# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_I _database_code_depnum_ccdc_archive 'CCDC 907309' _audit_creation_method MoPro _chemical_formula_moiety 'C12 H15 Mn O3' _chemical_formula_sum 'C12 H15 Mn O3' _chemical_formula_weight 262.175 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 11.1515(2) _cell_length_b 7.8616(1) _cell_length_c 14.1583(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.389(7) _cell_angle_gamma 90.00 _cell_volume 1170.84(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 9999 _cell_measurement_theta_min 1.932 _cell_measurement_theta_max 59.583 _exptl_crystal_description parallepiped _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_meas_temp ? _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 544 _exptl_absorpt_coefficient_mu 1.114 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; 'SADABS, Sheldrick, Bruker, 2000' ; _exptl_absorpt_correction_T_min 0.6837 _exptl_absorpt_correction_T_max 0.7517 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 168634 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_av_sigmaI/netI 0.0168 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.932 _diffrn_reflns_theta_max 59.583 _diffrn_reflns_theta_full 53.179 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_reduction_process ; Scaled and merged with SORTAV R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; _reflns_number_total 17253 _reflns_number_gt 11120 _reflns_threshold_expression >3.0sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'MoPro (J. Appl. Cryst. 2005, 38, 38-54)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details w=1/[\s^2^(Fo)] _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'Isotropic Gaussian' _refine_ls_extinction_coef 0.06028 _refine_ls_number_reflns 11120 _refine_ls_number_parameters 488 _refine_ls_number_restraints 61 _refine_ls_R_factor_all 0.0130 ## R_factor_all computed for I/sigmaI > 3.00 _refine_ls_R_factor_gt 0.0130 _refine_ls_wR_factor_ref 0.0176 _refine_ls_wR_factor_gt 0.0176 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.245 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.23 _refine_diff_density_min -0.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 'Su & Coppens, Acta. Cryst. (1997) A53, 749 ' H H 0.000 0.000 'Su & Coppens, Acta. Cryst. (1997) A53, 749 ' O O 0.011 0.006 'Su & Coppens, Acta. Cryst. (1997) A53, 749 ' Mn Mn 0.337 0.728 'Su & Coppens, Acta. Cryst. (1997) A53, 749 ' loop_ _atom_site_type_symbol _atom_site_label _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn1 0.252255(4) 0.200549(5) 0.450601(3) 0.009507(1) Uani 1 d . . . C C1 0.35095(3) 0.17390(3) 0.57776(2) 0.01344(2) Uani 1 d . . . C C2 0.11898(3) 0.23393(4) 0.49095(2) 0.01622(2) Uani 1 d . . . C C3 0.30330(2) 0.43097(3) 