1 136.0(3) . . ? C1 O1 Mn1 130.5(3) . 7_556 ? Mn1 O1 Mn1 92.54(12) . 7_556 ? O1 C1 C2 124.0(4) . . ? O1 C1 C6 121.6(4) . . ? C2 C1 C6 114.1(4) . . ? O1 C1 Mn2 138.3(3) . . ? C2 C1 Mn2 64.2(3) . . ? C6 C1 Mn2 63.7(3) . . ? C1 C2 C3 121.9(5) . . ? C1 C2 Mn2 80.1(3) . . ? C3 C2 Mn2 70.6(3) . . ? C4 C3 C2 122.4(5) . . ? C4 C3 Mn2 79.4(3) . . ? C2 C3 Mn2 71.3(3) . . ? O2 C4 C3 123.4(5) 6_455 . ? O2 C4 C5 123.1(5) 6_455 . ? C3 C4 C5 113.3(4) . . ? O2 C4 Mn2 137.3(4) 6_455 . ? C3 C4 Mn2 64.5(3) . . ? C5 C4 Mn2 64.5(3) . . ? C6 C5 C4 122.7(5) . . ? C6 C5 Mn2 71.0(3) . . ? C4 C5 Mn2 78.7(3) . . ? C5 C6 C1 120.7(5) . . ? C5 C6 Mn2 71.2(3) . . ? C1 C6 Mn2 79.8(3) . . ? C4 O2 Mn1 131.8(4) 6 . ? C17 Mn2 C15 88.8(7) . . ? C17 Mn2 C16 94.5(5) . . ? C15 Mn2 C16 87.6(5) . . ? C17 Mn2 C3 148.4(5) . . ? C15 Mn2 C3 88.7(6) . . ? C16 Mn2 C3 116.9(3) . . ? C17 Mn2 C6 91.4(5) . . ? C15 Mn2 C6 157.9(4) . . ? C16 Mn2 C6 114.3(4) . . ? C3 Mn2 C6 79.7(2) . . ? C17 Mn2 C5 121.7(6) . . ? C15 Mn2 C5 149.5(6) . . ? C16 Mn2 C5 88.1(3) . . ? C3 Mn2 C5 66.6(2) . . ? C6 Mn2 C5 37.8(2) . . ? C17 Mn2 C2 110.6(5) . . ? C15 Mn2 C2 92.6(4) . . ? C16 Mn2 C2 154.9(3) . . ? C3 Mn2 C2 38.1(2) . . ? C6 Mn2 C2 66.75(19) . . ? C5 Mn2 C2 79.0(2) . . ? C17 Mn2 C4 157.7(5) . . ? C15 Mn2 C4 113.2(6) . . ? C16 Mn2 C4 90.7(3) . . ? C3 Mn2 C4 36.1(2) . . ? C6 Mn2 C4 66.76(19) . . ? C5 Mn2 C4 36.7(2) . . ? C2 Mn2 C4 66.2(2) . . ? C17 Mn2 C1 89.2(4) . . ? C15 Mn2 C1 121.4(4) . . ? C16 Mn2 C1 150.8(4) . . ? C3 Mn2 C1 65.60(19) . . ? C6 Mn2 C1 36.52(17) . . ? C5 Mn2 C1 65.63(18) . . ? C2 Mn2 C1 35.66(17) . . ? C4 Mn2 C1 76.02(17) . . ? O6 C15 Mn2 169.9(16) . . ? O7 C16 Mn2 173.6(12) . . ? O8 C17 Mn2 177.2(15) . . ? C7 O3 Mn1 133.1(3) . . ? O3 C7 C8 124.2(5) . . ? O3 C7 C12 122.9(5) . . ? C8 C7 C12 112.4(5) . . ? O3 C7 Mn3 135.7(4) . . ? C8 C7 Mn3 63.8(3) . . ? C12 C7 Mn3 64.3(3) . . ? C9 C8 C7 123.5(5) . . ? C9 C8 Mn3 71.4(3) . . ? C7 C8 Mn3 80.4(3) . . ? C8 C9 C10 122.1(5) . . ? C8 C9 Mn3 70.9(3) . . ? C10 C9 