data_MnC4_cubic_100K _publ_requested_journal 'Crystal Growth & Design' _publ_contact_author_name 'F. J. Martinez Casado' _publ_contact_author_address ;BM16 (ESRF) 6 rue Jules Horowitz BP 220 38043 Grenoble (France) ; _publ_contact_author_email fmartine@esrf.fr _publ_contact_author_phone +33476882941 loop_ _publ_author_name _publ_author_address 'Martinez Casado, F. J.' ;BM16 (ESRF) 6 rue Jules Horowitz BP 220 38043 Grenoble (France) ; 'Ramos Riesco, M.' ;Dpto. Quimica Fisica I Fac. Ciencias Quimicas Universidad Complutense de Madrid Avda. Complutense s/n 28040 Madrid (Spain) ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; 'Manganese(II) butyrate hydrate (0.4)' ; _chemical_name_common 'Pentamanganese(II) decabutyrate dihydrate' _chemical_melting_point ? _chemical_formula_moiety 5(Mn+2),10(C4O2H7-),2(H2O) _chemical_formula_sum 'C40 H74 Mn5 O22' _chemical_formula_weight 1181.69 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' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Ia-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z, x, y+1/2' 'z, x+1/2, -y' 'z+1/2, -x, y' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z, x' '-y, z, x+1/2' 'y, z+1/2, -x' _cell_length_a 40.059(5) _cell_length_b 40.059(5) _cell_length_c 40.059(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 64284(13) _cell_formula_units_Z 48 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour pink _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 29520 _exptl_absorpt_coefficient_mu 1.219 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.75140 _diffrn_radiation_type Synchrotron _diffrn_radiation_source Synchrotron _diffrn_radiation_monochromator Synchrotron _diffrn_measurement_device_type ADSCq210rCCD-HUBER _diffrn_measurement_method 'f\ scans' _diffrn_detector_area_resol_mean 9.77 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13201 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0117 _diffrn_reflns_limit_h_min 2 _diffrn_reflns_limit_h_max 52 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 30.00 _reflns_number_total 13201 _reflns_number_gt 12821 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CCD Server Software Huber' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0477P)^2^+194.2041P] 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 13201 _refine_ls_number_parameters 709 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0351 _refine_ls_R_factor_gt 0.0343 _refine_ls_wR_factor_ref 0.0905 _refine_ls_wR_factor_gt 0.0900 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _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 Mn1 Mn 0.088420(6) 0.489411(6) 0.106097(6) 0.00762(6) Uani 1 1 d . . . Mn2 Mn 0.176378(6) 0.677089(6) 0.161183(6) 0.00802(6) Uani 1 1 d . . . Mn3 Mn 0.168269(6) 0.755992(6) 0.137266(6) 0.00868(6) Uani 1 1 d . . . Mn4 Mn 0.147671(6) 0.622331(6) 0.105108(6) 0.00966(6) Uani 1 1 d . . . Mn5 Mn 0.085521(6) 0.575071(6) 0.075340(6) 0.00734(6) Uani 1 1 d . . . O1 O 0.24428(3) 0.76002(3) 0.17154(3) 0.0154(2) Uani 1 1 d . A . O2 O 0.20878(3) 0.72179(3) 0.15299(3) 0.0118(2) Uani 1 1 d . A . O3 O 0.21388(3) 0.64046(3) 0.16220(3) 0.0172(3) Uani 1 1 d . . . O4 O 0.19515(3) 0.60690(3) 0.12157(3) 0.0178(3) Uani 1 1 d . . . O5 O 0.15909(4) 0.60895(4) 0.05522(3) 0.0213(3) Uani 1 1 d . D . O6 O 0.12017(3) 0.57362(3) 0.03643(3) 0.0180(3) Uani 1 1 d . D . O7 O 0.13003(3) 0.51759(3) 0.11793(3) 0.0126(2) Uani 1 1 d . . . O8 O 0.12519(3) 0.57252(3) 0.11420(3) 0.0112(2) Uani 1 1 d . . . O9 O 0.09492(3) 0.45651(3) 0.14699(3) 0.0139(2) Uani 1 1 d . . . O10 O 0.09512(3) 0.62748(3) 0.08859(3) 0.0107(2) Uani 1 1 d . . . O11 O 0.16804(3) 0.72730(3) 0.09293(3) 0.0177(3) Uani 1 1 d . . . O12 O 0.16779(3) 0.67360(3) 0.10696(3) 0.0117(2) Uani 1 1 d . . . O13 O 0.14126(3) 0.72001(3) 0.16657(3) 0.0095(2) Uani 1 1 d . . . O14 O 0.11343(3) 0.70100(3) 0.21041(3) 0.0132(2) Uani 1 1 d . . . O15 O 0.11138(3) 0.45576(3) 0.06937(3) 0.0090(2) Uani 1 1 d . . . O16 O 0.05796(3) 0.52134(3) 0.13564(3) 0.0127(2) Uani 1 1 d . . . O17 O 0.04584(3) 0.45926(3) 0.09046(3) 0.0112(2) Uani 1 1 d . E . O18 O 0.01193(3) 0.50104(3) 0.07716(3) 0.0171(2) Uani 1 1 d . E . O19 O 0.12745(4) 0.62951(3) 0.21059(3) 0.0182(3) Uani 1 1 d . F . O20 O 0.13509(3) 0.64111(3) 0.15691(3) 0.0124(2) Uani 1 1 d . F . O1W O 0.18607(3) 0.68460(3) 0.21552(3) 0.0109(2) Uani 1 1 d . . . O2W O 0.07221(3) 0.52289(3) 0.06078(3) 0.0106(2) Uani 1 1 d . . . C1 C 0.23837(4) 0.73179(4) 0.15957(5) 0.0157(3) Uani 1 1 d . . . C2A C 0.26691(10) 0.70909(12) 0.14734(15) 0.0222(9) Uani 0.673(13) 1 d P A 1 H2A1 H 0.2880 0.7218 0.1489 0.027 Uiso 0.673(13) 1 calc PR A 1 H2A2 H 0.2687 0.6900 0.1629 0.027 Uiso 0.673(13) 1 calc PR A 1 C3A C 0.26392(11) 0.69536(10) 0.11201(10) 0.0299(10) Uani 0.673(13) 1 d P A 1 H3A1 H 0.2425 0.6832 0.1099 0.036 Uiso 0.673(13) 1 calc PR A 1 H3A2 H 0.2635 0.7142 0.0961 0.036 Uiso 0.673(13) 1 calc PR A 1 C4A C 0.29198(12) 0.67230(11) 0.10275(14) 0.0418(13) Uani 0.673(13) 1 d P A 1 H4A1 H 0.2889 0.6646 0.0797 0.063 Uiso 0.673(13) 1 calc PR A 1 H4A2 H 0.2921 0.6531 0.1179 0.063 Uiso 0.673(13) 1 calc PR A 1 H4A3 H 0.3133 0.6842 0.1046 0.063 Uiso 0.673(13) 1 calc PR A 1 C2B C 0.2653(2) 0.7062(2) 0.1632(4) 0.028(3) Uani 0.327(13) 1 d P A 2 H2B1 H 0.2820 0.7134 0.1799 0.034 Uiso 0.327(13) 1 calc PR A 2 H2B2 H 0.2559 0.6845 0.1702 0.034 Uiso 0.327(13) 1 calc PR A 2 C3B C 0.2804(6) 0.7039(4) 0.1298(6) 0.120(12) Uani 0.327(13) 1 d P A 2 H3B1 H 0.2908 0.7256 0.1241 0.144 Uiso 0.327(13) 1 calc PR A 2 H3B2 H 0.2626 0.6993 0.1132 0.144 Uiso 0.327(13) 1 calc PR A 2 C4B C 0.3073(6) 0.6759(4) 0.1278(9) 0.135(13) Uani 0.327(13) 1 d P A 2 H4B1 H 0.3180 0.6764 0.1058 0.202 Uiso 0.327(13) 1 calc PR A 2 H4B2 H 0.2967 0.6541 0.1313 0.202 Uiso 0.327(13) 1 calc PR A 2 H4B3 H 0.3242 0.6795 0.1452 0.202 Uiso 0.327(13) 1 calc PR A 2 C5 C 0.21594(4) 0.61526(4) 0.14326(5) 0.0148(3) Uani 1 1 d . . . C6 C 0.24603(5) 0.59268(5) 0.14827(6) 0.0264(4) Uani 1 1 d . C . H6A H 0.2428 0.5798 0.1691 0.032 Uiso 1 1 calc R . . H6B H 0.2660 0.6069 0.1513 0.032 Uiso 1 1 calc R . . C7 C 0.25278(6) 0.56821(6) 0.11999(6) 0.0389(6) Uani 1 1 d . . . H7A H 0.2329 0.5538 0.1173 0.047 Uiso 1 1 calc R B 1 H7B H 0.2555 0.5811 0.0991 0.047 Uiso 1 1 calc R B 1 C8A C 0.28217(6) 0.54647(6) 0.12393(6) 0.094(3) Uani 0.695(6) 1 d PR C 1 H8A1 H 0.2841 0.5318 0.1045 0.141 Uiso 0.695(6) 1 calc PR C 1 H8A2 H 0.2797 0.5330 0.1442 0.141 Uiso 0.695(6) 1 calc PR C 1 H8A3 H 0.3023 0.5602 0.1258 0.141 Uiso 0.695(6) 1 calc PR C 1 C8B C 0.26389(6) 0.58259(6) 0.08981(6) 0.0308(19) Uani 0.305(6) 1 d PR C 2 H8B1 H 0.2676 0.5650 0.0732 0.046 Uiso 0.305(6) 1 calc PR C 2 H8B2 H 0.2848 0.5946 0.0937 0.046 Uiso 0.305(6) 1 calc PR C 2 H8B3 H 0.2470 0.5982 0.0815 0.046 Uiso 0.305(6) 1 calc PR C 2 C9 C 0.14686(5) 0.59010(5) 0.03358(4) 0.0175(3) Uani 1 1 d . . . C10A C 0.16564(7) 0.58591(8) 0.00091(6) 0.0410(6) Uani 0.262(7) 1 d PD D 1 H10A H 0.1897 0.5905 0.0042 0.049 Uiso 0.262(7) 1 calc PR D 1 H10B H 0.1631 0.5628 -0.0075 0.049 Uiso 0.262(7) 1 calc PR D 1 C11A C 0.1509(4) 0.6103(5) -0.0234(4) 0.161(15) Uani 0.262(7) 1 d PD D 1 H11A H 0.1271 0.6044 -0.0266 0.193 Uiso 0.262(7) 1 calc PR D 1 H11B H 0.1515 0.6327 -0.0130 0.193 Uiso 0.262(7) 1 calc PR D 1 C12A C 0.1666(9) 0.6131(11) -0.0573(5) 0.22(2) Uani 0.262(7) 1 d PD D 1 H12A H 0.1554 0.6306 -0.0701 0.331 Uiso 0.262(7) 1 calc PR D 1 H12B H 0.1644 0.5917 -0.0691 0.331 Uiso 0.262(7) 1 calc PR D 1 H12C H 0.1903 0.6186 -0.0549 0.331 Uiso 0.262(7) 1 calc PR D 1 C10B C 0.16564(7) 0.58591(8) 0.00091(6) 0.0410(6) Uani 0.738(7) 1 d P D 2 H10C H 0.1722 0.5622 -0.0011 0.049 Uiso 0.738(7) 1 calc PR D 2 H10D H 0.1499 0.5907 -0.0176 0.049 Uiso 0.738(7) 1 calc PR D 2 C11B C 0.19524(19) 0.60614(14) -0.00410(16) 0.120(4) Uani 0.738(7) 1 d PD D 2 H11C H 0.2093 0.6047 0.0161 0.144 Uiso 0.738(7) 1 