# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Wu, Tianjiao' 'Masel, Richard' _publ_contact_author_name 'Masel, Richard' _publ_contact_author_email r-masel@illinois.edu _publ_section_title ; Enhancing the Stability of Metal-Organic Frameworks in Humid Air by Incorporating Water Repellent Functional Groups ; # Attachment 'Banasorb22.cif' data_g84nas _database_code_depnum_ccdc_archive 'CCDC 783723' #TrackingRef 'Banasorb22.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H48 F12 N4 O21 Zn4' _chemical_formula_weight 1554.42 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' N N 0.0061 0.0033 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' _cell_length_a 25.765(5) _cell_length_b 25.765(5) _cell_length_c 25.765(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 17104(6) _cell_formula_units_Z 8 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.207 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6272 _exptl_absorpt_coefficient_mu 1.190 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.6348 _exptl_absorpt_correction_T_max 0.7166 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 297(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34035 _diffrn_reflns_av_R_equivalents 0.0689 _diffrn_reflns_av_sigmaI/netI 0.0151 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25.36 _reflns_number_total 844 _reflns_number_gt 547 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 844 _refine_ls_number_parameters 80 _refine_ls_number_restraints 109 _refine_ls_R_factor_all 0.1390 _refine_ls_R_factor_gt 0.1068 _refine_ls_wR_factor_ref 0.3438 _refine_ls_wR_factor_gt 0.3247 _refine_ls_goodness_of_fit_ref 2.637 _refine_ls_restrained_S_all 2.611 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.001 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 Zn1 Zn 0.20656(4) 0.20656(4) 0.20656(4) 0.0600(8) Uani 1 6 d S . . O1 O 0.2500 0.2500 0.2500 0.053(4) Uani 1 24 d S . . O2 O 0.2185(3) 0.1342(3) 0.2185(3) 0.116(3) Uani 1 2 d S . . C1 C 0.2500 0.1109(6) 0.2500 0.100(5) Uani 1 4 d SD . . C2 C 0.2500 0.05191(9) 