Mn3 79.1(3) . . ? O4 C10 C11 121.8(5) 3_545 . ? O4 C10 C9 124.7(5) 3_545 . ? C11 C10 C9 113.2(5) . . ? O4 C10 Mn3 136.7(4) 3_545 . ? C11 C10 Mn3 64.9(3) . . ? C9 C10 Mn3 64.1(3) . . ? C12 C11 C10 121.6(5) . . ? C12 C11 Mn3 70.8(4) . . ? C10 C11 Mn3 79.0(4) . . ? C11 C12 C7 123.1(5) . . ? C11 C12 Mn3 71.2(4) . . ? C7 C12 Mn3 79.3(3) . . ? C10 O4 Mn1 129.6(3) 4_554 . ? C19 Mn3 C18 95.4(7) . . ? C19 Mn3 C20 91.6(6) . . ? C18 Mn3 C20 87.0(6) . . ? C19 Mn3 C8 109.7(5) . . ? C18 Mn3 C8 94.3(4) . . ? C20 Mn3 C8 158.3(4) . . ? C19 Mn3 C9 147.2(5) . . ? C18 Mn3 C9 85.8(4) . . ? C20 Mn3 C9 121.1(4) . . ? C8 Mn3 C9 37.73(19) . . ? C19 Mn3 C12 91.1(4) . . ? C18 Mn3 C12 160.3(4) . . ? C20 Mn3 C12 111.4(5) . . ? C8 Mn3 C12 66.0(2) . . ? C9 Mn3 C12 78.7(2) . . ? C19 Mn3 C11 121.3(6) . . ? C18 Mn3 C11 142.9(5) . . ? C20 Mn3 C11 86.7(5) . . ? C8 Mn3 C11 79.2(2) . . ? C9 Mn3 C11 66.6(2) . . ? C12 Mn3 C11 38.0(2) . . ? C19 Mn3 C10 156.6(5) . . ? C18 Mn3 C10 107.8(5) . . ? C20 Mn3 C10 92.5(4) . . ? C8 Mn3 C10 66.44(19) . . ? C9 Mn3 C10 36.74(19) . . ? C12 Mn3 C10 65.93(19) . . ? C11 Mn3 C10 36.10(19) . . ? C19 Mn3 C7 87.5(4) . . ? C18 Mn3 C7 125.3(4) . . ? C20 Mn3 C7 147.6(5) . . ? C8 Mn3 C7 35.9(2) . . ? C9 Mn3 C7 65.87(19) . . ? C12 Mn3 C7 36.3(2) . . ? C11 Mn3 C7 66.6(2) . . ? C10 Mn3 C7 76.79(17) . . ? O9 C18 Mn3 177.7(14) . . ? O10 C19 Mn3 176.2(10) . . ? O11 C20 Mn3 175.6(13) . . ? S1 O5 S1 29.3(3) . 7_556 ? S1 O5 Mn1 120.07(14) . 7_556 ? S1 O5 Mn1 149.37(19) 7_556 7_556 ? S1 O5 Mn1 149.38(19) . . ? S1 O5 Mn1 120.07(14) 7_556 . ? Mn1 O5 Mn1 90.55(18) 7_556 . ? O5 S1 C13 105.3(7) . . ? O5 S1 C14 94.1(7) . . ? C13 S1 C14 82.3(11) . . ? 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 O4 Mn1 O1 C1 58.9(4) . . . . ? O3 Mn1 O1 C1 -35.4(4) . . . . ? O2 Mn1 O1 C1 179.4(4) . . . . ? O1 Mn1 O1 C1 -132.6(4) 7_556 . . . ? O5 Mn1 O1 C1 150.7(4) . . . . ? Mn1 Mn1 O1 C1 -168.9(5) 7_556 . . . ? O4 Mn1 O1 Mn1 -132.19(14) . . . 7_556 ? O3 Mn1 O1 Mn1 133.48(13) . . . 