# 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_1 _database_code_depnum_ccdc_archive 'CCDC 903891' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H24 F32 Mn12 O48, 4(H2O), 2(C H2 Cl2)' _chemical_formula_sum 'C34 H36 Cl4 F32 Mn12 O52' _chemical_formula_weight 2685.71 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' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'I -4' _symmetry_space_group_name_Hall 'I -4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 17.7242(12) _cell_length_b 17.7242(12) _cell_length_c 12.6228(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3965.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8004 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 28.30 _exptl_crystal_description rod _exptl_crystal_colour black _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2624 _exptl_absorpt_coefficient_mu 2.154 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5218 _exptl_absorpt_correction_T_max 0.7671 _exptl_absorpt_process_details 'Bruker SADABS' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1.00 -1.00 0.00 0.0790 -1.00 1.00 0.00 0.0660 1.00 1.00 0.00 0.0790 -1.00 -1.00 0.00 0.0500 0.00 0.00 -1.00 0.2560 0.00 0.00 1.00 0.2740 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11085 _diffrn_reflns_av_R_equivalents 0.0236 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 27.50 _reflns_number_total 4427 _reflns_number_gt 4312 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. PLATON/SQUEEZE promgram was used to evaluate the solvent disorder area and remove its contribution to the overall intensity data. See _platon_squeeze_details. The following restrains were used to model orientationally disordered -CHF2 groups: DFIX 1.34 0.005 C2 F1A C2 F2A C2 F1B C2 F2B DFIX 1.34 0.01 C4 F3A C4 F4A C4 F3B C4 F4B DFIX 1.34 0.01 C8 F7 C8 F8A C8 F8B DANG 2.10 F1A F2A F1B F2B DANG 2.10 F3A F4A F3B F4B DANG 2.10 F7 F8A F7 F8B DANG 1.90 H1A F1A H1A F2A DANG 1.90 H1B F1B H1B F2B DANG 1.90 H2A F3A H2A F4A DANG 1.90 H2B F3B H2B F4B DANG 1.90 F8A H4A F8B H4B The following restrains were used to improve unnatural ADPs: ISOR 0.02 F1A F1B F2A F3A F3B F4B ISOR 0.01 F8B ; _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^)+(0.0499P)^2^+8.8825P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(2) _refine_ls_number_reflns 4427 _refine_ls_number_parameters 334 _refine_ls_number_restraints 69 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0877 _refine_ls_wR_factor_gt 0.0872 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.002 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 0.51458(3) 0.08183(3) 0.32498(5) 0.01348(11) Uani 1 1 d . . . Mn2 Mn 0.53578(3) 0.23692(3) 0.32313(5) 0.01795(12) Uani 1 1 d . . . Mn3 Mn 0.35517(3) 0.18676(3) 0.26876(5) 0.01917(12) Uani 1 1 d . . . O1 O 0.43156(12) 0.01238(12) 0.3237(2) 0.0147(4) Uani 1 1 d . . . O2 O 0.45541(13) 0.16817(13) 0.3137(2) 0.0170(5) Uani 1 1 d . . . O3 O 0.59662(13) 0.14862(13) 0.3108(2) 0.0183(5) Uani 1 1 d . . . O4 O 0.53961(17) 0.21029(16) 0.4957(2) 0.0266(6) Uani 1 1 d . . . O5 O 0.51868(14) 0.08547(14) 0.4769(2) 0.0208(5) Uani 1 1 d . . . O6 O 0.24673(18) 0.03693(17) 0.3502(2) 0.0315(7) Uani 1 1 d . . . O7 O 0.30809(16) 0.13931(16) 0.4097(2) 0.0282(6) Uani 1 1 d . . . O8 O 0.47115(15) 0.32503(14) 0.3407(3) 0.0259(6) Uani 1 1 d . . . O9 O 0.35260(15) 0.28224(15) 0.3479(3) 0.0288(6) Uani 1 1 d . . . O10 O 0.61803(16) 0.30642(15) 0.3482(3) 0.0303(7) Uani 1 1 d . . . O11 O 0.25038(16) 0.21724(16) 0.2299(3) 0.0338(7) Uani 1 1 d . . . O12 O 0.38468(18) 0.25528(16) 0.1345(3) 0.0323(7) Uani 1 1 d . . . C1 C 0.5328(2) 0.1453(2) 0.5292(3) 0.0245(8) Uani 1 1 d . D . C2 C 0.5446(3) 0.1329(3) 0.6458(4) 0.0464(13) Uani 1 1 d D . . H1A H 0.4965 0.1075 0.6666 0.056 Uiso 0.50 1 calc PRD A 1 H1B H 0.5136 0.1714 0.6838 0.056 Uiso 0.50 1 calc PRD A 2 C3 C 0.2727(3) 0.0794(3) 0.4209(4) 0.0362(10) Uani 1 1 d . E . C4 C 0.2598(6) 0.0541(4) 0.5330(5) 0.087(3) Uani 1 1 d D . . H2A H 0.2346 0.0953 0.5740 0.104 Uiso 0.50 1 calc PRD B 1 H2B H 0.2035 0.0547 0.5387 0.104 Uiso 0.50 1 calc PRD B 2 C5 C 0.4016(2) 0.3322(2) 0.3553(3) 0.0219(7) Uani 1 1 d . . . C6 C 0.3726(3) 0.4102(2) 0.3845(4) 0.0359(10) Uani 1 1 d . . . H3 H 0.3380 0.4066 0.4469 0.043 Uiso 1 1 calc R . . C7 C 0.6860(2) 0.3010(2) 0.3204(4) 0.0338(9) Uani 1 1 d . F . C8 C 0.7336(3) 0.3680(3) 0.3517(6) 0.072(3) Uani 1 1 d D . . H4A H 0.7289 0.3992 0.2860 0.086 Uiso 0.50 1 calc PRD C 1 H4B H 0.7751 0.3442 0.3938 0.086 Uiso 0.50 1 calc PRD C 2 F1A F 0.5444(8) 0.1920(4) 0.7065(5) 0.105(4) Uani 0.50 1 d PDU D 1 F2A F 0.5946(8) 0.0811(8) 0.6689(9) 0.108(4) Uani 0.50 1 d PDU D 1 F1B F 0.5229(11) 0.0661(5) 0.6801(7) 0.137(5) Uani 0.50 1 d PDU D 2 F2B F 0.6181(3) 0.1486(7) 0.6667(6) 0.079(3) Uani 0.50 1 d PD D 2 F3A F 0.2207(9) -0.0101(7) 0.5439(10) 0.109(5) Uani 0.50 1 d PDU E 1 F4A F 0.3294(8) 0.0397(12) 0.5754(11) 0.174(8) Uani 0.50 1 d PD E 1 F3B F 0.2797(10) 0.1016(6) 0.6046(6) 0.137(5) Uani 0.50 1 d PDU E 2 F4B F 0.2759(7) -0.0185(4) 0.5464(8) 0.079(3) Uani 0.50 1 d PDU E 2 F5 F 0.3356(5) 0.4366(3) 0.3019(6) 0.139(3) Uani 1 1 d . . . F6 F 0.4273(2) 0.4580(2) 0.4048(6) 0.113(2) Uani 1 1 d . . . F7 F 0.7031(2) 0.41318(17) 0.4194(3) 0.0560(9) Uani 1 1 d D F . F8A F 0.8036(3) 0.3568(5) 0.3516(10) 0.088(3) Uani 0.50 1 d PD F 1 F8B F 0.7687(7) 0.3978(5) 0.2762(8) 0.101(3) Uani 0.50 1 d PDU F 2 O1S O 0.2851(3) 0.2278(3) -0.0191(5) 0.096(2) 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 Mn1 0.0133(2) 0.0121(2) 0.0150(2) -0.00131(18) -0.00047(18) -0.00009(17) Mn2 0.0169(2) 0.0129(2) 0.0241(3) -0.0024(2) -0.0004(2) -0.00068(18) Mn3 0.0155(2) 0.0140(2) 0.0280(3) -0.0021(2) -0.0017(2) 0.00268(18) O1 0.0123(10) 0.0157(11) 0.0160(11) 0.0005(10) -0.0011(9) 0.0021(8) O2 0.0161(11) 0.0143(10) 0.0206(12) -0.0034(10) -0.0008(10) 0.0000(8) O3 0.0181(11) 0.0133(11) 0.0234(13) -0.0026(10) -0.0013(10) -0.0004(9) O4 0.0335(15) 0.0246(14) 0.0218(14) -0.0068(11) -0.0012(11) 0.0002(11) O5 0.0234(13) 0.0224(13) 0.0164(12) -0.0010(10) 0.0000(10) 0.0014(11) O6 0.0350(15) 0.0312(15) 0.0283(16) -0.0042(12) 0.0084(12) -0.0092(12) O7 0.0305(14) 0.0238(14) 0.0302(15) -0.0083(12) 0.0106(12) -0.0057(11) O8 0.0253(13) 0.0156(11) 0.0369(18) -0.0018(11) 0.0024(12) 0.0008(10) O9 0.0224(13) 0.0206(13) 0.0435(18) -0.0057(12) 0.0040(12) 0.0020(10) O10 0.0230(13) 0.0205(13) 0.047(2) -0.0092(12) 0.0008(12) -0.0047(10) O11 0.0215(13) 0.0235(13) 0.0564(19) -0.0038(14) -0.0049(14) 0.0049(11) O12 0.0313(15) 0.0242(14) 0.0414(18) 0.0085(13) -0.0081(13) 0.0001(12) C1 0.0271(18) 0.0277(19) 0.0188(18) -0.0065(15) -0.0017(15) 0.0017(15) C2 0.067(4) 0.040(3) 0.032(3) -0.005(2) -0.012(2) 0.013(2) C3 0.047(3) 0.030(2) 0.032(2) -0.0060(18) 0.013(2) -0.006(2) C4 0.160(9) 0.062(4) 0.038(3) -0.002(3) 0.007(5) -0.055(5) C5 0.0247(17) 0.0192(17) 0.0219(17) -0.0016(13) 0.0060(14) 0.0038(14) C6 0.032(2) 0.024(2) 0.052(3) -0.0089(19) 0.007(2) 0.0043(16) C7 0.0249(19) 0.0176(16) 0.059(3) -0.009(2) -0.004(2) -0.0041(14) C8 0.031(3) 0.037(3) 0.147(8) -0.047(4) 0.013(3) -0.013(2) F1A 0.227(12) 0.061(5) 0.026(4) -0.009(3) -0.026(5) 0.033(6) F2A 0.162(10) 0.105(8) 0.057(6) -0.001(6) -0.024(7) 0.071(8) F1B 0.272(16) 0.109(8) 0.029(4) 0.012(5) -0.031(8) -0.019(10) F2B 0.047(4) 0.144(9) 0.047(4) 0.026(5) -0.020(3) -0.012(5) F3A 0.171(11) 0.097(8) 0.060(6) -0.004(5) 0.037(8) -0.069(8) F4A 0.24(2) 0.216(19) 0.066(9) 0.052(10) 0.005(10) 0.080(17) F3B 0.290(15) 0.089(7) 0.031(4) -0.017(4) 0.043(7) -0.088(9) F4B 0.135(9) 0.058(5) 0.045(5) 0.022(4) -0.013(6) -0.034(6) F5 0.204(7) 0.064(3) 0.150(6) -0.021(3) -0.071(5) 0.070(4) F6 0.057(2) 0.043(2) 0.240(7) -0.060(3) 0.000(3) 0.0037(17) F7 0.074(2) 0.0365(16) 0.058(2) -0.0165(14) -0.0050(17) -0.0193(15) F8A 0.041(4) 0.062(5) 0.162(10) -0.036(6) -0.018(5) -0.017(4) F8B 0.127(7) 0.071(5) 0.107(6) -0.027(5) 0.041(6) -0.072(5) O1S 0.099(4) 0.076(3) 0.111(5) 0.046(3) -0.079(4) -0.027(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 O1 1.919(2) . ? Mn1 O1 1.892(3) 7 ? Mn1 O1 1.923(2) 2_655 ? Mn1 O2 1.861(2) . ? Mn1 O3 1.883(2) . ? Mn1 O5 1.920(3) . ? Mn2 O2 1.878(2) . ? Mn2 O3 1.907(2) . ? Mn2 O4 2.230(3) . ? Mn2 O6 2.207(3) 7 ? Mn2 O8 1.950(3) . ? Mn2 O10 1.935(3) . ? Mn3 O3 1.889(3) 8_545 ? Mn3 O2 1.894(2) . ? Mn3 O9 1.966(3) . ? Mn3 O11 1.995(3) . ? Mn3 O7 2.138(3) . ? Mn3 O12 2.150(3) . ? O4 C1 1.233(5) . ? O5 C1 1.274(5) . ? O6 C3 1.255(6) . ? O7 C3 1.242(5) . ? O8 C5 1.252(5) . ? O9 C5 1.244(5) . ? O10 C7 1.259(5) . ? O11 C7 1.241(5) 8_545 ? O12 O1S 2.666(6) . ? C1 C2 1.503(6) . ? C2 F1A 1.299(5) . ? C2 F2A 1.309(5) . ? C2 F1B 1.317(5) . ? C2 F2B 1.358(5) . ? C2 H1A 1.0000 . ? C2 H1B 1.0000 . ? C3 C4 1.502(8) . ? C4 F3B 1.285(8) . ? C4 F4B 1.328(9) . ? C4 F3A 1.340(8) . ? C4 F4A 1.368(10) . ? C4 H2A 1.0000 . ? C4 H2B 1.0000 . ? C5 C6 1.520(5) . ? C6 F6 1.314(6) . ? C6 F5 1.317(8) . ? C6 H3 1.0000 . ? C7 O11 1.241(5) 7 ? C7 C8 1.509(6) . ? C8 F8A 1.256(7) . ? C8 F8B 1.255(8) . ? C8 F7 1.291(6) . ? C8 H4A 1.0000 . ? C8 H4B 1.0000 . ? 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 O2 Mn1 O3 84.89(11) . . ? O2 Mn1 O1 90.89(11) . 7 ? O3 Mn1 O1 90.04(10) . 7 ? O2 Mn1 O1 95.43(10) . . ? O3 Mn1 O1 174.02(11) . . ? O1 Mn1 O1 83.98(11) 7 . ? O2 Mn1 O5 94.03(11) . . ? O3 Mn1 O5 92.55(11) . . ? O1 Mn1 O5 174.63(11) 7 . ? O1 Mn1 O5 93.38(11) . . ? O2 Mn1 O1 173.24(11) . 2_655 ? O3 Mn1 O1 99.30(10) . 2_655 ? O1 Mn1 O1 83.85(11) 7 2_655 ? O1 Mn1 O1 79.84(10) . 2_655 ? O5 Mn1 O1 91.08(11) . 2_655 ? O2 Mn2 O3 83.76(10) . . ? O2 Mn2 O10 174.21(13) . . ? O3 Mn2 O10 96.31(11) . . ? O2 Mn2 O8 94.66(11) . . ? O3 Mn2 O8 177.49(12) . . ? O10 Mn2 O8 85.07(12) . . ? O2 Mn2 O6 91.67(12) . 7 ? O3 Mn2 O6 91.25(11) . 7 ? O10 Mn2 O6 94.12(13) . 7 ? O8 Mn2 O6 90.74(12) . 7 ? O2 Mn2 O4 87.01(11) . . ? O3 Mn2 O4 83.61(11) . . ? O10 Mn2 O4 87.24(13) . . ? O8 Mn2 O4 94.38(12) . . ? O6 Mn2 O4 174.80(11) 7 . ? O3 Mn3 O2 92.60(10) 8_545 . ? O3 Mn3 O9 176.28(11) 8_545 . ? O2 Mn3 O9 91.10(11) . . ? O3 Mn3 O11 93.74(12) 8_545 . ? O2 Mn3 O11 173.65(12) . . ? O9 Mn3 O11 82.55(12) . . ? O3 Mn3 O7 95.51(11) 8_545 . ? O2 Mn3 O7 92.78(11) . . ? O9 Mn3 O7 84.63(12) . . ? O11 Mn3 O7 87.00(14) . . ? O3 Mn3 O12 93.85(12) 8_545 . ? O2 Mn3 O12 96.09(11) . . ? O9 Mn3 O12 85.43(13) . . ? O11 Mn3 O12 83.10(14) . . ? O7 Mn3 O12 166.79(12) . . ? Mn1 O1 Mn1 95.24(11) 8_545 . ? Mn1 O1 Mn1 95.08(11) 8_545 2_655 ? Mn1 O1 Mn1 100.15(10) . 2_655 ? Mn1 O2 Mn2 95.80(11) . . ? Mn1 O2 Mn3 134.02(13) . . ? Mn2 O2 Mn3 128.14(13) . . ? Mn1 O3 Mn3 132.94(13) . 7 ? Mn1 O3 Mn2 94.11(11) . . ? Mn3 O3 Mn2 123.43(13) 7 . ? C1 O4 Mn2 121.9(2) . . ? C1 O5 Mn1 123.6(3) . . ? C3 O6 Mn2 131.5(3) . 8_545 ? C3 O7 Mn3 128.9(3) . . ? C5 O8 Mn2 132.6(2) . . ? C5 O9 Mn3 129.4(2) . . ? C7 O10 Mn2 128.8(3) . . ? C7 O11 Mn3 133.5(3) 8_545 . ? Mn3 O12 O1S 108.01(18) . . ? O4 C1 O5 128.3(4) . . ? O4 C1 C2 117.3(4) . . ? O5 C1 C2 114.4(4) . . ? F1A C2 F2A 115.8(8) . . ? F1B C2 F2B 113.6(9) . . ? F1A C2 C1 117.4(5) . . ? F2A C2 C1 114.5(6) . . ? F1B C2 C1 114.4(5) . . ? F2B C2 C1 107.1(5) . . ? F1A C2 H1A 101.8 . . ? F2A C2 H1A 101.8 . . ? C1 C2 H1A 101.8 . . ? F1B C2 H1B 107.1 . . ? F2B C2 H1B 107.1 . . ? C1 C2 H1B 107.1 . . ? O7 C3 O6 128.1(4) . . ? O7 C3 C4 116.0(4) . . ? O6 C3 C4 115.8(4) . . ? F3B C4 F4B 119.1(10) . . ? F3A C4 F4A 105.5(12) . . ? F3B C4 C3 115.2(6) . . ? F4B C4 C3 112.1(7) . . ? F3A C4 C3 115.4(7) . . ? F4A C4 C3 106.7(8) . . ? F3A C4 H2A 109.7 . . ? F4A C4 H2A 109.7 . . ? C3 C4 H2A 109.7 . . ? F3B C4 H2B 102.4 . . ? F4B C4 H2B 102.5 . . ? C3 C4 H2B 102.5 . . ? O9 C5 O8 127.1(3) . . ? O9 C5 C6 115.4(3) . . ? O8 C5 C6 117.5(3) . . ? F6 C6 F5 107.0(6) . . ? F6 C6 C5 112.6(4) . . ? F5 C6 C5 107.5(4) . . ? F6 C6 H3 109.9 . . ? F5 C6 H3 109.9 . . ? C5 C6 H3 109.9 . . ? O11 C7 O10 128.8(4) 7 . ? O11 C7 C8 117.5(4) 7 . ? O10 C7 C8 113.7(4) . . ? F8A C8 F7 120.9(7) . . ? F8B C8 F7 116.7(7) . . ? F8A C8 C7 115.3(5) . . ? F8B C8 C7 114.2(7) . . ? F7 C8 C7 115.3(4) . . ? F8A C8 H4A 99.8 . . ? F7 C8 H4A 99.8 . . ? C7 C8 H4A 99.8 . . ? F8B C8 H4B 102.6 . . ? F7 C8 H4B 102.6 . . ? C7 C8 H4B 102.6 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.575 _refine_diff_density_min -0.473 _refine_diff_density_rms 0.086 # SQUEEZE RESULTS loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 0.000 211 81 '2(C H2 Cl2)' 2 0.000 0.000 0.500 211 81 '2(C H2 Cl2)' _platon_squeeze_details ; The asymmetric unit contained disordered CH2Cl2 solvent molecules and could not be modeled properly. Analyses in lower symmetric space groups resulted in vain. Thus PLATON/SQUEEZE promgram was used to evaluate the solvent disorder area and remove its contribution to the overall intensity data. ; _iucr_refine_instructions_details ; TITL I-4 CELL 0.71073 17.7242 17.7242 12.6228 90.0000 