0.2500 0.087(4) Uani 0.50 4 d SPGDU . . C3 C 0.2288(3) 0.02909(18) 0.20600(16) 0.090(4) Uani 0.13 1 d PGDU . . C4 C 0.2349(5) -0.02378(17) 0.1975(3) 0.094(5) Uani 0.13 1 d PGDU . . C5 C 0.2621(4) -0.05439(3) 0.2382(4) 0.093(5) Uani 0.25 2 d SPGDU . . C6 C 0.2833(4) -0.03103(18) 0.2835(3) 0.094(5) Uani 0.06 2 d SPGDU . . C7 C 0.2772(3) 0.02185(18) 0.2855(2) 0.090(5) Uani 0.13 1 d PGDU . . O3 O 0.2022(5) 0.0586(3) 0.1712(3) 0.100(6) Uiso 0.03 1 d PGDU . 1 O4 O 0.2143(8) -0.0462(3) 0.1544(4) 0.101(6) Uiso 0.03 1 d PGDU . 2 O6 O 0.3100(6) -0.0604(3) 0.3103(5) 0.103(6) Uiso 0.06 2 d SPGDU . 3 O7 O 0.2979(5) 0.0442(3) 0.3286(3) 0.100(6) Uiso 0.03 1 d PGDU . 4 C8 C 0.2230(10) 0.0451(10) 0.1210(5) 0.112(6) Uiso 0.03 1 d PDU . 1 F8A F 0.2017(10) 0.0695(10) 0.0813(5) 0.113(8) Uiso 0.03 1 d PRDU . 1 F8B F 0.2732(10) 0.0554(10) 0.1224(5) 0.116(9) Uiso 0.03 1 d PRDU . 1 F8C F 0.2161(10) -0.0054(10) 0.1158(5) 0.114(6) Uiso 0.03 1 d PRDU . 1 C9 C 0.1962(12) -0.0104(8) 0.1160(7) 0.112(6) Uiso 0.03 1 d PDU . 2 F9A F 0.1727(12) -0.0372(8) 0.0792(7) 0.116(8) Uiso 0.03 1 d PRDU . 2 F9B F 0.1627(12) 0.0220(8) 0.1375(7) 0.113(7) Uiso 0.03 1 d PRDU . 2 F9C F 0.2350(12) 0.0162(8) 0.0957(7) 0.115(7) Uiso 0.03 1 d PRDU . 2 C10 C 0.3653(6) -0.0552(10) 0.3123(11) 0.123(7) Uiso 0.03 1 d PDU . 3 F10A F 0.3868(6) -0.0795(10) 0.3468(11) 0.127(12) Uiso 0.03 1 d PRDU . 3 F10B F 0.3870(6) -0.0711(10) 0.2687(11) 0.125(12) Uiso 0.03 1 d PRDU . 3 F10C F 0.3722(6) -0.0004(10) 0.3175(11) 0.132(9) Uiso 0.06 2 d SPRDU . 3 C11 C 0.3163(11) 0.0084(8) 0.3666(7) 0.125(8) Uiso 0.03 1 d PDU . 4 F11A F 0.3398(11) 0.0351(8) 0.4034(7) 0.129(12) Uiso 0.03 1 d PRDU . 4 F11B F 0.2776(11) -0.0183(8) 0.3870(7) 0.136(12) Uiso 0.03 1 d PRDU . 4 F11C F 0.3496(11) -0.0238(8) 0.3500(7) 0.131(8) Uiso 0.06 2 d SPRDU . 