7_556 ? O2 Mn1 O1 Mn1 -11.7(5) . . . 7_556 ? O1 Mn1 O1 Mn1 36.33(16) 7_556 . . 7_556 ? O5 Mn1 O1 Mn1 -40.36(10) . . . 7_556 ? Mn1 O1 C1 C2 -2.1(7) . . . . ? Mn1 O1 C1 C2 -167.4(4) 7_556 . . . ? Mn1 O1 C1 C6 -174.9(3) . . . . ? Mn1 O1 C1 C6 19.7(6) 7_556 . . . ? Mn1 O1 C1 Mn2 -90.2(6) . . . . ? Mn1 O1 C1 Mn2 104.4(5) 7_556 . . . ? O1 C1 C2 C3 168.0(5) . . . . ? C6 C1 C2 C3 -18.7(8) . . . . ? Mn2 C1 C2 C3 -59.6(5) . . . . ? O1 C1 C2 Mn2 -132.4(4) . . . . ? C6 C1 C2 Mn2 41.0(4) . . . . ? C1 C2 C3 C4 0.7(9) . . . . ? Mn2 C2 C3 C4 -63.6(5) . . . . ? C1 C2 C3 Mn2 64.3(5) . . . . ? C2 C3 C4 O2 -168.9(6) . . . 6_455 ? Mn2 C3 C4 O2 131.4(5) . . . 6_455 ? C2 C3 C4 C5 16.1(8) . . . . ? Mn2 C3 C4 C5 -43.6(4) . . . . ? C2 C3 C4 Mn2 59.7(5) . . . . ? O2 C4 C5 C6 170.0(5) 6_455 . . . ? C3 C4 C5 C6 -14.9(8) . . . . ? Mn2 C4 C5 C6 -58.5(5) . . . . ? O2 C4 C5 Mn2 -131.4(5) 6_455 . . . ? C3 C4 C5 Mn2 43.6(4) . . . . ? C4 C5 C6 C1 -2.9(8) . . . . ? Mn2 C5 C6 C1 -65.1(4) . . . . ? C4 C5 C6 Mn2 62.2(5) . . . . ? O1 C1 C6 C5 -166.9(5) . . . . ? C2 C1 C6 C5 19.6(7) . . . . ? Mn2 C1 C6 C5 60.8(4) . . . . ? O1 C1 C6 Mn2 132.3(4) . . . . ? C2 C1 C6 Mn2 -41.2(4) . . . . ? O4 Mn1 O2 C4 -29.3(6) . . . 6 ? O3 Mn1 O2 C4 65.4(6) . . . 6 ? O1 Mn1 O2 C4 -149.1(5) . . . 6 ? O1 Mn1 O2 C4 165.0(6) 7_556 . . 6 ? O5 Mn1 O2 C4 -121.6(6) . . . 6 ? Mn1 Mn1 O2 C4 -157.9(5) 7_556 . . 6 ? C4 C3 Mn2 C17 140.1(11) . . . . ? C2 C3 Mn2 C17 10.4(11) . . . . ? C4 C3 Mn2 C15 -134.4(5) . . . . ? C2 C3 Mn2 C15 95.9(5) . . . . ? C4 C3 Mn2 C16 -47.7(5) . . . . ? C2 C3 Mn2 C16 -177.4(5) . . . . ? C4 C3 Mn2 C6 64.4(3) . . . . ? C2 C3 Mn2 C6 -65.3(3) . . . . ? C4 C3 Mn2 C5 27.2(3) . . . . ? C2 C3 Mn2 C5 -102.5(4) . . . . ? C4 C3 Mn2 C2 129.7(5) . . . . ? C2 C3 Mn2 C4 -129.7(5) . . . . ? C4 C3 Mn2 C1 99.9(3) . . . . ? C2 C3 Mn2 C1 -29.8(3) . . . . ? C5 C6 Mn2 C17 145.6(6) . . . . ? C1 C6 Mn2 C17 -86.8(6) . . . . ? C5 C6 Mn2 C15 -124.2(15) . . . . ? C1 C6 Mn2 C15 3.3(16) . . . . ? C5 C6 Mn2 C16 50.0(5) . . . . ? C1 C6 Mn2 