data_shs15 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H12 Mn2 O6' _chemical_formula_weight 434.16 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' .3368 .7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.412(3) _cell_length_b 8.070(3) _cell_length_c 17.780(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.15(2) _cell_angle_gamma 90.00 _cell_volume 1741.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 45 _cell_measurement_theta_min 8.771 _cell_measurement_theta_max 25.049 _exptl_crystal_description 'Clear plate' _exptl_crystal_colour Orange-red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.62 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.656 _exptl_crystal_density_method ? _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 1.482 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 6.41 _diffrn_reflns_number 4048 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.0703 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 24.98 _reflns_number_total 3059 _reflns_number_observed 2103 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens XSCANS' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3058 _refine_ls_number_parameters 237 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0888 _refine_ls_R_factor_obs 0.0534 _refine_ls_wR_factor_all 0.1398 _refine_ls_wR_factor_obs 0.1204 _refine_ls_goodness_of_fit_all 1.053 _refine_ls_goodness_of_fit_obs 1.120 _refine_ls_restrained_S_all 1.062 _refine_ls_restrained_S_obs 1.120 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mn1 Mn 0.26626(6) 0.01376(9) 0.36712(4) 0.0376(2) Uani 1 d . . Mn2 Mn 0.21935(6) 0.07663(11) 0.12152(4) 0.0455(3) Uani 1 d . . C1 C 0.0948(4) 0.0127(7) 0.1847(3) 0.0453(12) Uani 1 d . . H1A H 0.0345(4) 0.0881(7) 0.1827(3) 0.054 Uiso 1 d R . C2 C 0.0946(5) -0.0929(8) 0.1187(3) 0.063(2) Uani 1 d . . H2A H 0.0327(5) -0.0997(8) 0.0761(3) 0.075 Uiso 1 d R . C3 C 0.1920(6) -0.1767(8) 0.1200(3) 0.063(2) Uani 1 d . . H3A H 0.2027(6) -0.2450(8) 0.0780(3) 0.076 Uiso 1 d R . C4 C 0.2793(4) -0.1444(7) 0.1860(3) 0.0496(13) Uani 1 d . . H4A H 0.3524(4) -0.1820(7) 0.1852(3) 0.060 Uiso 1 d R . C5 C 0.2965(4) -0.2382(6) 0.3261(3) 0.0464(13) Uani 1 d . . C6 C 0.2424(5) -0.2452(7) 0.3888(3) 0.0506(14) Uani 1 d . . H6A H 0.2814(5) -0.2918(7) 