4 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 Zn1 0.0600(8) 0.0600(8) 0.0600(8) -0.0019(4) -0.0019(4) -0.0019(4) O1 0.053(4) 0.053(4) 0.053(4) 0.000 0.000 0.000 O2 0.146(5) 0.054(4) 0.146(5) -0.006(3) -0.038(5) -0.006(3) C1 0.121(8) 0.059(9) 0.121(8) 0.000 0.005(12) 0.000 C2 0.095(6) 0.071(8) 0.095(6) 0.000 0.007(7) 0.000 C3 0.096(7) 0.079(7) 0.095(7) 0.003(6) -0.003(6) 0.004(6) C4 0.100(7) 0.083(7) 0.099(7) -0.006(6) -0.004(7) 0.002(6) C5 0.100(6) 0.078(8) 0.100(6) -0.003(5) 0.002(8) 0.003(5) C6 0.099(6) 0.086(7) 0.099(6) 0.000(4) 0.000(7) 0.000(4) C7 0.095(7) 0.081(7) 0.094(7) -0.005(6) -0.001(6) -0.004(6) _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 Zn1 O2 1.915(8) 9 ? Zn1 O2 1.915(8) . ? Zn1 O2 1.915(8) 5 ? Zn1 O1 1.9386(18) . ? O1 Zn1 1.9385(18) 28 ? O1 Zn1 1.9385(18) 51 ? O1 Zn1 1.9385(18) 74 ? O2 C1 1.296(10) . ? C1 O2 1.297(10) 51 ? C1 C2 1.519(14) . ? C1 C5 1.519(14) 145 ? C1 C5 1.519(14) 99 ? C2 C5 0.4405 145 ? C2 C5 0.4405 99 ? C2 C6 1.330(4) 99 ? C2 C6 1.3299(18) 145 ? C2 C3 1.389(6) 166 ? C2 C3 1.389(5) 120 ? C2 C3 1.3886 . ? C2 C3 1.389(4) 51 ? C2 C7 1.3891(18) 120 ? C2 C7 1.389(5) 166 ? C2 C7 1.389(5) 51 ? C2 C7 1.3891 . ? C3 C4 0.301(4) 99 ? C3 C7 0.327(13) 51 ? C3 C6 0.416(17) 145 ? C3 C7 0.5992 166 ? C3 C3 0.832(17) 120 ? C3 C4 1.106(17) 22 ? C3 O7 1.193(4) 51 ? C3 O6 1.352(13) 145 ? C3 C7 1.340(9) 145 ? C3 O3 1.3601 . ? C3 C5 1.3580 99 ? C3 C4 1.3885 . ? C4 C3 0.301(4) 99 ? C4 C7 0.54(2) 145 ? C4 C6 0.70(2) 51 ? C4 C7 0.8379 72 ? C4 C3 1.11(2) 22 ? C4 O7 1.201(14) 145 ? C4 C4 1.226(9) 99 ? C4 C7 1.292(7) 51 ? C4 O4 1.3602 . ? C4 C4 1.36(2) 120 ? C4 O3 1.403(11) 99 ? C5 C2 0.441(10) 145 ? C5 C5 0.872(19) 51 ? C5 C3 1.351(18) 72 ? C5 C3 1.358(4) 99 ? C5 C6 1.4230 . ? C5 C6 1.427(16) 51 ? C5 C7 1.443(7) 22 ? C5 C7 1.449(18) 145 ? C5 C4 1.480(14) 166 ? C5 C7 1.531(5) 99 ? C5 C1 1.519(14) 145 ? C6 C7 0.293(12) 22 ? C6 C7 0.288(8) 99 ? C6 C3 0.4246 72 ? C6 C3 0.42(2) 145 ? C6 C4 0.7098 166 ? C6 C4 0.70(2) 51 ? C6 O6 1.2346 . ? C6 O7 1.273(16) 22 ? C6 O7 1.269(5) 99 ? C6 C2 1.330(9) 145 ? C6 C7 1.3732(19) 120 ? C6 C7 1.3722 . ? C7 C6 0.288(8) 99 ? C7 C7 0.303(16) 120 ? C7 C3 0.327(13) 51 ? C7 C4 0.538(16) 145 ? C7 C3 0.5993 166 ? C7 C4 0.8380(15) 72 ? C7 C7 1.126(9) 99 ? C7 C7 1.166(10) 22 ? C7 C4 1.292(8) 51 ? C7 C3 1.340(9) 145 ? C7 O7 1.3598 . ? O3 O3 1.13(3) 120 ? O3 C4 