calc PR D 2 H11D H 0.1883 0.6297 -0.0067 0.144 Uiso 0.738(7) 1 calc PR D 2 C12B C 0.2159(2) 0.5964(2) -0.03378(19) 0.140(5) Uani 0.738(7) 1 d PD D 2 H12D H 0.2325 0.6137 -0.0382 0.210 Uiso 0.738(7) 1 calc PR D 2 H12E H 0.2014 0.5938 -0.0533 0.210 Uiso 0.738(7) 1 calc PR D 2 H12F H 0.2272 0.5752 -0.0292 0.210 Uiso 0.738(7) 1 calc PR D 2 C13 C 0.13669(4) 0.54626(4) 0.12800(4) 0.0091(3) Uani 1 1 d . . . C14 C 0.15988(4) 0.54929(4) 0.15772(4) 0.0137(3) Uani 1 1 d . . . H14A H 0.1576 0.5719 0.1674 0.016 Uiso 1 1 calc R . . H14B H 0.1832 0.5466 0.1500 0.016 Uiso 1 1 calc R . . C15 C 0.15271(5) 0.52341(5) 0.18478(4) 0.0198(4) Uani 1 1 d . . . H15A H 0.1524 0.5009 0.1746 0.024 Uiso 1 1 calc R . . H15B H 0.1709 0.5239 0.2015 0.024 Uiso 1 1 calc R . . C16 C 0.11975(6) 0.52950(6) 0.20232(5) 0.0282(4) Uani 1 1 d . . . H16A H 0.1163 0.5123 0.2194 0.042 Uiso 1 1 calc R . . H16B H 0.1015 0.5286 0.1860 0.042 Uiso 1 1 calc R . . H16C H 0.1201 0.5515 0.2129 0.042 Uiso 1 1 calc R . . C17 C 0.07411(4) 0.65128(4) 0.09298(4) 0.0099(3) Uani 1 1 d . . . C18 C 0.08861(4) 0.68599(4) 0.09635(5) 0.0176(3) Uani 1 1 d . . . H18A H 0.1043 0.6897 0.0776 0.021 Uiso 1 1 calc R . . H18B H 0.1018 0.6869 0.1172 0.021 Uiso 1 1 calc R . . C19 C 0.06368(5) 0.71444(5) 0.09681(6) 0.0247(4) Uani 1 1 d . . . H19A H 0.0752 0.7351 0.1040 0.030 Uiso 1 1 calc R . . H19B H 0.0461 0.7095 0.1134 0.030 Uiso 1 1 calc R . . C20 C 0.04750(6) 0.72034(6) 0.06304(7) 0.0357(5) Uani 1 1 d . . . H20A H 0.0316 0.7389 0.0647 0.054 Uiso 1 1 calc R . . H20B H 0.0357 0.7001 0.0560 0.054 Uiso 1 1 calc R . . H20C H 0.0647 0.7258 0.0466 0.054 Uiso 1 1 calc R . . C21 C 0.17056(4) 0.69727(4) 0.08564(4) 0.0151(3) Uani 1 1 d . . . C22 C 0.17764(9) 0.68778(7) 0.04989(6) 0.0465(8) Uani 1 1 d . . . H22A H 0.1905 0.6667 0.0500 0.056 Uiso 1 1 calc R . . H22B H 0.1561 0.6832 0.0387 0.056 Uiso 1 1 calc R . . C23 C 0.19572(14) 0.71182(10) 0.02988(8) 0.0856(16) Uani 1 1 d . . . H23A H 0.2176 0.7158 0.0406 0.103 Uiso 1 1 calc R . . H23B H 0.1833 0.7332 0.0305 0.103 Uiso 1 1 calc R . . C24 C 0.2019(2) 0.70289(17) -0.00623(11) 0.148(3) Uani 1 1 d . . . H24A H 0.2144 0.7209 -0.0170 0.222 Uiso 1 1 calc R . . H24B H 0.1804 0.6999 -0.0177 0.222 Uiso 1 1 calc R . . H24C H 0.2147 0.6821 -0.0074 0.222 Uiso 1 1 calc R . . C25 C 0.11859(4) 0.72289(4) 0.18905(4) 0.0092(3) Uani 1 1 d . . . C26 C 0.09791(4) 0.75449(4) 0.18971(4) 0.0144(3) Uani 1 1 d . . . H26A H 0.0902 0.7595 0.1668 0.017 Uiso 1 1 calc R . . H26B H 0.1123 0.7732 0.1971 0.017 Uiso 1 1 calc R . . C27 C 0.06759(4) 0.75258(5) 0.21261(5) 0.0188(3) Uani 1 1 d . . . H27A H 0.0747 0.7446 0.2349 0.023 Uiso 1 1 calc R . . H27B H 0.0580 0.7752 0.2153 0.023 Uiso 1 1 calc R . . C28 C 0.04097(5) 0.72936(5) 0.19909(6) 0.0280(4) Uani 1 1 d . . . H28A H 0.0220 0.7288 0.2145 0.042 Uiso 1 1 calc R . . H28B H 0.0502 0.7068 0.1967 0.042 Uiso 1 1 calc R . . H28C H 0.0335 0.7374 0.1772 0.042 Uiso 1 1 calc R . . C29 C 0.13337(4) 0.46018(4) 0.04648(4) 0.0088(3) Uani 1 1 d . . . C30 C 0.15755(5) 0.48866(5) 0.05090(5) 0.0203(4) Uani 1 1 d . . . H30A H 0.1462 0.5096 0.0443 0.024 Uiso 1 1 calc R . . H30B H 0.1631 0.4905 0.0749 0.024 Uiso 1 1 calc R . . C31 C 0.18958(5) 0.48603(6) 0.03161(6) 0.0302(5) Uani 1 1 d . . . H31A H 0.1846 0.4880 0.0075 0.036 Uiso 1 1 calc R . . H31B H 0.1995 0.4637 0.0355 0.036 Uiso 1 1 calc R . . C32 C 0.21487(6) 0.51250(6) 0.04113(7) 0.0359(5) Uani 1 1 d . . . H32A H 0.2352 0.5095 0.0279 0.054 Uiso 1 1 calc R . . H32B H 0.2203 0.5104 0.0649 0.054 Uiso 1 1 calc R . . H32C H 0.2055 0.5347 0.0368 0.054 Uiso 1 1 calc R . . C33 C 0.01664(4) 0.47178(5) 0.08677(5) 0.0184(4) Uani 1 1 d . . . C34A C -0.01234(12) 0.45055(14) 0.10117(12) 0.0233(11) Uani 0.548(8) 1 d PD E 1 H34A H -0.0316 0.4655 0.1051 0.028 Uiso 0.548(8) 1 calc PR E 1 H34B H -0.0191 0.4341 0.0840 0.028 Uiso 0.548(8) 1 calc PR E 1 C35A C -0.00519(16) 0.43208(17) 0.13299(13) 0.0463(16) Uani 0.548(8) 1 d PD E 1 H35A H 0.0015 0.4483 0.1504 0.056 Uiso 0.548(8) 1 calc PR E 1 H35B H 0.0138 0.4167 0.1293 0.056 Uiso 0.548(8) 1 calc PR E 1 C36A C -0.0348(2) 0.41244(17) 0.1451(3) 0.104(4) Uani 0.548(8) 1 d P E 1 H36A H -0.0289 0.4006 0.1657 0.156 Uiso 0.548(8) 1 calc PR E 1 H36B H -0.0414 0.3962 0.1280 0.156 Uiso 0.548(8) 1 calc PR E 1 H36C H -0.0535 0.4277 0.1495 0.156 Uiso 0.548(8) 1 calc PR E 1 C34B C -0.01207(15) 0.44853(15) 0.0848(3) 0.0348(17) Uani 0.452(8) 1 d P E 2 H34C H -0.0272 0.4549 0.0663 0.042 Uiso 0.452(8) 1 calc PR E 2 H34D H -0.0043 0.4254 0.0811 0.042 Uiso 0.452(8) 1 calc PR E 2 C35B C -0.0293(2) 0.45145(18) 0.1172(2) 0.066(3) Uani 0.452(8) 1 d PD E 2 H35C H -0.0490 0.4365 0.1171 0.079 Uiso 0.452(8) 1 calc PR E 2 H35D H -0.0375 0.4746 0.1198 0.079 Uiso 0.452(8) 1 calc PR E 2 C36B C -0.0077(2) 0.4428(3) 0.1466(3) 0.107(6) Uani 0.452(8) 1 d PD E 2 H36D H -0.0205 0.4457 0.1672 0.161 Uiso 0.452(8) 1 calc PR E 2 H36E H 0.0118 0.4576 0.1469 0.161 Uiso 0.452(8) 1 calc PR E 2 H36F H -0.0003 0.4196 0.1447 0.161 Uiso 0.452(8) 1 calc PR E 2 C37 C 0.11774(4) 0.62956(4) 0.18115(4) 0.0119(3) Uani 1 1 d . . . C38A C 0.08431(6) 0.61430(9) 0.17318(5) 0.0458(8) Uani 0.454(7) 1 d P F 1 H38A H 0.0874 0.5916 0.1640 0.055 Uiso 0.454(7) 1 calc PR F 1 H38B H 0.0726 0.6280 0.1563 0.055 Uiso 0.454(7) 1 calc PR F 1 C39A C 0.06301(12) 0.6127(2) 0.20635(12) 0.047(2) Uani 0.454(7) 1 d P F 1 H39A H 0.0534 0.5900 0.2075 0.057 Uiso 0.454(7) 1 calc PR F 1 H39B H 0.0790 0.6146 0.2251 0.057 Uiso 0.454(7) 1 calc PR F 1 C40A C 0.03922(11) 0.63312(10) 0.21240(8) 0.0674(11) Uani 0.454(7) 1 d P F 1 H40A H 0.0255 0.6245 0.2307 0.101 Uiso 0.454(7) 1 calc PR F 1 H40B H 0.0254 0.6357 0.1924 0.101 Uiso 0.454(7) 1 calc PR F 1 H40C H 0.0485 0.6549 0.2187 0.101 Uiso 0.454(7) 1 calc PR F 1 C38B C 0.08431(6) 0.61430(9) 0.17318(5) 0.0458(8) Uani 0.546(7) 1 d P F 2 H38C H 0.0848 0.6069 0.1496 0.055 Uiso 0.546(7) 1 calc PR F 2 H38D H 0.0817 0.5941 0.1871 0.055 Uiso 0.546(7) 1 calc PR F 2 C39B C 0.05520(8) 0.63466(9) 0.17780(9) 0.0184(9) Uani 0.546(7) 1 d P F 2 H39C H 0.0383 0.6279 0.1611 0.022 Uiso 0.546(7) 1 calc PR F 2 H39D H 0.0613 0.6581 0.1731 0.022 Uiso 0.546(7) 1 calc PR F 2 C40B C 0.03922(11) 0.63312(10) 0.21240(8) 0.0674(11) Uani 0.546(7) 1 d P F 2 H40D H 0.0214 0.6498 0.2139 0.101 Uiso 0.546(7) 1 calc PR F 2 H40E H 0.0562 0.6377 0.2294 0.101 Uiso 0.546(7) 1 calc PR F 2 H40F H 0.0298 0.6108 0.2160 0.101 Uiso 0.546(7) 1 calc PR F 2 H2WA H 0.0758(7) 0.5164(7) 0.0423(7) 0.042(9) Uiso 1 1 d . . . H2WB H 0.0505(9) 0.5180(8) 0.0644(8) 0.048(9) Uiso 1 1 d . . . H1WA H 0.2039(8) 0.6777(7) 0.2242(7) 0.032(7) Uiso 1 1 d . . . H1WB H 0.1837(7) 0.7054(7) 0.2223(7) 0.030(7) Uiso 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 Mn1 0.00987(11) 0.00580(10) 0.00720(11) -0.00218(8) -0.00143(8) 0.00218(8) Mn2 0.00788(11) 0.00642(11) 0.00975(11) 0.00081(8) -0.00362(8) -0.00197(8) Mn3 0.00791(11) 0.00688(11) 0.01126(11) 0.00403(8) -0.00229(8) -0.00250(8) Mn4 0.00882(11) 0.00873(11) 0.01144(11) -0.00208(8) -0.00124(8) -0.00238(8) Mn5 0.00761(11) 0.00655(11) 0.00786(11) -0.00231(8) -0.00315(8) 0.00135(8) O1 0.0111(6) 0.0130(6) 0.0221(6) 0.0006(5) -0.0048(5) -0.0051(4) O2 0.0079(5) 0.0095(5) 0.0180(6) 0.0031(4) -0.0038(4) -0.0034(4) O3 0.0138(6) 0.0132(6) 0.0246(7) -0.0001(5) -0.0049(5) 0.0021(5) O4 0.0113(6) 0.0160(6) 0.0262(7) -0.0020(5) -0.0026(5) 0.0006(5) O5 0.0243(7) 0.0227(7) 0.0168(6) -0.0063(5) 0.0071(5) -0.0063(5) O6 0.0171(6) 0.0238(7) 0.0131(6) -0.0060(5) 0.0011(5) 0.0002(5) O7 0.0120(5) 0.0106(5) 0.0151(6) -0.0058(4) -0.0031(4) 0.0013(4) O8 0.0112(5) 0.0099(5) 0.0124(5) 0.0020(4) -0.0057(4) -0.0017(4) O9 0.0204(6) 0.0113(5) 0.0099(5) 0.0004(4) -0.0020(4) 0.0029(4) O10 0.0118(5) 0.0077(5) 0.0124(5) -0.0025(4) -0.0039(4) 0.0009(4) O11 0.0259(7) 0.0127(6) 0.0147(6) 0.0030(5) -0.0063(5) -0.0061(5) O12 0.0132(5) 0.0108(5) 0.0110(5) 