90.0000 90.0000 ZERR 2.0 0.0012 0.0012 0.0016 0.0000 0.0000 0.0000 LATT -2 SYMM -X, -Y, Z SYMM Y, -X, -Z SYMM -Y, X, -Z SFAC C H O F Mn Cl UNIT 68 72 104 64 24 8 SIZE 0.50 0.15 0.13 TEMP -173.0 L.S. 10 FMAP 2 PLAN -5 ACTA BOND$H OMIT -10.000000 55.000000 OMIT 0 2 0 BIND O1S O12 DFIX 1.34 0.005 C2 F1A C2 F2A C2 F1B C2 F2B DFIX 1.34 0.01 C4 F3A C4 F4A C4 F3B C4 F4B DFIX 1.34 0.01 C8 F7 C8 F8A C8 F8B DANG 2.10 F1A F2A F1B F2B DANG 2.10 F3A F4A F3B F4B DANG 2.10 F7 F8A F7 F8B DANG 1.90 H1A F1A H1A F2A DANG 1.90 H1B F1B H1B F2B DANG 1.90 H2A F3A H2A F4A DANG 1.90 H2B F3B H2B F4B DANG 1.90 F8A H4A F8B H4B ISOR 0.02 F1A F1B F2A F3A F3B F4B ISOR 0.01 F8B WGHT 0.049900 8.882500 FVAR 0.71676 MN1 5 0.514584 0.081832 0.324978 11.00000 0.01330 0.01213 = 0.01500 -0.00131 -0.00047 -0.00009 MN2 5 0.535784 0.236915 0.323131 11.00000 0.01690 0.01286 = 0.02408 -0.00236 -0.00036 -0.00068 MN3 5 0.355167 0.186763 0.268757 11.00000 0.01549 0.01399 = 0.02803 -0.00208 -0.00168 0.00268 O1 3 0.431557 0.012378 0.323685 11.00000 0.01232 0.01572 = 0.01599 0.00051 -0.00113 0.00211 O2 3 0.455408 0.168170 0.313677 11.00000 0.01607 0.01430 = 0.02060 -0.00336 -0.00082 -0.00002 O3 3 0.596616 0.148615 0.310827 11.00000 0.01811 0.01335 = 0.02339 -0.00264 -0.00128 -0.00037 O4 3 0.539613 0.210287 0.495748 11.00000 0.03350 0.02456 = 0.02183 -0.00682 -0.00124 0.00017 O5 3 0.518677 0.085470 0.476867 11.00000 0.02344 0.02244 = 0.01645 -0.00098 -0.00002 0.00143 O6 3 0.246731 0.036931 0.350190 11.00000 0.03496 0.03124 = 0.02832 -0.00418 0.00844 -0.00923 O7 3 0.308089 0.139315 0.409717 11.00000 0.03046 0.02379 = 0.03022 -0.00826 0.01063 -0.00574 O8 3 0.471149 0.325030 0.340684 11.00000 0.02533 0.01560 = 0.03686 -0.00178 0.00245 0.00076 O9 3 0.352601 0.282239 0.347941 11.00000 0.02241 0.02060 = 0.04351 -0.00570 0.00404 0.00198 O10 3 0.618031 0.306424 0.348234 11.00000 0.02302 0.02050 = 0.04724 -0.00921 0.00084 -0.00470 O11 3 0.250383 0.217238 0.229923 11.00000 0.02146 0.02346 = 0.05639 -0.00378 -0.00494 0.00495 O12 3 0.384681 0.255279 0.134479 11.00000 0.03125 0.02417 = 0.04145 0.00846 -0.00807 0.00008 C1 1 0.532821 0.145267 0.529178 11.00000 0.02709 0.02771 = 0.01881 -0.00652 -0.00170 0.00171 C2 1 0.544621 0.132868 0.645762 11.00000 0.06701 0.04007 = 0.03210 -0.00480 -0.01217 0.01254 PART 1 AFIX 13 H1A 2 0.496461 0.107499 0.666601 10.50000 -1.20000 PART 2 AFIX 13 H1B 2 0.513580 0.171394 0.683841 10.50000 -1.20000 PART 0 AFIX 0 C3 1 0.272664 0.079380 0.420897 11.00000 0.04650 0.02981 = 0.03215 -0.00596 0.01337 -0.00550 C4 1 0.259802 0.054084 0.533012 11.00000 0.15997 0.06247 = 0.03804 -0.00230 0.00699 -0.05492 PART 1 AFIX 13 H2A 2 0.234610 0.095292 0.573960 10.50000 -1.20000 PART 2 AFIX 13 H2B 2 0.203531 0.054727 0.538703 10.50000 -1.20000 PART 0 AFIX 0 C5 1 0.401637 0.332212 0.355295 11.00000 0.02473 0.01917 = 0.02190 -0.00164 0.00604 0.00379 C6 1 0.372580 0.410174 0.384480 11.00000 0.03218 0.02358 = 0.05191 -0.00888 0.00692 0.00433 AFIX 13 H3 2 0.337994 0.406566 0.446866 11.00000 -1.20000 AFIX 0 C7 1 0.686015 0.300995 0.320413 11.00000 0.02488 0.01758 = 0.05894 -0.00932 -0.00383 -0.00414 C8 1 0.733632 0.367975 0.351712 11.00000 0.03100 0.03725 = 0.14718 -0.04705 0.01306 -0.01300 PART 1 AFIX 13 H4A 2 0.728854 0.399154 0.286028 10.50000 -1.20000 PART 2 AFIX 13 H4B 2 0.775062 0.344175 0.393842 10.50000 -1.20000 PART 1 AFIX 0 F1A 4 0.544371 0.192009 0.706536 10.50000 0.22709 0.06091 = 0.02589 -0.00941 -0.02566 0.03283 F2A 4 0.594647 0.081131 0.668898 10.50000 0.16242 0.10470 = 0.05739 -0.00141 -0.02440 0.07148 PART 2 F1B 4 0.522902 0.066131 0.680085 10.50000 0.27217 0.10888 = 0.02879 0.01228 -0.03051 -0.01906 F2B 4 0.618112 0.148564 0.666696 10.50000 0.04660 0.14400 = 0.04655 0.02632 -0.01951 -0.01174 PART 1 F3A 4 0.220724 -0.010140 0.543897 10.50000 0.17078 0.09689 = 0.05988 -0.00390 0.03700 -0.06901 F4A 4 0.329372 0.039678 0.575367 10.50000 0.24056 0.21612 = 0.06620 0.05174 0.00518 0.08025 PART 2 F3B 4 0.279700 0.101648 0.604614 10.50000 0.29028 0.08927 = 0.03090 -0.01675 0.04346 -0.08823 F4B 4 0.275864 -0.018476 0.546429 10.50000 0.13493 0.05785 = 0.04485 0.02187 -0.01283 -0.03417 PART 0 F5 4 0.335583 0.436631 0.301940 11.00000 0.20350 0.06408 = 0.15018 -0.02077 -0.07129 0.06961 F6 4 0.427300 0.458026 0.404760 11.00000 0.05730 0.04281 = 0.24016 -0.06004 0.00004 0.00372 F7 4 0.703067 0.413181 0.419405 11.00000 0.07377 0.03648 = 0.05772 -0.01654 -0.00502 -0.01935 PART 1 F8A 4 0.803621 0.356777 0.351639 10.50000 0.04056 0.06227 = 0.16239 -0.03640 -0.01751 -0.01724 PART 2 F8B 4 0.768689 0.397796 0.276207 10.50000 0.12652 0.07076 = 0.10712 -0.02668 0.04059 -0.07216 PART 0 O1S 3 0.285138 0.227827 -0.019081 11.00000 0.09942 0.07602 = 0.11116 0.04638 -0.07904 -0.02740 HKLF 4 REM I-4 REM R1 = 0.0324 for 4312 Fo > 4sig(Fo) and 0.0331 for all 4427 data REM 334 parameters refined using 69 restraints END WGHT 0.0502 9.5456 REM Highest difference peak 0.575, deepest hole -0.473, 1-sigma level 0.086 Q1 1 0.4711 0.1055 0.6809 11.00000 0.05 0.58 Q2 1 0.7753 0.3849 0.3087 11.00000 0.05 0.53 Q3 1 0.7201 0.4193 0.2633 11.00000 0.05 0.49 Q4 1 0.7601 0.3748 0.3187 11.00000 0.05 0.48 Q5 1 0.5907 0.1931 0.6782 11.00000 0.05 0.44 ; data_2 _database_code_depnum_ccdc_archive 'CCDC 903892' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C112 H72 F16 Mn12 O48, (C7 H5 F O2) 2, (C H2 Cl2) 7' _chemical_formula_sum 'C133 H96 Cl14 F18 Mn12 O52' _chemical_formula_weight 4023.68 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.651(3) _cell_length_b 22.259(4) _cell_length_c 22.553(4) _cell_angle_alpha 95.463(2) _cell_angle_beta 106.341(2) _cell_angle_gamma 108.985(2) _cell_volume 7869(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9855 _cell_measurement_theta_min 2.3345 _cell_measurement_theta_max 27.6465 _exptl_crystal_description rod _exptl_crystal_colour black _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4020 _exptl_absorpt_coefficient_mu 1.269 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5305 _exptl_absorpt_correction_T_max 0.9164 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37129 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0635 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 25.12 _reflns_number_total 27357 _reflns_number_gt 19218 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. PLATON/SQUEEZE promgram was used to evaluate the solvent disorder area and remove its contribution to the overall intensity data. See _platon_squeeze_details. A large number of restrains were applied to retain displacement parameteres of atoms in phenyl rings. We tried the isotropic refinement on bad-shaped atoms, however, the anisotropic refinement with severe restrains gave the better model. The following restrains were used: SIMU 0.01 C16 > C21 F2 SIMU 0.01 C51 > C56 F7A F7B SIMU 0.005 C58 > C63 F9 SIMU 0.005 C64 > C70 F11 SIMU 0.01 C71 > C77 F10A F10B SIMU 0.01 C79 > C84 F12A F12B SIMU 0.005 C85 > C91 F13 SIMU 0.01 C93 > C98 F15 SIMU 0.01 C113 > C119 DELU 0.003 O35 C64 F11 C67 ISOR 0.03 $F AFIX 66: C58 > C63, C65 > C70, C86 > C91 Large residual electron density 1.99 remained near C60 at 1.480 A. D-fourier map suggested orientational disordering of a phenyl ring C65 > C70, but acceptable structure could not be obtained because a ring C58 > C63 was too close. We confirmed that SQUEEZE did not concerned this problem. ; _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^)+(0.1116P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27357 _refine_ls_number_parameters 1899 _refine_ls_number_restraints 572 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1816 _refine_ls_wR_factor_gt 0.1686 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.134 _refine_ls_shift/su_max 0.005 _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 0.38425(4) 0.18955(3) 0.19007(3) 0.02027(16) Uani 1 1 d . . . Mn2 Mn 0.46929(4) 0.29933(3) 0.30050(3) 0.01866(16) Uani 1 1 d . . . Mn3 Mn 0.53514(4) 0.29142(4) 0.20052(3) 0.02165(16) Uani 1 1 d . . . Mn4 Mn 0.53187(4) 0.19870(3) 0.28631(3) 0.02059(16) Uani 1 1 d . . . Mn5 Mn 0.30662(4) 0.08372(4) 0.08789(3) 0.02542(17) Uani 1 1 d . . . Mn6 Mn 0.40606(5) 0.21937(4) 0.04726(3) 0.02784(18) Uani 1 1 d . . . Mn7 Mn 0.53097(5) 0.37597(4) 0.11720(3) 0.02766(18) Uani 1 1 d . . . Mn8 Mn 0.55550(4) 0.44602(4) 0.26142(3) 0.02403(17) Uani 1 1 d . . . Mn9 Mn 0.55288(4) 0.40475(3) 0.40276(3) 0.02102(16) Uani 1 1 d . . . Mn10 Mn 0.57501(4) 0.26904(3) 0.44046(3) 0.02206(17) Uani 1 1 d . . . Mn11 Mn 0.52836(4) 0.11342(3) 0.36941(3) 0.02394(17) Uani 1 1 d . . . Mn12 Mn 0.38162(4) 0.04376(4) 0.22873(3) 0.02446(17) Uani 1 1 d . . . O1 O 0.42873(18) 0.28300(15) 0.20979(13) 0.0210(7) Uani 1 1 d . . . O2 O 0.42577(18) 0.20576(15) 0.28050(14) 0.0199(7) Uani 1 1 d . . . O3 O 0.56849(17) 0.29061(14) 0.28928(13) 0.0189(6) Uani 1 1 d . . . O4 O 0.49692(18) 0.19915(15) 0.19742(14) 0.0216(7) Uani 1 1 d . . . O5 O 0.35185(18) 0.09974(15) 0.17647(14) 0.0229(7) Uani 1 1 d . . . O6 O 0.35383(19) 0.17577(16) 0.10161(14) 0.0254(7) Uani 1 1 d . . . O7 O 0.48911(19) 0.28633(16) 0.11428(14) 0.0250(7) Uani 1 1 d . . . O8 O 0.56319(19) 0.38057(15) 0.20564(14) 0.0236(7) Uani 1 1 d . . . O9 O 0.52043(18) 0.38917(14) 0.31373(13) 0.0202(7) Uani 1 1 d . . . O10 O 0.51715(18) 0.31298(15) 0.38797(13) 0.0205(7) Uani 1 1 d . . . O11 O 0.55575(19) 0.20342(15) 0.37268(13) 0.0215(7) Uani 1 1 d . . . O12 O 0.48561(19) 0.10870(15) 0.28120(14) 0.0229(7) Uani 1 1 d . . . O13 O 0.2518(2) -0.00965(17) 0.07758(16) 0.0350(8) Uani 1 1 d . . . O14 O 0.2474(2) 0.06882(17) -0.00205(15) 0.0312(8) Uani 1 1 d . . . O15 O 0.3228(2) 0.15829(19) -0.02899(16) 0.0384(9) Uani 1 1 d . . . O16 O 0.4515(2) 0.2617(2) -0.01461(16) 0.0392(9) Uani 1 1 d . . . O17 O 0.5059(2) 0.36863(19) 0.02694(16) 0.0364(9) Uani 1 1 d . . . O18 O 0.5889(2) 0.46727(18) 0.12114(16) 0.0352(8) Uani 1 1 d . . . O19 O 0.5982(2) 0.51396(17) 0.21700(16) 0.0327(8) Uani 1 1 d . . . O20 O 0.5566(2) 0.51912(16) 0.31659(15) 0.0301(8) Uani 1 1 d . . . O21 O 0.5844(2) 0.49841(16) 0.41436(15) 0.0265(7) Uani 1 1 d . . . O22 O 0.5744(2) 0.41850(16) 0.49364(14) 0.0260(7) Uani 1 1 d . . . O23 O 0.5921(2) 0.32722(16) 0.51725(15) 0.0304(8) Uani 1 1 d . . . O24 O 0.6340(2) 0.22788(16) 0.50149(15) 0.0308(8) Uani 1 1 d . . . O25 O 0.5757(2) 0.12117(16) 0.45945(15) 0.0293(8) Uani 1 1 d . . . O26 O 0.5126(2) 0.02198(16) 0.36309(16) 0.0310(8) Uani 1 1 d . . . O27 O 0.4043(2) -0.02359(16) 0.27244(16) 0.0326(8) Uani 1 1 d . . . O28 O 0.2811(2) -0.02924(17) 0.17584(15) 0.0329(8) Uani 1 1 d . . . O29 O 0.27406(19) 0.18760(16) 0.18783(14) 0.0255(7) Uani 1 1 d . . . O30 O 0.36446(19) 0.30179(15) 0.30761(14) 0.0233(7) Uani 1 1 d . . . O31 O 0.6438(2) 0.29568(17) 0.19579(15) 0.0295(8) Uani 1 1 d . . . O32 O 0.63832(19) 0.19418(16) 0.28663(15) 0.0267(7) Uani 1 1 d . . . O33 O 0.1925(2) 0.10449(17) 0.10484(15) 0.0302(8) Uani 1 1 d . . . O34 O 0.4209(2) 0.07403(17) 0.07547(15) 0.0303(8) Uani 1 1 d . . . O35 O 0.41765(19) 0.38891(15) 0.38844(14) 0.0250(7) Uani 1 1 d U . . O36 O 0.6842(2) 0.41723(16) 0.41454(15) 0.0269(7) Uani 1 1 d . . . O37 O 0.4111(2) 0.38561(18) 0.10964(15) 0.0312(8) Uani 1 1 d . . . O38 O 0.6544(2) 0.36161(17) 0.12594(16) 0.0332(8) Uani 1 1 d . . . O39 O 0.4262(2) 0.42842(16) 0.20876(15) 0.0286(8) Uani 1 1 d . . . O40 O 0.6915(2) 0.47755(18) 0.31700(16) 0.0351(8) Uani 1 1 d . . . O41 O 0.6951(2) 0.32398(17) 0.43750(17) 0.0344(8) Uani 1 1 d . . . O42 O 0.4563(2) 0.21261(16) 0.45654(15) 0.0308(8) Uani 1 1 d . . . O43 O 0.4044(2) 0.09737(16) 0.38113(15) 0.0278(7) Uani 1 1 d . . . O44 O 0.6521(2) 0.13093(17) 0.35783(16) 0.0317(8) Uani 1 1 d . . . O45 O 0.3079(2) 0.06037(16) 0.28403(15) 0.0287(8) Uani 1 1 d . . . O46 O 0.4473(2) 0.01221(18) 0.16838(17) 0.0396(9) Uani 1 1 d . . . O47 O 0.4869(2) 0.16723(19) 0.04963(17) 0.0367(9) Uani 1 1 d . . . O48 O 0.3137(2) 0.26883(18) 0.02997(16) 0.0367(9) Uani 1 1 d . . . O49 O 0.7857(3) 0.4855(3) 0.2349(2) 0.0719(15) Uani 1 1 d . . . O50 O 0.7751(3) 0.4787(2) 0.1341(2) 0.0510(11) Uani 1 1 d . . . H68 H 0.7372 0.4423 0.1295 0.077 Uiso 1 1 calc R . . O51 O 1.0688(2) 0.0783(2) 0.99428(19) 0.0469(10) Uani 1 1 d . . . H69 H 1.1025 0.0938 1.0314 0.070 Uiso 1 1 calc R . . O52 O 1.1407(3) 0.1744(2) 0.9768(2) 0.0520(11) Uani 1 1 d . . . F1A F 0.4235(7) 0.2677(5) -0.2396(4) 0.066(3) Uani 0.40 1 d PU A 1 F1B F 0.5919(6) 0.4621(3) -0.1427(3) 0.089(3) Uani 0.60 1 d PU A 2 F2 F 0.7890(5) 0.7414(3) 0.2452(4) 0.171(3) Uani 1 1 d U . . F3A F 0.6532(7) 0.7209(5) 0.5432(4) 0.064(3) Uani 0.40 1 d PU B 1 F3B F 0.6684(5) 0.7584(3) 0.3556(3) 0.0590(17) Uani 0.60 1 d PU C 2 F4 F 0.6762(3) 0.36301(18) 0.74922(15) 0.0681(12) Uani 1 1 d U . . F5 F 0.7878(3) 0.2371(2) 0.72525(19) 0.0955(16) Uani 1 1 d U . . F6 F 