0.44899(2) 0.01129(1) Uani 1 d . . . C C4 0.36159(3) 0.50428(3) 0.37514(2) 0.01677(2) Uani 1 d . . . C C5 0.25139(4) 0.54854(3) 0.58978(2) 0.02132(2) Uani 1 d . . . C C6 0.28312(4) 0.71101(4) 0.64955(2) 0.01918(2) Uani 1 d . . . C C11 0.12936(3) 0.06744(3) 0.31876(2) 0.01391(2) Uani 1 d . . . C C12 0.22205(3) 0.16394(3) 0.29303(2) 0.01569(2) Uani 1 d . . . C C13 0.34520(3) 0.10272(3) 0.35019(2) 0.01670(2) Uani 1 d . . . C C14 0.32841(3) -0.03167(3) 0.41188(2) 0.01504(2) Uani 1 d . . . C C15 0.19612(3) -0.05390(3) 0.39277(2) 0.01379(2) Uani 1 d . . . C C16 -0.01207(3) 0.08057(4) 0.27146(3) 0.02118(2) Uani 1 d . . . O O1 0.41410(4) 0.15162(5) 0.66037(2) 0.02156(3) Uani 1 d . . . O O2 0.03077(4) 0.24032(6) 0.51734(4) 0.02888(3) Uani 1 d . . . O O3 0.30234(3) 0.56158(3) 0.50886(2) 0.01493(2) Uani 1 d . . . H H4a 0.3855(10) 0.4131(9) 0.3259(5) 0.0390 Uani 1 calc R . . H H4b 0.4416(6) 0.586(1) 0.4151(8) 0.0398 Uani 1 calc R . . H H4c 0.2897(8) 0.590(1) 0.3273(7) 0.0398 Uani 1 calc R . . H H5a 0.2916(10) 0.4384(7) 0.6367(5) 0.0295 Uani 1 calc R . . H H5b 0.1484(2) 0.537(1) 0.5549(6) 0.0320 Uani 1 calc R . . H H6a 0.2452(7) 0.704(1) 0.7114(4) 0.0454 Uani 1 calc R . . H H6b 0.2382(10) 0.8186(7) 0.6021(5) 0.0431 Uani 1 calc R . . H H6c 0.3861(2) 0.729(1) 0.6787(8) 0.0406 Uani 1 calc R . . H H16a -0.043(1) 0.2112(5) 0.2500(9) 0.0436 Uani 1 calc R . . H H16b -0.045(1) 0.00089(92) 0.2045(4) 0.0454 Uani 1 calc R . . H H16c -0.0615(6) 0.038(1) 0.3222(4) 0.0439 Uani 1 calc R . . H H12 0.1997(10) 0.2633(7) 0.2369(4) 0.0293 Uani 1 calc R . . H H13 0.4349(4) 0.149(1) 0.3463(7) 0.0335 Uani 1 calc R . . H H14 0.4032(6) -0.1040(9) 0.4653(5) 0.0292 Uani 1 calc R . . H H15 0.1512(7) -0.1443(8) 0.4281(5) 0.0320 Uani 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.01005(2) 0.00825(2) 0.00929(2) -0.00005(1) 0.00393(1) 0.000184(1) C1 0.01479(9) 0.01326(8) 0.01052(7) 0.00188(6) 0.00373(6) 0.00102(5) C2 0.01263(9) 0.01746(9) 0.01780(9) -0.00236(7) 0.00803(8) -0.00315(7) C3 0.01289(8) 0.00946(6) 0.01046(6) -0.00013(5) 0.00491(5) 0.00046(5) C4 0.0210(1) 0.01418(8) 0.01425(8) -0.00365(7) 0.00935(7) 0.00034(6) C5 0.0321(2) 0.01200(8) 0.01965(10) -0.00147(8) 0.0167(1) -0.00251(7) C6 0.0254(1) 0.01469(9) 0.01520(9) 0.00074(8) 0.00756(8) -0.00334(7) C11 0.01451(9) 0.01213(7) 0.01242(7) 0.00044(6) 0.00178(6) -0.00056(5) C12 0.0215(1) 0.01230(7) 0.01170(7) 0.00034(7) 0.00688(7) 0.00024(5) C13 0.01732(10) 0.01463(8) 0.01754(9) -0.00055(7) 0.00991(8) -0.00258(6) C14 0.01458(9) 0.01208(7) 0.01625(8) 0.00248(6) 0.00428(7) -0.00093(6) C15 0.01508(9) 0.00988(7) 0.01406(7) -0.00064(6) 0.00338(6) 0.00030(5) C16 0.0160(1) 0.0198(1) 0.0223(1) 0.00130(8) -0.00207(9) -0.00267(8) O1 0.0232(1) 0.0263(1) 0.01158(8) 0.0071(1) 0.00189(8) 0.00200(8) O2 0.0181(1) 0.0338(2) 