0.0001(4) -0.0023(4) -0.0044(4) O13 0.0091(5) 0.0080(5) 0.0112(5) 0.0031(4) -0.0006(4) -0.0016(4) O14 0.0109(5) 0.0141(6) 0.0145(6) 0.0094(4) -0.0024(4) -0.0009(4) O15 0.0094(5) 0.0088(5) 0.0088(5) -0.0021(4) -0.0008(4) 0.0020(4) O16 0.0166(6) 0.0108(5) 0.0108(5) -0.0018(4) -0.0005(4) 0.0080(4) O17 0.0078(5) 0.0100(5) 0.0158(6) -0.0026(4) -0.0018(4) 0.0040(4) O18 0.0138(6) 0.0144(6) 0.0231(6) -0.0023(5) -0.0047(5) 0.0065(5) O19 0.0293(7) 0.0097(5) 0.0155(6) 0.0015(4) -0.0149(5) -0.0033(5) O20 0.0108(5) 0.0110(5) 0.0154(6) -0.0036(4) 0.0008(4) -0.0047(4) O1W 0.0112(5) 0.0116(5) 0.0099(5) 0.0015(4) -0.0053(4) 0.0004(4) O2W 0.0146(6) 0.0084(5) 0.0088(5) -0.0035(4) -0.0008(4) 0.0017(4) C1 0.0095(7) 0.0118(7) 0.0258(9) 0.0019(6) -0.0062(6) -0.0021(6) C2A 0.0134(15) 0.0250(17) 0.028(2) -0.0092(18) -0.0056(17) 0.0032(11) C3A 0.037(2) 0.0277(17) 0.0246(19) -0.0002(13) 0.0065(15) 0.0090(14) C4A 0.040(2) 0.0291(19) 0.056(3) -0.0123(18) 0.020(2) 0.0014(16) C2B 0.009(3) 0.014(3) 0.061(8) -0.007(4) -0.013(4) 0.003(2) C3B 0.14(2) 0.072(10) 0.15(2) 0.034(12) 0.115(19) 0.067(12) C4B 0.110(16) 0.069(10) 0.22(3) 0.016(14) 0.10(2) 0.040(10) C5 0.0104(7) 0.0116(7) 0.0223(8) 0.0038(6) 0.0013(6) -0.0001(6) C6 0.0173(9) 0.0232(9) 0.0388(12) -0.0005(8) -0.0046(8) 0.0089(7) C7 0.0286(12) 0.0385(13) 0.0495(15) -0.0061(11) 0.0083(10) 0.0133(10) C8A 0.076(4) 0.084(4) 0.121(6) -0.040(4) -0.018(4) 0.055(4) C8B 0.029(4) 0.037(4) 0.026(4) -0.003(3) 0.018(3) -0.003(3) C9 0.0205(8) 0.0199(8) 0.0122(8) -0.0013(6) 0.0044(6) 0.0016(7) C10A 0.0475(15) 0.0561(16) 0.0193(10) -0.0094(10) 0.0186(10) -0.0056(12) C11A 0.075(13) 0.32(4) 0.085(15) -0.06(2) 0.052(12) -0.05(2) C12A 0.19(4) 0.37(6) 0.09(2) 0.12(3) 0.02(2) -0.02(4) C10B 0.0475(15) 0.0561(16) 0.0193(10) -0.0094(10) 0.0186(10) -0.0056(12) C11B 0.172(7) 0.082(4) 0.106(5) -0.062(4) 0.128(5) -0.077(4) C12B 0.176(9) 0.105(6) 0.139(7) -0.012(5) 0.122(7) -0.022(6) C13 0.0081(7) 0.0114(7) 0.0077(6) -0.0010(5) -0.0009(5) -0.0002(5) C14 0.0157(8) 0.0123(7) 0.0133(7) 0.0002(6) -0.0088(6) -0.0014(6) C15 0.0326(10) 0.0141(8) 0.0128(8) 0.0018(6) -0.0107(7) -0.0017(7) C16 0.0439(12) 0.0277(10) 0.0130(8) -0.0015(7) 0.0024(8) -0.0080(9) C17 0.0125(7) 0.0080(7) 0.0091(7) -0.0005(5) -0.0047(5) 0.0005(5) C18 0.0159(8) 0.0085(7) 0.0284(9) -0.0013(6) -0.0077(7) -0.0009(6) C19 0.0216(9) 0.0101(8) 0.0424(12) -0.0027(8) -0.0053(8) 0.0026(7) C20 0.0313(12) 0.0240(10) 0.0519(15) 0.0134(10) -0.0146(10) 0.0029(9) C21 0.0187(8) 0.0160(8) 0.0106(7) 0.0007(6) -0.0018(6) -0.0092(6) C22 0.089(2) 0.0362(13) 0.0141(10) -0.0066(9) 0.0137(11) -0.0350(14) C23 0.159(4) 0.063(2) 0.0349(16) -0.0134(15) 0.045(2) -0.049(3) C24 0.248(8) 0.156(6) 0.039(2) -0.002(3) 0.053(4) -0.089(6) C25 0.0080(6) 0.0099(7) 0.0098(7) 0.0022(5) -0.0034(5) -0.0023(5) C26 0.0142(7) 0.0106(7) 0.0185(8) 0.0035(6) 0.0010(6) 0.0008(6) C27 0.0149(8) 0.0215(9) 0.0199(8) 0.0019(7) 0.0025(6) 0.0039(7) C28 0.0125(8) 0.0237(10) 0.0478(13) 0.0080(9) -0.0007(8) 0.0003(7) C29 0.0076(6) 0.0096(7) 0.0092(7) -0.0022(5) -0.0032(5) 0.0028(5) C30 0.0163(8) 0.0173(8) 0.0272(9) -0.0122(7) 0.0065(7) -0.0069(7) C31 0.0226(10) 0.0346(11) 0.0334(11) -0.0168(9) 0.0136(8) -0.0140(8) C32 0.0264(11) 0.0382(12) 0.0432(13) -0.0069(10) 0.0087(10) -0.0185(9) C33 0.0093(7) 0.0137(8) 0.0323(10) -0.0024(7) -0.0043(7) 0.0028(6) C34A 0.0093(18) 0.030(2) 0.030(2) 0.002(2) 0.011(2) -0.0021(14) C35A 0.039(3) 0.039(3) 0.061(4) 0.018(3) 0.037(3) 0.006(2) C36A 0.100(6) 0.039(3) 0.172(10) 0.018(4) 0.100(7) 0.004(4) C34B 0.013(2) 0.019(2) 0.072(6) -0.002(3) 0.001(3) 0.0005(17) C35B 0.059(5) 0.035(4) 0.104(7) 0.004(4) 0.030(5) -0.006(3) C36B 0.071(6) 0.085(9) 0.166(13) 0.086(9) 0.091(8) 0.034(6) C37 0.0112(7) 0.0140(7) 0.0105(7) -0.0025(6) -0.0033(6) -0.0002(6) C38A 0.0198(10) 0.103(2) 0.0151(9) 0.0168(12) -0.0065(8) -0.0308(13) C39A 0.013(2) 0.111(6) 0.018(2) 0.020(3) -0.0010(17) -0.018(3) C40A 0.099(3) 0.066(2) 0.0368(15) 0.0052(14) 0.0293(17) 0.042(2) C38B 0.0198(10) 0.103(2) 0.0151(9) 0.0168(12) -0.0065(8) -0.0308(13) C39B 0.0103(15) 0.0225(17) 0.0225(17) -0.0047(13) -0.0037(12) -0.0007(12) C40B 0.099(3) 0.066(2) 0.0368(15) 0.0052(14) 0.0293(17) 0.042(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 Mn1 O7 2.0683(12) . ? Mn1 O9 2.1185(12) . ? Mn1 O16 2.1273(12) . ? Mn1 O17 2.1820(12) . ? Mn1 O15 2.1972(11) . ? Mn1 O2W 2.3486(12) . ? Mn2 O3 2.1003(13) . ? Mn2 O20 2.2003(12) . ? Mn2 O12 2.2036(12) . ? Mn2 O1W 2.2314(12) . ? Mn2 O13 2.2319(12) . ? Mn2 O2 2.2359(12) . ? Mn3 O19 2.0874(13) 46_465 ? Mn3 O14 2.1077(12) 46_465 ? Mn3 O11 2.1156(14) . ? Mn3 O13 2.1510(11) . ? Mn3 O2 2.2152(12) . ? Mn3 O1W 2.3564(13) 46_465 ? Mn4 O4 2.1060(13) . ? Mn4 O5 2.1191(14) . ? Mn4 O12 2.2076(12) . ? Mn4 O10 2.2164(12) . ? Mn4 O8 2.2193(12) . ? Mn4 O20 2.2641(12) . ? Mn5 O6 2.0879(13) . ? Mn5 O10 2.1992(12) . ? Mn5 O15 2.2072(12) 35_665 ? Mn5 O8 2.2270(12) . ? Mn5 O17 2.2347(12) 35_665 ? Mn5 O2W 2.2348(12) . ? O1 C1 1.251(2) . ? O2 C1 1.279(2) . ? O3 C5 1.266(2) . ? O4 C5 1.249(2) . ? O5 C9 1.250(2) . ? O6 C9 1.262(2) . ? O7 C13 1.246(2) . ? O8 C13 1.274(2) . ? O9 C17 1.241(2) 32_565 ? O10 C17 1.2837(19) . ? O11 C21 1.242(2) . ? O12 C21 1.281(2) . ? O13 C25 1.284(2) . ? O14 C25 1.2424(19) . ? O14 Mn3 2.1077(12) 43_556 ? O15 C29 1.284(2) . ? O15 Mn5 2.2072(12) 32_565 ? O16 C29 1.2453(19) 35_665 ? O17 C33 1.281(2) . ? O17 Mn5 2.2347(12) 32_565 ? O18 C33 1.248(2) . ? O19 C37 1.242(2) . ? O19 Mn3 2.0874(13) 43_556 ? O20 C37 1.281(2) . ? O1W Mn3 2.3564(13) 43_556 ? O1W H1WA 0.84(3) . ? O1W H1WB 0.88(3) . ? O2W H2WA 0.80(3) . ? O2W H2WB 0.90(4) . ? C1 C2B 1.494(8) . ? C1 C2A 1.541(5) . ? C2A C3A 1.523(5) . ? C2A H2A1 0.9900 . ? C2A H2A2 0.9900 . ? C3A C4A 1.501(6) . ? C3A H3A1 0.9900 . ? C3A H3A2 0.9900 . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? C2B C3B 1.470(18) . ? C2B H2B1 0.9900 . ? C2B H2B2 0.9900 . ? C3B C4B 1.559(18) . ? C3B H3B1 0.9900 . ? C3B H3B2 0.9900 . ? C4B H4B1 0.9800 . ? C4B H4B2 0.9800 . ? C4B H4B3 0.9800 . ? C5 C6 1.520(2) . ? C6 C7 1.523(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8B 1.4112 . ? C7 C8A 1.4726 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C8B H8B1 0.9800 . ? C8B H8B2 0.9800 . ? C8B H8B3 0.9800 . ? C9 C10A 1.519(3) . ? C10A C11A 1.501(2) . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C11A C12A 1.500(2) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C11B C12B 1.500(2) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? C13 C14 1.515(2) . ? C14 C15 1.527(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.515(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 O9 1.241(2) 35_665 ? C17 C18 1.513(2) . ? C18 C19 1.516(2) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.519(3) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.509(3) . ? C22 C23 1.447(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.510(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.513(2) . ? C26 C27 1.524(2) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.515(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 O16 1.2453(19) 32_565 ? C29 C30 1.507(2) . ? C30 C31 1.501(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.515(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34B 1.482(6) . ? C33 C34A 1.550(5) . ? C34A C35A 1.502(2) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C35A C36A 1.504(9) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C34B C35B 1.474(12) . ? C34B H34C 0.9900 . ? C34B H34D 0.9900 . ? C35B C36B 1.501(2) . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C37 C38A 1.506(3) . ? C38A C39A 1.581(5) . ? C38A H38A 0.9900 . ? C38A H38B 0.9900 . ? C39A C40A 1.279(8) . ? C39A H39A 0.9900 . ? C39A H39B 0.9900 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C39B H39C 0.9900 . ? C39B H39D 0.9900 . ? 