0.5720(3) -0.1663(2) 0.43401(19) 0.0805(13) Uani 1 1 d U . . F7A F 0.1380(9) -0.2631(6) 0.1450(6) 0.115(5) Uani 0.40 1 d PU D 1 F7B F 0.0274(7) -0.2203(4) -0.0532(4) 0.125(4) Uani 0.60 1 d PU D 2 F8A F 0.1836(13) 0.1331(9) -0.2530(6) 0.096(7) Uani 0.25 1 d PU E 1 F8B F 0.0217(3) -0.0590(3) -0.2068(3) 0.0811(18) Uani 0.75 1 d PU F 2 F9 F -0.0946(3) 0.1150(4) 0.1098(3) 0.138(2) Uani 1 1 d U . . F10A F 0.1370(6) 0.4076(7) 0.2013(6) 0.105(4) Uani 0.40 1 d PU G 1 F10B F 0.1222(6) 0.3922(5) -0.0030(5) 0.120(3) Uani 0.60 1 d PU G 2 F11 F 0.1494(5) 0.4039(4) 0.4102(4) 0.174(3) Uani 1 1 d U . . F12A F 0.2112(9) 0.0928(7) 0.5083(7) 0.130(6) Uani 0.40 1 d PU H 1 F12B F 0.0578(7) 0.0929(8) 0.3159(7) 0.193(6) Uani 0.60 1 d PU H 2 F13 F 0.9157(4) 0.3529(4) 0.0842(4) 0.163(3) Uani 1 1 d U . . F14 F 0.9532(4) 0.3174(4) 0.4008(5) 0.213(5) Uani 1 1 d U . . F15 F 0.9500(3) 0.1417(4) 0.3869(3) 0.148(3) Uani 1 1 d U . . F16A F 0.7760(8) 0.1728(8) 0.0792(10) 0.082(5) Uani 0.25 1 d PU I 1 F16B F 0.6236(3) -0.0405(3) 0.0715(2) 0.0661(14) Uani 0.75 1 d PU I 2 F17A F 1.0214(13) 0.7120(10) 0.3198(10) 0.186(9) Uani 0.40 1 d PU J 1 F17B F 0.9508(10) 0.6994(7) 0.1314(9) 0.216(7) Uani 0.60 1 d PU K 2 F18 F 0.9774(4) 0.1516(3) 0.7475(2) 0.111(2) Uani 1 1 d U . . C1 C 0.2630(3) 0.1039(3) -0.0413(2) 0.0335(12) Uani 1 1 d . . . C2 C 0.2077(3) 0.0788(3) -0.1090(2) 0.0380(13) Uani 1 1 d . . . C3 C 0.1392(3) 0.0188(3) -0.1257(3) 0.0448(15) Uani 1 1 d . F . H1 H 0.1285 -0.0061 -0.0950 0.054 Uiso 1 1 calc R . . C4 C 0.0880(4) -0.0027(4) -0.1881(3) 0.0556(18) Uani 1 1 d . . . C5 C 0.1040(6) 0.0368(5) -0.2338(3) 0.078(2) Uani 1 1 d . E . H2 H 0.0670 0.0226 -0.2764 0.094 Uiso 1 1 calc R . . C6 C 0.1713(6) 0.0937(5) -0.2166(3) 0.080(2) Uani 1 1 d . . . C7 C 0.2240(4) 0.1159(4) -0.1530(3) 0.0565(18) Uani 1 1 d . E . H4 H 0.2706 0.1562 -0.1403 0.068 Uiso 1 1 calc R . . C8 C 0.4825(3) 0.3206(3) -0.0170(2) 0.0357(13) Uani 1 1 d . . . C9 C 0.4928(4) 0.3355(3) -0.0780(2) 0.0426(14) Uani 1 1 d . . . C10 C 0.4537(4) 0.2873(4) -0.1327(3) 0.059(2) Uani 1 1 d . A . H5 H 0.4209 0.2445 -0.1312 0.071 Uiso 1 1 calc R . . C11 C 0.4625(5) 0.3015(5) -0.1890(3) 0.074(3) Uani 1 1 d . . . C12 C 0.5078(5) 0.3616(5) -0.1917(3) 0.076(3) Uani 1 1 d . A . H6 H 0.5130 0.3712 -0.2309 0.092 Uiso 1 1 calc R . . C13 C 0.5472(5) 0.4099(4) -0.1379(3) 0.064(2) Uani 1 1 d . . . C14 C 0.5395(4) 0.3978(4) -0.0809(3) 0.0505(16) Uani 1 1 d . A . H7 H 0.5657 0.4315 -0.0442 0.061 Uiso 1 1 calc R . . C15 C 0.6133(3) 0.5160(3) 0.1659(3) 0.0337(12) Uani 1 1 d . . . C16 C 0.6620(4) 0.5807(3) 0.1567(3) 0.0489(15) Uani 1 1 d U . . C17 C 0.6642(5) 0.5894(4) 0.0973(4) 0.0708(19) Uani 1 1 d U . . H8 H 0.6362 0.5535 0.0625 0.085 Uiso 1 1 calc R . . C18 C 0.7074(7) 0.6509(4) 0.0881(5) 0.094(2) Uani 1 1 d U . . H9 H 0.7066 0.6573 0.0469 0.112 Uiso 1 1 calc R . . C19 C 0.7498(7) 0.7006(5) 0.1376(6) 0.105(3) Uani 1 1 d U . . H10 H 0.7791 0.7423 0.1314 0.126 Uiso 1 1 calc R . . C20 C 0.7514(7) 0.6918(4) 0.1995(6) 0.102(3) Uani 1 1 d U . . C21 C 0.7041(5) 0.6325(3) 0.2077(4) 0.0672(18) Uani 1 1 d U . . H11 H 0.7003 0.6272 0.2482 0.081 Uiso 1 1 calc R . . C22 C 0.5800(3) 0.5362(2) 0.3761(2) 0.0237(10) Uani 1 1 d . . . C23 C 0.6065(3) 0.6062(2) 0.4022(2) 0.0267(11) Uani 1 1 d . . . C24 C 0.6235(4) 0.6502(3) 0.3645(3) 0.0380(13) Uani 1 1 d . C . H12 H 0.6166 0.6357 0.3216 0.046 Uiso 1 1 calc R . . C25 C 0.6506(4) 0.7155(3) 0.3892(3) 0.0459(15) Uani 1 1 d . . . C26 C 0.6615(4) 0.7378(3) 0.4507(3) 0.0465(15) Uani 1 1 d . B . H14 H 0.6823 0.7831 0.4676 0.056 Uiso 1 1 calc R . . C27 C 0.6414(4) 0.6928(3) 0.4882(3) 0.0397(13) Uani 1 1 d . . . C28 C 0.6154(3) 0.6280(3) 0.4649(2) 0.0307(11) Uani 1 1 d . B . H15 H 0.6033 0.5977 0.4912 0.037 Uiso 1 1 calc R . . C29 C 0.5906(3) 0.3834(2) 0.5317(2) 0.0228(10) Uani 1 1 d . . . C30 C 0.6097(3) 0.4081(2) 0.5998(2) 0.0269(11) Uani 1 1 d . . . C31 C 0.6051(3) 0.4679(3) 0.6198(2) 0.0327(12) Uani 1 1 d . . . H16 H 0.5886 0.4923 0.5897 0.039 Uiso 1 1 calc R . . C32 C 0.6242(4) 0.4913(3) 0.6828(2) 0.0386(13) Uani 1 1 d . . . H17 H 0.6215 0.5321 0.6963 0.046 Uiso 1 1 calc R . . C33 C 0.6475(4) 0.4558(3) 0.7267(3) 0.0453(15) Uani 1 1 d . . . H18 H 0.6596 0.4712 0.7704 0.054 Uiso 1 1 calc R . . C34 C 0.6526(4) 0.3978(3) 0.7059(3) 0.0452(15) Uani 1 1 d . . . C35 C 0.6341(3) 0.3730(3) 0.6434(2) 0.0358(12) Uani 1 1 d . . . H19 H 0.6380 0.3325 0.6305 0.043 Uiso 1 1 calc R . . C36 C 0.6227(3) 0.1694(2) 0.5044(2) 0.0281(11) Uani 1 1 d . . . C37 C 0.6674(3) 0.1560(3) 0.5645(2) 0.0293(11) Uani 1 1 d . . . C38 C 0.7093(4) 0.2049(3) 0.6180(3) 0.0413(14) Uani 1 1 d . . . H20 H 0.7094 0.2474 0.6166 0.050 Uiso 1 1 calc R . . C39 C 0.7502(4) 0.1913(4) 0.6726(3) 0.0547(17) Uani 1 1 d . . . C40 C 0.7529(5) 0.1326(4) 0.6775(3) 0.067(2) Uani 1 1 d . . . H21 H 0.7827 0.1250 0.7164 0.080 Uiso 1 1 calc R . . C41 C 0.7116(5) 0.0838(4) 0.6251(3) 0.064(2) Uani 1 1 d . . . H22 H 0.7132 0.0419 0.6276 0.077 Uiso 1 1 calc R . . C42 C 0.6674(4) 0.0944(3) 0.5682(3) 0.0436(14) Uani 1 1 d . . . H23 H 0.6376 0.0598 0.5324 0.052 Uiso 1 1 calc R . . C43 C 0.4603(3) -0.0260(2) 0.3192(2) 0.0287(11) Uani 1 1 d . . . C44 C 0.4667(3) -0.0909(2) 0.3246(2) 0.0327(12) Uani 1 1 d . . . C45 C 0.5158(4) -0.0995(3) 0.3792(3) 0.0366(12) Uani 1 1 d . . . H24 H 0.5454 -0.0648 0.4150 0.044 Uiso 1 1 calc R . . C46 C 0.5215(4) -0.1587(3) 0.3811(3) 0.0478(15) Uani 1 1 d . . . C47 C 0.4796(5) -0.2108(3) 0.3308(3) 0.0530(17) Uani 1 1 d . . . H25 H 0.4847 -0.2517 0.3342 0.064 Uiso 1 1 calc R . . C48 C 0.4310(5) -0.2022(3) 0.2763(3) 0.0547(17) Uani 1 1 d . . . H26 H 0.4026 -0.2371 0.2407 0.066 Uiso 1 1 calc R . . C49 C 0.4222(4) -0.1426(3) 0.2721(3) 0.0449(14) Uani 1 1 d . . . H27 H 0.3866 -0.1370 0.2344 0.054 Uiso 1 1 calc R . . C50 C 0.2450(3) -0.0462(2) 0.1170(2) 0.0311(11) Uani 1 1 d . . . C51 C 0.1872(4) -0.1151(3) 0.0923(3) 0.0470(15) Uani 1 1 d U . . C52 C 0.1860(5) -0.1599(3) 0.1323(3) 0.0610(18) Uani 1 1 d U D . H28 H 0.2219 -0.1462 0.1751 0.073 Uiso 1 1 calc R . . C53 C 0.1337(6) -0.2223(4) 0.1095(4) 0.088(3) Uani 1 1 d U . . C54 C 0.0808(7) -0.2433(4) 0.0475(4) 0.106(3) Uani 1 1 d U D . H29 H 0.0467 -0.2880 0.0315 0.127 Uiso 1 1 calc R . . C55 C 0.0778(6) -0.1993(4) 0.0095(4) 0.095(3) Uani 1 1 d U . . C56 C 0.1304(5) -0.1349(3) 0.0297(3) 0.067(2) Uani 1 1 d U D . H30 H 0.1287 -0.1050 0.0025 0.080 Uiso 1 1 calc R . . C57 C 0.2028(3) 0.1517(2) 0.1461(2) 0.0272(11) Uani 1 1 d . . . C58 C 0.1322(3) 0.1723(3) 0.1517(3) 0.0574(15) Uani 1 1 d GU . . C59 C 0.1538(2) 0.2338(2) 0.1869(3) 0.095(2) Uani 1 1 d GU . . H31 H 0.2117 0.2616 0.2054 0.115 Uiso 1 1 calc R . . C60 C 0.0905(4) 0.2546(2) 0.1950(3) 0.119(2) Uani 1 1 d GU . . H32 H 0.1052 0.2966 0.2191 0.142 Uiso 1 1 calc R . . C61 C 0.0057(3) 0.2140(3) 0.1680(3) 0.107(2) Uani 1 1 d GU . . H33 H -0.0376 0.2282 0.1736 0.129 Uiso 1 1 calc R . . C62 C -0.0159(2) 0.1525(3) 0.1328(3) 0.097(2) Uani 1 1 d GU . . C63 C 0.0474(3) 0.1317(2) 0.1246(3) 0.0800(19) Uani 1 1 d GU . . H34 H 0.0327 0.0896 0.1006 0.096 Uiso 1 1 calc R . . C64 C 0.3577(3) 0.3419(2) 0.3496(2) 0.0275(10) Uani 1 1 d U . . C65 C 0.2709(2) 0.3287(2) 0.3508(3) 0.0495(13) Uani 1 1 d GU . . C66 C 0.2497(3) 0.37555(19) 0.3803(3) 0.0626(15) Uani 1 1 d GU . . H35 H 0.2900 0.4187 0.3964 0.075 Uiso 1 1 calc R . . C67 C 0.1696(3) 0.3594(3) 0.3862(3) 0.0925(19) Uani 1 1 d GU . . C68 C 0.1106(3) 0.2963(3) 0.3626(4) 0.134(3) Uani 1 1 d GU . . H36 H 0.0558 0.2852 0.3667 0.161 Uiso 1 1 calc R . . C69 C 0.1318(3) 0.2494(2) 0.3332(4) 0.152(3) Uani 1 1 d GU . . H37 H 0.0915 0.2063 0.3171 0.183 Uiso 1 1 calc R . . C70 C 0.2120(3) 0.2656(2) 0.3273(3) 0.127(2) Uani 1 1 d GU . . H38 H 0.2264 0.2336 0.3072 0.153 Uiso 1 1 calc R . . C71 C 0.3838(3) 0.4036(3) 0.1521(2) 0.0315(11) Uani 1 1 d U . . C72 C 0.2921(4) 0.3955(3) 0.1316(3) 0.0433(13) Uani 1 1 d U . . C73 C 0.2496(4) 0.3902(5) 0.1749(4) 0.080(2) Uani 1 1 d U G . H39 H 0.2778 0.3911 0.2178 0.097 Uiso 1 1 calc R . . C74 C 0.1660(5) 0.3838(6) 0.1548(4) 0.114(3) Uani 1 1 d U . . C75 C 0.1236(5) 0.3843(5) 0.0950(4) 0.100(3) Uani 1 1 d U G . H40 H 0.0663 0.3815 0.0831 0.120 Uiso 1 1 calc R . . C76 C 0.1639(5) 0.3887(5) 0.0540(4) 0.084(2) Uani 1 1 d U . . C77 C 0.2487(4) 0.3956(4) 0.0701(3) 0.0618(17) Uani 1 1 d U G . H41 H 0.2765 0.4004 0.0394 0.074 Uiso 1 1 calc R . . C78 C 0.3306(3) 0.0823(2) 0.3424(2) 0.0268(11) Uani 1 1 d . . . C79 C 0.2641(3) 0.0897(3) 0.3677(3) 0.0501(16) Uani 1 1 d U . . C80 C 0.2696(4) 0.0870(3) 0.4290(3) 0.0623(19) Uani 1 1 d U H . H42 H 0.3181 0.0823 0.4566 0.075 Uiso 1 1 calc R . . C81 C 0.2055(6) 0.0910(5) 0.4516(5) 0.099(3) Uani 1 1 d U . . C82 C 0.1387(6) 0.0989(6) 0.4144(5) 0.135(4) Uani 1 1 d U H . H43 H 0.0954 0.1021 0.4303 0.162 Uiso 1 1 calc R . . C83 C 0.1314(6) 0.1024(7) 0.3522(6) 0.142(3) Uani 1 1 d U . . C84 C 0.1955(4) 0.0979(5) 0.3295(4) 0.103(3) Uani 1 1 d U H . H44 H 0.1910 0.1006 0.2870 0.124 Uiso 1 1 calc R . . C85 C 0.6825(3) 0.3296(3) 0.1620(3) 0.0425(13) Uani 1 1 d U . . C86 C 0.7680(3) 0.3288(3) 0.1701(3) 0.0692(15) Uani 1 1 d GU . . C87 C 0.8028(3) 0.3402(3) 0.1222(2) 0.0867(18) Uani 1 1 d GU . . H45 H 0.7694 0.3441 0.0826 0.104 Uiso 1 1 calc R . . C88 C 0.8865(3) 0.3459(4) 0.1321(3) 0.116(2) Uani 1 1 d GU . . C89 C 0.9353(3) 0.3402(4) 0.1900(4) 0.129(2) Uani 1 1 d GU . . H46 H 0.9925 0.3441 0.1968 0.154 Uiso 1 1 calc R . . C90 C 0.9005(3) 0.3288(4) 0.2379(3) 0.129(2) Uani 1 1 d GU . . H47 H 0.9339 0.3249 0.2774 0.155 Uiso 1 1 calc R . . C91 C 0.8169(3) 0.3231(3) 0.2279(2) 0.102(2) Uani 1 1 d GU . . H48 H 0.7931 0.3153 0.2606 0.122 Uiso 1 1 calc R . . C92 C 0.6754(3) 0.1609(3) 0.3192(2) 0.0304(12) Uani 1 1 d . . . C93 C 0.7547(3) 0.1596(3) 0.3067(3) 0.0389(13) Uani 1 1 d U . . C94 C 0.7619(4) 0.1624(4) 0.2489(3) 0.0687(19) Uani 1 1 d U . . H49 H 0.7204 0.1701 0.2166 0.082 Uiso 1 1 calc R . . C95 C 0.8323(5) 0.1538(5) 0.2380(4) 0.089(2) Uani 1 1 d U . . H50 H 0.8353 0.1517 0.1965 0.107 Uiso 1 1 calc R . . C96 C 0.8949(5) 0.1483(4) 0.2835(4) 0.081(2) Uani 1 1 d U . . H51 H 0.9441 0.1459 0.2757 0.097 Uiso 1 1 calc R . . C97 C 0.8867(4) 0.1462(5) 0.3419(4) 0.078(2) Uani 1 1 d U . . C98 C 0.8176(4) 0.1509(4) 0.3542(3) 0.0616(17) Uani 1 1 d U . . H52 H 0.8124 0.1484 0.3947 0.074 Uiso 1 1 calc R . . C99 C 0.7229(3) 0.3775(3) 0.4236(2) 0.0289(11) Uani 1 1 d . . . C100 C 0.8089(3) 0.3972(3) 0.4173(3) 0.0432(14) Uani 1 1 d . . . C101 C 0.8581(3) 0.4614(3) 0.4233(3) 0.0492(16) Uani 1 1 d . . . H53 H 0.8379 0.4948 0.4317 0.059 Uiso 1 1 calc R . . C102 C 0.9382(4) 0.4762(4) 0.4166(4) 0.077(2) Uani 1 1 d . . . H54 H 0.9715 0.5199 0.4181 0.092 Uiso 1 1 calc R . . C103 C 0.9688(5) 0.4280(5) 0.4080(6) 0.115(4) Uani 1 1 d . . . H55 H 1.0240 0.4381 0.4050 0.138 Uiso 1 1 calc R . . C104 C 0.9203(6) 0.3670(5) 0.4041(6) 0.122(4) Uani 1 1 d . . . C105 C 0.8401(4) 0.3482(4) 0.4065(5) 0.085(3) Uani 1 1 d . . . H56 H 0.8065 0.3036 0.4011 0.103 Uiso 1 1 calc R . . C106 C 0.4837(3) 0.1144(3) 0.0650(2) 0.0340(13) Uani 1 1 d . . . C107 C 0.5602(3) 0.0964(3) 0.0700(2) 0.0373(13) Uani 1 1 d . . . C108 C 0.6350(4) 0.1441(3) 0.0699(3) 0.0560(17) Uani 1 1 d . I . H57 H 0.6385 0.1875 0.0692 0.067 Uiso 1 1 calc R . . C109 C 0.7034(4) 0.1269(4) 0.0708(4) 0.075(2) Uani 1 1 d . . . C110 C 0.7000(4) 0.0637(4) 0.0713(4) 0.071(2) Uani 1 1 d . I . H59 H 0.7474 0.0525 0.0712 0.086 Uiso 1 1 calc R . . C111 C 0.6269(4) 0.0185(3) 0.0719(3) 0.0488(16) Uani 1 1 d . . . C112 C 0.5573(3) 0.0337(3) 0.0719(2) 0.0373(13) Uani 1 1 d . I . H60 H 0.5074 0.0013 0.0731 0.045 Uiso 1 1 calc R . . C113 C 0.8073(4) 0.5080(3) 0.1949(4) 0.0501(15) Uani 1 1 d U . . C114 C 0.8702(3) 0.5742(2) 0.2042(3) 0.080(2) Uani 1 1 d GU . . C115 C 0.8853(4) 0.6002(3) 0.1531(3) 0.116(3) Uani 1 1 d GU K . H61 H 0.8552 0.5754 0.1114 0.139 Uiso 1 1 calc R . . C116 C 0.9444(5) 0.6626(4) 0.1631(4) 0.169(5) Uani 1 1 d GU . . C117 C 0.9884(5) 0.6989(3) 0.2242(5) 0.163(5) Uani 1 1 d GU J . H62 H 1.0289 0.7415 0.2311 0.196 Uiso 1 1 calc R . . C118 C 0.9733(4) 0.6728(3) 0.2753(4) 0.143(4) Uani 1 1 d GU . . C119 C 0.9142(4) 0.6105(3) 0.2652(3) 0.115(3) Uani 1 1 d GU J . H63 H 0.9039 0.5927 0.3001 0.138 Uiso 1 1 calc R . . C120 C 1.0811(3) 0.1225(3) 0.9601(3) 0.0399(13) Uani 1 1 d . . . C121 C 1.0165(3) 0.1012(3) 0.8962(3) 0.0444(14) Uani 1 1 d . . . C122 C 0.9479(3) 0.0413(3) 0.8796(3) 0.0422(14) Uani 1 1 d . . . H64 H 0.9410 0.0154 0.9102 0.051 Uiso 1 1 calc R . . C123 C 0.8908(4) 0.0201(3) 0.8189(3) 0.0490(15) Uani 1 1 d . . . H65 H 0.8445 -0.0203 0.8078 0.059 Uiso 1 1 calc R . . C124 C 0.9009(4) 0.0578(3) 0.7744(3) 0.0576(18) Uani 1 1 d . . . H66 H 0.8624 0.0436 0.7323 0.069 Uiso 1 1 calc R . . C125 C 0.9671(5) 0.1155(4) 0.7921(3) 0.066(2) Uani 1 1 d . . . C126 C 1.0251(4) 0.1390(3) 0.8526(3) 0.0546(17) Uani 1 1 d . . . H67 H 1.0697 0.1804 