1.403(6) 99 ? O3 C8 1.441(8) . ? O3 C6 1.416(10) 145 ? O3 C7 1.555(5) 51 ? O3 C7 1.661(4) 166 ? O3 C3 1.670(10) 120 ? O3 C4 1.872(12) 22 ? O4 C9 1.431(8) . ? O4 C3 1.451(3) 99 ? O4 F9B 1.53(3) 99 ? O4 C6 1.649(17) 51 ? O4 C7 1.685(13) 145 ? O4 F9C 1.78(2) 99 ? O4 C9 1.82(3) 99 ? O4 C7 1.871(7) 72 ? O6 C3 1.356(8) 72 ? O6 C3 1.352(14) 145 ? O6 C7 1.453(6) 22 ? O6 C7 1.452(6) 99 ? O6 C10 1.432(8) . ? O6 C4 1.510(11) 166 ? O6 C10 1.42(2) 120 ? O6 C4 1.505(18) 51 ? O7 O7 1.12(3) 120 ? O7 C3 1.193(5) 51 ? O7 C4 1.202(13) 145 ? O7 C6 1.269(2) 99 ? O7 C11 1.425(8) . ? O7 C7 1.479(8) 120 ? O7 F11C 1.53(2) 99 ? O7 C3 1.534(5) 166 ? O7 F11B 1.73(3) 99 ? O7 C4 1.722(8) 72 ? O7 C11 1.74(3) 99 ? C8 F8C 1.05(5) 99 ? C8 F8C 1.3200 . ? C8 F8A 1.3201 . ? C8 F8B 1.3203 . ? C8 F8A 1.71(4) 115 ? F8A F8A 0.43(4) 115 ? F8A C8 1.71(4) 115 ? F8C F8C 0.28(5) 99 ? F8C C8 1.05(5) 99 ? C9 C9 0.53(4) 99 ? C9 F9B 1.067(11) 99 ? C9 F9C 1.138(6) 99 ? C9 F9C 1.3199 . ? C9 F9B 1.3199 . ? C9 F9A 1.3201 . ? C9 F9A 1.66(3) 99 ? C9 O4 1.82(2) 99 ? F9A F9A 1.53(5) 114 ? F9A F9B 1.574(10) 99 ? F9A C9 1.66(3) 99 ? F9A F9C 1.745(13) 99 ? F9B F9B 0.92(6) 120 ? F9B C9 1.067(11) 99 ? F9B F9B 1.13(4) 99 ? F9B F9B 1.46(5) 22 ? F9B O4 1.53(2) 99 ? F9B F9A 1.574(10) 99 ? F9C F9C 0.84(4) 99 ? F9C C9 1.138(5) 99 ? F9C F9A 1.745(13) 99 ? F9C O4 1.78(2) 99 ? C10 F10A 1.2198 . ? C10 F10B 1.3199 . ? C10 F10C 1.4303 . ? C10 C10 1.93(5) 120 ? F10A F10A 1.23(4) 182_545 ? F10A F10A 1.46(5) 120 ? F10B F10B 1.53(4) 182_545 ? F10C C10 1.45(5) 99 ? C11 C11 0.43(4) 99 ? C11 F11C 1.039(16) 99 ? C11 F11B 1.155(9) 99 ? C11 F11C 1.2690 . ? C11 F11A 1.3200 . ? C11 F11B 1.3200 . ? C11 F11A 1.59(3) 99 ? C11 O7 1.74(2) 99 ? C11 C11 1.83(6) 120 ? C11 C11 1.88(6) 22 ? F11A F11C 1.427(8) 99 ? F11A C11 1.59(3) 99 ? F11A F11B 1.715(10) 99 ? F11B F11B 0.94(4) 99 ? F11B C11 1.155(9) 99 ? F11B F11A 1.715(10) 99 ? F11B O7 1.73(3) 99 ? F11C C11 1.05(5) 22 ? F11C C11 1.039(16) 99 ? F11C F11C 1.23(4) 99 ? F11C C11 1.28(4) 120 ? F11C F11A 1.44(5) 22 ? F11C F11A 1.427(8) 99 ? F11C O7 1.54(2) 22 ? F11C O7 1.53(2) 99 ? 