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 O7 Mn1 O9 93.62(5) . . ? O7 Mn1 O16 90.39(5) . . ? O9 Mn1 O16 90.82(5) . . ? O7 Mn1 O17 176.37(5) . . ? O9 Mn1 O17 88.50(5) . . ? O16 Mn1 O17 92.53(5) . . ? O7 Mn1 O15 98.67(4) . . ? O9 Mn1 O15 94.86(4) . . ? O16 Mn1 O15 168.96(5) . . ? O17 Mn1 O15 78.19(4) . . ? O7 Mn1 O2W 95.07(5) . . ? O9 Mn1 O2W 170.72(5) . . ? O16 Mn1 O2W 85.88(4) . . ? O17 Mn1 O2W 82.99(4) . . ? O15 Mn1 O2W 87.05(4) . . ? O3 Mn2 O20 94.67(5) . . ? O3 Mn2 O12 94.96(5) . . ? O20 Mn2 O12 76.38(4) . . ? O3 Mn2 O1W 87.19(5) . . ? O20 Mn2 O1W 107.16(5) . . ? O12 Mn2 O1W 175.73(5) . . ? O3 Mn2 O13 170.79(5) . . ? O20 Mn2 O13 92.19(4) . . ? O12 Mn2 O13 92.62(4) . . ? O1W Mn2 O13 84.92(4) . . ? O3 Mn2 O2 98.47(5) . . ? O20 Mn2 O2 161.72(5) . . ? O12 Mn2 O2 89.81(4) . . ? O1W Mn2 O2 86.22(4) . . ? O13 Mn2 O2 76.30(4) . . ? O19 Mn3 O14 88.16(5) 46_465 46_465 ? O19 Mn3 O11 100.79(6) 46_465 . ? O14 Mn3 O11 88.23(5) 46_465 . ? O19 Mn3 O13 99.11(5) 46_465 . ? O14 Mn3 O13 171.16(5) 46_465 . ? O11 Mn3 O13 95.28(5) . . ? O19 Mn3 O2 174.30(5) 46_465 . ? O14 Mn3 O2 93.90(5) 46_465 . ? O11 Mn3 O2 84.60(5) . . ? O13 Mn3 O2 78.39(4) . . ? O19 Mn3 O1W 92.99(5) 46_465 46_465 ? O14 Mn3 O1W 83.91(4) 46_465 46_465 ? O11 Mn3 O1W 163.91(5) . 46_465 ? O13 Mn3 O1W 90.66(4) . 46_465 ? O2 Mn3 O1W 81.96(4) . 46_465 ? O4 Mn4 O5 91.49(6) . . ? O4 Mn4 O12 86.15(5) . . ? O5 Mn4 O12 100.85(5) . . ? O4 Mn4 O10 168.15(5) . . ? O5 Mn4 O10 86.97(5) . . ? O12 Mn4 O10 105.68(4) . . ? O4 Mn4 O8 92.93(5) . . ? O5 Mn4 O8 90.86(5) . . ? O12 Mn4 O8 168.27(5) . . ? O10 Mn4 O8 75.35(4) . . ? O4 Mn4 O20 90.66(5) . . ? O5 Mn4 O20 175.19(5) . . ? O12 Mn4 O20 75.00(4) . . ? O10 Mn4 O20 91.79(4) . . ? O8 Mn4 O20 93.32(4) . . ? O6 Mn5 O10 95.20(5) . . ? O6 Mn5 O15 169.59(5) . 35_665 ? O10 Mn5 O15 94.12(4) . 35_665 ? O6 Mn5 O8 92.65(5) . . ? O10 Mn5 O8 75.54(4) . . ? O15 Mn5 O8 94.16(4) 35_665 . ? O6 Mn5 O17 98.42(5) . 35_665 ? O10 Mn5 O17 90.27(4) . 35_665 ? O15 Mn5 O17 76.88(4) 35_665 35_665 ? O8 Mn5 O17 162.76(4) . 35_665 ? O6 Mn5 O2W 86.43(5) . . ? O10 Mn5 O2W 176.02(4) . . ? O15 Mn5 O2W 83.98(4) 35_665 . ? O8 Mn5 O2W 108.05(4) . . ? O17 Mn5 O2W 85.89(4) 35_665 . ? C1 O2 Mn3 122.97(11) . . ? C1 O2 Mn2 139.35(11) . . ? Mn3 O2 Mn2 96.42(4) . . ? C5 O3 Mn2 126.33(11) . . ? C5 O4 Mn4 137.84(12) . . ? C9 O5 Mn4 136.25(12) . . ? C9 O6 Mn5 128.05(12) . . ? C13 O7 Mn1 138.56(11) . . ? C13 O8 Mn4 131.80(10) . . ? C13 O8 Mn5 126.80(10) . . ? Mn4 O8 Mn5 97.67(5) . . ? C17 O9 Mn1 135.57(11) 32_565 . ? C17 O10 Mn5 128.86(10) . . ? C17 O10 Mn4 130.60(10) . . ? Mn5 O10 Mn4 98.59(5) . . ? C21 O11 Mn3 136.32(12) . . ? C21 O12 Mn2 126.66(11) . . ? C21 O12 Mn4 134.24(11) . . ? Mn2 O12 Mn4 98.58(5) . . ? C25 O13 Mn3 132.71(10) . . ? C25 O13 Mn2 125.64(10) . . ? Mn3 O13 Mn2 98.42(5) . . ? C25 O14 Mn3 143.45(11) . 43_556 ? C29 O15 Mn1 132.92(10) . . ? C29 O15 Mn5 128.76(10) . 32_565 ? Mn1 O15 Mn5 96.69(4) . 32_565 ? C29 O16 Mn1 141.30(11) 35_665 . ? C33 O17 Mn1 122.02(11) . . ? C33 O17 Mn5 139.92(11) . 32_565 ? Mn1 O17 Mn5 96.32(4) . 32_565 ? C37 O19 Mn3 131.82(11) . 43_556 ? C37 O20 Mn2 125.86(10) . . ? C37 O20 Mn4 134.07(10) . . ? Mn2 O20 Mn4 96.99(5) . . ? Mn2 O1W Mn3 106.90(5) . 43_556 ? Mn2 O1W H1WA 120(2) . . ? Mn3 O1W H1WA 114(2) 43_556 . ? Mn2 O1W H1WB 114.1(18) . . ? Mn3 O1W H1WB 91.4(18) 43_556 . ? H1WA O1W H1WB 106(3) . . ? Mn5 O2W Mn1 105.45(5) . . ? Mn5 O2W H2WA 120(2) . . ? Mn1 O2W H2WA 119(2) . . ? Mn5 O2W H2WB 113(2) . . ? Mn1 O2W H2WB 91(2) . . ? H2WA O2W H2WB 105(3) . . ? O1 C1 O2 122.51(16) . . ? O1 C1 C2B 116.4(4) . . ? O2 C1 C2B 118.3(3) . . ? O1 C1 C2A 121.0(2) . . ? O2 C1 C2A 116.0(2) . . ? C2B C1 C2A 24.7(5) . . ? C3A C2A C1 116.8(3) . . ? C3A C2A H2A1 108.1 . . ? C1 C2A H2A1 108.1 . . ? C3A C2A H2A2 108.1 . . ? C1 C2A H2A2 108.1 . . ? H2A1 C2A H2A2 107.3 . . ? C4A C3A C2A 113.1(4) . . ? C4A C3A H3A1 109.0 . . ? C2A C3A H3A1 109.0 . . ? C4A C3A H3A2 109.0 . . ? C2A C3A H3A2 109.0 . . ? H3A1 C3A H3A2 107.8 . . ? C3A C4A H4A1 109.5 . . ? C3A C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? C3A C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? C3B C2B C1 104.6(9) . . ? C3B C2B H2B1 110.8 . . ? C1 C2B H2B1 110.8 . . ? C3B C2B H2B2 110.8 . . ? C1 C2B H2B2 110.8 . . ? H2B1 C2B H2B2 108.9 . . ? C2B C3B C4B 112.2(15) . . ? C2B C3B H3B1 109.2 . . ? C4B C3B H3B1 109.2 . . ? C2B C3B H3B2 109.2 . . ? C4B C3B H3B2 109.2 . . ? H3B1 C3B H3B2 107.9 . . ? C3B C4B H4B1 109.5 . . ? C3B C4B H4B2 109.5 . . ? H4B1 C4B H4B2 109.5 . . ? C3B C4B H4B3 109.5 . . ? H4B1 C4B H4B3 109.5 . . ? H4B2 C4B H4B3 109.5 . . ? O4 C5 O3 125.96(16) . . ? O4 C5 C6 117.46(16) . . ? O3 C5 C6 116.56(16) . . ? C5 C6 C7 115.20(18) . . ? C5 C6 H6A 108.5 . . ? C7 C6 H6A 108.5 . . ? C5 C6 H6B 108.5 . . ? C7 C6 H6B 108.5 . . ? H6A C6 H6B 107.5 . . ? C8B C7 C8A 94.7 . . ? C8B C7 C6 115.50(13) . . ? C8A C7 C6 116.30(12) . . ? C8B C7 H7A 113.4 . . ? C8A C7 H7A 108.2 . . ? C6 C7 H7A 108.2 . . ? C8B C7 H7B 13.6 . . ? C8A C7 H7B 108.2 . . ? C6 C7 H7B 108.2 . . ? H7A C7 H7B 107.4 . . ? C7 C8A H8A1 109.5 . . ? C7 C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C7 C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? C7 C8B H8B1 109.5 . . ? C7 C8B H8B2 109.5 . . ? H8B1 C8B H8B2 109.5 . . ? C7 C8B H8B3 109.5 . . ? H8B1 C8B H8B3 109.5 . . ? H8B2 C8B H8B3 109.5 . . ? O5 C9 O6 125.85(17) . . ? O5 C9 C10A 118.05(19) . . ? O6 C9 C10A 116.10(18) . . ? C11A C10A C9 107.0(6) . . ? C11A C10A H10A 110.3 . . ? C9 C10A H10A 110.3 . . ? C11A C10A H10B 110.3 . . ? C9 C10A H10B 110.3 . . ? H10A C10A H10B 108.6 . . ? C12A C11A C10A 118.1(16) . . ? C12A C11A H11A 107.8 . . ? C10A C11A H11A 107.8 . . ? C12A C11A H11B 107.8 . . ? C10A C11A H11B 107.8 . . ? H11A C11A H11B 107.1 . . ? C11A C12A H12A 109.5 . . ? C11A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C11A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C12B C11B H11C 108.6 . . ? C12B C11B H11D 108.6 . . ? H11C C11B H11D 107.6 . . ? C11B C12B H12D 109.5 . . ? C11B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C11B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? O7 C13 O8 122.88(14) . . ? O7 C13 C14 117.35(14) . . ? O8 C13 C14 119.76(14) . . ? C13 C14 C15 112.83(14) . . ? C13 C14 H14A 109.0 . . ? C15 C14 H14A 109.0 . . ? C13 C14 H14B 109.0 . . ? C15 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C16 C15 C14 112.56(16) . . ? C16 C15 H15A 109.1 . . ? C14 C15 H15A 109.1 . . ? C16 C15 H15B 109.1 . . ? C14 C15 H15B 109.1 . . ? H15A C15 H15B 107.8 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O9 C17 O10 123.62(15) 35_665 . ? O9 C17 C18 120.06(15) 35_665 . ? O10 C17 C18 116.31(14) . . ? C17 C18 C19 116.06(15) . . ? C17 C18 H18A 108.3 . . ? C19 C18 H18A 108.3 . . ? C17 C18 H18B 108.3 . . ? C19 C18 H18B 108.3 . . ? H18A C18 H18B 107.4 . . ? C18 C19 C20 112.78(19) . . ? C18 C19 H19A 109.0 . . ? C20 C19 H19A 109.0 . . ? C18 C19 H19B 109.0 . . ? C20 C19 H19B 109.0 . . ? H19A C19 H19B 107.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O11 C21 O12 123.57(16) . . ? O11 C21 C22 118.85(17) . . ? O12 C21 C22 117.58(18) . . ? C23 C22 C21 116.9(2) . . ? C23 C22 H22A 108.1 . . ? C21 C22 H22A 108.1 . . ? C23 C22 H22B 108.1 . . ? C21 C22 H22B 108.1 . . ? H22A C22 H22B 107.3 . . ? C22 C23 C24 117.0(3) . . ? C22 C23 H23A 108.0 . . ? C24 C23 H23A 108.0 . . ? C22 C23 H23B 108.0 . . ? C24 C23 H23B 108.0 . . ? H23A C23 H23B 107.3 . . ? 