0.8634 0.065 Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0168(3) 0.0255(4) 0.0204(3) 0.0040(3) 0.0078(3) 0.0090(3) Mn2 0.0172(3) 0.0228(4) 0.0194(3) 0.0061(3) 0.0079(3) 0.0098(3) Mn3 0.0179(3) 0.0282(4) 0.0218(4) 0.0058(3) 0.0102(3) 0.0090(3) Mn4 0.0177(3) 0.0242(4) 0.0228(4) 0.0043(3) 0.0081(3) 0.0104(3) Mn5 0.0234(4) 0.0295(4) 0.0220(4) 0.0020(3) 0.0059(3) 0.0104(3) Mn6 0.0268(4) 0.0379(5) 0.0213(4) 0.0057(3) 0.0122(3) 0.0116(3) Mn7 0.0287(4) 0.0368(5) 0.0241(4) 0.0114(3) 0.0157(3) 0.0131(3) Mn8 0.0273(4) 0.0243(4) 0.0230(4) 0.0086(3) 0.0120(3) 0.0086(3) Mn9 0.0233(4) 0.0225(4) 0.0207(4) 0.0061(3) 0.0095(3) 0.0106(3) Mn10 0.0241(4) 0.0228(4) 0.0207(4) 0.0046(3) 0.0053(3) 0.0122(3) Mn11 0.0249(4) 0.0228(4) 0.0257(4) 0.0051(3) 0.0070(3) 0.0121(3) Mn12 0.0243(4) 0.0240(4) 0.0242(4) 0.0029(3) 0.0066(3) 0.0096(3) O1 0.0168(15) 0.0270(18) 0.0205(16) 0.0054(13) 0.0070(12) 0.0089(14) O2 0.0178(15) 0.0229(17) 0.0230(16) 0.0049(13) 0.0099(13) 0.0102(13) O3 0.0135(14) 0.0224(17) 0.0188(15) 0.0011(12) 0.0047(12) 0.0054(13) O4 0.0153(15) 0.0287(18) 0.0212(16) 0.0004(13) 0.0073(12) 0.0087(14) O5 0.0199(16) 0.0253(18) 0.0228(16) 0.0023(13) 0.0079(13) 0.0074(14) O6 0.0226(16) 0.035(2) 0.0227(16) 0.0050(14) 0.0112(13) 0.0133(15) O7 0.0215(16) 0.034(2) 0.0200(16) 0.0062(14) 0.0104(13) 0.0071(15) O8 0.0223(16) 0.0258(18) 0.0252(16) 0.0065(13) 0.0124(13) 0.0080(14) O9 0.0193(15) 0.0201(17) 0.0204(15) 0.0037(13) 0.0063(13) 0.0068(13) O10 0.0201(16) 0.0247(17) 0.0197(15) 0.0061(13) 0.0074(13) 0.0109(14) O11 0.0231(16) 0.0215(17) 0.0197(16) 0.0005(13) 0.0058(13) 0.0100(14) O12 0.0186(15) 0.0258(18) 0.0230(16) 0.0013(13) 0.0048(13) 0.0094(14) O13 0.034(2) 0.034(2) 0.0305(19) 0.0004(16) 0.0050(16) 0.0100(17) O14 0.0297(18) 0.038(2) 0.0220(17) 0.0012(15) 0.0039(14) 0.0123(16) O15 0.037(2) 0.051(3) 0.0244(18) 0.0035(16) 0.0107(16) 0.0121(19) O16 0.040(2) 0.056(3) 0.0259(19) 0.0089(17) 0.0181(16) 0.016(2) O17 0.038(2) 0.049(2) 0.0236(18) 0.0080(17) 0.0148(16) 0.0136(18) O18 0.042(2) 0.038(2) 0.034(2) 0.0147(17) 0.0203(17) 0.0172(18) O19 0.039(2) 0.030(2) 0.0310(19) 0.0126(15) 0.0172(16) 0.0084(16) O20 0.039(2) 0.0265(19) 0.0258(18) 0.0081(14) 0.0118(15) 0.0121(16) O21 0.0299(18) 0.0241(18) 0.0266(17) 0.0065(14) 0.0107(14) 0.0100(15) O22 0.0339(18) 0.0271(19) 0.0224(17) 0.0067(14) 0.0126(14) 0.0148(15) O23 0.039(2) 0.0258(19) 0.0260(18) 0.0057(14) 0.0056(15) 0.0161(16) O24 0.0325(19) 0.029(2) 0.0284(18) 0.0065(14) 0.0014(15) 0.0153(16) O25 0.0362(19) 0.0235(19) 0.0277(18) 0.0060(15) 0.0071(15) 0.0130(16) O26 0.0345(19) 0.0256(19) 0.0318(19) 0.0059(15) 0.0059(15) 0.0140(16) O27 0.036(2) 0.0237(19) 0.0338(19) 0.0054(15) 0.0047(16) 0.0110(16) O28 0.0347(19) 0.031(2) 0.0294(19) 0.0039(15) 0.0091(16) 0.0088(16) O29 0.0216(17) 0.0307(19) 0.0274(17) 0.0052(14) 0.0118(14) 0.0105(15) O30 0.0233(16) 0.0287(19) 0.0248(16) 0.0085(14) 0.0120(13) 0.0140(14) O31 0.0213(17) 0.035(2) 0.0348(19) 0.0051(15) 0.0123(15) 0.0113(15) O32 0.0195(16) 0.034(2) 0.0311(18) 0.0059(15) 0.0094(14) 0.0143(15) O33 0.0215(17) 0.034(2) 0.0289(18) 0.0035(15) 0.0053(14) 0.0060(15) O34 0.0292(19) 0.039(2) 0.0251(17) 0.0023(15) 0.0090(15) 0.0160(17) O35 0.0264(17) 0.0251(18) 0.0311(18) 0.0097(13) 0.0150(14) 0.0135(14) O36 0.0248(17) 0.0285(19) 0.0271(17) 0.0065(14) 0.0089(14) 0.0089(15) O37 0.0287(18) 0.047(2) 0.0256(18) 0.0122(15) 0.0126(15) 0.0197(17) O38 0.0298(19) 0.036(2) 0.041(2) 0.0093(16) 0.0237(16) 0.0097(17) O39 0.0290(18) 0.034(2) 0.0229(17) 0.0035(14) 0.0072(14) 0.0132(16) O40 0.0230(17) 0.041(2) 0.0343(19) 0.0115(16) 0.0088(15) 0.0022(16) O41 0.0237(18) 0.033(2) 0.046(2) 0.0123(17) 0.0069(16) 0.0123(16) O42 0.0352(19) 0.031(2) 0.0291(18) 0.0066(15) 0.0175(15) 0.0098(16) O43 0.0258(18) 0.0280(19) 0.0295(18) 0.0084(14) 0.0096(15) 0.0088(15) O44 0.0278(18) 0.039(2) 0.0350(19) 0.0106(16) 0.0119(15) 0.0196(16) O45 0.0251(17) 0.035(2) 0.0257(18) 0.0041(15) 0.0087(14) 0.0103(15) O46 0.048(2) 0.042(2) 0.038(2) 0.0033(17) 0.0184(18) 0.0252(19) O47 0.039(2) 0.043(2) 0.037(2) 0.0072(17) 0.0200(17) 0.0196(18) O48 0.038(2) 0.047(2) 0.0312(19) 0.0141(16) 0.0123(16) 0.0201(18) O49 0.060(3) 0.101(4) 0.057(3) 0.015(3) 0.031(3) 0.024(3) O50 0.049(3) 0.044(3) 0.065(3) 0.016(2) 0.034(2) 0.010(2) O51 0.036(2) 0.056(3) 0.042(2) 0.008(2) 0.0083(18) 0.014(2) O52 0.036(2) 0.054(3) 0.055(3) -0.002(2) 0.009(2) 0.012(2) F1A 0.097(7) 0.060(6) 0.016(4) -0.005(4) 0.019(4) 0.003(5) F1B 0.179(8) 0.051(4) 0.065(4) 0.035(3) 0.081(5) 0.038(5) F2 0.202(7) 0.061(4) 0.237(8) -0.006(4) 0.144(6) -0.019(4) F3A 0.084(7) 0.065(6) 0.050(6) 0.007(5) 0.022(5) 0.036(6) F3B 0.104(5) 0.023(3) 0.063(4) 0.025(3) 0.041(4) 0.025(3) F4 0.125(4) 0.053(2) 0.0320(18) 0.0207(16) 0.021(2) 0.042(2) F5 0.119(4) 0.095(4) 0.048(2) 0.003(2) -0.009(2) 0.044(3) F6 0.133(4) 0.083(3) 0.058(2) 0.034(2) 0.033(3) 0.074(3) F7A 0.131(9) 0.058(7) 0.077(7) 0.035(6) -0.020(7) -0.024(7) F7B 0.139(8) 0.081(6) 0.079(5) -0.017(4) -0.001(5) -0.015(5) F8A 0.119(14) 0.087(12) 0.022(7) 0.024(8) -0.004(8) -0.018(10) F8B 0.047(3) 0.096(5) 0.068(4) -0.025(3) 0.004(3) 0.010(3) F9 0.067(3) 0.165(6) 0.160(5) 0.005(4) 0.020(3) 0.038(3) F10A 0.047(6) 0.166(11) 0.108(8) -0.001(8) 0.049(6) 0.037(6) F10B 0.082(5) 0.152(8) 0.104(6) 0.015(6) -0.008(5) 0.053(6) F11 0.128(4) 0.146(5) 0.281(7) -0.002(5) 0.106(5) 0.073(4) F12A 0.113(9) 0.132(10) 0.108(9) -0.034(8) 0.088(7) -0.027(8) F12B 0.083(6) 0.283(13) 0.225(11) -0.025(10) 0.038(7) 0.117(8) F13 0.124(4) 0.209(6) 0.253(6) 0.102(5) 0.159(4) 0.089(4) F14 0.104(5) 0.145(6) 0.438(14) 0.019(7) 0.148(7) 0.069(5) F15 0.077(3) 0.270(8) 0.151(5) 0.090(5) 0.040(3) 0.116(5) F16A 0.016(6) 0.065(10) 0.159(16) 0.018(10) 0.029(8) 0.011(7) F16B 0.079(4) 0.080(4) 0.063(3) 0.013(3) 0.029(3) 0.055(3) F17A 0.149(15) 0.151(15) 0.178(16) -0.063(13) 0.008(12) 0.020(12) F17B 0.186(12) 0.120(10) 0.361(19) 0.153(12) 0.115(12) 0.030(9) F18 0.117(4) 0.103(4) 0.078(3) 0.051(3) -0.001(3) 0.016(3) C1 0.029(3) 0.046(4) 0.027(3) 0.005(2) 0.009(2) 0.018(3) C2 0.032(3) 0.053(4) 0.029(3) 0.003(2) 0.008(2) 0.020(3) C3 0.032(3) 0.067(4) 0.032(3) -0.003(3) 0.006(2) 0.020(3) C4 0.037(3) 0.081(5) 0.039(3) -0.009(3) 0.004(3) 0.023(4) C5 0.088(6) 0.111(7) 0.029(4) 0.001(4) 0.000(4) 0.048(6) C6 0.084(6) 0.102(7) 0.040(4) 0.014(4) 0.004(4) 0.031(5) C7 0.053(4) 0.081(5) 0.037(3) 0.019(3) 0.014(3) 0.027(4) C8 0.021(3) 0.059(4) 0.035(3) 0.021(3) 0.016(2) 0.015(3) C9 0.036(3) 0.073(4) 0.027(3) 0.017(3) 0.018(2) 0.023(3) C10 0.039(3) 0.095(6) 0.026(3) 0.008(3) 0.012(3) 0.004(4) C11 0.049(4) 0.126(7) 0.032(4) 0.032(4) 0.018(3) 0.004(4) C12 0.057(4) 0.147(8) 0.030(4) 0.032(4) 0.022(3) 0.034(5) C13 0.058(4) 0.097(6) 0.042(4) 0.030(4) 0.030(3) 0.018(4) C14 0.047(4) 0.076(5) 0.038(3) 0.023(3) 0.023(3) 0.024(3) C15 0.031(3) 0.042(3) 0.040(3) 0.020(3) 0.017(2) 0.021(3) C16 0.061(3) 0.047(3) 0.076(4) 0.040(3) 0.052(3) 0.035(3) C17 0.103(5) 0.066(4) 0.103(5) 0.062(4) 0.081(4) 0.054(4) C18 0.143(6) 0.073(5) 0.138(6) 0.075(4) 0.115(5) 0.060(4) C19 0.137(6) 0.057(5) 0.182(7) 0.058(5) 0.129(5) 0.041(4) C20 0.122(5) 0.041(4) 0.170(6) 0.025(4) 0.100(5) 0.018(4) C21 0.076(4) 0.033(3) 0.116(5) 0.025(3) 0.066(4) 0.018(3) C22 0.027(2) 0.023(3) 0.027(3) 0.009(2) 0.014(2) 0.011(2) C23 0.025(2) 0.029(3) 0.029(3) 0.009(2) 0.009(2) 0.011(2) C24 0.046(3) 0.030(3) 0.036(3) 0.007(2) 0.013(3) 0.013(3) C25 0.065(4) 0.030(3) 0.049(4) 0.015(3) 0.020(3) 0.022(3) C26 0.049(3) 0.027(3) 0.059(4) 0.001(3) 0.006(3) 0.019(3) C27 0.045(3) 0.035(3) 0.039(3) 0.004(3) 0.008(3) 0.021(3) C28 0.033(3) 0.036(3) 0.027(3) 0.007(2) 0.009(2) 0.018(2) C29 0.016(2) 0.029(3) 0.027(2) 0.009(2) 0.0101(19) 0.008(2) C30 0.026(2) 0.025(3) 0.031(3) 0.007(2) 0.013(2) 0.008(2) C31 0.035(3) 0.037(3) 0.031(3) 0.006(2) 0.012(2) 0.019(2) C32 0.054(3) 0.040(3) 0.031(3) 0.006(2) 0.022(3) 0.023(3) C33 0.071(4) 0.039(4) 0.026(3) 0.003(2) 0.023(3) 0.016(3) C34 0.064(4) 0.048(4) 0.030(3) 0.021(3) 0.018(3) 0.023(3) C35 0.049(3) 0.029(3) 0.029(3) 0.003(2) 0.011(2) 0.016(3) C36 0.031(3) 0.031(3) 0.034(3) 0.013(2) 0.017(2) 0.020(2) C37 0.030(3) 0.036(3) 0.029(3) 0.010(2) 0.009(2) 0.020(2) C38 0.044(3) 0.047(4) 0.037(3) 0.010(3) 0.009(3) 0.025(3) C39 0.067(4) 0.073(5) 0.026(3) 0.005(3) 0.004(3) 0.039(4) C40 0.094(6) 0.100(6) 0.038(4) 0.031(4) 0.021(4) 0.073(5) C41 0.091(5) 0.076(5) 0.055(4) 0.035(4) 0.026(4) 0.062(5) C42 0.059(4) 0.046(4) 0.038(3) 0.014(3) 0.015(3) 0.034(3) C43 0.035(3) 0.021(3) 0.034(3) 0.008(2) 0.015(2) 0.011(2) C44 0.040(3) 0.026(3) 0.038(3) 0.007(2) 0.018(2) 0.015(2) C45 0.048(3) 0.032(3) 0.039(3) 0.009(2) 0.018(3) 0.023(3) C46 0.061(4) 0.051(4) 0.048(4) 0.020(3) 0.019(3) 0.038(3) C47 0.082(5) 0.034(4) 0.064(4) 0.018(3) 0.036(4) 0.035(3) C48 0.078(5) 0.028(3) 0.057(4) 0.006(3) 0.020(4) 0.020(3) C49 0.055(4) 0.029(3) 0.045(3) 0.004(3) 0.009(3) 0.015(3) C50 0.029(3) 0.029(3) 0.032(3) 0.001(2) 0.008(2) 0.010(2) C51 0.060(3) 0.034(3) 0.033(3) -0.002(2) 0.012(3) 0.005(3) C52 0.081(4) 0.038(3) 0.040(3) -0.002(3) 0.007(3) 0.005(3) C53 0.116(5) 0.042(4) 0.064(4) 0.009(3) 0.014(4) -0.010(4) C54 0.143(6) 0.051(4) 0.064(4) -0.002(4) 0.021(5) -0.026(5) C55 0.115(5) 0.051(4) 0.058(4) -0.017(3) 0.003(4) -0.015(4) C56 0.077(4) 0.048(4) 0.044(3) -0.004(3) 0.008(3) -0.001(3) C57 0.018(2) 0.032(3) 0.033(3) 0.013(2) 0.013(2) 0.006(2) C58 0.039(3) 0.076(4) 0.074(4) 0.017(3) 0.023(3) 0.038(3) C59 0.067(3) 0.099(4) 0.113(4) 0.001(4) 0.013(3) 0.042(3) C60 0.080(4) 0.109(5) 0.138(5) -0.004(4) -0.005(4) 0.041(4) C61 0.073(4) 0.107(5) 0.129(5) 0.003(4) 0.011(4) 0.042(4) C62 0.056(3) 0.108(4) 0.112(4) 0.008(4) 0.013(3) 0.027(3) C63 0.056(3) 0.091(4) 0.092(4) 0.014(3) 0.019(3) 0.033(3) C64 0.032(2) 0.032(2) 0.032(2) 0.0153(18) 0.0181(18) 0.0205(18) C65 0.038(2) 0.051(3) 0.070(3) 0.005(2) 0.034(2) 0.017(2) C66 0.046(3) 0.062(3) 0.096(4) 0.010(3) 0.040(3) 0.028(2) C67 0.058(3) 0.089(4) 0.144(4) 0.004(3) 0.063(3) 0.026(3) C68 0.069(4) 0.116(5) 0.206(5) -0.028(4) 0.072(4) 0.012(3) C69 0.070(4) 0.122(5) 0.231(5) -0.038(4) 0.065(4) 0.001(4) C70 0.054(3) 0.096(4) 0.208(5) -0.035(4) 0.060(4) 0.002(3) C71 0.035(3) 0.035(3) 0.034(3) 0.012(2) 0.018(2) 0.018(2) C72 0.037(3) 0.061(3) 0.035(3) -0.002(2) 0.009(2) 0.027(3) C73 0.039(3) 0.142(6) 0.055(4) -0.008(4) 0.021(3) 0.030(4) C74 0.051(4) 0.192(7) 0.077(5) -0.032(5) 0.023(4) 0.034(5) C75 0.046(4) 0.162(7) 0.081(5) -0.026(5) 0.009(4) 0.050(4) C76 0.047(4) 0.116(5) 0.073(4) 0.000(4) -0.012(3) 0.043(4) C77 0.049(3) 0.092(5) 0.046(3) 0.003(3) 0.008(3) 0.038(3) C78 0.028(3) 0.022(3) 0.032(3) 0.007(2) 0.013(2) 0.008(2) C79 0.027(3) 0.068(4) 0.046(3) -0.017(3) 0.013(2) 0.013(3) C80 0.050(3) 0.060(4) 0.059(4) -0.016(3) 0.034(3) -0.008(3) C81 0.062(4) 0.112(6) 0.091(5) -0.038(4) 0.050(4) -0.012(4) C82 0.057(4) 0.186(7) 0.123(6) -0.068(6) 0.048(5) 0.010(5) C83 0.053(4) 0.221(7) 0.126(6) -0.066(6) 0.010(4) 0.061(5) C84 0.042(4) 0.171(7) 0.083(5) -0.043(5) 0.006(3) 0.053(4) C85 0.035(3) 0.050(3) 0.070(3) 0.030(3) 0.042(3) 0.025(2) C86 0.046(3) 0.088(3) 0.119(4) 0.061(3) 0.060(3) 0.044(2) C87 0.066(3) 0.110(4) 0.145(4) 0.066(4) 0.084(3) 0.056(3) C88 0.077(3) 0.149(5) 0.182(5) 0.083(4) 0.095(3) 0.061(3) C89 0.075(4) 0.163(5) 0.195(5) 0.090(5) 0.081(4) 0.059(4) C90 0.073(4) 0.161(5) 0.184(5) 0.087(4) 0.060(4) 0.054(4) C91 0.053(3) 0.133(4) 0.156(5) 0.078(4) 0.055(3) 0.050(3) C92 0.022(2) 0.033(3) 0.034(3) -0.003(2) 0.006(2) 0.013(2) C93 0.023(2) 0.057(3) 0.044(3) 0.006(3) 0.014(2) 0.023(2) C94 0.043(3) 0.116(5) 0.057(4) 0.013(4) 0.022(3) 0.040(3) C95 0.051(4) 0.147(6) 0.080(5) 0.003(4) 0.039(3) 0.042(4) C96 0.045(4) 0.107(5) 0.102(5) -0.002(4) 0.030(4) 0.045(4) C97 0.040(3) 0.115(5) 0.088(5) 0.020(4) 0.012(3) 0.050(3) C98 0.043(3) 0.093(5) 0.060(4) 0.015(3) 0.014(3) 0.041(3) C99 0.027(3) 0.032(3) 0.027(3) 0.003(2) 0.008(2) 0.012(2) C100 0.023(3) 0.051(4) 0.051(4) 0.002(3) 0.012(2) 0.011(3) C101 0.027(3) 0.054(4) 0.062(4) 0.017(3) 0.015(3) 0.006(3) C102 0.026(3) 0.088(6) 0.099(6) 0.029(5) 0.016(4) 0.000(4) C103 0.041(4) 0.095(8) 0.214(13) 0.007(7) 0.064(6) 0.018(5) C104 0.056(5) 0.094(8) 0.227(13) -0.009(8) 0.075(7) 0.028(5) C105 0.036(4) 0.054(5) 0.166(9) -0.003(5) 0.042(5) 0.015(3) C106 0.029(3) 0.048(4) 0.023(3) -0.006(2) 0.008(2) 0.016(3) C107 0.024(3) 0.048(4) 0.033(3) -0.012(2) 0.006(2) 0.013(2) C108 0.035(3) 0.056(4) 0.076(5) 0.002(3) 0.020(3) 0.017(3) C109 0.032(4) 0.071(5) 0.117(7) 0.006(5) 0.018(4) 0.022(4) C110 0.033(4) 0.081(6) 0.096(6) -0.003(4) 0.017(4) 0.028(4) C111 0.046(4) 0.056(4) 0.047(4) -0.007(3) 0.013(3) 0.030(3) C112 0.035(3) 0.048(4) 0.033(3) 0.001(2) 0.015(2) 0.019(3) C113 0.037(3) 0.049(4) 0.074(4) 0.015(3) 0.029(3) 0.019(3) C114 0.052(4) 0.058(4) 0.120(5) 0.003(4) 0.020(4) 0.020(3) C115 0.087(5) 0.064(5) 0.151(7) 0.031(5) 0.017(5) -0.013(4) C116 0.136(7) 0.091(6) 0.202(9) 0.034(6) 