0.0348(2) -0.0061(1) 0.0177(1) -0.0093(1) O3 0.0209(1) 0.00945(7) 0.01343(7) -0.00066(6) 0.00881(7) -0.00071(5) H4a 0.0626 0.0299 0.0375 -0.0021 0.0340 -0.0057 H4b 0.0431 0.0417 0.0400 -0.0222 0.0209 -0.0128 H4c 0.0540 0.0369 0.0285 0.0108 0.0136 0.0095 H5a 0.0418 0.0241 0.0243 0.0042 0.0133 0.0030 H5b 0.0243 0.0373 0.0360 0.0009 0.0120 -0.0081 H6a 0.0685 0.0413 0.0397 -0.0075 0.0359 -0.0129 H6b 0.0639 0.0273 0.0377 0.0136 0.0163 0.0009 H6c 0.0367 0.0458 0.0378 -0.0068 0.0103 -0.0142 H16a 0.0343 0.0277 0.0561 0.0058 -0.0020 0.0020 H16b 0.0393 0.0456 0.0387 -0.0024 -0.0041 -0.0194 H16c 0.0285 0.0557 0.0470 -0.0061 0.0119 0.0018 H12 0.0438 0.0234 0.0197 0.0011 0.0091 0.0049 H13 0.0297 0.0373 0.0418 -0.0066 0.0229 -0.0095 H14 0.0278 0.0243 0.0302 0.0090 0.0025 0.0017 H15 0.0422 0.0231 0.0339 -0.0099 0.0168 0.0004 _geom_special_details ; ; 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 C3 1.9012(2) . ? Mn1 C2 1.7798(3) . ? Mn1 C1 1.7835(3) . ? Mn1 C11 2.1815(2) . ? Mn1 C14 2.1596(3) . ? Mn1 C13 2.1599(3) . ? Mn1 C12 2.1621(2) . ? Mn1 C15 2.1734(2) . ? C1 O1 1.1609(4) . ? C2 O2 1.1635(4) . ? C3 O3 1.3338(3) . ? C3 C4 1.5163(3) . ? C4 H4a 1.093(8) . ? C4 H4c 1.093(9) . ? C4 H4b 1.093(9) . ? C5 O3 1.4416(4) . ? C5 C6 1.5079(4) . ? C5 H5b 1.093(5) . ? C5 H5a 1.093(6) . ? C6 H6c 1.093(6) . ? C6 H6a 1.093(7) . ? C6 H6b 1.093(6) . ? C11 C12 1.4237(4) . ? C11 C15 1.4298(3) . ? C11 C16 1.4984(4) . ? C12 C13 1.4265(4) . ? C12 H12 1.083(5) . ? C13 C14 1.4223(4) . ? C13 H13 1.083(7) . ? C14 C15 1.4195(4) . ? C14 H14 1.083(6) . ? C15 H15 1.083(6) . ? C16 H16a 1.093(6) . ? C16 H16b 1.093(6) . ? C16 H16c 1.093(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 Mn1 C3 O3 131.32(2) . . ? Mn1 C3 C4 124.68(2) . . ? Mn1 C2 O2 173.99(3) . . ? Mn1 C1 O1 178.00(3) . . ? Mn1 C11 C12 70.13(2) . . ? Mn1 C11 C15 70.53(2) . . ? Mn1 C11 C16 128.20(3) . . ? Mn1 C14 C15 71.404(10) . . ? Mn1 C14 C13 70.79(2) . . ? Mn1 C14 H14 122.9(4) . . ? Mn1 C13 C14 70.76(2) . . ? Mn1 C13 C12 70.81(1) . . ? Mn1 C13 H13 124.6(5) . . ? Mn1 C12 C11 71.61(1) . . ? Mn1 C12 C13 70.65(2) . . ? Mn1 C12 H12 125.5(4) . . ? Mn1 C15 C11 71.14(2) . . ? Mn1 C15 C14 70.35(2) . . ? Mn1 C15 H15 123.3(4) . . ? C1 Mn1 C3 92.13(1) . . ? C1 Mn1 C2 89.69(1) . . ? C1 Mn1 C11 144.02(1) . . ? C1 Mn1 C14 89.66(1) . . ? C1 Mn1 C13 110.64(1) . . ? C1 Mn1 C12 149.15(1) . . ? C1 Mn1 C15 106.04(1) . . ? C2 Mn1 C3 98.55(1) . . ? C2 Mn1 C11 89.49(1) . . ? C2 Mn1 C14 130.30(2) . . ? C2 Mn1 C13 153.91(1) . . ? C2 Mn1 C12 119.35(1) . . ? C2 Mn1 C15 95.16(1) . . ? C3 Mn1 C11 123.53(1) . . ? C3 Mn1 C14 131.14(1) . . ? C3 Mn1 C13 96.911(10) . . ? C3 Mn1 C12 93.390(9) . . ? C3 Mn1 C15 157.276(10) . . ? C3 O3 C5 122.60(3) . . ? C3 C4 H4a 116.2(5) . . ? C3 C4 H4c 105.5(6) . . ? C3 C4 H4b 109.3(6) . . ? C4 