C16 177.6(4) . . . . ? C5 C6 Mn2 C3 -64.9(3) . . . . ? C1 C6 Mn2 C3 62.6(3) . . . . ? C1 C6 Mn2 C5 127.6(5) . . . . ? C5 C6 Mn2 C2 -102.5(4) . . . . ? C1 C6 Mn2 C2 25.1(3) . . . . ? C5 C6 Mn2 C4 -29.6(3) . . . . ? C1 C6 Mn2 C4 98.0(3) . . . . ? C5 C6 Mn2 C1 -127.6(5) . . . . ? C6 C5 Mn2 C17 -41.6(6) . . . . ? C4 C5 Mn2 C17 -172.2(5) . . . . ? C6 C5 Mn2 C15 142.2(8) . . . . ? C4 C5 Mn2 C15 11.6(9) . . . . ? C6 C5 Mn2 C16 -135.7(5) . . . . ? C4 C5 Mn2 C16 93.7(5) . . . . ? C6 C5 Mn2 C3 103.8(4) . . . . ? C4 C5 Mn2 C3 -26.8(3) . . . . ? C4 C5 Mn2 C6 -130.6(5) . . . . ? C6 C5 Mn2 C2 66.0(3) . . . . ? C4 C5 Mn2 C2 -64.6(3) . . . . ? C6 C5 Mn2 C4 130.6(5) . . . . ? C6 C5 Mn2 C1 31.2(3) . . . . ? C4 C5 Mn2 C1 -99.4(3) . . . . ? C1 C2 Mn2 C17 56.7(7) . . . . ? C3 C2 Mn2 C17 -174.2(7) . . . . ? C1 C2 Mn2 C15 146.4(6) . . . . ? C3 C2 Mn2 C15 -84.6(6) . . . . ? C1 C2 Mn2 C16 -123.7(9) . . . . ? C3 C2 Mn2 C16 5.4(10) . . . . ? C1 C2 Mn2 C3 -129.1(5) . . . . ? C1 C2 Mn2 C6 -25.6(3) . . . . ? C3 C2 Mn2 C6 103.4(4) . . . . ? C1 C2 Mn2 C5 -63.2(3) . . . . ? C3 C2 Mn2 C5 65.9(3) . . . . ? C1 C2 Mn2 C4 -99.4(3) . . . . ? C3 C2 Mn2 C4 29.7(3) . . . . ? C3 C2 Mn2 C1 129.1(5) . . . . ? O2 C4 Mn2 C17 129.8(14) 6_455 . . . ? C3 C4 Mn2 C17 -117.6(13) . . . . ? C5 C4 Mn2 C17 17.8(13) . . . . ? O2 C4 Mn2 C15 -61.5(8) 6_455 . . . ? C3 C4 Mn2 C15 51.0(5) . . . . ? C5 C4 Mn2 C15 -173.6(5) . . . . ? O2 C4 Mn2 C16 26.2(8) 6_455 . . . ? C3 C4 Mn2 C16 138.7(5) . . . . ? C5 C4 Mn2 C16 -85.9(5) . . . . ? O2 C4 Mn2 C3 -112.5(8) 6_455 . . . ? C5 C4 Mn2 C3 135.4(5) . . . . ? O2 C4 Mn2 C6 142.5(7) 6_455 . . . ? C3 C4 Mn2 C6 -105.0(3) . . . . ? C5 C4 Mn2 C6 30.4(3) . . . . ? O2 C4 Mn2 C5 112.1(8) 6_455 . . . ? C3 C4 Mn2 C5 -135.4(5) . . . . ? O2 C4 Mn2 C2 -143.8(7) 6_455 . . . ? C3 C4 Mn2 C2 -31.2(3) . . . . ? C5 C4 Mn2 C2 104.2(3) . . . . ? O2 C4 Mn2 C1 179.9(7) 6_455 . . . ? C3 C4 Mn2 C1 -67.6(3) . . . . ? C5 C4 Mn2 C1 67.8(3) . . . . ? O1 C1 Mn2 C17 -15.5(8) . . . . ? C2 C1 Mn2 C17 -128.5(7) . . . . ? C6 C1 Mn2 C17 93.4(7) . . . . ? O1 C1 Mn2 C15 72.6(8) . . . . ? C2 C1 Mn2 C15 -40.4(7) . . . . ? C6 C1 Mn2 C15 -178.5(7) . . . . ? O1 C1 Mn2 C16 -113.4(8) . . . . ? C2 C1 Mn2 C16 133.6(7) . . . . ? C6 C1 Mn2 C16 -4.5(8) . . . . ? O1 C1 Mn2 C3 144.7(6) . . . . ? C2 C1 Mn2 C3 31.7(3) . . . . ? C6 C1 Mn2 C3 -106.4(3) . . . . ? O1 C1 Mn2 C6 -108.9(6) . . . . ? C2 C1 Mn2 C6 138.1(4) . . . . ? O1 C1 Mn2 C5 -141.1(6) . . . . ? C2 C1 Mn2 C5 105.9(4) . . . . ? C6 C1 Mn2 C5 -32.2(3) . . . . ? O1 C1 Mn2 C2 113.0(6) . . . . ? C6 C1 Mn2 C2 -138.1(4) . . . . ? O1 C1 Mn2 C4 -178.6(5) . . . . ? C2 C1 Mn2 C4 68.4(3) . . . . ? C6 C1 Mn2 C4 -69.7(3) . . . . ? C17 Mn2 C15 O6 -175(7) . . . . ? C16 Mn2 C15 O6 -80(7) . . . . ? C3 Mn2 C15 O6 37(7) . . . . ? C6 Mn2 C15 O6 95(7) . . . . ? C5 Mn2 C15 O6 2(8) . . . . ? C2 Mn2 C15 O6 75(7) . . . . ? C4 Mn2 C15 O6 10(7) . . . . ? C1 Mn2 C15 O6 97(7) . . . . ? C17 Mn2 C16 O7 -79(8) . . . . ? C15 Mn2 C16 O7 -167(8) . . . . ? C3 Mn2 C16 O7 105(8) . . . . ? C6 Mn2 C16 O7 15(8) . . . . ? C5 Mn2 C16 O7 43(8) . . . . ? C2 Mn2 C16 O7 102(8) . . . . ? C4 Mn2 C16 O7 79(8) . . . . ? C1 Mn2 C16 O7 18(8) . . . . ? C15 Mn2 C17 O8 -93(40) . . . . ? C16 Mn2 C17 O8 179(100) . . . . ? C3 Mn2 C17 O8 -8(41) . . . . ? C6 Mn2 C17 O8 65(40) . . . . ? C5 Mn2 C17 O8 89(41) . . . . ? C2 Mn2 C17 O8 -1(41) . . . . ? C4 Mn2 C17 O8 76(41) . . . . ? C1 Mn2 C17 O8 28(40) . . . . ? O4 Mn1 O3 C7 -170.0(6) . . . . ? O2 Mn1 O3 C7 91.5(6) . . . . ? O1 Mn1 O3 C7 -75.9(6) . . . . ? O1 Mn1 O3 C7 0.7(6) 7_556 . . . ? O5 Mn1 O3 C7 -29.7(14) . . . . ? Mn1 Mn1 O3 C7 -36.8(6) 7_556 . . . ? Mn1 O3 C7 C8 -116.6(6) . . . . ? Mn1 O3 C7 C12 71.7(8) . . . . ? Mn1 O3 C7 Mn3 157.4(3) . . . . ? O3 C7 C8 C9 171.0(5) . . . . ? C12 C7 C8 C9 -16.5(8) . . . . ? Mn3 C7 C8 C9 -60.0(5) . . . . ? O3 C7 C8 Mn3 -129.0(5) . . . . ? C12 C7 C8 Mn3 43.5(4) . . . . ? C7 C8 C9 C10 1.2(8) . . . . ? Mn3 C8 C9 C10 -63.0(5) . . . . ? C7 C8 C9 Mn3 64.3(5) . . . . ? C8 C9 C10 O4 -170.6(5) . . . 