0.010(7) -0.019(6) C117 0.116(7) 0.088(7) 0.211(10) -0.003(7) -0.007(7) 0.005(6) C118 0.090(6) 0.084(6) 0.196(9) -0.032(6) -0.010(7) 0.024(5) C119 0.067(5) 0.080(5) 0.159(7) -0.029(5) -0.003(5) 0.029(4) C120 0.024(3) 0.045(4) 0.046(3) 0.004(3) 0.008(2) 0.012(3) C121 0.031(3) 0.050(4) 0.051(4) 0.006(3) 0.011(3) 0.017(3) C122 0.028(3) 0.048(4) 0.052(4) 0.009(3) 0.013(3) 0.017(3) C123 0.032(3) 0.048(4) 0.057(4) 0.000(3) 0.006(3) 0.014(3) C124 0.042(4) 0.062(5) 0.052(4) 0.008(3) -0.006(3) 0.016(3) C125 0.063(5) 0.065(5) 0.062(4) 0.032(4) 0.007(4) 0.022(4) C126 0.038(3) 0.049(4) 0.064(4) 0.017(3) 0.006(3) 0.008(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 O5 1.860(3) . ? Mn1 O6 1.881(3) . ? Mn1 O4 1.887(3) . ? Mn1 O2 1.917(3) . ? Mn1 O29 1.917(3) . ? Mn1 O1 1.925(3) . ? Mn2 O9 1.861(3) . ? Mn2 O10 1.865(3) . ? Mn2 O3 1.905(3) . ? Mn2 O30 1.919(3) . ? Mn2 O1 1.922(3) . ? Mn2 O2 1.928(3) . ? Mn3 O7 1.861(3) . ? Mn3 O8 1.866(3) . ? Mn3 O1 1.899(3) . ? Mn3 O31 1.923(3) . ? Mn3 O3 1.925(3) . ? Mn3 O4 1.929(3) . ? Mn4 O11 1.858(3) . ? Mn4 O12 1.879(3) . ? Mn4 O2 1.899(3) . ? Mn4 O32 1.912(3) . ? Mn4 O3 1.923(3) . ? Mn4 O4 1.927(3) . ? Mn5 O5 1.881(3) . ? Mn5 O6 1.900(3) . ? Mn5 O14 1.942(3) . ? Mn5 O13 1.945(4) . ? Mn5 O34 2.187(3) . ? Mn5 O33 2.329(3) . ? Mn6 O7 1.886(3) . ? Mn6 O6 1.891(3) . ? Mn6 O15 1.949(4) . ? Mn6 O16 1.967(4) . ? Mn6 O47 2.106(4) . ? Mn6 O48 2.217(4) . ? Mn7 O7 1.876(3) . ? Mn7 O8 1.897(3) . ? Mn7 O18 1.935(4) . ? Mn7 O17 1.936(3) . ? Mn7 O37 2.157(3) . ? Mn7 O38 2.261(3) . ? Mn8 O9 1.887(3) . ? Mn8 O8 1.897(3) . ? Mn8 O20 1.943(3) . ? Mn8 O19 1.957(3) . ? Mn8 O39 2.140(3) . ? Mn8 O40 2.206(3) . ? Mn9 O9 1.890(3) . ? Mn9 O10 1.896(3) . ? Mn9 O21 1.945(3) . ? Mn9 O22 1.951(3) . ? Mn9 O36 2.178(3) . ? Mn9 O35 2.219(3) . ? Mn10 O11 1.883(3) . ? Mn10 O10 1.895(3) . ? Mn10 O23 1.948(3) . ? Mn10 O24 1.968(3) . ? Mn10 O41 2.099(4) . ? Mn10 O42 2.215(3) . ? Mn11 O11 1.890(3) . ? Mn11 O12 1.898(3) . ? Mn11 O25 1.933(3) . ? Mn11 O26 1.948(3) . ? Mn11 O44 2.185(3) . ? Mn11 O43 2.196(3) . ? Mn12 O5 1.891(3) . ? Mn12 O12 1.893(3) . ? Mn12 O28 1.943(3) . ? Mn12 O27 1.957(3) . ? Mn12 O45 2.127(3) . ? Mn12 O46 2.219(4) . ? O13 C50 1.266(6) . ? O14 C1 1.264(6) . ? O15 C1 1.264(6) . ? O16 C8 1.257(7) . ? O17 C8 1.255(7) . ? O18 C15 1.275(6) . ? O19 C15 1.255(6) . ? O20 C22 1.266(5) . ? O21 C22 1.266(5) . ? O22 C29 1.251(6) . ? O23 C29 1.272(6) . ? O24 C36 1.261(6) . ? O25 C36 1.269(6) . ? O26 C43 1.272(6) . ? O27 C43 1.245(6) . ? O28 C50 1.258(6) . ? O29 C57 1.281(6) . ? O30 C64 1.297(6) . ? O31 C85 1.297(6) . ? O32 C92 1.290(6) . ? O33 C57 1.265(6) . ? O34 C106 1.276(6) . ? O35 C64 1.251(6) . ? O36 C99 1.280(6) . ? O37 C71 1.273(6) . ? O38 C85 1.238(7) . ? O39 C71 1.249(6) . ? O41 C99 1.239(6) . ? O43 C78 1.261(6) . ? O44 C92 1.228(6) . ? O45 C78 1.260(6) . ? O47 C106 1.247(7) . ? O49 C113 1.170(8) . ? O50 C113 1.333(8) . ? O50 H68 0.8400 . ? O51 C120 1.309(7) . ? O51 H69 0.8400 . ? O52 C120 1.218(7) . ? F1A C11 1.184(10) . ? F1B C13 1.210(9) . ? F2 C20 1.282(11) . ? F3A C27 1.262(10) . ? F3B C25 1.289(8) . ? F4 C34 1.361(6) . ? F5 C39 1.332(7) . ? F6 C46 1.337(7) . ? F7A C53 1.273(13) . ? F7B C55 1.380(11) . ? F8A C6 1.266(17) . ? F8B C4 1.337(8) . ? F9 C62 1.287(6) . ? F10A C74 1.421(13) . ? F10B C76 1.312(11) . ? F11 C67 1.280(7) . ? F12A C81 1.250(15) . ? F12B C83 1.262(13) . ? F13 C88 1.324(7) . ? F14 C104 1.411(11) . ? F15 C97 1.320(8) . ? F16A C109 1.303(15) . ? F16B C111 1.293(8) . ? F17A C118 1.166(17) . ? F17B C116 1.137(13) . ? F18 C125 1.362(8) . ? C1 C2 1.496(7) . ? C2 C7 1.382(8) . ? C2 C3 1.409(8) . ? C3 C4 1.378(8) . ? C3 H1 0.9500 . ? C4 C5 1.445(11) . ? C5 C6 1.355(11) . ? C5 H2 0.9500 . ? C6 C7 1.408(9) . ? C7 H4 0.9500 . ? C8 C9 1.492(7) . ? C9 C14 1.384(9) . ? C9 C10 1.392(9) . ? C10 C11 1.374(8) . ? C10 H5 0.9500 . ? C11 C12 1.335(11) . ? C12 C13 1.379(11) . ? C12 H6 0.9500 . ? C13 C14 1.371(8) . ? C14 H7 0.9500 . ? C15 C16 1.486(8) . ? C16 C17 1.380(9) . ? C16 C21 1.385(10) . ? C17 C18 1.402(10) . ? C17 H8 0.9500 . ? C18 C19 1.337(14) . ? C18 H9 0.9500 . ? C19 C20 1.423(14) . ? C19 H10 0.9500 . ? C20 C21 1.373(10) . ? C21 H11 0.9500 . ? C22 C23 1.479(7) . ? C23 C24 1.373(7) . ? C23 C28 1.400(7) . ? C24 C25 1.376(8) . ? C24 H12 0.9500 . ? C25 C26 1.366(8) . ? C26 C27 1.394(8) . ? C26 H14 0.9500 . ? C27 C28 1.363(7) . ? C28 H15 0.9500 . ? C29 C30 1.483(6) . ? C30 C35 1.376(7) . ? C30 C31 1.400(7) . ? C31 C32 1.371(7) . ? C31 H16 0.9500 . ? C32 C33 1.380(8) . ? C32 H17 0.9500 . ? C33 C34 1.372(8) . ? C33 H18 0.9500 . ? C34 C35 1.368(7) . ? C35 H19 0.9500 . ? C36 C37 1.476(7) . ? C37 C42 1.382(7) . ? C37 C38 1.383(7) . ? C38 C39 1.357(8) . ? C38 H20 0.9500 . ? C39 C40 1.336(10) . ? C40 C41 1.365(10) . ? C40 H21 0.9500 . ? C41 C42 1.386(8) . ? C41 H22 0.9500 . ? C42 H23 0.9500 . ? C43 C44 1.498(7) . ? C44 C45 1.362(7) . ? C44 C49 1.403(8) . ? C45 C46 1.358(8) . ? C45 H24 0.9500 . ? C46 C47 1.378(9) . ? C47 C48 1.358(9) . ? C47 H25 0.9500 . ? C48 C49 1.394(8) . ? C48 H26 0.9500 . ? C49 H27 0.9500 . ? C50 C51 1.483(7) . ? C51 C52 1.406(9) . ? C51 C56 1.410(8) . ? C52 C53 1.345(9) . ? C52 H28 0.9500 . ? C53 C54 1.378(11) . ? C54 C55 1.366(12) . ? C54 H29 0.9500 . ? C55 C56 1.377(10) . ? C56 H30 0.9500 . ? C57 C58 1.491(6) . ? C58 C59 1.3900 . ? C58 C63 1.3900 . ? C59 C60 1.3900 . ? C59 H31 0.9500 . ? C60 C61 1.3900 . ? C60 H32 0.9500 . ? C61 C62 1.3900 . ? C61 H33 0.9500 . ? C62 C63 1.3900 . ? C63 H34 0.9500 . ? C64 C65 1.471(6) . ? C65 C66 1.3900 . ? C65 C70 1.3900 . ? C66 C67 1.3900 . ? C66 H35 0.9500 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C68 H36 0.9500 . ? C69 C70 1.3900 . ? C69 H37 0.9500 . ? C70 H38 0.9500 . ? C71 C72 1.496(7) . ? C72 C73 1.381(9) . ? C72 C77 1.385(8) . ? C73 C74 1.370(11) . ? C73 H39 0.9500 . ? C74 C75 1.348(13) . ? C75 C76 1.310(12) . ? C75 H40 0.9500 . ? C76 C77 1.389(10) . ? C77 H41 0.9500 . ? C78 C79 1.489(7) . ? C79 C84 1.351(10) . ? C79 C80 1.366(9) . ? C80 C81 1.390(10) . ? C80 H42 0.9500 . ? C81 C82 1.314(16) . ? C82 C83 1.384(17) . ? C82 H43 0.9500 . ? C83 C84 1.395(11) . ? C84 H44 0.9500 . ? C85 C86 1.475(6) . ? C86 C87 1.3900 . ? C86 C91 1.3900 . ? C87 C88 1.3900 . ? C87 H45 0.9500 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C89 H46 0.9500 . ? C90 C91 1.3900 . ? C90 H47 0.9500 . ? C91 H48 0.9500 . ? C92 C93 1.514(7) . ? C93 C94 1.349(9) . ? C93 C98 1.388(8) . ? C94 C95 1.400(9) . ? C94 H49 0.9500 . ? C95 C96 1.328(11) . ? C95 H50 0.9500 . ? C96 C97 1.370(11) . ? C96 H51 0.9500 . ? C97 C98 1.357(9) . ? C98 H52 0.9500 . ? C99 C100 1.489(7) . ? C100 C101 1.380(8) . ? C100 C105 1.403(9) . ? C101 C102 1.399(9) . ? C101 H53 0.9500 . ? C102 C103 1.371(12) . ? C102 H54 0.9500 . ? C103 C104 1.326(13) . ? C103 H55 0.9500 . ? C104 C105 1.359(10) . ? C105 H56 0.9500 . ? C106 C107 1.508(7) . ? C107 C112 1.384(8) . ? C107 C108 1.400(8) . ? C108 C109 1.374(9) . ? C108 H57 0.9500 . ? C109 C110 1.390(11) . ? C110 C111 1.359(9) . ? C110 H59 0.9500 . ? C111 C112 1.376(8) . ? C112 H60 0.9500 . ? C113 C114 1.480(8) . ? C114 C115 1.3900 . ? C114 C119 1.3900 . ? C115 C116 1.3900 . ? C115 H61 0.9500 . ? C116 C117 1.3900 . ? C117 C118 1.3900 . ? C117 H62 0.9500 . ? C118 C119 1.3900 . ? C119 H63 0.9500 . ? C120 C121 1.481(8) . ? C121 C126 1.365(9) . ? C121 C122 1.408(8) . ? C122 C123 1.379(8) . ? C122 H64 0.9500 . ? C123 C124 1.382(9) . ? C123 H65 0.9500 . ? C124 C125 1.355(9) . ? C124 H66 0.9500 . ? C125 C126 1.383(9) . ? C126 H67 0.9500 . ? 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 O5 Mn1 O6 83.92(14) . . ? O5 Mn1 O4 90.75(13) . . ? O6 Mn1 O4 90.67(13) . . ? O5 Mn1 O2 96.97(13) . . ? O6 Mn1 O2 174.79(13) . . ? O4 Mn1 O2 84.19(12) . . ? O5 Mn1 O29 93.94(14) . . ? O6 Mn1 O29 92.42(13) . . ? O4 Mn1 O29 174.63(14) . . ? O2 Mn1 O29 92.63(13) . . ? O5 Mn1 O1 174.18(13) . . ? O6 Mn1 O1 99.37(14) . . ? O4 Mn1 O1 84.44(13) . . ? O2 Mn1 O1 79.33(13) . . ? O29 Mn1 O1 90.72(13) . . ? O9 Mn2 O10 83.99(13) . . ? O9 Mn2 O3 89.91(13) . . ? O10 Mn2 O3 91.07(12) . . ? O9 Mn2 O30 93.90(13) . . ? O10 Mn2 O30 91.42(13) . . ? O3 Mn2 O30 175.65(13) . . ? O9 Mn2 O1 96.93(13) . . ? O10 Mn2 O1 174.60(13) . . ? O3 Mn2 O1 83.61(12) . . ? O30 Mn2 O1 93.82(13) . . ? O9 Mn2 O2 172.56(13) . . ? O10 Mn2 O2 99.37(13) . . ? O3 Mn2 O2 83.42(12) . . ? O30 Mn2 O2 92.65(13) . . ? O1 Mn2 O2 79.11(13) . . ? O7 Mn3 O8 84.10(14) . . ? O7 Mn3 O1 89.85(13) . . ? O8 Mn3 O1 90.65(13) . . ? O7 Mn3 O31 93.60(14) . . ? O8 Mn3 O31 92.50(14) . . ? O1 Mn3 O31 175.55(14) . . ? O7 Mn3 O3 172.83(13) . . ? O8 Mn3 O3 99.07(13) . . ? O1 Mn3 O3 83.71(12) . . ? O31 Mn3 O3 92.70(13) . . ? O7 Mn3 O4 96.68(14) . . ? O8 Mn3 O4 174.58(13) . . ? O1 Mn3 O4 83.99(13) . . ? O31 Mn3 O4 92.81(13) . . ? O3 Mn3 O4 79.57(13) . . ? O11 Mn4 O12 84.13(13) . . ? O11 Mn4 O2 89.54(13) . . ? O12 Mn4 O2 91.02(13) . . ? O11 Mn4 O32 94.32(13) . . ? O12 Mn4 O32 91.17(14) . . ? O2 Mn4 O32 175.74(14) . . ? O11 Mn4 O3 96.87(13) . . ? O12 Mn4 O3 174.63(13) . . ? O2 Mn4 O3 83.72(13) . . ? O32 Mn4 O3 94.02(13) . . ? O11 Mn4 O4 172.59(13) . . ? O12 Mn4 O4 98.69(13) . . ? O2 Mn4 O4 83.59(12) . . ? O32 Mn4 O4 92.47(13) . . ? O3 Mn4 O4 79.69(13) . . ? O5 Mn5 O6 82.81(13) . . ? O5 Mn5 O14 172.74(14) . . ? O6 Mn5 O14 96.52(14) . . ? O5 Mn5 O13 95.13(14) . . ? O6 Mn5 O13 175.17(14) . . ? O14 Mn5 O13 84.96(15) . . ? O5 Mn5 O34 93.13(12) . . ? O6 Mn5 O34 92.52(13) . . ? O14 Mn5 O34 94.13(13) . . ? O13 Mn5 O34 91.96(14) . . ? O5 Mn5 O33 85.03(12) . . ? O6 Mn5 O33 82.19(13) . . ? O14 Mn5 O33 87.71(13) . . ? O13 Mn5 O33 93.29(14) . . ? O34 Mn5 O33 174.57(13) . . ? O7 Mn6 O6 92.94(13) . . ? O7 Mn6 O15 172.58(15) . . ? O6 Mn6 O15 93.80(15) . . ? O7 Mn6 O16 91.08(15) . . ? O6 Mn6 O16 175.43(15) . . ? O15 Mn6 O16 82.07(16) . . ? O7 Mn6 O47 92.38(14) . . ? O6 Mn6 O47 95.18(14) . . ? O15 Mn6 O47 90.08(15) . . ? O16 Mn6 O47 86.80(15) . . ? O7 Mn6 O48 94.42(14) . . ? O6 Mn6 O48 89.06(13) . . ? O15 Mn6 O48 82.62(15) . . ? O16 Mn6 O48 88.47(15) . . ? O47 Mn6 O48 171.80(14) . . ? O7 Mn7 O8 82.85(13) . . ? O7 Mn7 O18 172.16(14) . . ? O8 Mn7 O18 96.54(14) . . ? O7 Mn7 O17 95.66(15) . . ? O8 Mn7 O17 175.06(15) . . ? O18 Mn7 O17 84.28(16) . . ? O7 Mn7 O37 93.98(14) . . ? O8 Mn7 O37 94.42(13) . . ? O18 Mn7 O37 93.86(15) . . ? O17 Mn7 O37 90.38(14) . . ? O7 Mn7 O38 83.65(13) . . ? O8 Mn7 O38 84.77(13) . . ? O18 Mn7 O38 88.51(14) . . ? O17 Mn7 O38 90.38(14) . . ? O37 Mn7 O38 177.57(14) . . ? O9 Mn8 O8 93.44(13) . . ? O9 Mn8 O20 91.41(13) . . ? O8 Mn8 O20 174.36(14) . . ? O9 Mn8 O19 172.54(14) . . ? O8 Mn8 O19 93.14(14) . . ? O20 Mn8 O19 81.86(14) . . ? O9 Mn8 O39 90.83(13) . . ? O8 Mn8 O39 94.01(13) . . ? O20 Mn8 O39 88.81(14) . . ? O19 Mn8 O39 92.21(14) . . ? O9 Mn8 O40 93.74(13) . . ? O8 Mn8 O40 91.48(14) . . ? O20 Mn8 O40 85.31(14) . . ? O19 Mn8 O40 82.58(14) . . ? O39 Mn8 O40 172.63(14) . . ? O9 Mn9 O10 82.37(13) . . ? O9 Mn9 O21 95.50(13) . . ? O10 Mn9 O21 177.08(13) . . ? O9 Mn9 O22 174.31(13) . . ? O10 Mn9 O22 96.60(13) . . ? O21 Mn9 O22 85.32(13) . . ? O9 Mn9 O36 93.21(12) . . ? O10 Mn9 O36 92.71(12) . . ? O21 Mn9 O36 89.39(13) . . ? O22 Mn9 O36 92.43(13) . . ? O9 Mn9 O35 85.56(12) . . ? O10 Mn9 O35 85.65(12) . . ? O21 Mn9 O35 92.21(13) . . ? O22 Mn9 O35 88.78(12) . . ? O36 Mn9 O35 178.06(12) . . ? O11 Mn10 O10 93.59(13) . . ? O11 Mn10 O23 171.93(14) . . ? O10 Mn10 O23 92.70(13) . . ? O11 Mn10 O24 91.37(14) . . ? O10 Mn10 O24 174.80(14) . . ? O23 Mn10 O24 82.22(14) . . ? O11 Mn10 O41 92.73(14) . . ? O10 Mn10 O41 94.72(13) . . ? O23 Mn10 O41 91.78(15) . . ? O24 Mn10 O41 86.59(14) . . ? O11 Mn10 O42 91.94(13) . . ? O10 Mn10 O42 90.50(13) . . ? O23 Mn10 O42 82.95(14) . . ? O24 Mn10 O42 87.78(14) . . ? O41 Mn10 O42 172.76(13) . . ? O11 Mn11 O12 82.75(13) . . ? O11 Mn11 O25 95.56(13) . . ? O12 Mn11 O25 177.77(15) . . ? O11 Mn11 O26 172.92(14) . . ? O12 Mn11 O26 95.82(14) . . ? O25 Mn11 O26 85.68(14) . . ? O11 Mn11 O44 84.86(13) . . ? O12 Mn11 O44 86.69(13) . . ? O25 Mn11 O44 91.71(14) . . ? O26 Mn11 O44 88.14(14) . . ? O11 Mn11 O43 94.29(13) . . ? O12 Mn11 O43 93.21(12) . . ? O25 Mn11 O43 88.37(13) . . ? O26 Mn11 O43 92.71(14) . . ? O44 Mn11 O43 179.15(13) . . ? O5 Mn12 O12 93.99(14) . . ? O5 Mn12 O28 90.78(14) . . ? O12 Mn12 O28 173.98(15) . . ? O5 Mn12 O27 172.16(14) . . ? O12 Mn12 O27 92.60(14) . . ? O28 Mn12 O27 82.38(14) . . ? O5 Mn12 O45 91.26(13) . . ? O12 Mn12 O45 95.86(13) . . ? O28 Mn12 O45 87.68(14) . . ? O27 Mn12 O45 92.27(14) . . ? O5 Mn12 O46 92.79(14) . . ? O12 Mn12 O46 90.55(14) . . ? O28 Mn12 O46 85.56(15) . . ? O27 Mn12 O46 82.92(15) . . ? O45 Mn12 O46 172.16(14) . . ? Mn3 O1 Mn2 95.49(13) . . ? Mn3 O1 Mn1 94.67(13) . . ? Mn2 O1 Mn1 100.73(14) . . ? Mn4 O2 Mn1 95.13(13) . . ? Mn4 O2 Mn2 95.41(13) . . ? Mn1 O2 Mn2 100.83(14) . . ? Mn2 O3 