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 . . ? O14 C25 O13 122.51(15) . . ? O14 C25 C26 119.15(15) . . ? O13 C25 C26 118.33(14) . . ? C25 C26 C27 113.88(14) . . ? C25 C26 H26A 108.8 . . ? C27 C26 H26A 108.8 . . ? C25 C26 H26B 108.8 . . ? C27 C26 H26B 108.8 . . ? H26A C26 H26B 107.7 . . ? C28 C27 C26 112.12(16) . . ? C28 C27 H27A 109.2 . . ? C26 C27 H27A 109.2 . . ? C28 C27 H27B 109.2 . . ? C26 C27 H27B 109.2 . . ? H27A C27 H27B 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O16 C29 O15 123.19(15) 32_565 . ? O16 C29 C30 119.32(15) 32_565 . ? O15 C29 C30 117.49(14) . . ? C31 C30 C29 115.83(15) . . ? C31 C30 H30A 108.3 . . ? C29 C30 H30A 108.3 . . ? C31 C30 H30B 108.3 . . ? C29 C30 H30B 108.3 . . ? H30A C30 H30B 107.4 . . ? C30 C31 C32 113.12(17) . . ? C30 C31 H31A 109.0 . . ? C32 C31 H31A 109.0 . . ? C30 C31 H31B 109.0 . . ? C32 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O18 C33 O17 122.75(17) . . ? O18 C33 C34B 117.2(3) . . ? O17 C33 C34B 118.0(3) . . ? O18 C33 C34A 121.1(2) . . ? O17 C33 C34A 115.2(2) . . ? C34B C33 C34A 25.0(3) . . ? C35A C34A C33 116.3(4) . . ? C35A C34A H34A 108.2 . . ? C33 C34A H34A 108.2 . . ? C35A C34A H34B 108.2 . . ? C33 C34A H34B 108.2 . . ? H34A C34A H34B 107.4 . . ? C34A C35A C36A 112.3(6) . . ? C34A C35A H35A 109.1 . . ? C36A C35A H35A 109.1 . . ? C34A C35A H35B 109.1 . . ? C36A C35A H35B 109.1 . . ? H35A C35A H35B 107.9 . . ? C35A C36A H36A 109.5 . . ? C35A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? C35A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C35B C34B C33 105.5(6) . . ? C35B C34B H34C 110.6 . . ? C33 C34B H34C 110.6 . . ? C35B C34B H34D 110.6 . . ? C33 C34B H34D 110.6 . . ? H34C C34B H34D 108.8 . . ? C34B C35B C36B 113.7(7) . . ? C34B C35B H35C 108.8 . . ? C36B C35B H35C 108.8 . . ? C34B C35B H35D 108.8 . . ? C36B C35B H35D 108.8 . . ? H35C C35B H35D 107.7 . . ? C35B C36B H36D 109.5 . . ? C35B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C35B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? O19 C37 O20 123.39(16) . . ? O19 C37 C38A 118.64(16) . . ? O20 C37 C38A 117.94(15) . . ? C37 C38A C39A 108.5(3) . . ? C37 C38A H38A 110.0 . . ? C39A C38A H38A 110.0 . . ? C37 C38A H38B 110.0 . . ? C39A C38A H38B 110.0 . . ? H38A C38A H38B 108.4 . . ? C40A C39A C38A 122.4(5) . . ? C40A C39A H39A 106.7 . . ? C38A C39A H39A 106.7 . . ? C40A C39A H39B 106.7 . . ? C38A C39A H39B 106.7 . . ? H39A C39A H39B 106.6 . . ? C39A C40A H40A 109.5 . . ? C39A C40A H40B 109.5 . . ? H40A C40A H40B 109.5 . . ? C39A C40A H40C 109.5 . . ? H40A C40A H40C 109.5 . . ? H40B C40A H40C 109.5 . . ? H39C C39B H39D 107.4 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.396 _refine_diff_density_min -1.173 _refine_diff_density_rms 0.077 #END data_MnC4_cubic_298K _audit_creation_method SHELXL-97 _chemical_name_systematic ; 'Manganese(II) butyrate hydrate (0.4)' ; _chemical_name_common 'Pentamanganese(II) decabutyrate dihydrate' _chemical_melting_point ? _chemical_formula_moiety 5(Mn+2),10(C4O2H7-),2(H2O) _chemical_formula_sum 'C40 H74 Mn5 O22' _chemical_formula_weight 1181.69 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' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Ia-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z, x, y+1/2' 'z, x+1/2, -y' 'z+1/2, -x, y' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z, x' '-y, z, x+1/2' 'y, z+1/2, -x' _cell_length_a 40.580(5) _cell_length_b 40.580(5) _cell_length_c 40.580(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 66825(13) _cell_formula_units_Z 48 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour pink _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.409 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 29520 _exptl_absorpt_coefficient_mu 1.172 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.75130 _diffrn_radiation_type Synchrotron _diffrn_radiation_source Synchrotron _diffrn_radiation_monochromator Synchrotron _diffrn_measurement_device_type ADSCq210rCCD-HUBER _diffrn_measurement_method 'f\ scans' _diffrn_detector_area_resol_mean 9.77 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13744 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0215 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min 2 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 29.99 _reflns_number_total 13744 _reflns_number_gt 12572 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CCD Server Software Huber' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0682P)^2^+83.1385P] 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 SHELXL _refine_ls_extinction_coef 0.000387(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13744 _refine_ls_number_parameters 659 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.1137 _refine_ls_wR_factor_gt 0.1109 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _refine_ls_shift/su_max 0.003 _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 C1 C 0.23767(5) 0.73129(5) 0.16098(5) 0.0415(4) Uani 1 1 d . . . C2 C 0.26548(7) 0.70789(9) 0.15334(12) 0.0931(13) Uani 1 1 d . . . H2A H 0.2624 0.6878 0.1659 0.112 Uiso 1 1 calc R . . H2B H 0.2861 0.7178 0.1604 0.112 Uiso 1 1 calc R . . C3 C 0.26818(18) 0.69910(16) 0.11703(17) 0.185(4) Uani 1 1 d . . . H3A H 0.2478 0.6886 0.1101 0.222 Uiso 1 1 calc R . . H3B H 0.2706 0.7192 0.1044 0.222 Uiso 1 1 calc R . . C4 C 0.2958(2) 0.67713(19) 0.1094(3) 0.258(6) Uani 1 1 d . . . H4A H 0.2961 0.6727 0.0862 0.386 Uiso 1 1 calc R . . H4B H 0.2932 0.6568 0.1213 0.386 Uiso 1 1 calc R . . H4C H 0.3161 0.6875 0.1158 0.386 Uiso 1 1 calc R . . C5 C 0.21367(5) 0.61657(5) 0.14240(6) 0.0467(5) Uani 1 1 d . . . C6 C 0.24415(7) 0.59539(8) 0.14447(10) 0.0832(10) Uani 1 1 d . . . H6A H 0.2631 0.6099 0.1463 0.100 Uiso 1 1 calc R . . H6B H 0.2429 0.5827 0.1647 0.100 Uiso 1 1 calc R . . C7 C 0.25036(12) 0.57240(14) 0.11720(17) 0.148(2) Uani 1 1 d . . . H7A H 0.2318 0.5574 0.1158 0.177 Uiso 1 1 calc R . . H7B H 0.2509 0.5850 0.0969 0.177 Uiso 1 1 calc R . . C8 C 0.2802(2) 0.5530(2) 0.1190(2) 0.248(5) Uani 1 1 d . . . H8A H 0.2814 0.5387 0.1002 0.373 Uiso 1 1 calc R . . H8B H 0.2800 0.5401 0.1388 0.373 Uiso 1 1 calc R . . H8C H 0.2990 0.5674 0.1191 0.373 Uiso 1 1 calc R . . C9 C 0.14460(6) 0.59272(6) 0.03579(5) 0.0466(5) Uani 1 1 d . . . C10 C 0.16271(9) 0.59065(11) 0.00325(8) 0.0899(12) Uani 1 1 d . . . H10A H 0.1659 0.5675 -0.0018 0.108 Uiso 1 1 calc R . . H10B H 0.1483 0.5996 -0.0136 0.108 Uiso 1 1 calc R . . C11 C 0.19338(18) 0.60639(18) 0.00033(15) 0.205(4) Uani 1 1 d D . . H11A H 0.2080 0.5981 0.0174 0.245 Uiso 1 1 calc R . . H11B H 0.1904 0.6298 0.0041 0.245 Uiso 1 1 calc R . . C12 C 0.2097(3) 0.6015(3) -0.03303(18) 0.360(9) Uani 1 1 d D . . H12A H 0.2303 0.6130 -0.0335 0.540 Uiso 1 1 calc R . . H12B H 0.1956 0.6099 -0.0500 0.540 Uiso 1 1 calc R . . H12C H 0.2134 0.5784 -0.0366 0.540 Uiso 1 1 calc R . . C13 C 0.13486(5) 0.54743(5) 0.12720(5) 0.0349(4) Uani 1 1 d . . . C14 C 0.15772(7) 0.54933(6) 0.15676(6) 0.0540(6) Uani 1 1 d . . . H14A H 0.1803 0.5468 0.1493 0.065 Uiso 1 1 calc R . . H14B H 0.1557 0.5710 0.1667 0.065 Uiso 1 1 calc R . . C15 C 0.15062(9) 0.52347(7) 0.18267(7) 0.0705(8) Uani 1 1 d . . . H15A H 0.1488 0.5021 0.1721 0.085 Uiso 1 1 calc R . . H15B H 0.1690 0.5225 0.1980 0.085 Uiso 1 1 calc R . . C16 C 0.11951(11) 0.53029(11) 0.20152(9) 0.0943(12) Uani 1 1 d . . . H16A H 0.1160 0.5132 0.2175 0.141 Uiso 1 1 calc R . . H16B H 0.1012 0.5309 0.1866 0.141 Uiso 1 1 calc R . . H16C H 0.1214 0.5511 0.2126 0.141 Uiso 1 1 calc R . . C17 C 0.07152(5) 0.65057(5) 0.09480(5) 0.0372(4) Uani 1 1 d . . . C18 C 0.08432(7) 0.68539(6) 0.09896(9) 0.0687(8) Uani 1 1 d . . . H18A H 0.0921 0.6876 0.1215 0.082 Uiso 1 1 calc R . . H18B H 0.1033 0.6879 0.0847 0.082 Uiso 1 1 calc R . . C19 C 0.06246(12) 0.71257(9) 0.09248(16) 0.131(2) Uani 1 1 d . . . H19A H 0.0736 0.7327 0.0988 0.157 Uiso 1 1 calc R . . H19B H 0.0434 0.7102 0.1067 0.157 Uiso 1 1 calc R . . C20 C 0.0508(2) 0.71650(15) 0.05862(19) 0.195(4) Uani 1 1 d . . . H20A H 0.0361 0.7350 0.0575 0.292 Uiso 1 1 calc R . . H20B H 0.0393 0.6969 0.0519 0.292 Uiso 1 1 calc R . . H20C H 0.0692 0.7202 0.0443 0.292 Uiso 1 1 calc R . . C21 C 0.16920(5) 0.69781(5) 0.08764(5) 0.0403(4) Uani 1 1 d . . . C22 C 0.17576(12) 0.68902(8) 0.05241(7) 0.0929(13) Uani 