C3 O3 103.96(2) . . ? C5 C6 H6c 110.2(6) . . ? C5 C6 H6a 109.1(5) . . ? C5 C6 H6b 109.7(4) . . ? C6 C5 O3 107.75(3) . . ? C6 C5 H5b 110.0(5) . . ? C6 C5 H5a 111.0(4) . . ? C11 Mn1 C14 64.25(1) . . ? C11 Mn1 C13 64.43(1) . . ? C11 Mn1 C12 38.26(1) . . ? C11 Mn1 C15 38.332(9) . . ? C11 C12 C13 108.60(2) . . ? C11 C12 H12 124.2(5) . . ? C11 C15 C14 108.24(2) . . ? C11 C15 H15 124.6(4) . . ? C11 C16 H16a 111.9(6) . . ? C11 C16 H16b 110.5(6) . . ? C11 C16 H16c 111.7(4) . . ? C12 Mn1 C14 64.23(1) . . ? C12 Mn1 C13 38.54(1) . . ? C12 Mn1 C15 64.02(1) . . ? C12 C11 C15 107.31(2) . . ? C12 C11 C16 126.50(4) . . ? C12 C13 C14 107.51(2) . . ? C12 C13 H13 126.2(5) . . ? C13 Mn1 C14 38.45(1) . . ? C13 Mn1 C15 64.24(1) . . ? C13 C14 C15 108.35(3) . . ? C13 C14 H14 126.3(5) . . ? C13 C12 H12 127.1(5) . . ? C14 Mn1 C15 38.25(1) . . ? C14 C15 H15 127.1(4) . . ? C14 C13 H13 126.3(5) . . ? C15 C11 C16 126.03(3) . . ? C15 C14 H14 125.4(5) . . ? O3 C5 H5b 106.2(5) . . ? O3 C5 H5a 110.4(5) . . ? H4a C4 H4c 107.1(7) . . ? H4a C4 H4b 112.7(8) . . ? H4b C4 H4c 105.2(8) . . ? H5a C5 H5b 111.4(7) . . ? H6a C6 H6c 109.9(7) . . ? H6a C6 H6b 108.1(7) . . ? H6b C6 H6c 109.9(8) . . ? H16a C16 H16b 108.3(8) . . ? H16a C16 H16c 107.0(9) . . ? H16b C16 H16c 107.2(7) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C5 H5a C1 1.093 2.413 3.1720(4) 125.25 1_555 #---------------------------------------------# # MULTIPOLE PARAMETERS # #---------------------------------------------# loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_radial_slater_n0 _atom_rho_multipole_radial_slater_zeta0 _atom_rho_multipole_radial_slater_n1 _atom_rho_multipole_radial_slater_zeta1 _atom_rho_multipole_radial_slater_n2 _atom_rho_multipole_radial_slater_zeta2 _atom_rho_multipole_radial_slater_n3 _atom_rho_multipole_radial_slater_zeta3 _atom_rho_multipole_radial_slater_n4 _atom_rho_multipole_radial_slater_zeta4 Mn1 5.97(4) 0. -0.0038(54) -0.025(6) 0.030(5) -0.062(6) -0.063(7) 0.008(7) -0.028(7) -0.0057(67) -0.019(4) -0.017(4) 0.010(4) 0.026(4) 0.0017(43) 0.0028(43) -0.0027(43) 0.239(6) -0.0013(38) 0.0004(41) -0.006(6) 0.011(6) 0.126(6) 0.016(6) 0.031(5) 0.0049(55) 1.021(5) 0.96(2) 4 7.030 4 7.030 4 7.030 4 7.030 4 7.030 C1 4.23(5) 0. 0.02(1) 0.03(1) 0.02(1) 0.38(1) -0.01(1) 0.01(1) 0.03(1) -0.003(11) -0.09(1) 0.02(1) -0.008(13) -0.02(1) -0.004(12) -0.002(12) 0.007(12) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.036(4) 0.97(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C2 4.28(5) 0. -0.06(1) 0.012(13) 0.04(1) 0.38(1) -0.03(1) -0.011(12) 0.05(1) -0.005(12) -0.15(2) 0.010(13) -0.006(13) -0.02(1) -0.007(13) 0.03(1) 0.000(12) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.036(4) 0.97(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C3 3.82(5) 