Mn4 95.38(13) . . ? Mn2 O3 Mn3 95.21(13) . . ? Mn4 O3 Mn3 100.51(13) . . ? Mn1 O4 Mn4 95.20(13) . . ? Mn1 O4 Mn3 94.92(14) . . ? Mn4 O4 Mn3 100.22(14) . . ? Mn1 O5 Mn5 96.83(15) . . ? Mn1 O5 Mn12 132.19(17) . . ? Mn5 O5 Mn12 128.82(17) . . ? Mn1 O6 Mn6 132.35(18) . . ? Mn1 O6 Mn5 95.45(15) . . ? Mn6 O6 Mn5 122.26(16) . . ? Mn3 O7 Mn7 96.41(14) . . ? Mn3 O7 Mn6 133.39(18) . . ? Mn7 O7 Mn6 128.62(17) . . ? Mn3 O8 Mn7 95.56(14) . . ? Mn3 O8 Mn8 132.64(17) . . ? Mn7 O8 Mn8 121.91(17) . . ? Mn2 O9 Mn8 133.09(16) . . ? Mn2 O9 Mn9 96.29(14) . . ? Mn8 O9 Mn9 128.98(16) . . ? Mn2 O10 Mn10 132.11(17) . . ? Mn2 O10 Mn9 95.92(14) . . ? Mn10 O10 Mn9 122.72(16) . . ? Mn4 O11 Mn10 133.51(17) . . ? Mn4 O11 Mn11 96.20(13) . . ? Mn10 O11 Mn11 128.90(17) . . ? Mn4 O12 Mn12 131.94(17) . . ? Mn4 O12 Mn11 95.24(14) . . ? Mn12 O12 Mn11 122.09(17) . . ? C50 O13 Mn5 132.3(3) . . ? C1 O14 Mn5 129.6(3) . . ? C1 O15 Mn6 136.0(3) . . ? C8 O16 Mn6 131.6(3) . . ? C8 O17 Mn7 131.6(4) . . ? C15 O18 Mn7 129.9(3) . . ? C15 O19 Mn8 136.1(4) . . ? C22 O20 Mn8 132.8(3) . . ? C22 O21 Mn9 132.9(3) . . ? C29 O22 Mn9 130.0(3) . . ? C29 O23 Mn10 136.7(3) . . ? C36 O24 Mn10 132.9(3) . . ? C36 O25 Mn11 132.7(3) . . ? C43 O26 Mn11 128.6(3) . . ? C43 O27 Mn12 136.5(3) . . ? C50 O28 Mn12 132.4(3) . . ? C57 O29 Mn1 126.6(3) . . ? C64 O30 Mn2 125.4(3) . . ? C85 O31 Mn3 124.6(3) . . ? C92 O32 Mn4 124.6(3) . . ? C57 O33 Mn5 122.1(3) . . ? C106 O34 Mn5 131.1(3) . . ? C64 O35 Mn9 122.7(3) . . ? C99 O36 Mn9 131.0(3) . . ? C71 O37 Mn7 130.6(3) . . ? C85 O38 Mn7 123.4(3) . . ? C71 O39 Mn8 131.1(3) . . ? C99 O41 Mn10 132.0(3) . . ? C78 O43 Mn11 133.0(3) . . ? C92 O44 Mn11 123.3(3) . . ? C78 O45 Mn12 129.3(3) . . ? C106 O47 Mn6 131.3(3) . . ? C113 O50 H68 109.5 . . ? C120 O51 H69 109.5 . . ? O15 C1 O14 125.8(5) . . ? O15 C1 C2 116.2(5) . . ? O14 C1 C2 117.9(5) . . ? C7 C2 C3 121.9(5) . . ? C7 C2 C1 119.1(6) . . ? C3 C2 C1 119.0(5) . . ? C4 C3 C2 118.0(6) . . ? C4 C3 H1 121.0 . . ? C2 C3 H1 121.0 . . ? F8B C4 C3 120.7(7) . . ? F8B C4 C5 119.2(6) . . ? C3 C4 C5 120.1(7) . . ? C6 C5 C4 120.6(6) . . ? C6 C5 H2 119.7 . . ? C4 C5 H2 119.7 . . ? F8A C6 C5 123.1(10) . . ? F8A C6 C7 116.6(11) . . ? C5 C6 C7 119.5(7) . . ? C2 C7 C6 119.8(7) . . ? C2 C7 H4 120.1 . . ? C6 C7 H4 120.1 . . ? O17 C8 O16 126.7(5) . . ? O17 C8 C9 116.1(5) . . ? O16 C8 C9 117.2(5) . . ? C14 C9 C10 119.4(5) . . ? C14 C9 C8 120.1(5) . . ? C10 C9 C8 120.4(6) . . ? C11 C10 C9 120.1(7) . . ? C11 C10 H5 119.9 . . ? C9 C10 H5 119.9 . . ? F1A C11 C12 112.6(7) . . ? F1A C11 C10 126.1(9) . . ? C12 C11 C10 120.4(7) . . ? C11 C12 C13 120.2(6) . . ? C11 C12 H6 119.9 . . ? C13 C12 H6 119.9 . . ? F1B C13 C14 121.8(8) . . ? F1B C13 C12 116.9(7) . . ? C14 C13 C12 121.2(8) . . ? C13 C14 C9 118.6(7) . . ? C13 C14 H7 120.7 . . ? C9 C14 H7 120.7 . . ? O19 C15 O18 125.1(5) . . ? O19 C15 C16 117.1(5) . . ? O18 C15 C16 117.7(5) . . ? C17 C16 C21 120.0(6) . . ? C17 C16 C15 120.3(7) . . ? C21 C16 C15 119.7(6) . . ? C16 C17 C18 120.3(9) . . ? C16 C17 H8 119.8 . . ? C18 C17 H8 119.8 . . ? C19 C18 C17 119.6(8) . . ? C19 C18 H9 120.2 . . ? C17 C18 H9 120.2 . . ? C18 C19 C20 120.8(8) . . ? C18 C19 H10 119.6 . . ? C20 C19 H10 119.6 . . ? F2 C20 C21 121.4(10) . . ? F2 C20 C19 118.8(9) . . ? C21 C20 C19 119.3(10) . . ? C20 C21 C16 119.7(8) . . ? C20 C21 H11 120.1 . . ? C16 C21 H11 120.1 . . ? O21 C22 O20 125.0(4) . . ? O21 C22 C23 118.2(4) . . ? O20 C22 C23 116.7(4) . . ? C24 C23 C28 119.8(5) . . ? C24 C23 C22 119.5(4) . . ? C28 C23 C22 120.8(4) . . ? C23 C24 C25 119.6(5) . . ? C23 C24 H12 120.2 . . ? C25 C24 H12 120.2 . . ? F3B C25 C26 117.0(6) . . ? F3B C25 C24 121.5(6) . . ? C26 C25 C24 121.5(5) . . ? C25 C26 C27 118.7(5) . . ? C25 C26 H14 120.6 . . ? C27 C26 H14 120.6 . . ? F3A C27 C28 128.2(7) . . ? F3A C27 C26 111.0(7) . . ? C28 C27 C26 120.7(5) . . ? C27 C28 C23 119.7(5) . . ? C27 C28 H15 120.2 . . ? C23 C28 H15 120.2 . . ? O22 C29 O23 125.6(4) . . ? O22 C29 C30 118.4(4) . . ? O23 C29 C30 116.0(4) . . ? C35 C30 C31 119.9(5) . . ? C35 C30 C29 119.9(5) . . ? C31 C30 C29 120.1(4) . . ? C32 C31 C30 120.1(5) . . ? C32 C31 H16 119.9 . . ? C30 C31 H16 119.9 . . ? C31 C32 C33 120.1(5) . . ? C31 C32 H17 119.9 . . ? C33 C32 H17 119.9 . . ? C34 C33 C32 118.6(5) . . ? C34 C33 H18 120.7 . . ? C32 C33 H18 120.7 . . ? F4 C34 C35 118.6(5) . . ? F4 C34 C33 118.6(5) . . ? C35 C34 C33 122.9(5) . . ? C34 C35 C30 118.4(5) . . ? C34 C35 H19 120.8 . . ? C30 C35 H19 120.8 . . ? O24 C36 O25 124.9(4) . . ? O24 C36 C37 117.8(4) . . ? O25 C36 C37 117.4(4) . . ? C42 C37 C38 119.1(5) . . ? C42 C37 C36 120.6(5) . . ? C38 C37 C36 120.3(5) . . ? C39 C38 C37 119.2(6) . . ? C39 C38 H20 120.4 . . ? C37 C38 H20 120.4 . . ? F5 C39 C40 116.8(6) . . ? F5 C39 C38 120.0(6) . . ? C40 C39 C38 123.2(6) . . ? C39 C40 C41 118.3(6) . . ? C39 C40 H21 120.8 . . ? C41 C40 H21 120.8 . . ? C40 C41 C42 121.2(6) . . ? C40 C41 H22 119.4 . . ? C42 C41 H22 119.4 . . ? C37 C42 C41 119.0(6) . . ? C37 C42 H23 120.5 . . ? C41 C42 H23 120.5 . . ? O27 C43 O26 125.5(4) . . ? O27 C43 C44 117.5(4) . . ? O26 C43 C44 116.9(4) . . ? C45 C44 C49 120.4(5) . . ? C45 C44 C43 120.6(5) . . ? C49 C44 C43 118.9(5) . . ? C46 C45 C44 118.4(5) . . ? C46 C45 H24 120.8 . . ? C44 C45 H24 120.8 . . ? F6 C46 C45 118.3(6) . . ? F6 C46 C47 118.2(5) . . ? C45 C46 C47 123.4(6) . . ? C48 C47 C46 118.1(6) . . ? C48 C47 H25 120.9 . . ? C46 C47 H25 120.9 . . ? C47 C48 C49 120.7(6) . . ? C47 C48 H26 119.7 . . ? C49 C48 H26 119.7 . . ? C48 C49 C44 118.9(6) . . ? C48 C49 H27 120.6 . . ? C44 C49 H27 120.6 . . ? O28 C50 O13 126.0(5) . . ? O28 C50 C51 116.5(5) . . ? O13 C50 C51 117.5(5) . . ? C52 C51 C56 119.9(6) . . ? C52 C51 C50 119.9(5) . . ? C56 C51 C50 120.1(6) . . ? C53 C52 C51 119.6(6) . . ? C53 C52 H28 120.2 . . ? C51 C52 H28 120.2 . . ? F7A C53 C52 118.7(9) . . ? F7A C53 C54 119.9(9) . . ? C52 C53 C54 121.3(8) . . ? C55 C54 C53 119.4(8) . . ? C55 C54 H29 120.3 . . ? C53 C54 H29 120.3 . . ? C54 C55 C56 122.0(8) . . ? C54 C55 F7B 119.8(8) . . ? C56 C55 F7B 117.8(8) . . ? C55 C56 C51 117.6(7) . . ? C55 C56 H30 121.2 . . ? C51 C56 H30 121.2 . . ? O33 C57 O29 124.7(4) . . ? O33 C57 C58 123.4(4) . . ? O29 C57 C58 111.9(4) . . ? C59 C58 C63 120.0 . . ? C59 C58 C57 117.7(4) . . ? C63 C58 C57 122.2(4) . . ? C60 C59 C58 120.0 . . ? C60 C59 H31 120.0 . . ? C58 C59 H31 120.0 . . ? C59 C60 C61 120.0 . . ? C59 C60 H32 120.0 . . ? C61 C60 H32 120.0 . . ? C62 C61 C60 120.0 . . ? C62 C61 H33 120.0 . . ? C60 C61 H33 120.0 . . ? F9 C62 C63 121.1(5) . . ? F9 C62 C61 118.9(5) . . ? C63 C62 C61 120.0 . . ? C62 C63 C58 120.0 . . ? C62 C63 H34 120.0 . . ? C58 C63 H34 120.0 . . ? O35 C64 O30 125.7(4) . . ? O35 C64 C65 119.0(4) . . ? O30 C64 C65 115.2(4) . . ? C66 C65 C70 120.0 . . ? C66 C65 C64 121.6(3) . . ? C70 C65 C64 118.0(3) . . ? C67 C66 C65 120.0 . . ? C67 C66 H35 120.0 . . ? C65 C66 H35 120.0 . . ? F11 C67 C66 119.2(5) . . ? F11 C67 C68 120.7(5) . . ? C66 C67 C68 120.0 . . ? C69 C68 C67 120.0 . . ? C69 C68 H36 120.0 . . ? C67 C68 H36 120.0 . . ? C68 C69 C70 120.0 . . ? C68 C69 H37 120.0 . . ? C70 C69 H37 120.0 . . ? C69 C70 C65 120.0 . . ? C69 C70 H38 120.0 . . ? C65 C70 H38 120.0 . . ? O39 C71 O37 126.6(5) . . ? O39 C71 C72 116.7(4) . . ? O37 C71 C72 116.7(5) . . ? C73 C72 C77 118.3(6) . . ? C73 C72 C71 120.2(5) . . ? C77 C72 C71 121.5(5) . . ? C74 C73 C72 118.7(8) . . ? C74 C73 H39 120.7 . . ? C72 C73 H39 120.7 . . ? C75 C74 C73 123.2(8) . . ? C75 C74 F10A 114.7(10) . . ? C73 C74 F10A 115.6(8) . . ? C76 C75 C74 118.0(7) . . ? C76 C75 H40 121.0 . . ? C74 C75 H40 121.0 . . ? C75 C76 F10B 116.4(8) . . ? C75 C76 C77 122.9(8) . . ? F10B C76 C77 120.5(9) . . ? C72 C77 C76 118.9(7) . . ? C72 C77 H41 120.5 . . ? C76 C77 H41 120.5 . . ? O45 C78 O43 125.4(4) . . ? O45 C78 C79 116.9(4) . . ? O43 C78 C79 117.6(4) . . ? C84 C79 C80 118.6(6) . . ? C84 C79 C78 120.1(6) . . ? C80 C79 C78 121.3(6) . . ? C79 C80 C81 121.1(8) . . ? C79 C80 H42 119.4 . . ? C81 C80 H42 119.4 . . ? F12A C81 C82 117.0(11) . . ? F12A C81 C80 122.5(12) . . ? C82 C81 C80 120.3(9) . . ? C81 C82 C83 120.2(8) . . ? C81 C82 H43 119.9 . . ? C83 C82 H43 119.9 . . ? F12B C83 C82 115.8(11) . . ? F12B C83 C84 122.2(12) . . ? C82 C83 C84 119.4(10) . . ? C79 C84 C83 120.4(10) . . ? C79 C84 H44 119.8 . . ? C83 C84 H44 119.8 . . ? O38 C85 O31 125.9(5) . . ? O38 C85 C86 119.7(5) . . ? O31 C85 C86 114.3(5) . . ? C87 C86 C91 120.0 . . ? C87 C86 C85 120.0(4) . . ? C91 C86 C85 119.6(4) . . ? C88 C87 C86 120.0 . . ? C88 C87 H45 120.0 . . ? C86 C87 H45 120.0 . . ? F13 C88 C87 118.2(5) . . ? F13 C88 C89 121.6(5) . . ? C87 C88 C89 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H46 120.0 . . ? C88 C89 H46 120.0 . . ? C89 C90 C91 120.0 . . ? C89 C90 H47 120.0 . . ? C91 C90 H47 120.0 . . ? C90 C91 C86 120.0 . . ? C90 C91 H48 120.0 . . ? C86 C91 H48 120.0 . . ? O44 C92 O32 126.5(4) . . ? O44 C92 C93 118.7(5) . . ? O32 C92 C93 114.8(5) . . ? C94 C93 C98 120.2(6) . . ? C94 C93 C92 120.6(5) . . ? C98 C93 C92 119.1(5) . . ? C93 C94 C95 118.2(7) . . ? C93 C94 H49 120.9 . . ? C95 C94 H49 120.9 . . ? C96 C95 C94 122.3(8) . . ? C96 C95 H50 118.8 . . ? C94 C95 H50 118.8 . . ? C95 C96 C97 118.3(7) . . ? C95 C96 H51 120.9 . . ? C97 C96 H51 120.9 . . ? F15 C97 C98 120.9(8) . . ? F15 C97 C96 117.5(7) . . ? C98 C97 C96 121.6(7) . . ? C97 C98 C93 119.1(7) . . ? C97 C98 H52 120.4 . . ? C93 C98 H52 120.4 . . ? O41 C99 O36 125.7(5) . . ? O41 C99 C100 116.9(5) . . ? O36 C99 C100 117.5(5) . . ? C101 C100 C105 120.3(6) . . ? C101 C100 C99 121.9(5) . . ? C105 C100 C99 117.8(6) . . ? C100 C101 C102 118.8(7) . . ? C100 C101 H53 120.6 . . ? C102 C101 H53 120.6 . . ? C103 C102 C101 120.2(8) . . ? C103 C102 H54 119.9 . . ? C101 C102 H54 119.9 . . ? C104 C103 C102 119.2(7) . . ? C104 C103 H55 120.4 . . ? C102 C103 H55 120.4 . . ? C103 C104 C105 124.2(9) . . ? C103 C104 F14 120.1(8) . . ? C105 C104 F14 115.6(9) . . ? C104 C105 C100 117.2(8) . . ? C104 C105 H56 121.4 . . ? C100 C105 H56 121.4 . . ? O47 C106 O34 125.7(5) . . ? O47 C106 C107 116.5(5) . . ? O34 C106 C107 117.8(5) . . ? C112 C107 C108 119.4(5) . . ? C112 C107 C106 121.9(5) . . ? C108 C107 C106 118.6(5) . . ? C109 C108 C107 118.8(7) . . ? C109 C108 H57 120.6 . . ? C107 C108 H57 120.6 . . ? F16A C109 C108 118.4(10) . . ? F16A C109 C110 119.1(9) . . ? C108 C109 C110 121.9(7) . . ? C111 C110 C109 118.2(6) . . ? C111 C110 H59 120.9 . . ? C109 C110 H59 120.9 . . ? F16B C111 C110 118.0(6) . . ? F16B C111 C112 120.2(6) . . ? C110 C111 C112 121.9(6) . . ? C111 C112 C107 119.8(6) . . ? C111 C112 H60 120.1 . . ? C107 C112 H60 120.1 . . ? O49 C113 O50 124.3(6) . . ? O49 C113 C114 124.7(7) . . ? O50 C113 C114 111.0(6) . . ? C115 C114 C119 120.0 . . ? C115 C114 C113 121.2(5) . . ? C119 C114 C113 118.8(5) . . ? C114 C115 C116 120.0 . . ? C114 C115 H61 120.0 . . ? C116 C115 H61 120.0 . . ? F17B C116 C117 105.1(12) . . ? F17B C116 C115 131.3(11) . . ? C117 C116 C115 120.0 . . ? C116 C117 C118 120.0 . . ? C116 C117 H62 120.0 . . ? C118 C117 H62 120.0 . . ? F17A C118 C119 134.9(15) . . ? F17A C118 C117 105.0(15) . . ? C119 C118 C117 120.0 . . ? C118 C119 C114 120.0 . . ? C118 C119 H63 120.0 . . ? C114 C119 H63 120.0 . . ? O52 C120 O51 124.8(5) . . ? O52 C120 C121 122.8(6) . . ? O51 C120 C121 112.3(5) . . ? C126 C121 C122 119.8(6) . . ? C126 C121 C120 119.5(6) . . ? C122 C121 C120 120.6(6) . . ? C123 C122 C121 120.2(6) . . ? C123 C122 H64 119.9 . . ? C121 C122 H64 119.9 . . ? C122 C123 C124 119.9(6) . . ? C122 C123 H65 120.0 . . ? C124 C123 H65 120.0 . . ? C125 C124 C123 118.4(6) . . ? C125 C124 H66 120.8 . . ? C123 C124 H66 120.8 . . ? C124 C125 F18 117.9(6) . . ? C124 C125 C126 123.6(6) . . ? F18 C125 C126 118.5(7) . . ? C121 C126 C125 118.0(6) . . ? C121 C126 H67 121.0 . . ? C125 C126 H67 121.0 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.12 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.986 _refine_diff_density_min -1.197 _refine_diff_density_rms 0.106 # SQUEEZE RESULTS loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.023 -0.009 0.491 1907 562 (CH2Cl2)14 _platon_squeeze_details ; The asymmetric unit contained disordered seven CH2Cl2 solvent molecules of crystallization. They were badly disordered and could not be modeled properly, thus PLATON/SQUEEZE promgram was used to evaluate the solvent disorder area and remove its contribution to the overall intensity data. ; _iucr_refine_instructions_details ; TITL P-1 CELL 0.71073 17.6514 22.2591 22.5535 95.4630 106.3410 108.9850 ZERR 2.0 0.0030 0.0038 0.0039 0.0020 0.0020 0.0020 LATT 1 SFAC C H Cl F Mn O UNIT 266 192 28 36 24 104 SIZE 0.23 0.07 0.07 TEMP -173.0 L.S. 4 FMAP 2 PLAN -5 ACTA BOND$H OMIT -10.000000 50.250000 OMIT -2 4 0 OMIT 4 -3 3 OMIT -4 4 4 OMIT -1 3 1 OMIT 2 0 2 OMIT -6 3 5 SIMU 0.01 C16 > C21 