1 1 d . . . H22A H 0.1895 0.6695 0.0524 0.111 Uiso 1 1 calc R . . H22B H 0.1549 0.6829 0.0425 0.111 Uiso 1 1 calc R . . C23 C 0.1906(2) 0.71200(15) 0.03175(12) 0.209(4) Uani 1 1 d . . . H23A H 0.2105 0.7192 0.0428 0.251 Uiso 1 1 calc R . . H23B H 0.1760 0.7309 0.0311 0.251 Uiso 1 1 calc R . . C24 C 0.1995(3) 0.7050(2) -0.00198(16) 0.258(6) Uani 1 1 d . . . H24A H 0.2093 0.7242 -0.0117 0.386 Uiso 1 1 calc R . . H24B H 0.1802 0.6989 -0.0142 0.386 Uiso 1 1 calc R . . H24C H 0.2151 0.6871 -0.0024 0.386 Uiso 1 1 calc R . . C25 C 0.11931(5) 0.72273(5) 0.18955(5) 0.0362(4) Uani 1 1 d . . . C26 C 0.09845(7) 0.75373(7) 0.18904(8) 0.0635(7) Uani 1 1 d . . . H26A H 0.0916 0.7579 0.1665 0.076 Uiso 1 1 calc R . . H26B H 0.1120 0.7722 0.1959 0.076 Uiso 1 1 calc R . . C27 C 0.06798(8) 0.75262(9) 0.21080(9) 0.0774(9) Uani 1 1 d . . . H27A H 0.0743 0.7455 0.2327 0.093 Uiso 1 1 calc R . . H27B H 0.0588 0.7746 0.2126 0.093 Uiso 1 1 calc R . . C28 C 0.04299(9) 0.73061(11) 0.19812(14) 0.1139(16) Uani 1 1 d . . . H28A H 0.0243 0.7307 0.2126 0.171 Uiso 1 1 calc R . . H28B H 0.0518 0.7087 0.1967 0.171 Uiso 1 1 calc R . . H28C H 0.0363 0.7378 0.1766 0.171 Uiso 1 1 calc R . . C29 C 0.13229(4) 0.46009(5) 0.04632(4) 0.0333(3) Uani 1 1 d . . . C30 C 0.15577(6) 0.48869(6) 0.04847(7) 0.0575(6) Uani 1 1 d . . . H30A H 0.1446 0.5081 0.0402 0.069 Uiso 1 1 calc R . . H30B H 0.1607 0.4926 0.0715 0.069 Uiso 1 1 calc R . . C31 C 0.18753(9) 0.48504(10) 0.03038(11) 0.0955(13) Uani 1 1 d . . . H31A H 0.1831 0.4850 0.0069 0.115 Uiso 1 1 calc R . . H31B H 0.1972 0.4639 0.0360 0.115 Uiso 1 1 calc R . . C32 C 0.21233(10) 0.51221(12) 0.03800(14) 0.1252(18) Uani 1 1 d . . . H32A H 0.2321 0.5086 0.0255 0.188 Uiso 1 1 calc R . . H32B H 0.2174 0.5120 0.0611 0.188 Uiso 1 1 calc R . . H32C H 0.2031 0.5332 0.0322 0.188 Uiso 1 1 calc R . . C33 C 0.01776(5) 0.47243(5) 0.08602(6) 0.0430(4) Uani 1 1 d . . . C34A C -0.0115(3) 0.4524(4) 0.0979(3) 0.089(4) Uani 0.583(13) 1 d PD A 1 H34A H -0.0302 0.4671 0.1004 0.107 Uiso 0.583(13) 1 calc PR A 1 H34B H -0.0172 0.4365 0.0809 0.107 Uiso 0.583(13) 1 calc PR A 1 C35A C -0.0069(3) 0.4341(3) 0.1297(3) 0.132(5) Uani 0.583(13) 1 d PD A 1 H35A H -0.0021 0.4491 0.1477 0.159 Uiso 0.583(13) 1 calc PR A 1 H35B H 0.0108 0.4181 0.1280 0.159 Uiso 0.583(13) 1 calc PR A 1 C36A C -0.0410(4) 0.4166(3) 0.1350(5) 0.274(13) Uani 0.583(13) 1 d P A 1 H36A H -0.0411 0.4057 0.1560 0.410 Uiso 0.583(13) 1 calc PR A 1 H36B H -0.0444 0.4007 0.1178 0.410 Uiso 0.583(13) 1 calc PR A 1 H36C H -0.0583 0.4327 0.1344 0.410 Uiso 0.583(13) 1 calc PR A 1 C34B C -0.0099(3) 0.4480(4) 0.0867(5) 0.068(4) Uani 0.417(13) 1 d P A 2 H34C H -0.0016 0.4260 0.0826 0.082 Uiso 0.417(13) 1 calc PR A 2 H34D H -0.0260 0.4533 0.0699 0.082 Uiso 0.417(13) 1 calc PR A 2 C35B C -0.0256(4) 0.4498(4) 0.1208(5) 0.178(11) Uani 0.417(13) 1 d PD A 2 H35C H -0.0333 0.4721 0.1244 0.213 Uiso 0.417(13) 1 calc PR A 2 H35D H -0.0447 0.4355 0.1211 0.213 Uiso 0.417(13) 1 calc PR A 2 C36B C -0.0036(7) 0.4404(11) 0.1491(6) 0.33(3) Uani 0.417(13) 1 d PD A 2 H36D H -0.0158 0.4417 0.1693 0.497 Uiso 0.417(13) 1 calc PR A 2 H36E H 0.0148 0.4552 0.1500 0.497 Uiso 0.417(13) 1 calc PR A 2 H36F H 0.0041 0.4183 0.1460 0.497 Uiso 0.417(13) 1 calc PR A 2 C37 C 0.11774(5) 0.63146(5) 0.18223(5) 0.0359(4) Uani 1 1 d . . . C38A C 0.08417(7) 0.61788(11) 0.17618(7) 0.0869(12) Uani 0.606(9) 1 d P B 1 H38A H 0.0863 0.5961 0.1666 0.104 Uiso 0.606(9) 1 calc PR B 1 H38B H 0.0731 0.6317 0.1601 0.104 Uiso 0.606(9) 1 calc PR B 1 C39A C 0.06274(14) 0.6155(3) 0.20678(14) 0.111(4) Uani 0.606(9) 1 d P B 1 H39A H 0.0580 0.5923 0.2101 0.133 Uiso 0.606(9) 1 calc PR B 1 H39B H 0.0762 0.6225 0.2252 0.133 Uiso 0.606(9) 1 calc PR B 1 C40A C 0.0342(2) 0.6315(2) 0.20931(16) 0.198(4) Uani 0.606(9) 1 d P B 1 H40A H 0.0243 0.6266 0.2302 0.297 Uiso 0.606(9) 1 calc PR B 1 H40B H 0.0197 0.6245 0.1919 0.297 Uiso 0.606(9) 1 calc PR B 1 H40C H 0.0380 0.6547 0.2076 0.297 Uiso 0.606(9) 1 calc PR B 1 C38B C 0.08417(7) 0.61788(11) 0.17618(7) 0.0869(12) Uani 0.394(9) 1 d P B 2 H38C H 0.0833 0.6114 0.1532 0.104 Uiso 0.394(9) 1 calc PR B 2 H38D H 0.0823 0.5978 0.1891 0.104 Uiso 0.394(9) 1 calc PR B 2 C39B C 0.05643(19) 0.6360(2) 0.1822(3) 0.090(4) Uani 0.394(9) 1 d P B 2 H39C H 0.0431 0.6344 0.1625 0.108 Uiso 0.394(9) 1 calc PR B 2 H39D H 0.0637 0.6588 0.1835 0.108 Uiso 0.394(9) 1 calc PR B 2 C40B C 0.0342(2) 0.6315(2) 0.20931(16) 0.198(4) Uani 0.394(9) 1 d P B 2 H40D H 0.0171 0.6478 0.2083 0.297 Uiso 0.394(9) 1 calc PR B 2 H40E H 0.0460 0.6337 0.2297 0.297 Uiso 0.394(9) 1 calc PR B 2 H40F H 0.0246 0.6099 0.2081 0.297 Uiso 0.394(9) 1 calc PR B 2 H1WB H 0.2029(8) 0.6794(8) 0.2271(8) 0.073(10) Uiso 1 1 d . . . H2WA H 0.0764(8) 0.5161(8) 0.0433(8) 0.071(10) Uiso 1 1 d . . . H2WB H 0.0515(7) 0.5172(7) 0.0648(7) 0.054(7) Uiso 1 1 d . . . H1WA H 0.1845(7) 0.7046(8) 0.2230(7) 0.061(8) Uiso 1 1 d . . . O1 O 0.24348(4) 0.75906(4) 0.17273(4) 0.0481(4) Uani 1 1 d . . . O2 O 0.20862(3) 0.72152(3) 0.15403(4) 0.0378(3) Uani 1 1 d . B . O1W O 0.18691(4) 0.68480(4) 0.21591(3) 0.0366(3) Uani 1 1 d . B . O3 O 0.21193(4) 0.64093(4) 0.16150(5) 0.0516(4) Uani 1 1 d . B . O2W O 0.07195(4) 0.52389(3) 0.06040(4) 0.0362(3) Uani 1 1 d . A . O4 O 0.19220(4) 0.60791(4) 0.12235(5) 0.0542(4) Uani 1 1 d . B . O5 O 0.15614(4) 0.61102(4) 0.05745(4) 0.0553(4) Uani 1 1 d . B . O6 O 0.11882(4) 0.57596(4) 0.03823(4) 0.0495(4) Uani 1 1 d . A . O7 O 0.12924(4) 0.51975(4) 0.11560(4) 0.0457(3) Uani 1 1 d . A . O8 O 0.12313(3) 0.57381(3) 0.11518(3) 0.0384(3) Uani 1 1 d . A . O9 O 0.09585(4) 0.45844(4) 0.14555(4) 0.0471(3) Uani 1 1 d . A . O10 O 0.09295(3) 0.62811(3) 0.09053(3) 0.0369(3) Uani 1 1 d . A . O11 O 0.16750(4) 0.72726(4) 0.09491(4) 0.0487(4) Uani 1 1 d . B . O12 O 0.16573(4) 0.67445(3) 0.10839(3) 0.0376(3) Uani 1 1 d . B . O13 O 0.14206(3) 0.72013(3) 0.16796(3) 0.0348(3) Uani 1 1 d . B . O14 O 0.11476(4) 0.70226(4) 0.21146(4) 0.0438(3) Uani 1 1 d . . . O15 O 0.11123(3) 0.45672(3) 0.06955(3) 0.0338(3) Uani 1 1 d . A . O16 O 0.05889(4) 0.52255(4) 0.13417(4) 0.0447(3) Uani 1 1 d . A . O17 O 0.04656(3) 0.46042(3) 0.09033(4) 0.0381(3) Uani 1 1 d . A . O18 O 0.01277(4) 0.50117(4) 0.07683(4) 0.0490(4) Uani 1 1 d . A . O19 O 0.12861(4) 0.63146(4) 0.21078(4) 0.0477(4) Uani 1 1 d . B . O20 O 0.13388(3) 0.64243(3) 0.15775(3) 0.0390(3) Uani 1 1 d . B . Mn1 Mn 0.088604(7) 0.490562(6) 0.105270(7) 0.03268(8) Uani 1 1 d . . . Mn2 Mn 0.175665(7) 0.677424(6) 0.162061(7) 0.03131(8) Uani 1 1 d . . . Mn3 Mn 0.169209(7) 0.755565(7) 0.138448(7) 0.03290(8) Uani 1 1 d . . . Mn4 Mn 0.145236(7) 0.623551(7) 0.106776(7) 0.03435(8) Uani 1 1 d . . . Mn5 Mn 0.084365(6) 0.575898(7) 0.076279(7) 0.03056(8) 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 C1 0.0332(9) 0.0396(10) 0.0518(11) 0.0031(8) -0.0085(8) -0.0046(7) C2 0.0425(14) 0.0709(19) 0.166(4) -0.036(2) -0.0196(19) 0.0095(13) C3 0.215(7) 0.140(5) 0.200(7) 0.029(5) 0.130(6) 0.090(5) C4 0.213(9) 0.151(6) 0.409(15) -0.062(8) 0.197(10) 0.011(6) C5 0.0354(10) 0.0403(10) 0.0645(14) 0.0000(9) -0.0054(9) 0.0024(8) C6 0.0524(15) 0.0764(19) 0.121(3) -0.0255(19) -0.0239(17) 0.0276(14) C7 0.090(3) 0.146(5) 0.207(6) -0.070(4) -0.010(4) 0.059(3) C8 0.179(7) 0.242(10) 0.324(13) -0.104(9) -0.008(8) 0.130(7) C9 0.0459(11) 0.0545(12) 0.0393(10) -0.0078(9) 0.0072(8) -0.0027(9) C10 0.087(2) 0.124(3) 0.0585(17) -0.0277(19) 0.0318(16) -0.028(2) C11 0.226(7) 0.218(7) 0.170(6) -0.095(5) 0.147(6) -0.126(6) C12 0.409(16) 0.410(16) 0.261(11) -0.153(11) 0.272(11) -0.235(13) C13 0.0332(8) 0.0347(9) 0.0368(9) -0.0029(7) -0.0059(7) -0.0018(7) C14 0.0611(14) 0.0472(12) 0.0538(13) 0.0028(10) -0.0269(11) -0.0045(10) C15 0.102(2) 0.0533(14) 0.0566(15) 0.0082(12) -0.0330(15) -0.0029(14) C16 0.119(3) 0.105(3) 0.0595(18) 0.0040(18) -0.0021(19) -0.020(2) C17 0.0364(9) 0.0311(8) 0.0440(10) -0.0025(7) -0.0095(7) 