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 Zn1 O2 106.6(3) 9 . ? O2 Zn1 O2 106.6(3) 9 5 ? O2 Zn1 O2 106.6(3) . 5 ? O2 Zn1 O1 112.2(3) 9 . ? O2 Zn1 O1 112.2(3) . . ? O2 Zn1 O1 112.2(3) 5 . ? Zn1 O1 Zn1 109.5 28 51 ? Zn1 O1 Zn1 109.5 28 74 ? Zn1 O1 Zn1 109.5 51 74 ? Zn1 O1 Zn1 109.5 28 . ? Zn1 O1 Zn1 109.5 51 . ? Zn1 O1 Zn1 109.5 74 . ? C1 O2 Zn1 130.7(9) . . ? O2 C1 O2 124.8(14) . 51 ? O2 C1 C2 117.6(7) . . ? O2 C1 C2 117.6(7) 51 . ? O2 C1 C5 116.2(6) . 145 ? O2 C1 C5 116.5(6) 51 145 ? C2 C1 C5 16.67(16) . 145 ? O2 C1 C5 116.5(6) . 99 ? O2 C1 C5 116.2(6) 51 99 ? C2 C1 C5 16.68(16) . 99 ? C5 C1 C5 33.4(3) 145 99 ? C5 C2 C5 163.4(12) 145 99 ? C5 C2 C6 93.7(8) 145 99 ? C5 C2 C6 93.06(9) 99 99 ? C5 C2 C6 93.1(2) 145 145 ? C5 C2 C6 93.7(7) 99 145 ? C6 C2 C6 132.3(4) 99 145 ? C5 C2 C3 111.5(7) 145 166 ? C5 C2 C3 75.92(12) 99 166 ? C6 C2 C3 17.80(8) 99 166 ? C6 C2 C3 127.6(4) 145 166 ? C5 C2 C3 75.9(3) 145 120 ? C5 C2 C3 111.5(7) 99 120 ? C6 C2 C3 127.6(4) 99 120 ? C6 C2 C3 17.80(10) 145 120 ? C3 C2 C3 129.89(7) 166 120 ? C5 C2 C3 110.5(8) 145 . ? C5 C2 C3 76.86(11) 99 . ? C6 C2 C3 127.7(3) 99 . ? C6 C2 C3 17.4(7) 145 . ? C3 C2 C3 117.50(15) 166 . ? C3 C2 C3 34.9(7) 120 . ? C5 C2 C3 76.9(3) 145 51 ? C5 C2 C3 110.5(7) 99 51 ? C6 C2 C3 17.4(7) 99 51 ? C6 C2 C3 127.7(3) 145 51 ? C3 C2 C3 34.9(7) 166 51 ? C3 C2 C3 117.5(2) 120 51 ? C3 C2 C3 129.90(7) . 51 ? C5 C2 C7 101.3(3) 145 120 ? C5 C2 C7 88.0(7) 99 120 ? C6 C2 C7 12.1(4) 99 120 ? C6 C2 C7 121.8(5) 145 120 ? C3 C2 C7 13.5(6) 166 120 ? C3 C2 C7 120.00(16) 120 120 ? C3 C2 C7 115.8(3) . 120 ? C3 C2 C7 24.91(6) 51 120 ? C5 C2 C7 88.0(9) 145 166 ? C5 C2 C7 101.32(12) 99 166 ? C6 C2 C7 121.8(3) 99 166 ? C6 C2 C7 12.1(4) 145 166 ? C3 C2 C7 120.00(15) 166 166 ? C3 C2 C7 13.5(6) 120 166 ? C3 C2 C7 24.91(6) . 166 ? C3 C2 C7 115.8(2) 51 166 ? C7 C2 C7 112.21(13) 120 166 ? C5 C2 C7 100.4(3) 145 51 ? C5 C2 C7 88.9(7) 99 51 ? C6 C2 C7 121.8(3) 99 51 ? C6 C2 C7 11.9(3) 145 51 ? C3 C2 C7 115.8(2) 166 51 ? C3 C2 C7 24.92(10) 120 51 ? C3 C2 C7 13.5(5) . 