0.4365(3) 0.061 Uiso 1 d R . C7 C 0.1442(4) -0.1608(7) 0.3876(3) 0.0456(13) Uani 1 d . . H7A H 0.1178(4) -0.1515(7) 0.4344(3) 0.055 Uiso 1 d R . C8 C 0.0924(4) -0.0678(6) 0.3238(3) 0.0414(12) Uani 1 d . . C9 C 0.1428(4) -0.0633(6) 0.2581(2) 0.0402(12) Uani 1 d . . C10 C 0.2423(4) -0.1509(6) 0.2589(2) 0.0391(12) Uani 1 d . . C11 C 0.4036(5) -0.3257(8) 0.3300(3) 0.066(2) Uani 1 d . . H11A H 0.3919(7) -0.4217(25) 0.2975(16) 0.079 Uiso 1 calc R . H11B H 0.4331(15) -0.3591(39) 0.3821(5) 0.079 Uiso 1 calc R . H11C H 0.4546(11) -0.2524(16) 0.3130(19) 0.079 Uiso 1 calc R . C12 C -0.0145(4) 0.0197(7) 0.3233(3) 0.0557(15) Uani 1 d . . H12A H -0.0743(5) -0.0435(21) 0.2939(16) 0.067 Uiso 1 calc R . H12B H -0.0130(11) 0.1275(17) 0.3007(17) 0.067 Uiso 1 calc R . H12C H -0.0246(13) 0.0312(36) 0.3752(3) 0.067 Uiso 1 calc R . C13 C 0.3949(4) 0.0808(7) 0.3461(3) 0.0510(14) Uani 1 d . . O1 O 0.4786(3) 0.1184(7) 0.3340(3) 0.0866(15) Uani 1 d . . C14 C 0.2149(4) 0.2250(8) 0.3612(3) 0.0500(14) Uani 1 d . . O2 O 0.1810(3) 0.3556(6) 0.3565(2) 0.0726(12) Uani 1 d . . C15 C 0.3234(5) 0.0358(7) 0.4686(3) 0.0546(14) Uani 1 d . . O3 O 0.3592(4) 0.0431(6) 0.5326(2) 0.090(2) Uani 1 d . . C16 C 0.2876(4) 0.2404(8) 0.1812(3) 0.0531(14) Uani 1 d . . O4 O 0.3285(4) 0.3488(6) 0.2178(2) 0.0870(15) Uani 1 d . . C17 C 0.1386(4) 0.2188(8) 0.0570(3) 0.0542(15) Uani 1 d . . O5 O 0.0882(3) 0.3150(6) 0.0152(2) 0.0762(13) Uani 1 d . . C18 C 0.3145(5) 0.0646(8) 0.0590(3) 0.0566(15) Uani 1 d . . O6 O 0.3749(4) 0.0545(6) 0.0181(2) 0.0843(14) Uani 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 0.0437(4) 0.0419(5) 0.0271(4) -0.0008(3) 0.0071(3) 0.0014(4) Mn2 0.0518(5) 0.0580(6) 0.0278(4) -0.0052(3) 0.0109(3) -0.0107(4) C1 0.042(3) 0.060(4) 0.033(2) 0.001(2) 0.006(2) -0.002(3) C2 0.079(4) 0.069(4) 0.034(3) -0.005(3) 0.000(3) -0.033(4) C3 0.091(4) 0.058(4) 0.046(3) -0.020(3) 0.027(3) -0.020(4) C4 0.057(3) 0.049(3) 0.047(3) -0.011(3) 0.023(3) 0.001(3) C5 0.053(3) 0.040(3) 0.047(3) -0.002(2) 0.012(2) 0.001(3) C6 0.071(4) 0.046(3) 0.034(3) 0.007(2) 0.010(2) 0.001(3) C7 0.049(3) 0.052(3) 0.039(3) 0.005(2) 0.016(2) -0.008(3) C8 0.042(3) 0.046(3) 0.037(2) 0.000(2) 0.012(2) -0.007(2) C9 0.044(3) 0.042(3) 0.034(2) -0.004(2) 0.007(2) -0.009(2) C10 0.055(3) 0.028(3) 0.037(2) -0.006(2) 