0.0015(7) C18 0.0587(15) 0.0340(11) 0.114(2) -0.0066(13) -0.0256(15) -0.0029(10) C19 0.096(3) 0.0476(17) 0.250(7) 0.020(3) -0.045(4) 0.0017(18) C20 0.243(8) 0.119(4) 0.222(8) 0.077(5) -0.135(7) -0.039(5) C21 0.0493(11) 0.0384(9) 0.0333(9) 0.0005(7) -0.0020(8) -0.0103(8) C22 0.173(4) 0.0653(18) 0.0406(13) -0.0069(12) 0.0250(18) -0.031(2) C23 0.416(12) 0.133(5) 0.079(3) -0.016(3) 0.110(5) -0.078(6) C24 0.443(16) 0.224(9) 0.106(5) 0.018(5) 0.124(7) -0.054(9) C25 0.0329(8) 0.0383(9) 0.0376(9) 0.0089(7) -0.0012(7) 0.0004(7) C26 0.0580(14) 0.0539(14) 0.0785(18) 0.0213(13) 0.0160(13) 0.0147(11) C27 0.0623(17) 0.082(2) 0.088(2) 0.0184(17) 0.0178(15) 0.0238(15) C28 0.062(2) 0.104(3) 0.176(5) 0.019(3) -0.005(3) 0.006(2) C29 0.0296(8) 0.0352(8) 0.0351(8) -0.0048(7) -0.0048(6) 0.0038(6) C30 0.0516(13) 0.0516(13) 0.0692(16) -0.0181(11) 0.0142(11) -0.0150(10) C31 0.071(2) 0.104(3) 0.111(3) -0.031(2) 0.038(2) -0.033(2) C32 0.076(2) 0.121(4) 0.179(5) 0.001(3) 0.024(3) -0.045(2) C33 0.0323(9) 0.0421(10) 0.0547(12) -0.0053(9) -0.0061(8) 0.0039(8) C34A 0.057(5) 0.071(7) 0.140(10) 0.016(7) 0.009(6) -0.002(4) C35A 0.124(8) 0.105(7) 0.167(10) 0.040(7) 0.086(7) 0.005(6) C36A 0.268(19) 0.150(11) 0.40(3) 0.012(13) 0.24(2) -0.076(11) C34B 0.021(3) 0.049(4) 0.134(11) -0.016(6) -0.001(5) 0.000(3) C35B 0.152(14) 0.098(10) 0.28(2) -0.046(12) 0.168(17) -0.048(9) C36B 0.41(5) 0.38(5) 0.20(3) 0.08(3) 0.14(3) 0.13(4) C37 0.0369(9) 0.0370(9) 0.0336(8) -0.0031(7) -0.0053(7) -0.0052(7) C38A 0.0491(14) 0.162(4) 0.0492(14) 0.0133(18) -0.0060(11) -0.0480(19) C39A 0.055(3) 0.220(10) 0.059(3) 0.016(4) 0.002(2) -0.046(4) C40A 0.250(9) 0.210(7) 0.134(5) 0.039(5) 0.104(6) 0.124(7) C38B 0.0491(14) 0.162(4) 0.0492(14) 0.0133(18) -0.0060(11) -0.0480(19) C39B 0.047(4) 0.081(6) 0.141(10) 0.018(6) 0.012(5) 0.007(4) C40B 0.250(9) 0.210(7) 0.134(5) 0.039(5) 0.104(6) 0.124(7) O1 0.0384(7) 0.0434(8) 0.0626(9) -0.0030(7) -0.0091(7) -0.0102(6) O2 0.0316(6) 0.0328(6) 0.0490(8) 0.0039(5) -0.0059(5) -0.0056(5) O1W 0.0368(7) 0.0404(7) 0.0325(6) 0.0029(5) -0.0081(5) 0.0006(6) O3 0.0448(8) 0.0433(8) 0.0668(10) -0.0051(7) -0.0140(7) 0.0069(6) O2W 0.0411(7) 0.0321(6) 0.0356(7) -0.0074(5) -0.0008(5) 0.0022(5) O4 0.0409(8) 0.0484(9) 0.0733(11) -0.0079(8) -0.0125(8) 0.0048(7) O5 0.0562(9) 0.0631(10) 0.0465(9) -0.0147(7) 0.0101(7) -0.0155(8) O6 0.0445(8) 0.0601(9) 0.0438(8) -0.0135(7) 0.0059(6) -0.0063(7) O7 0.0439(8) 0.0365(7) 0.0568(9) -0.0137(6) -0.0087(7) -0.0001(6) O8 0.0386(7) 0.0340(6) 0.0428(7) 0.0030(5) -0.0132(6) -0.0038(5) O9 0.0658(10) 0.0365(7) 0.0391(7) -0.0004(6) -0.0093(7) 0.0054(7) O10 0.0357(6) 0.0319(6) 0.0432(7) -0.0053(5) -0.0085(5) 0.0014(5) O11 0.0704(10) 0.0359(7) 0.0398(7) 0.0022(6) -0.0083(7) -0.0076(7) O12 0.0451(7) 0.0336(6) 0.0341(6) 0.0007(5) -0.0042(5) -0.0085(5) O13 0.0328(6) 0.0325(6) 0.0392(7) 0.0054(5) 0.0015(5) -0.0018(5) O14 0.0382(7) 0.0488(8) 0.0443(7) 0.0206(6) -0.0022(6) 0.0013(6) O15 0.0341(6) 0.0317(6) 0.0356(6) -0.0046(5) -0.0003(5) 0.0017(5) O16 0.0536(8) 0.0417(7) 0.0389(7) -0.0034(6) -0.0021(6) 0.0190(6) O17 0.0327(6) 0.0334(6) 0.0483(8) -0.0056(5) -0.0039(5) 0.0062(5) O18 0.0403(7) 0.0420(8) 0.0647(10) -0.0012(7) -0.0081(7) 0.0116(6) O19 0.0620(9) 0.0422(8) 0.0390(7) 0.0001(6) -0.0178(7) -0.0061(7) O20 0.0399(7) 0.0381(7) 0.0391(7) -0.0040(5) 0.0002(5) -0.0109(5) Mn1 0.03655(15) 0.02674(13) 0.03475(14) -0.00465(10) -0.00451(10) 0.00406(10) Mn2 0.03281(14) 0.02820(13) 0.03291(14) 0.00096(10) -0.00591(10) -0.00412(10) Mn3 0.03512(14) 0.02750(13) 0.03607(14) 0.00509(10) -0.00313(10) -0.00444(10) Mn4 0.03346(14) 0.03276(14) 0.03685(15) -0.00443(10) -0.00441(11) -0.00502(10) Mn5 0.02832(13) 0.03061(14) 0.03275(14) -0.00487(10) -0.00402(10) 0.00104(9) _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 C1 O1 1.246(3) . ? C1 O2 1.275(2) . ? C1 C2 1.507(4) . ? C2 C3 1.520(8) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.464(8) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 O4 1.243(3) . ? C5 O3 1.258(3) . ? C5 C6 1.508(3) . ? C6 C7 1.469(6) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.446(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 O5 1.243(3) . ? C9 O6 1.252(3) . ? C9 C10 1.514(3) . ? C10 C11 1.404(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.520(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 O7 1.239(2) . ? C13 O8 1.269(2) . ? C13 C14 1.518(3) . ? C14 C15 1.513(4) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.502(5) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 O9 1.234(2) 35_665 ? C17 O10 1.272(2) . ? C17 C18 1.515(3) . ? C18 C19 1.440(4) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.462(8) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 O11 1.233(3) . ? C21 O12 1.276(2) . ? C21 C22 1.497(3) . ? C22 C23 1.390(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.445(7) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 O14 1.231(2) . ? C25 O13 1.277(2) . ? C25 C26 1.516(3) . ? C26 C27 1.520(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.446(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 O16 1.237(2) 32_565 ? C29 O15 1.280(2) . ? C29 C30 1.504(3) . ? C30 C31 1.490(4) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.525(5) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 O18 1.241(3) . ? C33 O17 1.278(2) . ? C33 C34B 1.497(16) . ? C33 C34A 1.520(14) . ? C34A C35A 1.500(2) . ? C34A H34A 0.9700 . ? C34A H34B 0.9700 . ? C35A C36A 1.568(16) . ? C35A H35A 0.9700 . ? C35A H35B 0.9700 . ? C36A H36A 0.9600 . ? C36A H36B 0.9600 . ? C36A H36C 0.9600 . ? C34B C35B 1.53(2) . ? C34B H34C 0.9700 . ? C34B H34D 0.9700 . ? C35B C36B 1.500(2) . ? C35B H35C 0.9700 . ? C35B H35D 0.9700 . ? C36B H36D 0.9600 . ? C36B H36E 0.9600 . ? C36B H36F 0.9600 . ? C37 O19 1.240(2) . ? C37 O20 1.270(2) . ? C37 C38A 1.490(3) . ? C38A C39A 1.519(6) . ? C38A H38A 0.9700 . ? C38A H38B 0.9700 . ? C39A C40A 1.332(9) . ? C39A H39A 0.9700 . ? C39A H39B 0.9700 . ? C40A H40A 0.9600 . ? C40A H40B 0.9600 . ? C40A H40C 0.9600 . ? C39B H39C 0.9700 . ? C39B H39D 0.9700 . ? O2 Mn3 2.2061(14) . ? O2 Mn2 2.2574(13) . ? O1W Mn2 2.2522(14) . ? O1W Mn3 2.3681(15) 43_556 ? O1W H1WB 0.82(3) . ? O1W H1WA 0.86(3) . ? O3 Mn2 2.0879(16) . ? O2W Mn5 2.2634(14) . ? O2W Mn1 2.3664(15) . ? O2W H2WA 0.78(3) . ? O2W H2WB 0.89(3) . ? O4 Mn4 2.1057(16) . ? O5 Mn4 2.1120(16) . ? O6 Mn5 2.0828(16) . ? O7 Mn1 2.0732(15) . ? O8 Mn5 2.2302(13) . ? O8 Mn4 2.2350(14) . ? O9 C17 1.234(2) 32_565 ? O9 Mn1 2.1111(15) . ? O10 Mn5 2.2238(13) . ? O10 Mn4 2.2293(14) . ? O11 Mn3 2.1083(16) . ? O12 Mn2 2.2183(14) . ? O12 Mn4 2.2274(13) . ? O13 Mn3 2.1716(13) . ? O13 Mn2 2.2182(14) . ? O14 Mn3 2.1245(14) 43_556 ? O15 Mn1 2.1978(13) . ? O15 Mn5 2.2040(13) 32_565 ? O16 C29 1.237(2) 35_665 ? O16 Mn1 2.1247(14) . ? O17 Mn1 2.1851(14) . ? O17 Mn5 2.2584(13) 32_565 ? O19 Mn3 2.0907(15) 43_556 ? O20 Mn2 2.2189(13) . ? O20 Mn4 2.2534(14) . ? Mn3 O19 2.0907(15) 46_465 ? Mn3 O14 2.1245(14) 46_465 ? Mn3 O1W 2.3681(15) 46_465 ? Mn5 O15 2.2040(13) 35_665 ? Mn5 O17 2.2584(13) 35_665 ? 