51 ? C3 C2 C7 120.00(8) 51 51 ? C7 C2 C7 110.74(17) 120 51 ? C7 C2 C7 12.5(7) 166 51 ? C5 C2 C7 88.9(8) 145 . ? C5 C2 C7 100.43(12) 99 . ? C6 C2 C7 11.9(3) 99 . ? C6 C2 C7 121.8(5) 145 . ? C3 C2 C7 24.9 166 . ? C3 C2 C7 115.76(18) 120 . ? C3 C2 C7 120.0 . . ? C3 C2 C7 13.5(5) 51 . ? C7 C2 C7 12.5(7) 120 . ? C7 C2 C7 110.74(14) 166 . ? C7 C2 C7 112.21(13) 51 . ? C4 C3 C7 118(2) 99 51 ? C4 C3 C6 156(2) 99 145 ? C7 C3 C6 44(2) 51 145 ? C4 C3 C7 134.5(15) 99 166 ? C7 C3 C7 17.3(19) 51 166 ? C6 C3 C7 26.4(14) 145 166 ? C4 C3 C3 151.4(14) 99 120 ? C7 C3 C3 35.9(18) 51 120 ? C6 C3 C3 8.0(15) 145 120 ? C7 C3 C3 18.67(13) 166 120 ? C4 C3 C4 144(2) 99 22 ? C7 C3 C4 29.8(16) 51 22 ? C6 C3 C4 14.1(9) 145 22 ? C7 C3 C4 12.9(5) 166 22 ? C3 C3 C4 7.5(7) 120 22 ? C4 C3 O7 84.4(14) 99 51 ? C7 C3 O7 114(3) 51 51 ? C6 C3 O7 90.8(16) 145 51 ? C7 C3 O7 106.5(14) 166 51 ? C3 C3 O7 96.9(15) 120 51 ? C4 C3 O7 97.0(16) 22 51 ? C4 C3 O6 115.3(12) 99 145 ? C7 C3 O6 101(3) 51 145 ? C6 C3 O6 64.9(15) 145 145 ? C7 C3 O6 87.3(10) 166 145 ? C3 C3 O6 72.3(12) 120 145 ? C4 C3 O6 75.1(13) 22 145 ? O7 C3 O6 31.3(4) 51 145 ? C4 C3 C7 74.5(18) 99 145 ? C7 C3 C7 43.6(9) 51 145 ? C6 C3 C7 85.7(15) 145 145 ? C7 C3 C7 60.3(9) 166 145 ? C3 C3 C7 78.6(9) 120 145 ? C4 C3 C7 71.6(7) 22 145 ? O7 C3 C7 112.0(7) 51 145 ? O6 C3 C7 123.3(10) 145 145 ? C4 C3 O3 92.0(9) 99 . ? C7 C3 O3 121.2(17) 51 . ? C6 C3 O3 89.1(12) 145 . ? C7 C3 O3 109.8(5) 166 . ? C3 C3 O3 96.3 120 . ? C4 C3 O3 98.3(4) 22 . ? O7 C3 O3 14.90(9) 51 . ? O6 C3 O3 24.4(12) 145 . ? C7 C3 O3 126.5(6) 145 . ? C4 C3 C5 109.7(6) 99 99 ? C7 C3 C5 99.6(9) 51 99 ? C6 C3 C5 91.0(3) 145 99 ? C7 C3 C5 95.7(5) 166 99 ? C3 C3 C5 90.8 120 99 ? C4 C3 C5 96.3(4) 22 99 ? O7 C3 C5 131.6(3) 51 99 ? O6 C3 C5 111.7(6) 145 99 ? C7 C3 C5 116.4(6) 145 99 ? O3 C3 C5 116.88(6) . 