0.015(2) -0.004(2) C11 0.078(4) 0.057(4) 0.064(4) -0.004(3) 0.016(3) 0.014(3) C12 0.052(3) 0.071(4) 0.047(3) -0.001(3) 0.018(2) -0.004(3) C13 0.049(3) 0.064(4) 0.040(3) 0.000(3) 0.008(2) 0.005(3) O1 0.056(3) 0.115(4) 0.089(3) 0.014(3) 0.018(2) -0.016(3) C14 0.045(3) 0.053(4) 0.046(3) 0.001(3) -0.004(2) 0.006(3) O2 0.082(3) 0.053(3) 0.082(3) 0.004(2) 0.014(2) 0.015(2) C15 0.067(3) 0.053(4) 0.039(3) 0.000(3) 0.002(3) 0.002(3) O3 0.130(4) 0.090(3) 0.038(2) -0.003(2) -0.013(3) 0.019(3) C16 0.053(3) 0.064(4) 0.044(3) 0.010(3) 0.015(3) -0.004(3) O4 0.125(4) 0.068(3) 0.062(3) -0.015(2) 0.008(3) -0.039(3) C17 0.053(3) 0.079(4) 0.034(3) -0.003(3) 0.017(3) -0.009(3) O5 0.080(3) 0.097(4) 0.050(2) 0.013(2) 0.009(2) 0.012(3) C18 0.059(3) 0.067(4) 0.043(3) -0.011(3) 0.010(3) -0.009(3) O6 0.086(3) 0.120(4) 0.059(3) -0.025(3) 0.042(3) -0.013(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 C13 1.798(6) . ? Mn1 C15 1.804(5) . ? Mn1 C14 1.815(6) . ? Mn1 C7 2.155(5) . ? Mn1 C6 2.157(5) . ? Mn1 C5 2.219(5) . ? Mn1 C8 2.232(5) . ? Mn1 C9 2.289(4) . ? Mn1 C10 2.305(4) . ? Mn2 C17 1.776(6) . ? Mn2 C18 1.786(6) . ? Mn2 C16 1.792(6) . ? Mn2 C2 2.059(6) . ? Mn2 C3 2.071(6) . ? Mn2 C1 2.155(5) . ? Mn2 C4 2.165(6) . ? C1 C2 1.449(7) . ? C1 C9 1.452(7) . ? C2 C3 1.381(8) . ? C3 C4 1.443(7) . ? C4 C10 1.465(6) . ? C5 C6 1.418(7) . ? C5 C10 1.427(7) . ? C5 C11 1.494(7) . ? C6 C7 1.393(7) . ? C7 C8 1.398(7) . ? C8 C9 1.437(6) . ? C8 C12 1.502(7) . ? C9 C10 1.420(6) . ? C13 O1 1.146(6) . ? C14 O2 1.132(6) . ? C15 O3 1.132(6) . ? C16 O4 1.144(6) . ? C17 O5 1.162(6) . ? C18 O6 1.153(6) . ? 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 C13 Mn1 C15 90.0(2) . . ? C13 Mn1 C14 91.2(3) . . ? C15 Mn1 C14 91.4(2) . . ? C13 Mn1 C7 156.7(2) . . ? C15 Mn1 C7 92.2(2) . . ? C14 Mn1 C7 111.9(2) . . ? C13 Mn1 C6 119.3(2) . . ? C15 Mn1 C6 87.5(2) . . ? C14 Mn1 C6 149.4(2) . . ? C7 Mn1 C6 37.7(2) . . ? C13 Mn1 C5 89.3(2) . . ? C15 Mn1 C5 111.2(2) . . ? C14 Mn1 C5 157.4(2) . . ? C7 Mn1 C5 68.3(2) . . ? C6 Mn1 C5 37.8(2) . . ? C13 Mn1 C8 148.6(2) . . ? C15 Mn1 C8 121.5(2) . . ? C14 Mn1 C8 87.4(2) . . ? C7 Mn1 C8 37.1(2) . . ? C6 Mn1 C8 67.5(2) . . ? C5 Mn1 C8 80.5(2) . . ? C13 Mn1 C9 111.8(2) . . ? C15 Mn1 C9 157.8(2) . . ? C14 Mn1 C9 92.4(2) . . ? C7 Mn1 C9 66.2(2) . . ? C6 Mn1 C9 