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 C1 O2 122.73(19) . . ? O1 C1 C2 120.4(2) . . ? O2 C1 C2 116.8(2) . . ? C1 C2 C3 113.6(4) . . ? C1 C2 H2A 108.8 . . ? C3 C2 H2A 108.8 . . ? C1 C2 H2B 108.8 . . ? C3 C2 H2B 108.8 . . ? H2A C2 H2B 107.7 . . ? C4 C3 C2 113.7(7) . . ? C4 C3 H3A 108.8 . . ? C2 C3 H3A 108.8 . . ? C4 C3 H3B 108.8 . . ? C2 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O4 C5 O3 125.9(2) . . ? O4 C5 C6 116.7(2) . . ? O3 C5 C6 117.3(2) . . ? C7 C6 C5 117.4(3) . . ? C7 C6 H6A 107.9 . . ? C5 C6 H6A 107.9 . . ? C7 C6 H6B 107.9 . . ? C5 C6 H6B 107.9 . . ? H6A C6 H6B 107.2 . . ? C8 C7 C6 116.8(6) . . ? C8 C7 H7A 108.1 . . ? C6 C7 H7A 108.1 . . ? C8 C7 H7B 108.1 . . ? C6 C7 H7B 108.1 . . ? H7A C7 H7B 107.3 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O5 C9 O6 125.7(2) . . ? O5 C9 C10 117.9(2) . . ? O6 C9 C10 116.4(2) . . ? C11 C10 C9 118.6(3) . . ? C11 C10 H10A 107.7 . . ? C9 C10 H10A 107.7 . . ? C11 C10 H10B 107.7 . . ? C9 C10 H10B 107.7 . . ? H10A C10 H10B 107.1 . . ? C10 C11 C12 113.6(5) . . ? C10 C11 H11A 108.8 . . ? C12 C11 H11A 108.8 . . ? C10 C11 H11B 108.8 . . ? C12 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O7 C13 O8 123.37(17) . . ? O7 C13 C14 117.29(18) . . ? O8 C13 C14 119.32(17) . . ? C15 C14 C13 113.4(2) . . ? C15 C14 H14A 108.9 . . ? C13 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C16 C15 C14 112.7(3) . . ? C16 C15 H15A 109.0 . . ? C14 C15 H15A 109.0 . . ? C16 C15 H15B 109.0 . . ? C14 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O9 C17 O10 124.07(18) 35_665 . ? O9 C17 C18 119.24(19) 35_665 . ? O10 C17 C18 116.70(19) . . ? C19 C18 C17 118.9(3) . . ? C19 C18 H18A 107.6 . . ? C17 C18 H18A 107.6 . . ? C19 C18 H18B 107.6 . . ? C17 C18 H18B 107.6 . . ? H18A C18 H18B 107.0 . . ? C18 C19 C20 117.1(6) . . ? C18 C19 H19A 108.0 . . ? C20 C19 H19A 108.0 . . ? C18 C19 H19B 108.0 . . ? C20 C19 H19B 108.0 . . ? H19A C19 H19B 107.3 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O11 C21 O12 123.80(19) . . ? O11 C21 C22 118.0(2) . . ? O12 C21 C22 118.2(2) . . ? C23 C22 C21 119.5(3) . . ? C23 C22 H22A 107.4 . . ? C21 C22 H22A 107.4 . . ? C23 C22 H22B 107.4 . . ? C21 C22 H22B 107.4 . . ? H22A C22 H22B 107.0 . . ? C22 C23 C24 123.2(6) . . ? C22 C23 H23A 106.5 . . ? C24 C23 H23A 106.5 . . ? C22 C23 H23B 106.5 . . ? C24 C23 H23B 106.5 . . ? H23A C23 H23B 106.5 . . ? 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 . . ? O14 C25 O13 123.25(18) . . ? O14 C25 C26 119.07(19) . . ? O13 C25 C26 117.57(17) . . ? C25 C26 C27 114.9(2) . . ? C25 C26 H26A 108.5 . . ? C27 C26 H26A 108.5 . . ? C25 C26 H26B 108.5 . . ? C27 C26 H26B 108.5 . . ? H26A C26 H26B 107.5 . . ? C28 C27 C26 112.5(3) . . ? C28 C27 H27A 109.1 . . ? C26 C27 H27A 109.1 . . ? C28 C27 H27B 109.1 . . ? C26 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O16 C29 O15 123.29(18) 32_565 . ? O16 C29 C30 119.14(18) 32_565 . ? O15 C29 C30 117.57(17) . . ? C31 C30 C29 116.2(2) . . ? C31 C30 H30A 108.2 . . ? C29 C30 H30A 108.2 . . ? C31 C30 H30B 108.2 . . ? C29 C30 H30B 108.2 . . ? H30A C30 H30B 107.4 . . ? C30 C31 C32 113.5(3) . . ? C30 C31 H31A 108.9 . . ? C32 C31 H31A 108.9 . . ? C30 C31 H31B 108.9 . . ? C32 C31 H31B 108.9 . . ? H31A C31 H31B 107.7 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O18 C33 O17 123.3(2) . . ? O18 C33 C34B 120.3(6) . . ? O17 C33 C34B 115.5(6) . . ? O18 C33 C34A 118.1(5) . . ? O17 C33 C34A 117.9(5) . . ? C34B C33 C34A 18.8(9) . . ? C35A C34A C33 116.2(9) . . ? C35A C34A H34A 108.2 . . ? C33 C34A H34A 108.2 . . ? C35A C34A H34B 108.2 . . ? C33 C34A H34B 108.2 . . ? H34A C34A H34B 107.4 . . ? C34A C35A C36A 103.3(12) . . ? C34A C35A H35A 111.1 . . ? C36A C35A H35A 111.1 . . ? C34A C35A H35B 111.1 . . ? C36A C35A H35B 111.1 . . ? H35A C35A H35B 109.1 . . ? C35A C36A H36A 109.5 . . ? C35A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? C35A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C33 C34B C35B 107.4(11) . . ? C33 C34B H34C 110.2 . . ? C35B C34B H34C 110.2 . . ? C33 C34B H34D 110.2 . . ? C35B C34B H34D 110.2 . . ? H34C C34B H34D 108.5 . . ? C36B C35B C34B 115.7(16) . . ? C36B C35B H35C 108.4 . . ? C34B C35B H35C 108.4 . . ? C36B C35B H35D 108.4 . . ? C34B C35B H35D 108.4 . . ? H35C C35B H35D 107.4 . . ? C35B C36B H36D 109.5 . . ? C35B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C35B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? O19 C37 O20 123.21(18) . . ? O19 C37 C38A 118.6(2) . . ? O20 C37 C38A 118.14(18) . . ? C37 C38A C39A 114.3(3) . . ? C37 C38A H38A 108.7 . . ? C39A C38A H38A 108.7 . . ? C37 C38A H38B 108.7 . . ? C39A C38A H38B 108.7 . . ? H38A C38A H38B 107.6 . . ? C40A C39A C38A 122.0(6) . . ? C40A C39A H39A 106.8 . . ? C38A C39A H39A 106.8 . . ? C40A C39A H39B 106.8 . . ? C38A C39A H39B 106.8 . . ? H39A C39A H39B 106.7 . . ? C39A C40A H40A 109.5 . . ? C39A C40A H40B 109.5 . . ? H40A C40A H40B 109.5 . . ? C39A C40A H40C 109.5 . . ? H40A C40A H40C 109.5 . . ? H40B C40A H40C 109.5 . . ? H39C C39B H39D 106.2 . . ? C1 O2 Mn3 122.60(12) . . ? C1 O2 Mn2 139.65(13) . . ? Mn3 O2 Mn2 96.22(5) . . ? Mn2 O1W Mn3 105.69(6) . 43_556 ? Mn2 O1W H1WB 131(2) . . ? Mn3 O1W H1WB 108(2) 43_556 . ? Mn2 O1W H1WA 115(2) . . ? Mn3 O1W H1WA 90(2) 43_556 . ? H1WB O1W H1WA 99(3) . . ? C5 O3 Mn2 127.12(14) . . ? Mn5 O2W Mn1 104.50(5) . . ? Mn5 O2W H2WA 125(2) . . ? Mn1 O2W H2WA 113(2) . . ? Mn5 O2W H2WB 115.7(18) . . ? Mn1 O2W H2WB 86.4(18) . . ? H2WA O2W H2WB 106(3) . . ? C5 O4 Mn4 138.21(15) . . ? C9 O5 Mn4 137.33(15) . . ? C9 O6 Mn5 128.33(14) . . ? C13 O7 Mn1 137.81(14) . . ? C13 O8 Mn5 124.64(11) . . ? C13 O8 Mn4 132.07(12) . . ? Mn5 O8 Mn4 98.09(5) . . ? C17 O9 Mn1 137.04(13) 32_565 . ? C17 O10 Mn5 127.68(12) . . ? C17 O10 Mn4 132.07(12) . . ? Mn5 O10 Mn4 98.45(5) . . ? C21 O11 Mn3 136.62(14) . . ? C21 O12 Mn2 125.97(12) . . ? C21 O12 Mn4 135.31(12) . . ? Mn2 O12 Mn4 98.47(5) . . ? C25 O13 Mn3 133.65(12) . . ? C25 O13 Mn2 125.66(12) . . ? Mn3 O13 Mn2 98.39(5) . . ? C25 O14 Mn3 144.42(13) . 43_556 ? C29 O15 Mn1 134.26(12) . . ? C29 O15 Mn5 126.65(11) . 32_565 ? Mn1 O15 Mn5 97.28(5) . 32_565 ? C29 O16 Mn1 142.74(13) 35_665 . ? C33 O17 Mn1 122.58(13) . . ? C33 O17 Mn5 139.42(13) . 32_565 ? Mn1 O17 Mn5 96.05(5) . 32_565 ? C37 O19 Mn3 132.71(14) . 43_556 ? C37 O20 Mn2 123.80(12) . . ? C37 O20 Mn4 134.78(12) . . ? Mn2 O20 Mn4 97.68(5) . . ? O7 Mn1 O9 94.90(7) . . ? O7 Mn1 O16 89.47(6) . . ? O9 Mn1 O16 91.66(6) . . ? O7 Mn1 O17 175.55(6) . . ? O9 Mn1 O17 88.74(6) . . ? O16 Mn1 O17 92.98(6) . . ? O7 Mn1 O15 99.09(5) . . ? O9 Mn1 O15 93.82(5) . . ? O16 Mn1 O15 169.39(6) . . ? O17 Mn1 O15 78.07(5) . . ? O7 Mn1 O2W 93.22(6) . . ? O9 Mn1 O2W 171.20(6) . . ? O16 Mn1 O2W 85.04(5) . . ? O17 Mn1 O2W 83.31(5) . . ? O15 Mn1 O2W 88.22(5) . . ? O3 Mn2 O12 94.51(6) . . ? O3 Mn2 O13 171.37(6) . . ? O12 Mn2 O13 92.10(5) . . ? O3 Mn2 O20 94.81(6) . . ? O12 Mn2 O20 75.45(5) . . ? O13 Mn2 O20 92.21(5) . . ? O3 Mn2 O1W 87.82(6) . . ? O12 Mn2 O1W 175.31(5) . . ? O13 Mn2 O1W 85.19(5) . . ? O20 Mn2 O1W 108.45(5) . . ? O3 Mn2 O2 98.23(6) . . ? O12 Mn2 O2 90.52(5) . . ? O13 Mn2 O2 76.15(5) . . ? O20 Mn2 O2 161.56(5) . . ? O1W Mn2 O2 85.11(5) . . ? O19 Mn3 O11 99.89(7) 46_465 . ? O19 Mn3 O14 87.99(6) 46_465 46_465 ? O11 Mn3 O14 89.13(6) . 46_465 ? O19 Mn3 O13 99.56(5) 46_465 . ? O11 Mn3 O13 94.85(6) . . ? O14 Mn3 O13 170.71(6) 46_465 . ? O19 Mn3 O2 174.29(6) 46_465 . ? O11 Mn3 O2 85.57(6) . . ? O14 Mn3 O2 93.80(6) 46_465 . ? O13 Mn3 O2 78.17(5) . . ? O19 Mn3 O1W 92.01(6) 46_465 46_465 ? O11 Mn3 O1W 166.16(6) . 46_465 ? O14 Mn3 O1W 84.22(5) 46_465 46_465 ? O13 Mn3 O1W 90.07(5) . 46_465 ? O2 Mn3 O1W 82.79(5) . 46_465 ? O4 Mn4 O5 91.27(7) . . ? O4 Mn4 O12 86.15(6) . . ? O5 Mn4 O12 99.95(6) . . ? O4 Mn4 O10 167.17(6) . . ? O5 Mn4 O10 86.52(6) . . ? O12 Mn4 O10 106.68(5) . . ? O4 Mn4 O8 92.59(6) . . ? O5 Mn4 O8 90.66(6) . . ? O12 Mn4 O8 169.34(5) . . ? O10 Mn4 O8 74.81(5) . . ? O4 Mn4 O20 90.69(6) . . ? O5 Mn4 O20 174.05(6) . . ? O12 Mn4 O20 74.59(5) . . ? O10 Mn4 O20 92.78(5) . . ? O8 Mn4 O20 94.86(5) . . ? O6 Mn5 O15 170.02(6) . 35_665 ? O6 Mn5 O10 94.96(6) . . ? O15 Mn5 O10 93.59(5) 35_665 . ? O6 Mn5 O8 92.95(6) . . ? O15 Mn5 O8 94.22(5) 35_665 . ? O10 Mn5 O8 75.02(5) . . ? O6 Mn5 O17 98.28(6) . 35_665 ? O15 Mn5 O17 76.42(5) 35_665 35_665 ? O10 Mn5 O17 91.03(5) . 35_665 ? O8 Mn5 O17 162.83(5) . 35_665 ? O6 Mn5 O2W 86.53(6) . . ? O15 Mn5 O2W 84.59(5) 35_665 . ? O10 Mn5 O2W 175.81(5) . . ? O8 Mn5 O2W 108.85(5) . . ? O17 Mn5 O2W 84.88(5) 35_665 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.803 _refine_diff_density_min -0.502 _refine_diff_density_rms 0.071