3_545 ? Mn3 C9 C10 O4 130.4(5) . . . 3_545 ? C8 C9 C10 C11 15.2(8) . . . . ? Mn3 C9 C10 C11 -43.8(5) . . . . ? C8 C9 C10 Mn3 59.0(5) . . . . ? O4 C10 C11 C12 169.9(6) 3_545 . . . ? C9 C10 C11 C12 -15.8(9) . . . . ? Mn3 C10 C11 C12 -59.2(6) . . . . ? O4 C10 C11 Mn3 -130.9(5) 3_545 . . . ? C9 C10 C11 Mn3 43.4(4) . . . . ? C10 C11 C12 C7 0.3(10) . . . . ? Mn3 C11 C12 C7 -62.9(6) . . . . ? C10 C11 C12 Mn3 63.2(6) . . . . ? O3 C7 C12 C11 -171.6(6) . . . . ? C8 C7 C12 C11 15.8(9) . . . . ? Mn3 C7 C12 C11 59.0(6) . . . . ? O3 C7 C12 Mn3 129.3(5) . . . . ? C8 C7 C12 Mn3 -43.2(4) . . . . ? O3 Mn1 O4 C10 -47.2(5) . . . 4_554 ? O2 Mn1 O4 C10 50.8(5) . . . 4_554 ? O1 Mn1 O4 C10 -148.3(5) . . . 4_554 ? O1 Mn1 O4 C10 167.7(5) 7_556 . . 4_554 ? O5 Mn1 O4 C10 138.0(5) . . . 4_554 ? Mn1 Mn1 O4 C10 175.1(4) 7_556 . . 4_554 ? C9 C8 Mn3 C19 -174.8(6) . . . . ? C7 C8 Mn3 C19 54.9(6) . . . . ? C9 C8 Mn3 C18 -77.5(6) . . . . ? C7 C8 Mn3 C18 152.2(6) . . . . ? C9 C8 Mn3 C20 15.3(13) . . . . ? C7 C8 Mn3 C20 -115.0(12) . . . . ? C7 C8 Mn3 C9 -130.3(5) . . . . ? C9 C8 Mn3 C12 103.1(3) . . . . ? C7 C8 Mn3 C12 -27.2(3) . . . . ? C9 C8 Mn3 C11 65.6(3) . . . . ? C7 C8 Mn3 C11 -64.7(3) . . . . ? C9 C8 Mn3 C10 30.1(3) . . . . ? C7 C8 Mn3 C10 -100.2(3) . . . . ? C9 C8 Mn3 C7 130.3(5) . . . . ? C8 C9 Mn3 C19 9.1(11) . . . . ? C10 C9 Mn3 C19 138.9(10) . . . . ? C8 C9 Mn3 C18 102.6(6) . . . . ? C10 C9 Mn3 C18 -127.7(6) . . . . ? C8 C9 Mn3 C20 -173.4(6) . . . . ? C10 C9 Mn3 C20 -43.7(6) . . . . ? C10 C9 Mn3 C8 129.8(4) . . . . ? C8 C9 Mn3 C12 -65.1(3) . . . . ? C10 C9 Mn3 C12 64.6(3) . . . . ? C8 C9 Mn3 C11 -103.0(3) . . . . ? C10 C9 Mn3 C11 26.8(3) . . . . ? C8 C9 Mn3 C10 -129.8(4) . . . . ? C8 C9 Mn3 C7 -29.3(3) . . . . ? C10 C9 Mn3 C7 100.4(3) . . . . ? C11 C12 Mn3 C19 145.2(7) . . . . ? C7 C12 Mn3 C19 -84.2(6) . . . . ? C11 C12 Mn3 C18 -105.3(16) . . . . ? C7 C12 Mn3 C18 25.3(16) . . . . ? C11 C12 Mn3 C20 52.9(6) . . . . ? C7 C12 Mn3 C20 -176.4(5) . . . . ? C11 C12 Mn3 C8 -103.7(4) . . . . ? C7 