78.2(2) . . ? C5 Mn1 C9 66.5(2) . . ? C8 Mn1 C9 37.0(2) . . ? C13 Mn1 C10 88.0(2) . . ? C15 Mn1 C10 147.8(2) . . ? C14 Mn1 C10 120.7(2) . . ? C7 Mn1 C10 78.0(2) . . ? C6 Mn1 C10 65.9(2) . . ? C5 Mn1 C10 36.7(2) . . ? C8 Mn1 C10 66.2(2) . . ? C9 Mn1 C10 36.0(2) . . ? C17 Mn2 C18 89.4(2) . . ? C17 Mn2 C16 92.2(3) . . ? C18 Mn2 C16 96.7(2) . . ? C17 Mn2 C2 95.4(2) . . ? C18 Mn2 C2 122.8(3) . . ? C16 Mn2 C2 139.8(2) . . ? C17 Mn2 C3 124.1(2) . . ? C18 Mn2 C3 93.8(3) . . ? C16 Mn2 C3 142.3(2) . . ? C2 Mn2 C3 39.1(2) . . ? C17 Mn2 C1 97.0(2) . . ? C18 Mn2 C1 162.1(2) . . ? C16 Mn2 C1 99.8(2) . . ? C2 Mn2 C1 40.1(2) . . ? C3 Mn2 C1 68.7(2) . . ? C17 Mn2 C4 163.4(2) . . ? C18 Mn2 C4 95.0(2) . . ? C16 Mn2 C4 103.1(2) . . ? C2 Mn2 C4 68.8(2) . . ? C3 Mn2 C4 39.7(2) . . ? C1 Mn2 C4 74.4(2) . . ? C2 C1 C9 114.2(5) . . ? C2 C1 Mn2 66.4(3) . . ? C9 C1 Mn2 111.5(3) . . ? C3 C2 C1 114.9(5) . . ? C3 C2 Mn2 70.9(3) . . ? C1 C2 Mn2 73.5(3) . . ? C2 C3 C4 115.5(5) . . ? C2 C3 Mn2 70.0(4) . . ? C4 C3 Mn2 73.6(3) . . ? C3 C4 C10 113.0(5) . . ? C3 C4 Mn2 66.6(3) . . ? C10 C4 Mn2 111.2(3) . . ? C6 C5 C10 117.3(5) . . ? C6 C5 C11 120.5(5) . . ? C10 C5 C11 122.1(5) . . ? C6 C5 Mn1 68.7(3) . . ? C10 C5 Mn1 74.9(3) . . ? C11 C5 Mn1 128.9(4) . . ? C7 C6 C5 121.7(5) . . ? C7 C6 Mn1 71.1(3) . . ? C5 C6 Mn1 73.5(3) . . ? C6 C7 C8 121.8(4) . . ? C6 C7 Mn1 71.2(3) . . ? C8 C7 Mn1 74.5(3) . . ? C7 C8 C9 117.9(4) . . ? C7 C8 C12 120.8(4) . . ? C9 C8 C12 121.2(4) . . ? C7 C8 Mn1 68.4(3) . . ? C9 C8 Mn1 73.6(3) . . ? C12 C8 Mn1 130.7(4) . . ? C10 C9 C8 120.3(4) . . ? C10 C9 C1 114.2(4) . . ? C8 C9 C1 125.2(4) . . ? C10 C9 Mn1 72.6(3) . . ? C8 C9 Mn1 69.3(2) . . ? C1 C9 Mn1 136.2(4) . . ? C9 C10 C5 120.7(4) . . ? C9 C10 C4 114.0(4) . . ? C5 C10 C4 125.3(5) . . ? C9 C10 Mn1 71.4(3) . . ? C5 C10 Mn1 68.4(3) . . ? C4 C10 Mn1 135.1(3) . . ? O1 C13 Mn1 177.5(5) . . ? O2 C14 Mn1 178.6(5) . . ? O3 C15 Mn1 177.3(5) . . ? O4 C16 Mn2 177.6(5) . . ? O5 C17 Mn2 178.1(5) . . ? O6 C18 Mn2 178.8(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C17 Mn2 C1 C2 90.1(4) . . . . ? C18 Mn2 C1 C2 -20.3(9) . . . . ? C16 Mn2 C1 C2 -176.5(4) . . . . ? C2 Mn2 C1 C2 0.0 . . . . ? C3 Mn2 C1 C2 -33.9(3) . . . . ? C4 Mn2 C1 C2 -75.4(4) . . . . ? C17 Mn2 C1 C9 -161.9(4) . . . . ? C18 Mn2 C1 C9 87.7(8) . . . . ? C16 