0. -0.18(2) -0.20(2) 0.02(2) -0.38(2) 0.02(2) 0.03(2) 0.03(2) 0.16(2) 0.03(2) -0.08(2) -0.05(2) 0.011(21) -0.007(19) 0.40(2) 0.18(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.042(6) 0.75(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C4 4.40(7) 0. -0.05(2) 0.016(20) -0.14(2) -0.07(2) -0.04(2) -0.04(2) -0.009(16) 0.001(16) 0.54(2) -0.04(2) -0.05(2) -0.06(2) 0.07(2) -0.08(2) -0.019(19) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.006(5) 0.80(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C5 4.44(6) 0. -0.21(2) -0.07(2) 0.20(3) 0.15(2) -0.02(2) 0.002(20) -0.19(2) 0.07(2) 0.29(2) -0.19(2) -0.17(2) -0.03(2) -0.008(21) 0.33(2) 0.16(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.006(5) 0.80(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C6 4.49(7) 0. -0.021(22) -0.020(23) -0.07(2) -0.05(2) 0.05(2) -0.02(2) -0.04(2) -0.02(2) 0.39(2) -0.008(20) -0.03(2) 0.03(2) 0.10(2) 0.26(2) -0.03(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.006(5) 0.80(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C11 3.89(4) 0. 0.024(26) 0.04(2) 0.04(2) -0.28(2) 0.04(2) 0.03(2) 0.05(2) -0.002(20) 0.05(2) 0.05(2) 0.008(19) -0.018(21) -0.010(22) -0.40(2) -0.022(26) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.034(3) 0.78(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C12 4.13(5) 0. -0.003(26) -0.07(3) 0.006(21) -0.29(2) -0.07(2) 0.014(19) 0.07(2) -0.007(21) 0.03(2) 0.02(2) 0.021(21) 0.07(2) 0.05(2) -0.43(2) -0.011(26) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.034(3) 0.78(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C13 4.04(4) 0. 0.026(27) -0.020(25) -0.04(2) -0.30(2) -0.012(17) -0.016(17) 0.14(2) 0.003(21) 0.03(2) 0.08(2) 0.007(21) -0.04(2) -0.010(22) -0.43(2) -0.016(25) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.034(3) 0.78(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C14 4.00(4) 0. 0.06(3) 0.07(3) -0.04(2) -0.35(2) 0.012(16) -0.02(2) 0.06(2) 0.05(2) 0.05(2) 0.02(2) -0.016(20) 0.03(2) -0.04(2) -0.44(2) -0.04(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.034(3) 0.78(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C15 3.96(4) 0. -0.03(3) 0.16(2) -0.02(2) -0.29(2) 0.007(16) -0.05(2) 0.06(2) 0.04(2) 0.03(2) 0.06(2) -0.03(2) 0.013(20) -0.02(2) -0.44(2) -0.003(24) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.034(3) 0.78(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 C16 4.14(7) 0. 