99 ? C4 C3 C4 51.8(15) 99 . ? C7 C3 C4 66.3(16) 51 . ? C6 C3 C4 107.7(14) 145 . ? C7 C3 C4 82.9 166 . ? C3 C3 C4 101.0 120 . ? C4 C3 C4 93.8(8) 22 . ? O7 C3 C4 105.5(2) 51 . ? O6 C3 C4 128.3(6) 145 . ? C7 C3 C4 22.7(9) 145 . ? O3 C3 C4 120.0 . . ? C5 C3 C4 119.77(6) 99 . ? C3 C4 C7 32.4(6) 99 145 ? C3 C4 C6 13.9(6) 99 51 ? C7 C4 C6 22.3(10) 145 51 ? C3 C4 C7 30.7(8) 99 72 ? C7 C4 C7 3.9(8) 145 72 ? C6 C4 C7 19.4(7) 51 72 ? C3 C4 C3 21.1(10) 99 22 ? C7 C4 C3 14.4(7) 145 22 ? C6 C4 C3 8.4(7) 51 22 ? C7 C4 C3 11.2(2) 72 22 ? C3 C4 O7 81.1(17) 99 145 ? C7 C4 O7 95(2) 145 145 ? C6 C4 O7 78.9(17) 51 145 ? C7 C4 O7 91.2(16) 72 145 ? C3 C4 O7 83.2(16) 22 145 ? C3 C4 C4 117.1(16) 99 99 ? C7 C4 C4 84.7(10) 145 99 ? C6 C4 C4 105.4(5) 51 99 ? C7 C4 C4 86.6(7) 72 99 ? C3 C4 C4 97.1(7) 22 99 ? O7 C4 C4 115.9(11) 145 99 ? C3 C4 C7 92.5(17) 99 51 ? C7 C4 C7 60.2(11) 145 51 ? C6 C4 C7 81.2(11) 51 51 ? C7 C4 C7 62.1(11) 72 51 ? C3 C4 C7 72.8(12) 22 51 ? O7 C4 C7 114.7(18) 145 51 ? C4 C4 C7 24.5(6) 99 51 ? C3 C4 O4 101.5(9) 99 . ? C7 C4 O4 118.5(11) 145 . ? C6 C4 O4 101.4(11) 51 . ? C7 C4 O4 114.6(6) 72 . ? C3 C4 O4 106.4(3) 22 . ? O7 C4 O4 23.4(17) 145 . ? C4 C4 O4 115.1 99 . ? C7 C4 O4 124.7(2) 51 . ? C3 C4 C4 28.6(15) 99 120 ? C7 C4 C4 10.9(10) 145 120 ? C6 C4 C4 15.5(5) 51 120 ? C7 C4 C4 7.0(6) 72 120 ? C3 C4 C4 7.5(7) 22 120 ? O7 C4 C4 84.2(17) 145 120 ? C4 C4 C4 90.0 99 120 ? C7 C4 C4 65.9(7) 51 120 ? O4 C4 C4 107.6 . 120 ? C3 C4 C3 105.9(16) 99 . ? C7 C4 C3 73.6(10) 145 . ? C6 C4 C3 94.4(5) 51 . ? C7 C4 C3 75.5(7) 72 . ? C3 C4 C3 86.1(7) 22 . ? O7 C4 C3 116.0(12) 145 . ? C4 C4 C3 11.1 99 . ? C7 C4 C3 13.4(6) 51 . ? O4 C4 C3 120.1 . . ? C4 C4 C3 79.0 120 . ? C3 C4 O3 75.6(12) 99 99 ? C7 C4 O3 96.0(8) 145 99 ? C6 C4 O3 76.6(9) 51 99 ? C7 C4 O3 92.2(4) 72 99 ? C3 C4 O3 82.6(5) 22 99 ? O7 C4 O3 13.7(6) 145 99 ? C4 C4 O3 129.7(5) 99 99 ? C7 C4 O3 126.9(8) 51 99 ? O4 C4 O3 26.0(2) . 99 ? C4 C4 O3 85.3 120 99 ? C3 C4 O3 129.5(5) . 99 ? C2 C5 C5 8.3(4) 145 51 ? C2 C5 C3 85.6(11) 145 72 ? C5 C5 C3 89.6(12) 51 72 ? C2 C5 C3 84.7(12) 145 99 ? C5 C5 C3 88.7(12) 51 99 ? C3 C5 C3 122.4(4) 72 99 ? C2 C5 C6 68.9(12) 145 . ? C5 C5 C6 72.5(12) 51 . ? C3 C5 C6 17.4 72 . ? C3 C5 C6 122.7(3) 99 . ? C2 C5 C6 68.4(15) 145 51 ? C5 C5 C6 71.9(13) 51 51 ? C3 C5 C6 122.7(4) 72 51 ? C3 C5 C6 16.9(9) 99 51 ? C6 C5 C6 117.1(5) . 