Mn2 C1 C9 -68.5(4) . . . . ? C2 Mn2 C1 C9 108.0(5) . . . . ? C3 Mn2 C1 C9 74.1(4) . . . . ? C4 Mn2 C1 C9 32.6(3) . . . . ? C9 C1 C2 C3 -44.8(7) . . . . ? Mn2 C1 C2 C3 59.1(4) . . . . ? C9 C1 C2 Mn2 -104.0(4) . . . . ? Mn2 C1 C2 Mn2 0.0 . . . . ? C17 Mn2 C2 C3 141.0(3) . . . . ? C18 Mn2 C2 C3 48.2(4) . . . . ? C16 Mn2 C2 C3 -119.1(4) . . . . ? C3 Mn2 C2 C3 0.0 . . . . ? C1 Mn2 C2 C3 -124.5(5) . . . . ? C4 Mn2 C2 C3 -33.8(3) . . . . ? C17 Mn2 C2 C1 -94.5(3) . . . . ? C18 Mn2 C2 C1 172.7(3) . . . . ? C16 Mn2 C2 C1 5.4(6) . . . . ? C3 Mn2 C2 C1 124.5(5) . . . . ? C1 Mn2 C2 C1 0.0 . . . . ? C4 Mn2 C2 C1 90.7(3) . . . . ? C1 C2 C3 C4 -0.9(8) . . . . ? Mn2 C2 C3 C4 59.6(5) . . . . ? C1 C2 C3 Mn2 -60.6(4) . . . . ? Mn2 C2 C3 Mn2 0.0 . . . . ? C17 Mn2 C3 C2 -49.2(4) . . . . ? C18 Mn2 C3 C2 -141.1(3) . . . . ? C16 Mn2 C3 C2 112.8(5) . . . . ? C2 Mn2 C3 C2 0.0 . . . . ? C1 Mn2 C3 C2 34.7(3) . . . . ? C4 Mn2 C3 C2 125.7(4) . . . . ? C17 Mn2 C3 C4 -175.0(3) . . . . ? C18 Mn2 C3 C4 93.2(3) . . . . ? C16 Mn2 C3 C4 -12.9(5) . . . . ? C2 Mn2 C3 C4 -125.7(4) . . . . ? C1 Mn2 C3 C4 -91.0(3) . . . . ? C4 Mn2 C3 C4 0.0 . . . . ? C2 C3 C4 C10 46.5(7) . . . . ? Mn2 C3 C4 C10 104.1(4) . . . . ? C2 C3 C4 Mn2 -57.7(5) . . . . ? Mn2 C3 C4 Mn2 0.0 . . . . ? C17 Mn2 C4 C3 14.8(8) . . . . ? C18 Mn2 C4 C3 -90.0(3) . . . . ? C16 Mn2 C4 C3 171.9(3) . . . . ? C2 Mn2 C4 C3 33.3(3) . . . . ? C3 Mn2 C4 C3 0.0 . . . . ? C1 Mn2 C4 C3 75.3(3) . . . . ? C17 Mn2 C4 C10 -92.1(8) . . . . ? C18 Mn2 C4 C10 163.1(4) . . . . ? C16 Mn2 C4 C10 65.1(4) . . . . ? C2 Mn2 C4 C10 -73.6(4) . . . . ? C3 Mn2 C4 C10 -106.8(5) . . . . ? C1 Mn2 C4 C10 -31.6(3) . . . . ? C13 Mn1 C5 C6 144.5(3) . . . . ? C15 Mn1 C5 C6 54.8(4) . . . . ? C14 Mn1 C5 C6 -123.8(6) . . . . ? C7 Mn1 C5 C6 -28.8(3) . . . . ? C6 Mn1 C5 C6 0.0 . . . . ? C8 Mn1 C5 C6 -65.3(3) . . . . ? C9 Mn1 C5 C6 -101.3(3) . . . . ? C10 Mn1 C5 C6 -128.0(4) . . . . ? C13 Mn1 C5 C10 -87.5(3) . . . . ? C15 Mn1 C5 C10 -177.2(3) . . . . ? C14 Mn1 C5 C10 4.1(7) . . . . ? C7 Mn1 C5 C10 99.2(3) . . . . ? C6 Mn1 C5 C10 128.0(4) . . . . ? C8 Mn1 C5 C10 62.7(3) . . . . ? C9 Mn1 C5 C10 26.7(3) . . . . ? C10 Mn1 C5 C10 0.0 . . . . ? C13 Mn1 C5 C11 31.8(5) . . . . ? C15 Mn1 C5 C11 -57.9(5) . . . . ? C14 Mn1 C5 C11 123.5(6) . . . . ? C7 Mn1 C5 C11 -141.5(5) . . . . ? C6 Mn1 C5 C11 -112.7(6) . . . . ? C8 Mn1 C5 C11 -178.0(5) . . . . ? C9 Mn1 C5 C11 146.0(5) . . . . ? C10 Mn1 C5 C11 119.3(6) . . . . ? C10 C5 C6 C7 -4.5(7) . . . . ? C11 C5 C6 C7 178.0(5) . . . . ? Mn1 C5 C6 C7 54.5(5) . . . . ? C10 C5 C6 Mn1 -59.0(4) . . . . ? C11 C5 C6 Mn1 123.6(5) . . . . ? Mn1 C5 C6 Mn1 0.0 . . . . ? C13 Mn1 C6 C7 -174.7(3) . . . . ? C15 Mn1 C6 C7 96.8(3) . . . . ? C14 Mn1 C6 C7 8.2(5) . . . . ? C7 Mn1 C6 C7 0.0 . . . . ? C5 Mn1 C6 C7 -133.0(4) . . . . ? C8 Mn1 C6 C7 -28.9(3) . . . . ? C9 Mn1 C6 C7 -66.2(3) . . . . ? C10 Mn1 C6 C7 -101.9(3) . . . . ? C13 Mn1 C6 C5 -41.7(4) . . . . ? C15 Mn1 C6 C5 -130.3(3) . . . . ? C14 Mn1 C6 C5 141.2(4) . . . . ? C7 Mn1 C6 C5 133.0(4) . . . . ? C5 Mn1 C6 C5 0.0 . . . . ? C8 Mn1 C6 C5 104.0(3) . . . . ? C9 Mn1 C6 C5 66.8(3) . . . . ? C10 Mn1 C6 C5 31.1(3) . . . . ? C5 C6 C7 C8 1.5(8) . . . . ? Mn1 C6 C7 C8 57.1(4) . . . . ? C5 C6 C7 Mn1 -55.6(5) . . . . ? Mn1 C6 C7 Mn1 0.0 . . . . ? C13 Mn1 C7 C6 11.8(7) . . . . ? C15 Mn1 C7 C6 -83.1(3) . . . . ? C14 Mn1 C7 C6 -175.5(3) . . . . ? C6 Mn1 C7 C6 0.0 . . . . ? C5 Mn1 C7 C6 28.9(3) . . . . ? C8 Mn1 C7 C6 132.2(4) . . . . ? C9 Mn1 C7 C6 101.9(3) . . . . ? C10 Mn1 C7 C6 66.0(3) . . . . ? C13 Mn1 C7 C8 -120.4(5) . . . . ? C15 Mn1 C7 C8 144.7(3) . . . . ? C14 Mn1 C7 C8 52.3(3) . . . . ? C6 Mn1 C7 C8 -132.2(4) . . . . ? C5 Mn1 C7 C8 -103.3(3) . . . . ? C8 Mn1 C7 C8 0.0 . . . . ? C9 Mn1 C7 C8 -30.3(3) . . . . ? C10 Mn1 C7 C8 -66.2(3) . . . . ? C6 C7 C8 C9 0.9(7) . . . . ? Mn1 C7 C8 C9 56.5(4) . . . . ? C6 C7 C8 C12 178.9(5) . . . . ? Mn1 C7 C8 C12 -125.5(5) . . . . ? C6 C7 C8 Mn1 -55.6(4) . . . . ? Mn1 C7 C8 Mn1 0.0 . . . . ? C13 Mn1 C8 C7 139.1(4) . . . . ? C15 Mn1 C8 C7 -42.6(4) . . . . ? C14 Mn1 C8 C7 -132.7(3) . . . . ? C7 Mn1 C8 C7 0.0 . . . . ? C6 Mn1 C8 C7 29.4(3) . . . . ? C5 Mn1 C8 C7 66.4(3) . . . . ? C9 Mn1 C8 C7 129.9(4) . . . . ? C10 Mn1 C8 C7 101.9(3) . . . . ? C13 Mn1 C8 C9 9.3(6) . . . . ? C15 Mn1 C8 C9 -172.5(3) . . . . ? C14 Mn1 C8 C9 97.4(3) . . . . ? C7 Mn1 C8 C9 -129.9(4) . . . . ? C6 Mn1 C8 C9 -100.5(3) . . . . ? C5 Mn1 C8 C9 -63.4(3) . . . . ? C9 Mn1 C8 C9 0.0 . . . . ? C10 Mn1 C8 C9 -28.0(3) . . . . ? C13 Mn1 C8 C12 -108.1(6) . . . . ? C15 Mn1 C8 C12 70.1(5) . . . . ? C14 Mn1 C8 C12 -20.0(5) . . . . ? C7 