0.010(22) 0.04(2) -0.08(2) -0.05(2) -0.02(2) -0.02(2) 0.02(2) -0.014(18) 0.37(2) 0.014(22) 0.015(21) 0.04(2) -0.03(2) 0.23(2) 0.05(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.006(5) 0.80(2) 2 3.180 2 3.180 2 3.180 3 3.180 4 3.180 O1 6.54(4) 0. -0.036(9) -0.0074(96) 0.019(9) 0.057(9) -0.014(8) 0.012(9) -0.029(10) 0.0023(94) -0.011(8) 0.009(7) 0.019(7) 0.0041(73) -0.015(8) 0.033(8) -0.025(8) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.989(2) 1.00(2) 2 4.470 2 4.470 2 4.470 3 4.470 4 4.470 O2 6.50(4) 0. -0.062(10) -0.04(1) 0.021(9) 0.050(10) 0.0062(91) 0.0085(92) -0.03(1) 0.02(1) -0.017(8) 0.021(8) 0.030(8) 0.021(8) 0.025(8) 0.050(8) 0.0020(85) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.989(2) 1.00(2) 2 4.470 2 4.470 2 4.470 3 4.470 4 4.470 O3 6.48(4) 0. -0.032(9) -0.093(9) -0.033(9) 0.017(9) -0.018(8) 0.0013(88) -0.0064(79) 0.037(8) -0.014(8) 0.0011(78) -0.030(8) -0.0044(77) 0.0071(76) 0.104(7) -0.020(7) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.992(3) 0.94(2) 2 4.470 2 4.470 2 4.470 3 4.470 4 4.470 H4a 0.59(2) 0. 0. 0. 0.17(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H4b 0.591 0. 0. 0. 0.11(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H4c 0.591 0. 0. 0. 0.12(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H5a 0.69(3) 0. 0. 0. 0.10(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H5b 0.88(4) 0. 0. 0. 0.09(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H6a 0.83(3) 0. 0. 0. 0.20(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H6b 0.828 0. 0. 0. 0.10(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H6c 0.828 0. 0. 0. 0.15(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H16a 0.79(3) 0. 0. 0. 0.18(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H16b 0.792 0. 0. 0. 0.19(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H16c 0.792 0. 0. 0. 0.14(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.20(2) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H12 0.62(3) 0. 0. 0. 0.13(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.34(3) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H13 0.61(3) 0. 0. 0. 0.13(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.34(3) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H14 0.615 0. 0. 0. 0.17(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.34(3) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 H15 0.618 0. 0. 0. 0.16(2) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.34(3) 1.20(2) 0 2.000 1 2.000 2 2.000 3 2.000 4 2.000 loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 Mn1 Z Mn1 C3 X C1 Mn1 Z C1 O1 X C2 Mn1 Z C2 O2 X C3 C4 X C3 O3 Y C4 C3 Z C4 H4a X C5 O3 X C5 C6 Y C6 C5 Z C6 H6a X C11 X C11 Mn1 Z C12 X C12 Mn1 Z C13 X C13 Mn1 Z C14 X C14 Mn1 Z C15 X C15 Mn1 Z C16 C11 Z C16 H16a X O1 C1 Z O1 Mn1 Y O2 C2 Z O2 Mn1 Y O3 C3 X O3 C5 Y H4a C4 Z H4a Mn1 X H4b C4 Z H4b Mn1 X H4c C4 Z H4c Mn1 X H5a C5 Z H5a O3 X H5b C5 Z H5b O3 X H6a C6 Z H6a C5 X H6b C6 Z H6b C5 X H6c C6 Z H6c C5 X H16a C16 Z H16a C11 X H16b C16 Z H16b C11 X H16c C16 Z H16c C11 X H12 C12 Z H12 Mn1 X H13 C13 Z H13 Mn1 X H14 C14 Z H14 Mn1 X H15 C15 Z H15 Mn1 X