F2 SIMU 0.01 C51 > C56 F7A F7B SIMU 0.005 C58 > C63 F9 SIMU 0.005 C64 > C70 F11 SIMU 0.01 C71 > C77 F10A F10B SIMU 0.01 C79 > C84 F12A F12B SIMU 0.005 C85 > C91 F13 SIMU 0.01 C93 > C98 F15 SIMU 0.01 C113 > C119 DELU 0.003 O35 C64 F11 C67 ISOR 0.03 $F WGHT 0.111600 FVAR 1.74790 MN1 5 0.384250 0.189553 0.190070 11.00000 0.01681 0.02549 = 0.02037 0.00404 0.00776 0.00899 MN2 5 0.469288 0.299335 0.300501 11.00000 0.01722 0.02281 = 0.01943 0.00607 0.00791 0.00976 MN3 5 0.535141 0.291417 0.200515 11.00000 0.01794 0.02821 = 0.02180 0.00580 0.01024 0.00903 MN4 5 0.531874 0.198697 0.286313 11.00000 0.01766 0.02422 = 0.02275 0.00433 0.00805 0.01036 MN5 5 0.306623 0.083720 0.087893 11.00000 0.02337 0.02954 = 0.02202 0.00198 0.00593 0.01037 MN6 5 0.406062 0.219373 0.047261 11.00000 0.02676 0.03793 = 0.02133 0.00573 0.01217 0.01162 MN7 5 0.530967 0.375974 0.117201 11.00000 0.02874 0.03677 = 0.02408 0.01140 0.01574 0.01307 MN8 5 0.555503 0.446017 0.261418 11.00000 0.02729 0.02432 = 0.02302 0.00863 0.01199 0.00859 MN9 5 0.552876 0.404753 0.402758 11.00000 0.02332 0.02253 = 0.02075 0.00613 0.00950 0.01060 MN10 5 0.575013 0.269038 0.440464 11.00000 0.02412 0.02278 = 0.02073 0.00465 0.00533 0.01224 MN11 5 0.528361 0.113421 0.369414 11.00000 0.02490 0.02282 = 0.02575 0.00507 0.00696 0.01209 MN12 5 0.381623 0.043759 0.228732 11.00000 0.02433 0.02401 = 0.02420 0.00286 0.00664 0.00965 O1 6 0.428734 0.283000 0.209788 11.00000 0.01684 0.02704 = 0.02046 0.00545 0.00702 0.00892 O2 6 0.425774 0.205761 0.280496 11.00000 0.01785 0.02293 = 0.02304 0.00485 0.00989 0.01024 O3 6 0.568488 0.290609 0.289279 11.00000 0.01351 0.02243 = 0.01876 0.00111 0.00475 0.00537 O4 6 0.496925 0.199151 0.197425 11.00000 0.01533 0.02872 = 0.02117 0.00035 0.00734 0.00871 O5 6 0.351850 0.099743 0.176465 11.00000 0.01994 0.02529 = 0.02279 0.00226 0.00794 0.00741 O6 6 0.353831 0.175769 0.101606 11.00000 0.02262 0.03533 = 0.02272 0.00501 0.01117 0.01333 O7 6 0.489109 0.286328 0.114281 11.00000 0.02146 0.03375 = 0.01998 0.00616 0.01043 0.00705 O8 6 0.563185 0.380568 0.205637 11.00000 0.02228 0.02583 = 0.02516 0.00646 0.01236 0.00802 O9 6 0.520427 0.389172 0.313730 11.00000 0.01934 0.02010 = 0.02040 0.00365 0.00631 0.00680 O10 6 0.517154 0.312978 0.387975 11.00000 0.02011 0.02466 = 0.01972 0.00615 0.00743 0.01094 O11 6 0.555745 0.203417 0.372683 11.00000 0.02308 0.02152 = 0.01967 0.00046 0.00582 0.01000 O12 6 0.485610 0.108703 0.281196 11.00000 0.01858 0.02578 = 0.02298 0.00134 0.00479 0.00936 O13 6 0.251834 -0.009654 0.077575 11.00000 0.03359 0.03400 = 0.03047 0.00041 0.00502 0.00998 O14 6 0.247416 0.068820 -0.002051 11.00000 0.02969 0.03760 = 0.02197 0.00116 0.00389 0.01230 O15 6 0.322796 0.158285 -0.028987 11.00000 0.03650 0.05054 = 0.02439 0.00348 0.01068 0.01210 O16 6 0.451519 0.261731 -0.014611 11.00000 0.03987 0.05566 = 0.02585 0.00888 0.01814 0.01604 O17 6 0.505904 0.368631 0.026943 11.00000 0.03773 0.04904 = 0.02365 0.00796 0.01479 0.01363 O18 6 0.588858 0.467266 0.121140 11.00000 0.04198 0.03784 = 0.03440 0.01469 0.02026 0.01722 O19 6 0.598178 0.513959 0.217001 11.00000 0.03923 0.02964 = 0.03097 0.01255 0.01716 0.00842 O20 6 0.556633 0.519121 0.316590 11.00000 0.03932 0.02650 = 0.02580 0.00813 0.01179 0.01209 O21 6 0.584416 0.498411 0.414361 11.00000 0.02995 0.02414 = 0.02663 0.00652 0.01067 0.01001 O22 6 0.574448 0.418504 0.493636 11.00000 0.03392 0.02710 = 0.02243 0.00675 0.01258 0.01481 O23 6 0.592080 0.327224 0.517255 11.00000 0.03921 0.02584 = 0.02600 0.00574 0.00565 0.01608 O24 6 0.634017 0.227877 0.501493 11.00000 0.03252 0.02892 = 0.02838 0.00649 0.00141 0.01530 O25 6 0.575651 0.121173 0.459452 11.00000 0.03621 0.02350 = 0.02771 0.00604 0.00714 0.01297 O26 6 0.512570 0.021985 0.363094 11.00000 0.03446 0.02556 = 0.03181 0.00590 0.00588 0.01403 O27 6 0.404300 -0.023592 0.272436 11.00000 0.03560 0.02374 = 0.03379 0.00539 0.00468 0.01103 O28 6 0.281079 -0.029238 0.175839 11.00000 0.03466 0.03056 = 0.02937 0.00390 0.00906 0.00883 O29 6 0.274062 0.187596 0.187833 11.00000 0.02158 0.03066 = 0.02740 0.00518 0.01178 0.01053 O30 6 0.364463 0.301793 0.307607 11.00000 0.02329 0.02869 = 0.02476 0.00851 0.01201 0.01395 O31 6 0.643813 0.295678 0.195787 11.00000 0.02131 0.03461 = 0.03480 0.00509 0.01234 0.01129 O32 6 0.638319 0.194184 0.286625 11.00000 0.01950 0.03365 = 0.03106 0.00592 0.00939 0.01425 O33 6 0.192479 0.104489 0.104841 11.00000 0.02146 0.03428 = 0.02885 0.00345 0.00527 0.00603 O34 6 0.420916 0.074031 0.075473 11.00000 0.02919 0.03861 = 0.02505 0.00231 0.00903 0.01602 O35 6 0.417653 0.388915 0.388441 11.00000 0.02638 0.02510 = 0.03114 0.00971 0.01504 0.01355 O36 6 0.684221 0.417234 0.414542 11.00000 0.02480 0.02848 = 0.02710 0.00647 0.00891 0.00889 O37 6 0.411074 0.385614 0.109643 11.00000 0.02870 0.04718 = 0.02562 0.01217 0.01264 0.01969 O38 6 0.654422 0.361613 0.125938 11.00000 0.02981 0.03564 = 0.04054 0.00927 0.02367 0.00971 O39 6 0.426174 0.428421 0.208765 11.00000 0.02899 0.03385 = 0.02289 0.00352 0.00721 0.01317 O40 6 0.691466 0.477548 0.317003 11.00000 0.02299 0.04092 = 0.03429 0.01148 0.00881 0.00224 O41 6 0.695139 0.323983 0.437504 11.00000 0.02370 0.03277 = 0.04588 0.01233 0.00686 0.01228 O42 6 0.456259 0.212614 0.456545 11.00000 0.03517 0.03087 = 0.02912 0.00662 0.01755 0.00975 O43 6 0.404379 0.097368 0.381128 11.00000 0.02576 0.02804 = 0.02946 0.00841 0.00955 0.00881 O44 6 0.652069 0.130925 0.357825 11.00000 0.02780 0.03940 = 0.03503 0.01059 0.01190 0.01956 O45 6 0.307902 0.060368 0.284027 11.00000 0.02512 0.03458 = 0.02573 0.00413 0.00871 0.01035 O46 6 0.447282 0.012210 0.168384 11.00000 0.04751 0.04203 = 0.03790 0.00328 0.01843 0.02523 O47 6 0.486933 0.167233 0.049631 11.00000 0.03861 0.04309 = 0.03667 0.00719 0.01996 0.01958 O48 6 0.313713 0.268833 0.029971 11.00000 0.03755 0.04689 = 0.03116 0.01406 0.01227 0.02007 O49 6 0.785654 0.485488 0.234901 11.00000 0.06049 0.10124 = 0.05690 0.01477 0.03119 0.02384 O50 6 0.775069 0.478680 0.134130 11.00000 0.04938 0.04435 = 0.06502 0.01633 0.03409 0.01013 AFIX 147 H68 2 0.737156 0.442341 0.129522 11.00000 -1.50000 AFIX 0 O51 6 1.068839 0.078265 0.994282 11.00000 0.03632 0.05648 = 0.04158 0.00815 0.00826 0.01352 AFIX 147 H69 2 1.102519 0.093820 1.031423 11.00000 -1.50000 AFIX 0 O52 6 1.140741 0.174357 0.976755 11.00000 0.03636 0.05433 = 0.05464 -0.00154 0.00869 0.01227 PART 1 F1A 4 0.423481 0.267685 -0.239602 10.40000 0.09659 0.06013 = 0.01650 -0.00459 0.01895 0.00261 PART 2 F1B 4 0.591934 0.462120 -0.142714 10.60000 0.17945 0.05121 = 0.06548 0.03511 0.08129 0.03799 PART 0 F2 4 0.788998 0.741366 0.245243 11.00000 0.20198 0.06060 = 0.23705 -0.00606 0.14444 -0.01936 PART 1 F3A 4 0.653204 0.720891 0.543204 10.40000 0.08419 0.06501 = 0.04978 0.00738 0.02201 0.03622 PART 2 F3B 4 0.668394 0.758441 0.355608 10.60000 0.10412 0.02298 = 0.06335 0.02508 0.04062 0.02519 PART 0 F4 4 0.676211 0.363008 0.749224 11.00000 0.12550 0.05330 = 0.03196 0.02073 0.02072 0.04238 F5 4 0.787831 0.237079 0.725251 11.00000 0.11936 0.09483 = 0.04790 0.00350 -0.00948 0.04351 F6 4 0.571995 -0.166329 0.434006 11.00000 0.13336 0.08293 = 0.05763 0.03411 0.03314 0.07431 PART 1 F7A 4 0.137953 -0.263065 0.145016 10.40000 0.13072 0.05832 = 0.07674 0.03451 -0.02005 -0.02448 PART 2 F7B 4 0.027414 -0.220281 -0.053205 10.60000 0.13864 0.08078 = 0.07868 -0.01710 -0.00094 -0.01485 PART 1 F8A 4 0.183566 0.133090 -0.252994 10.25000 0.11942 0.08666 = 0.02205 0.02404 -0.00394 -0.01755 PART 2 F8B 4 0.021676 -0.058973 -0.206770 10.75000 0.04737 0.09565 = 0.06822 -0.02472 0.00433 0.00993 PART 0 F9 4 -0.094630 0.114955 0.109788 11.00000 0.06665 0.16474 = 0.16049 0.00474 0.02026 0.03828 PART 1 F10A 4 0.136956 0.407597 0.201329 10.40000 0.04742 0.16581 = 0.10828 -0.00060 0.04942 0.03684 PART 2 F10B 4 0.122211 0.392171 -0.002967 10.60000 0.08176 0.15247 = 0.10400 0.01501 -0.00849 0.05314 PART 0 F11 4 0.149402 0.403921 0.410168 11.00000 0.12836 0.14605 = 0.28066 -0.00235 0.10575 0.07256 PART 1 F12A 4 0.211172 0.092836 0.508316 10.40000 0.11306 0.13201 = 0.10845 -0.03420 0.08762 -0.02651 PART 2 F12B 4 0.057827 0.092926 0.315888 10.60000 0.08261 0.28328 = 0.22508 -0.02475 0.03769 0.11652 PART 0 F13 4 0.915734 0.352884 0.084216 11.00000 0.12439 0.20912 = 0.25286 0.10206 0.15899 0.08935 F14 4 0.953216 0.317355 0.400796 11.00000 0.10437 0.14507 = 0.43758 0.01886 0.14802 0.06942 F15 4 0.950026 0.141662 0.386901 11.00000 0.07694 0.27036 = 0.15055 0.08965 0.03954 0.11649 PART 1 F16A 4 0.776035 0.172837 0.079233 10.25000 0.01629 0.06516 = 0.15939 0.01796 0.02948 0.01105 PART 2 F16B 4 0.623601 -0.040467 0.071464 10.75000 0.07862 0.08034 = 0.06320 0.01299 0.02947 0.05487 PART 1 F17A 4 1.021401 0.712002 0.319752 10.40000 0.14867 0.15143 = 0.17774 -0.06316 0.00790 0.01979 PART 2 F17B 4 0.950816 0.699355 0.131384 10.60000 0.18605 0.11986 = 0.36143 0.15302 0.11490 0.02998 PART 0 F18 4 0.977377 0.151613 0.747465 11.00000 0.11701 0.10313 = 0.07802 0.05107 -0.00145 0.01582 C1 1 0.262960 0.103914 -0.041319 11.00000 0.02939 0.04616 = 0.02740 0.00493 0.00862 0.01843 C2 1 0.207744 0.078793 -0.108975 11.00000 0.03226 0.05299 = 0.02929 0.00262 0.00774 0.02026 C3 1 0.139163 0.018791 -0.125721 11.00000 0.03159 0.06651 = 0.03233 -0.00251 0.00637 0.02026 AFIX 43 H1 2 0.128529 -0.006101 -0.094956 11.00000 -1.20000 AFIX 0 C4 1 0.087995 -0.002661 -0.188112 11.00000 0.03700 0.08136 = 0.03889 -0.00918 0.00390 0.02305 C5 1 0.104028 0.036759 -0.233850 11.00000 0.08811 0.11086 = 0.02948 0.00059 -0.00021 0.04844 AFIX 43 H2 2 0.067040 0.022608 -0.276400 11.00000 -1.20000 AFIX 0 C6 1 0.171344 0.093724 -0.216588 11.00000 0.08413 0.10190 = 0.03958 0.01431 0.00371 0.03095 C7 1 0.224027 0.115858 -0.152960 11.00000 0.05347 0.08137 = 0.03736 0.01924 0.01395 0.02741 AFIX 43 H4 2 0.270646 0.156173 -0.140308 11.00000 -1.20000 AFIX 0 C8 1 0.482472 0.320577 -0.016959 11.00000 0.02102 0.05890 = 0.03467 0.02119 0.01630 0.01508 C9 1 0.492753 0.335457 -0.077998 11.00000 0.03589 0.07270 = 0.02746 0.01709 0.01757 0.02254 C10 1 0.453683 0.287280 -0.132738 11.00000 0.03931 0.09525 = 0.02582 0.00819 0.01216 0.00430 AFIX 43 H5 2 0.420888 0.244477 -0.131221 11.00000 -1.20000 AFIX 0 C11 1 0.462468 0.301525 -0.188967 11.00000 0.04926 0.12629 = 0.03154 0.03152 0.01801 0.00399 C12 1 0.507825 0.361627 -0.191697 11.00000 0.05682 0.14709 = 0.03030 0.03162 0.02227 0.03377 AFIX 43 H6 2 0.512990 0.371209 -0.230861 11.00000 -1.20000 AFIX 0 C13 1 0.547219 0.409867 -0.137865 11.00000 0.05835 0.09680 = 0.04160 0.02982 0.03015 0.01797 C14 1 0.539510 0.397803 -0.080917 11.00000 0.04730 0.07563 = 0.03807 0.02343 0.02295 0.02401 AFIX 43 H7 2 0.565721 0.431543 -0.044244 11.00000 -1.20000 AFIX 0 C15 1 0.613324 0.515998 0.165931 11.00000 0.03139 0.04183 = 0.03960 0.02024 0.01676 0.02086 C16 1 0.661987 0.580660 0.156661 11.00000 0.06145 0.04665 = 0.07604 0.03968 0.05244 0.03471 C17 1 0.664162 0.589389 0.097305 11.00000 0.10309 0.06598 = 0.10308 0.06197 0.08132 0.05449 AFIX 43 H8 2 0.636215 0.553521 0.062538 11.00000 -1.20000 AFIX 0 C18 1 0.707406 0.650921 0.088053 11.00000 0.14340 0.07343 = 0.13805 0.07509 0.11501 0.06050 AFIX 43 H9 2 0.706600 0.657262 0.046850 11.00000 -1.20000 AFIX 0 C19 1 0.749772 0.700601 0.137585 11.00000 0.13693 0.05709 = 0.18230 0.05845 0.12860 0.04071 AFIX 43 H10 2 0.779127 0.742296 0.131354 11.00000 -1.20000 AFIX 0 C20 1 0.751423 0.691771 0.199533 11.00000 0.12170 0.04083 = 0.16982 0.02467 0.10042 0.01789 C21 1 0.704132 0.632536 0.207708 11.00000 0.07625 0.03297 = 0.11572 0.02491 0.06568 0.01825 AFIX 43 H11 2 0.700342 0.627167 0.248195 11.00000 -1.20000 AFIX 0 C22 1 0.580024 0.536208 0.376060 11.00000 0.02659 0.02270 = 0.02738 0.00907 0.01411 0.01064 C23 1 0.606494 0.606191 0.402165 11.00000 0.02477 0.02853 = 0.02879 0.00874 0.00915 0.01130 C24 1 0.623496 0.650230 0.364462 11.00000 0.04638 0.02968 = 0.03625 0.00700 0.01273 0.01260 AFIX 43 H12 2 0.616624 0.635741 0.321598 11.00000 -1.20000 AFIX 0 C25 1 0.650563 0.715513 0.389171 11.00000 0.06517 0.02954 = 0.04886 0.01513 0.01955 0.02224 C26 1 0.661466 0.737802 0.450700 11.00000 0.04854 0.02675 = 0.05860 0.00130 0.00579 0.01908 AFIX 43 H14 2 0.682311 0.783067 0.467589 11.00000 -1.20000 AFIX 0 C27 1 0.641406 0.692827 0.488240 11.00000 0.04474 0.03494 = 0.03937 0.00423 0.00757 0.02085 C28 1 0.615374 0.627982 0.464946 11.00000 0.03252 0.03629 = 0.02697 0.00720 0.00856 0.01822 AFIX 43 H15 2 0.603320 0.597735 0.491192 11.00000 -1.20000 AFIX 0 C29 1 0.590632 0.383380 0.531702 11.00000 0.01583 0.02852 = 0.02687 0.00888 0.01014 0.00841 C30 1 0.609660 0.408109 0.599755 11.00000 0.02572 0.02544 = 0.03086 0.00734 0.01282 0.00791 C31 1 0.605054 0.467926 0.619796 11.00000 0.03503 0.03672 = 0.03118 0.00633 0.01184 0.01863 AFIX 43 H16 2 0.588620 0.492329 0.589679 11.00000 -1.20000 AFIX 0 C32 1 0.624223 0.491343 0.682816 11.00000 0.05406 0.03987 = 0.03127 0.00571 0.02177 0.02322 AFIX 43 H17 2 0.621494 0.532111 0.696305 11.00000 -1.20000 AFIX 0 C33 1 0.647471 0.455823 0.726691 11.00000 0.07120 0.03868 = 0.02646 0.00268 0.02278 0.01641 AFIX 43 H18 2 0.659647 0.471224 0.770363 11.00000 -1.20000 AFIX 0 C34 1 0.652619 0.397805 0.705886 11.00000 0.06405 0.04818 = 0.02990 0.02127 0.01842 0.02291 C35 1 0.634094 0.373007 0.643438 11.00000 0.04917 0.02874 = 0.02915 0.00345 0.01124 0.01616 AFIX 43 H19 2 0.637999 0.332543 0.630533 11.00000 -1.20000 AFIX 0 C36 1 0.622687 0.169449 0.504431 11.00000 0.03096 0.03079 = 0.03437 0.01258 0.01690 0.01974 C37 1 0.667416 0.156011 0.564501 11.00000 0.02961 0.03581 = 0.02905 0.01018 0.00882 0.02026 C38 1 0.709274 0.204868 0.618043 11.00000 0.04374 0.04685 = 0.03685 0.00988 0.00857 0.02505 AFIX 43 H20 2 0.709353 0.247407 0.616632 11.00000 -1.20000 AFIX 0 C39 1 0.750231 0.191311 0.672616 11.00000 0.06688 0.07251 = 0.02574 0.00500 0.00356 0.03854 C40 1 0.752862 0.132615 0.677453 11.00000 0.09373 0.10020 = 0.03824 0.03133 0.02139 0.07286 AFIX 43 H21 2 0.782701 0.125031 0.716378 11.00000 -1.20000 AFIX 0 C41 1 0.711601 0.083816 0.625065 11.00000 0.09079 0.07628 = 0.05494 0.03513 0.02649 0.06155 AFIX 43 H22 2 0.713201 0.041865 0.627605 11.00000 -1.20000 AFIX 0 C42 1 0.667410 0.094381 0.568228 11.00000 0.05853 0.04610 = 0.03798 0.01400 0.01523 0.03360 AFIX 43 H23 2 0.637560 0.059782 0.532365 11.00000 -1.20000 AFIX 0 C43 1 0.460290 -0.026022 0.319174 11.00000 0.03472 0.02058 = 0.03388 0.00803 0.01491 0.01058 C44 1 0.466693 -0.090877 0.324563 11.00000 0.03953 0.02621 = 0.03818 0.00680 0.01803 0.01492 C45 1 0.515810 -0.099451 0.379152 11.00000 0.04804 0.03178 = 0.03919 0.00935 0.01806 0.02290 AFIX 43 H24 2 0.545417 -0.064813 0.414995 11.00000 -1.20000 AFIX 0 C46 1 0.521456 -0.158662 0.381130 11.00000 0.06062 0.05114 = 0.04811 0.02005 0.01938 0.03779 C47 1 0.479637 -0.210812 0.330828 11.00000 0.08206 0.03374 = 0.06369 0.01849 0.03605 0.03474 AFIX 43 H25 2 0.484719 -0.251651 0.334191 11.00000 -1.20000 AFIX 0 C48 1 0.430981 -0.202175 0.276344 11.00000 0.07759 0.02756 = 0.05739 0.00591 0.02000 0.02024 AFIX 43 H26 2 0.402638 -0.237115 0.240715 11.00000 -1.20000 AFIX 0 C49 1 0.422179 -0.142576 0.272135 11.00000 0.05454 0.02930 = 0.04488 0.00354 0.00908 0.01515 AFIX 43 H27 2 0.386642 -0.137045 0.234408 11.00000 -1.20000 AFIX 0 C50 1 0.245001 -0.046231 0.117009 11.00000 0.02917 0.02888 = 0.03191 0.00143 0.00778 0.00993 C51 1 0.187158 -0.115070 0.092313 11.00000 0.05996 0.03392 = 0.03301 -0.00198 0.01202 0.00489 C52 1 0.185962 -0.159897 0.132257 11.00000 0.08106 0.03756 = 0.04012 -0.00208 0.00688 0.00521 AFIX 43 H28 2 0.221908 -0.146190 0.175107 11.00000 -1.20000 AFIX 0 C53 1 0.133650 -0.222297 0.109476 11.00000 0.11570 0.04187 = 0.06448 0.00939 0.01415 -0.01042 C54 1 0.080753 -0.243326 0.047542 11.00000 0.14273 0.05115 = 0.06421 -0.00228 0.02139 -0.02577 AFIX 43 H29 2 0.046663 -0.288023 0.031453 11.00000 -1.20000 AFIX 0 C55 1 0.077764 -0.199327 0.009479 11.00000 0.11531 0.05122 = 0.05762 -0.01740 0.00270 -0.01544 C56 1 0.130446 -0.134948 0.029704 11.00000 0.07719 0.04772 = 0.04439 -0.00431 0.00821 -0.00130 AFIX 43 H30 2 0.128657 -0.105017 0.002481 11.00000 -1.20000 AFIX 0 C57 1 0.202783 0.151734 0.146149 11.00000 0.01795 0.03230 = 0.03344 0.01269 0.01348 0.00621 AFIX 66 C58 1 0.132237 0.172330 0.151682 11.00000 0.03919 0.07579 = 0.07391 0.01717 0.02338 0.03775 C59 1 0.153775 0.233807 0.186878 11.00000 0.06723 0.09914 = 0.11333 0.00115 0.01328 0.04233 AFIX 43 H31 2 0.211744 0.261600 0.205359 11.00000 -1.20000 AFIX 65 C60 1 0.090496 0.254619 0.195033 11.00000 0.07957 0.10918 = 0.13818 -0.00354 -0.00457 0.04086 AFIX 43 H32 2 0.105216 0.296635 0.219088 11.00000 -1.20000 AFIX 65 C61 1 0.005678 0.213953 0.167992 11.00000 0.07344 0.10694 = 0.12878 0.00337 0.01137 0.04192 AFIX 43 H33 2 -0.037570 0.228178 0.173566 11.00000 -1.20000 AFIX 65 C62 1 -0.015861 0.152476 0.132796 11.00000 0.05639 0.10768 = 0.11184 0.00808 0.01322 0.02724 C63 1 0.047418 0.131664 0.124641 11.00000 0.05574 0.09145 = 0.09204 0.01398 0.01875 0.03261 AFIX 43 H34 2 0.032697 0.089647 0.100586 11.00000 -1.20000 AFIX 0 C64 1 0.357660 0.341893 0.349649 11.00000 0.03196 0.03221 = 0.03219 0.01532 0.01813 0.02050 AFIX 66 C65 1 0.270900 0.328672 0.350836 11.00000 0.03752 0.05052 = 0.06979 0.00455 0.03371 0.01682 C66 1 0.249702 0.375554 0.380285 11.00000 0.04557 0.06202 = 0.09597 0.01038 0.03957 0.02773 AFIX 43 H35 2 0.289985 0.418658 0.396377 11.00000 -1.20000 AFIX 65 C67 1 0.169563 0.359367 0.386190 11.00000 0.05838 0.08910 = 0.14404 0.00364 0.06259 0.02604 C68 1 0.110621 0.296298 0.362645 11.00000 0.06882 0.11557 = 0.20640 -0.02825 0.07237 0.01221 AFIX 43 H36 2 0.055849 0.285235 0.366681 11.00000 -1.20000 AFIX 65 C69 1 0.131819 0.249415 0.333196 11.00000 0.06983 0.12183 = 0.23139 -0.03847 0.06501 0.00082 AFIX 43 H37 2 0.091535 0.206311 0.317105 11.00000 -1.20000 AFIX 65 C70 1 0.211958 0.265601 0.327291 11.00000 0.05356 0.09581 = 0.20847 -0.03490 0.05972 0.00234 AFIX 43 H38 2 0.226445 0.233559 0.307164 11.00000 -1.20000 AFIX 0 C71 1 0.383789 0.403615 0.152054 11.00000 0.03467 0.03495 = 0.03446 0.01236 0.01812 0.01803 C72 1 0.292100 0.395471 0.131601 11.00000 0.03700 0.06069 = 0.03491 -0.00171 0.00903 0.02706 C73 1 0.249586 0.390225 0.174911 11.00000 0.03853 0.14241 = 0.05544 -0.00817 0.02079 0.03046 AFIX 43 H39 2 0.277761 0.391086 0.217788 11.00000 -1.20000 AFIX 0 C74 1 0.165955 0.383754 0.154797 11.00000 0.05110 0.19245 = 0.07712 -0.03165 0.02333 0.03364 C75 1 0.123614 0.384276 0.095031 11.00000 0.04588 0.16172 = 0.08086 -0.02577 0.00857 0.04970 AFIX 43 H40 2 0.066318 0.381534 0.083068 11.00000 -1.20000 AFIX 0 C76 1 0.163890 0.388680 0.053968 11.00000 0.04699 0.11581 = 0.07320 0.00004 -0.01152 0.04276 C77 1 0.248685 0.395614 0.070071 11.00000 0.04896 0.09194 = 0.04622 0.00259 0.00841 0.03783 AFIX 43 H41 2 0.276451 0.400379 0.039357 11.00000 -1.20000 AFIX 0 C78 1 0.330591 0.082288 0.342433 11.00000 0.02832 0.02166 = 0.03176 0.00701 0.01319 0.00794 C79 1 0.264066 0.089697 0.367714 11.00000 0.02704 0.06847 = 0.04568 -0.01725 0.01312 0.01324 C80 1 0.269603 0.087019 0.429004 11.00000 0.05042 0.05964 = 0.05883 -0.01613 0.03405 -0.00818 AFIX 43 H42 2 0.318119 0.082343 0.456630 11.00000 -1.20000 AFIX 0 C81 1 0.205457 0.091020 0.451605 11.00000 0.06208 0.11223 = 0.09127 -0.03831 0.04985 -0.01221 C82 1 0.138744 0.098872 0.414443 11.00000 0.05705 0.18613 = 0.12332 -0.06815 0.04793 0.00967 AFIX 43 H43 2 0.095430 0.102122 0.430296 11.00000 -1.20000 AFIX 0 C83 1 0.131406 0.102424 0.352242 11.00000 0.05309 0.22123 = 0.12568 -0.06562 0.01049 0.06081 C84 1 0.195549 0.097883 0.329537 11.00000 0.04244 0.17070 = 0.08289 -0.04304 0.00632 0.05343 AFIX 43 H44 2 0.191024 0.100562 0.286969 11.00000 -1.20000 AFIX 0 C85 1 0.682529 0.329557 0.162029 11.00000 0.03500 0.05035 = 0.07020 0.03013 0.04247 0.02492 AFIX 66 C86 1 0.768035 0.328792 0.170060 11.00000 0.04561 0.08841 = 0.11936 0.06113 0.05957 0.04419 C87 1 0.802814 0.340226 0.122169 11.00000 0.06561 0.11021 = 0.14463 0.06570 0.08371 0.05623 AFIX 43 H45 2 0.769418 0.344131 0.082631 11.00000 -1.20000 AFIX 65 C88 1 0.886457 0.345948 0.132127 11.00000 0.07714 0.14869 = 0.18204 0.08331 0.09478 0.06111 C89 1 0.935321 0.340235 0.189977 11.00000 0.07503 0.16345 = 0.19529 0.08995 0.08129 0.05903 AFIX 43 H46 2 0.992487 0.344146 0.196782 11.00000 -1.20000 AFIX 65 C90 1 0.900543 0.328800 0.237868 11.00000 0.07311 0.16101 = 0.18441 0.08710 0.05962 0.05428 AFIX 43 H47 2 0.933940 0.324896 0.277405 11.00000 -1.20000 AFIX 65 C91 1 0.816900 0.323079 0.227910 11.00000 0.05300 0.13348 = 0.15588 0.07825 0.05532 0.04978 AFIX 43 H48 2 0.793131 0.315264 0.260642 11.00000 -1.20000 AFIX 0 C92 1 0.675360 0.160941 0.319219 11.00000 0.02202 0.03298 = 0.03361 -0.00297 0.00576 0.01255 C93 1 0.754728 0.159556 0.306675 11.00000 0.02349 0.05662 = 0.04379 0.00650 0.01356 0.02298 C94 1 0.761937 0.162403 0.248941 11.00000 0.04345 0.11646 = 0.05716 0.01344 0.02229 0.04002 AFIX 43 H49 2 0.720406 0.170068 0.216609 11.00000 -1.20000 AFIX 0 C95 1 0.832296 0.153755 0.237962 11.00000 0.05102 0.14719 = 0.07987 0.00306 0.03872 0.04176 AFIX 43 H50 2 0.835341 0.151709 0.196469 11.00000 -1.20000 AFIX 0 C96 1 0.894910 0.148311 0.283489 11.00000 0.04526 0.10740 = 0.10176 -0.00174 0.03033 0.04467 AFIX 43 H51 2 0.944135 0.145924 0.275717 11.00000 -1.20000 AFIX 0 C97 1 0.886717 0.146226 0.341950 11.00000 0.04011 0.11509 = 0.08806 0.01981 0.01220 0.05004 C98 1 0.817634 0.150932 0.354172 11.00000 0.04267 0.09255 = 0.05979 0.01518 0.01408 0.04057 AFIX 43 H52 2 0.812393 0.148358 0.394725 11.00000 -1.20000 AFIX 0 C99 1 0.722880 0.377491 0.423599 11.00000 0.02668 0.03236 = 0.02737 0.00269 0.00781 0.01238 C100 1 0.808900 0.397181 0.417343 11.00000 0.02342 0.05148 = 0.05066 0.00195 0.01211 0.01130 C101 1 0.858065 0.461355 0.423251 11.00000 0.02652 0.05360 = 0.06179 0.01707 0.01494 0.00577 AFIX 43 H53 2 0.837859 0.494831 0.431662 11.00000 -1.20000 AFIX 0 C102 1 0.938206 0.476226 0.416631 11.00000 0.02595 0.08834 = 0.09863 0.02927 0.01630 -0.00025 AFIX 43 H54 2 0.971534 0.519880 0.418085 11.00000 -1.20000 AFIX 0 C103 1 0.968762 0.427965 0.408050 11.00000 0.04114 0.09493 = 0.21379 0.00723 0.06447 0.01769 AFIX 43 H55 2 1.023951 0.438056 0.404997 11.00000 -1.20000 AFIX 0 C104 1 0.920330 0.367002 0.404061 11.00000 0.05646 0.09372 = 0.22659 -0.00867 0.07535 0.02838 C105 1 0.840080 0.348162 0.406517 11.00000 0.03573 0.05369 = 0.16604 -0.00282 0.04221 0.01505 AFIX 43 H56 2 0.806490 0.303644 0.401127 11.00000 -1.20000 AFIX 0 C106 1 0.483696 0.114354 0.065049 11.00000 0.02900 0.04836 = 0.02256 -0.00596 0.00840 0.01552 C107 1 0.560226 0.096360 0.069977 11.00000 0.02423 0.04827 = 0.03254 -0.01193 0.00634 0.01275 C108 1 0.635047 0.144056 0.069880 11.00000 0.03492 0.05613 = 0.07586 0.00198 0.02042 0.01701 AFIX 43 H57 2 0.638483 0.187457 0.069186 11.00000 -1.20000 AFIX 0 C109 1 0.703385 0.126934 0.070806 11.00000 0.03206 0.07052 = 0.11714 0.00558 0.01788 0.02164 C110 1 0.699974 0.063734 0.071288 11.00000 0.03350 0.08139 = 0.09637 -0.00256 0.01683 0.02754 AFIX 43 H59 2 0.747446 0.052473 0.071198 11.00000 -1.20000 AFIX 0 C111 1 0.626885 0.018483 0.071892 11.00000 0.04628 0.05622 = 0.04719 -0.00683 0.01334 0.02957 C112 1 0.557303 0.033688 0.071859 11.00000 0.03457 0.04790 = 0.03334 0.00078 0.01537 0.01873 AFIX 43 H60 2 0.507383 0.001260 0.073124 11.00000 -1.20000 AFIX 0 C113 1 0.807339 0.508011 0.194863 11.00000 0.03652 0.04915 = 0.07422 0.01481 0.02864 0.01877 AFIX 66 C114 1 0.870161 0.574167 0.204164 11.00000 0.05153 0.05821 = 0.12024 0.00279 0.01962 0.01982 C115 1 0.885267 0.600207 0.153111 11.00000 0.08676 0.06436 = 0.15096 0.03092 0.01680 -0.01271 AFIX 43 H61 2 0.855174 0.575384 0.111364 11.00000 -1.20000 AFIX 65 C116 1 0.944403 0.662565 0.163140 11.00000 0.13632 0.09053 = 0.20209 0.03410 0.00961 -0.01884 C117 1 0.988434 0.698885 0.224222 11.00000 0.11565 0.08795 = 0.21098 -0.00346 -0.00741 0.00529 AFIX 43 H62 2 1.028851 0.741504 0.231076 11.00000 -1.20000 AFIX 65 C118 1 0.973329 0.672846 0.275275 11.00000 0.08992 0.08399 = 0.19596 -0.03232 -0.00977 0.02373 C119 1 0.914194 0.610487 0.265247 11.00000 0.06741 0.07975 = 0.15929 -0.02930 -0.00287 0.02873 AFIX 43 H63 2 0.903870 0.592691 0.300140 11.00000 -1.20000 AFIX 0 C120 1 1.081126 0.122527 0.960069 11.00000 0.02377 0.04528 = 0.04619 0.00412 0.00783 0.01189 C121 1 1.016503 0.101174 0.896247 11.00000 0.03056 0.05010 = 0.05130 0.00633 0.01095 0.01652 C122 1 0.947937 0.041295 0.879598 11.00000 0.02771 0.04822 = 0.05205 0.00851 0.01303 0.01657 AFIX 43 H64 2 0.941002 0.015380 0.910229 11.00000 -1.20000 AFIX 0 C123 1 0.890805 0.020146 0.818950 11.00000 0.03204 0.04834 = 0.05746 0.00014 0.00612 0.01365 AFIX 43 H65 2 0.844546 -0.020258 0.807830 11.00000 -1.20000 AFIX 0 C124 1 0.900941 0.057807 0.774378 11.00000 0.04169 0.06150 = 0.05168 0.00800 -0.00649 0.01592 AFIX 43 H66 2 0.862432 0.043600 0.732306 11.00000 -1.20000 AFIX 0 C125 1 0.967131 0.115502 0.792108 11.00000 0.06325 0.06517 = 0.06189 0.03160 0.00716 0.02182 C126 1 1.025133 0.139042 0.852571 11.00000 0.03830 0.04904 = 0.06366 0.01696 0.00589 0.00791 AFIX 43 H67 2 1.069684 0.180360 0.863399 11.00000 -1.20000 HKLF 4 REM P-1 REM R1 = 0.0576 for 19218 Fo > 4sig(Fo) and 0.0781 for all 27357 data REM 1899 parameters refined using 572 restraints END WGHT 0.1115 0.0000 REM Highest difference peak 1.986, deepest hole -1.197, 1-sigma level 0.106 Q1 1 0.0565 0.2355 0.2461 11.00000 0.05 1.99 Q2 1 0.1181 0.2804 0.2874 11.00000 0.05 1.38 Q3 1 0.1981 0.2897 0.2908 11.00000 0.05 1.35 Q4 1 0.7383 0.0430 0.6353 11.00000 0.05 1.33 Q5 1 0.0979 0.1618 0.3140 11.00000 0.05 1.28 ;