Mn1 C8 C12 112.7(6) . . . . ? C6 Mn1 C8 C12 142.1(5) . . . . ? C5 Mn1 C8 C12 179.2(5) . . . . ? C9 Mn1 C8 C12 -117.4(6) . . . . ? C10 Mn1 C8 C12 -145.4(5) . . . . ? C7 C8 C9 C10 -0.1(7) . . . . ? C12 C8 C9 C10 -178.2(4) . . . . ? Mn1 C8 C9 C10 53.8(4) . . . . ? C7 C8 C9 C1 173.5(5) . . . . ? C12 C8 C9 C1 -4.6(8) . . . . ? Mn1 C8 C9 C1 -132.7(5) . . . . ? C7 C8 C9 Mn1 -53.9(4) . . . . ? C12 C8 C9 Mn1 128.1(5) . . . . ? Mn1 C8 C9 Mn1 0.0 . . . . ? C2 C1 C9 C10 43.9(6) . . . . ? Mn2 C1 C9 C10 -28.9(5) . . . . ? C2 C1 C9 C8 -130.0(5) . . . . ? Mn2 C1 C9 C8 157.2(4) . . . . ? C2 C1 C9 Mn1 133.6(5) . . . . ? Mn2 C1 C9 Mn1 60.8(6) . . . . ? C13 Mn1 C9 C10 52.0(3) . . . . ? C15 Mn1 C9 C10 -116.0(6) . . . . ? C14 Mn1 C9 C10 144.3(3) . . . . ? C7 Mn1 C9 C10 -102.7(3) . . . . ? C6 Mn1 C9 C10 -65.1(3) . . . . ? C5 Mn1 C9 C10 -27.2(3) . . . . ? C8 Mn1 C9 C10 -133.2(4) . . . . ? C10 Mn1 C9 C10 0.0 . . . . ? C13 Mn1 C9 C8 -174.8(3) . . . . ? C15 Mn1 C9 C8 17.1(7) . . . . ? C14 Mn1 C9 C8 -82.5(3) . . . . ? C7 Mn1 C9 C8 30.4(3) . . . . ? C6 Mn1 C9 C8 68.1(3) . . . . ? C5 Mn1 C9 C8 106.0(3) . . . . ? C8 Mn1 C9 C8 0.0 . . . . ? C10 Mn1 C9 C8 133.2(4) . . . . ? C13 Mn1 C9 C1 -55.1(6) . . . . ? C15 Mn1 C9 C1 136.9(6) . . . . ? C14 Mn1 C9 C1 37.2(5) . . . . ? C7 Mn1 C9 C1 150.1(6) . . . . ? C6 Mn1 C9 C1 -172.2(5) . . . . ? C5 Mn1 C9 C1 -134.3(5) . . . . ? C8 Mn1 C9 C1 119.7(6) . . . . ? C10 Mn1 C9 C1 -107.1(6) . . . . ? C8 C9 C10 C5 -3.0(7) . . . . ? C1 C9 C10 C5 -177.2(4) . . . . ? Mn1 C9 C10 C5 49.3(4) . . . . ? C8 C9 C10 C4 175.8(4) . . . . ? C1 C9 C10 C4 1.5(6) . . . . ? Mn1 C9 C10 C4 -131.9(4) . . . . ? C8 C9 C10 Mn1 -52.3(4) . . . . ? C1 C9 C10 Mn1 133.5(4) . . . . ? Mn1 C9 C10 Mn1 0.0 . . . . ? C6 C5 C10 C9 5.2(7) . . . . ? C11 C5 C10 C9 -177.4(5) . . . . ? Mn1 C5 C10 C9 -50.6(4) . . . . ? C6 C5 C10 C4 -173.4(5) . . . . ? C11 C5 C10 C4 4.0(8) . . . . ? Mn1 C5 C10 C4 130.8(5) . . . . ? C6 C5 C10 Mn1 55.8(4) . . . . ? C11 C5 C10 Mn1 -126.8(5) . . . . ? Mn1 C5 C10 Mn1 0.0 . . . . ? C3 C4 C10 C9 -46.4(6) . . . . ? Mn2 C4 C10 C9 26.3(5) . . . . ? C3 C4 C10 C5 132.3(6) . . . . ? Mn2 C4 C10 C5 -155.0(4) . . . . ? C3 C4 C10 Mn1 -133.6(5) . . . . ? Mn2 C4 C10 Mn1 -61.0(6) . . . . ? C13 Mn1 C10 C9 -132.9(3) . . . . ? C15 Mn1 C10 C9 140.4(4) . . . . ? C14 Mn1 C10 C9 -42.7(4) . . . . ? C7 Mn1 C10 C9 65.8(3) . . . . ? C6 Mn1 C10 C9 103.5(3) . . . . ? C5 Mn1 C10 C9 135.5(4) . . . . ? C8 Mn1 C10 C9 28.7(3) . . . . ? C9 Mn1 C10 C9 0.0 . . . . ? C13 Mn1 C10 C5 91.6(3) . . . . ? C15 Mn1 C10 C5 5.0(5) . . . . ? C14 Mn1 C10 C5 -178.1(3) . . . . ? C7 Mn1 C10 C5 -69.7(3) . . . . ? C6 Mn1 C10 C5 -31.9(3) . . . . ? C5 Mn1 C10 C5 0.000(1) . . . . ? C8 Mn1 C10 C5 -106.8(3) . . . . ? C9 Mn1 C10 C5 -135.5(4) . . . . ? C13 Mn1 C10 C4 -27.2(5) . . . . ? C15 Mn1 C10 C4 -113.9(6) . . . . ? C14 Mn1 C10 C4 63.0(6) . . . . ? C7 Mn1 C10 C4 171.5(5) . . . . ? C6 Mn1 C10 C4 -150.8(6) . . . . ? C5 Mn1 C10 C4 -118.8(6) . . . . ? C8 Mn1 C10 C4 134.4(5) . . . . ? C9 Mn1 C10 C4 105.7(6) . . . . ? C15 Mn1 C13 O1 64.0(120) . . . . ? C14 Mn1 C13 O1 155.4(120) . . . . ? C7 Mn1 C13 O1 -31.3(123) . . . . ? C6 Mn1 C13 O1 -23.1(121) . . . . ? C5 Mn1 C13 O1 -47.2(120) . . . . ? C8 Mn1 C13 O1 -117.5(119) . . . . ? C9 Mn1 C13 O1 -111.5(120) . . . . ? C10 Mn1 C13 O1 -83.8(120) . . . . ? C13 Mn1 C14 O2 126.7(191) . . . . ? C15 Mn1 C14 O2 -143.3(191) . . . . ? C7 Mn1 C14 O2 -50.4(192) . . . . ? C6 Mn1 C14 O2 -55.8(193) . . . . ? C5 Mn1 C14 O2 35.5(194) . . . . ? C8 Mn1 C14 O2 -21.8(191) . . . . ? C9 Mn1 C14 O2 14.9(191) . . . . ? C10 Mn1 C14 O2 38.4(192) . . . . ? C13 Mn1 C15 O3 -110.3(122) . . . . ? C14 Mn1 C15 O3 158.5(122) . . . . ? C7 Mn1 C15 O3 46.5(122) . . . . ? C6 Mn1 C15 O3 9.1(122) . . . . ? C5 Mn1 C15 O3 -21.0(123) . . . . ? C8 Mn1 C15 O3 70.6(122) . . . . ? C9 Mn1 C15 O3 58.6(124) . . . . ? C10 Mn1 C15 O3 -24.2(125) . . . . ? C17 Mn2 C16 O4 9.3(111) . . . . ? C18 Mn2 C16 O4 99.0(111) . . . . ? C2 Mn2 C16 O4 -91.7(110) . . . . ? C3 Mn2 C16 O4 -155.9(109) . . . . ? C1 Mn2 C16 O4 -88.2(111) . . . . ? C4 Mn2 C16 O4 -164.3(110) . . . . ? C18 Mn2 C17 O5 -65.9(144) . . . . ? C16 Mn2 C17 O5 30.8(144) . . . . ? C2 Mn2 C17 O5 171.2(1000) . . . . ? C3 Mn2 C17 O5 -160.1(143) . . . . ? C1 Mn2 C17 O5 130.9(144) . . . . ? C4 Mn2 C17 O5 -171.5(139) . . . . ? C17 Mn2 C18 O6 -94.5(250) . . . . ? C16 Mn2 C18 O6 173.3(1000) . . . . ? C2 Mn2 C18 O6 1.5(251) . . . . ? C3 Mn2 C18 O6 29.6(250) . . . . ? C1 Mn2 C18 O6 16.9(254) . . . . ? C4 Mn2 C18 O6 69.5(250) . . . . ? _refine_diff_density_max .533 _refine_diff_density_min -.411 _refine_diff_density_rms .086