C12 Mn3 C8 26.9(3) . . . . ? C11 C12 Mn3 C9 -66.3(4) . . . . ? C7 C12 Mn3 C9 64.4(3) . . . . ? C7 C12 Mn3 C11 130.6(5) . . . . ? C11 C12 Mn3 C10 -30.0(3) . . . . ? C7 C12 Mn3 C10 100.7(3) . . . . ? C11 C12 Mn3 C7 -130.6(5) . . . . ? C12 C11 Mn3 C19 -42.0(7) . . . . ? C10 C11 Mn3 C19 -171.2(6) . . . . ? C12 C11 Mn3 C18 147.4(7) . . . . ? C10 C11 Mn3 C18 18.2(8) . . . . ? C12 C11 Mn3 C20 -131.9(5) . . . . ? C10 C11 Mn3 C20 98.9(5) . . . . ? C12 C11 Mn3 C8 64.6(4) . . . . ? C10 C11 Mn3 C8 -64.6(3) . . . . ? C12 C11 Mn3 C9 102.0(4) . . . . ? C10 C11 Mn3 C9 -27.2(3) . . . . ? C10 C11 Mn3 C12 -129.2(5) . . . . ? C12 C11 Mn3 C10 129.2(5) . . . . ? C12 C11 Mn3 C7 29.3(3) . . . . ? C10 C11 Mn3 C7 -99.9(4) . . . . ? O4 C10 Mn3 C19 129.7(14) 3_545 . . . ? C11 C10 Mn3 C19 19.2(15) . . . . ? C9 C10 Mn3 C19 -116.2(14) . . . . ? O4 C10 Mn3 C18 -58.1(7) 3_545 . . . ? C11 C10 Mn3 C18 -168.6(6) . . . . ? C9 C10 Mn3 C18 56.0(5) . . . . ? O4 C10 Mn3 C20 29.6(7) 3_545 . . . ? C11 C10 Mn3 C20 -80.9(5) . . . . ? C9 C10 Mn3 C20 143.7(5) . . . . ? O4 C10 Mn3 C8 -145.0(6) 3_545 . . . ? C11 C10 Mn3 C8 104.5(4) . . . . ? C9 C10 Mn3 C8 -30.9(3) . . . . ? O4 C10 Mn3 C9 -114.1(7) 3_545 . . . ? C11 C10 Mn3 C9 135.4(5) . . . . ? O4 C10 Mn3 C12 142.0(6) 3_545 . . . ? C11 C10 Mn3 C12 31.5(4) . . . . ? C9 C10 Mn3 C12 -103.9(3) . . . . ? O4 C10 Mn3 C11 110.5(7) 3_545 . . . ? C9 C10 Mn3 C11 -135.4(5) . . . . ? O4 C10 Mn3 C7 178.7(6) 3_545 . . . ? C11 C10 Mn3 C7 68.2(4) . . . . ? C9 C10 Mn3 C7 -67.2(3) . . . . ? O3 C7 Mn3 C19 -16.4(9) . . . . ? C8 C7 Mn3 C19 -129.6(7) . . . . ? C12 C7 Mn3 C19 95.3(7) . . . . ? O3 C7 Mn3 C18 78.4(9) . . . . ? C8 C7 Mn3 C18 -34.7(7) . . . . ? C12 C7 Mn3 C18 -169.8(6) . . . . ? O3 C7 Mn3 C20 -105.5(9) . . . . ? C8 C7 Mn3 C20 141.3(8) . . . . ? C12 C7 Mn3 C20 6.2(9) . . . . ? O3 C7 Mn3 C8 113.1(7) . . . . ? C12 C7 Mn3 C8 -135.1(5) . . . . ? O3 C7 Mn3 C9 143.9(7) . . . . ? C8 C7 Mn3 C9 30.7(3) . . . . ? C12 C7 Mn3 C9 -104.4(4) . . . . ? O3 C7 Mn3 C12 -111.8(7) . . . . ? C8 C7 Mn3 C12 135.1(5) . . . . ? O3 C7 Mn3 C11 -142.4(7) . . . . ? C8 C7 Mn3 C11 104.5(3) . . . . ? C12 C7 Mn3 C11 -30.6(3) . . . . ? O3 C7 Mn3 C10 -179.0(7) . . . . ? C8 C7 Mn3 C10 67.9(3) . . . . ? C12 C7 Mn3 C10 -67.2(3) . . . . ? C19 Mn3 C18 O9 100(47) . . . . ? C20 Mn3 C18 O9 -168(47) . . . . ? C8 Mn3 C18 O9 -10(47) . . . . ? C9 Mn3 C18 O9 -47(47) . . . . ? C12 Mn3 C18 O9 -9(48) . . . . ? C11 Mn3 C18 O9 -88(47) . . . . ? C10 Mn3 C18 O9 -77(47) . . . . ? C7 Mn3 C18 O9 9(47) . . . . ? C18 Mn3 C19 O10 -138(30) . . . . ? C20 Mn3 C19 O10 134(30) . . . . ? C8 Mn3 C19 O10 -42(30) . . . . ? C9 Mn3 C19 O10 -48(30) . . . . ? C12 Mn3 C19 O10 23(30) . . . . ? C11 Mn3 C19 O10 47(30) . . . . ? C10 Mn3 C19 O10 34(31) . . . . ? C7 Mn3 C19 O10 -13(30) . . . . ? C19 Mn3 C20 O11 178(100) . . . . ? C18 Mn3 C20 O11 83(19) . . . . ? C8 Mn3 C20 O11 -11(20) . . . . ? C9 Mn3 C20 O11 0(19) . . . . ? C12 Mn3 C20 O11 -90(19) . . . . ? C11 Mn3 C20 O11 -60(19) . . . . ? C10 Mn3 C20 O11 -25(19) . . . . ? C7 Mn3 C20 O11 -94(19) . . . . ? O4 Mn1 O5 S1 -48.2(6) . . . . ? O3 Mn1 O5 S1 171.5(11) . . . . ? O2 Mn1 O5 S1 49.5(6) . . . . ? O1 Mn1 O5 S1 -140.9(6) . . . . ? O1 Mn1 O5 S1 140.0(6) 7_556 . . . ? Mn1 Mn1 O5 S1 179.5(6) 7_556 . . . ? O4 Mn1 O5 S1 -47.4(4) . . . 7_556 ? O3 Mn1 O5 S1 172.3(10) . . . 7_556 ? O2 Mn1 O5 S1 50.3(4) . . . 7_556 ? O1 Mn1 O5 S1 -140.1(4) . . . 7_556 ? O1 Mn1 O5 S1 140.8(4) 7_556 . . 7_556 ? Mn1 Mn1 O5 S1 -179.7(4) 7_556 . . 7_556 ? O4 Mn1 O5 Mn1 132.30(12) . . . 7_556 ? O3 Mn1 O5 Mn1 -8.0(9) . . . 7_556 ? O2 Mn1 O5 Mn1 -129.97(12) . . . 7_556 ? O1 Mn1 O5 Mn1 39.59(9) . . . 7_556 ? O1 Mn1 O5 Mn1 -39.46(9) 7_556 . . 7_556 ? S1 O5 S1 C13 -2.7(14) 7_556 . . . ? Mn1 O5 S1 C13 178.2(11) 7_556 . . . ? Mn1 O5 S1 C13 -1.3(14) . . . . ? S1 O5 S1 C14 -85.8(13) 7_556 . . . ? Mn1 O5 S1 C14 95.0(6) 7_556 . . . ? Mn1 O5 S1 C14 -84.4(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.406 _refine_diff_density_min -0.292 _refine_diff_density_rms 0.078