51 ? C2 C5 C7 74.2(13) 145 22 ? C5 C5 C7 79.1(11) 51 22 ? C3 C5 C7 12.9(7) 72 22 ? C3 C5 C7 114.3(2) 99 22 ? C6 C5 C7 11.7(5) . 22 ? C6 C5 C7 111.7(7) 51 22 ? C2 C5 C7 73.4(14) 145 145 ? C5 C5 C7 78.3(12) 51 145 ? C3 C5 C7 114.3(3) 72 145 ? C3 C5 C7 12.8(7) 99 145 ? C6 C5 C7 111.6(4) . 145 ? C6 C5 C7 11.5(2) 51 145 ? C7 C5 C7 104.5(5) 22 145 ? C2 C5 C4 95.4(11) 145 166 ? C5 C5 C4 100.0(12) 51 166 ? C3 C5 C4 11.0(2) 72 166 ? C3 C5 C4 118.3(7) 99 166 ? C6 C5 C4 28.22(17) . 166 ? C6 C5 C4 122.31(17) 51 166 ? C7 C5 C4 21.2(8) 22 166 ? C7 C5 C4 112.4(3) 145 166 ? C2 C5 C4 94.5(11) 145 . ? C5 C5 C4 99.0(12) 51 . ? C3 C5 C4 118.34(13) 72 . ? C3 C5 C4 10.98(12) 99 . ? C6 C5 C4 122.3 . . ? C6 C5 C4 27.8(8) 51 . ? C7 C5 C4 112.4(3) 22 . ? C7 C5 C4 21.1(8) 145 . ? C4 C5 C4 112.3(4) 166 . ? C2 C5 C7 63.1(10) 145 99 ? C5 C5 C7 67.9(10) 51 99 ? C3 C5 C7 22.9 72 99 ? C3 C5 C7 112.6(2) 99 99 ? C6 C5 C7 10.4(2) . 99 ? C6 C5 C7 106.8(7) 51 99 ? C7 C5 C7 11.2(8) 22 99 ? C7 C5 C7 101.3(6) 145 99 ? C4 C5 C7 32.26(9) 166 99 ? C4 C5 C7 113.0(3) . 99 ? C2 C5 C1 81.7(2) 145 145 ? C5 C5 C1 73.3(6) 51 145 ? C3 C5 C1 117.4(6) 72 145 ? C3 C5 C1 117.0(3) 99 145 ? C6 C5 C1 108.6(5) . 145 ? C6 C5 C1 108.4(10) 51 145 ? C7 C5 C1 120.2(5) 22 145 ? C7 C5 C1 119.7(8) 145 145 ? C4 C5 C1 124.1(9) 166 145 ? C4 C5 C1 123.6(6) . 145 ? C7 C5 C1 114.6(3) 99 145 ? C7 C6 C7 63(4) 22 99 ? C7 C6 C3 50(4) 22 72 ? C7 C6 C3 113.1(14) 99 72 ? C7 C6 C3 114(4) 22 145 ? C7 C6 C3 51.5(3) 99 145 ? C3 C6 C3 164.2(9) 72 145 ? C7 C6 C4 44(4) 22 166 ? C7 C6 C4 106.4(8) 99 166 ? C3 C6 C4 9.9(15) 72 166 ? C3 C6 C4 157.7(10) 145 166 ? C7 C6 C4 108(3) 22 51 ? C7 C6 C4 45.1(13) 99 51 ? C3 C6 C4 157.7(9) 72 51 ? C3 C6 C4 10.0(17) 145 51 ? C4 C6 C4 149.2(5) 166 51 ? C7 C6 O6 134(2) 22 . ? C7 C6 O6 134.70(9) 99 . ? C3 C6 O6 97.3(11) 72 . ? C3 C6 O6 97.3(11) 145 . ? C4 C6 O6 98.3(11) 166 . ? C4 C6 O6 98.3(10) 51 . ? C7 C6 O7 101(3) 22 22 ? C7 C6 O7 131.5(14) 99 22 ? C3 C6 O7 70(2) 72 22 ? C3 C6 O7 122.0(19) 145 22 ? C4 C6 O7 67.9(17) 166 22 ? C4 C6 O7 118.5(14) 51 22 ? O6 C6 O7 33.0(12) . 22 ? C7 C6 O7 131.6(14) 22 99 ? C7 C6 O7 102.3(5) 99 99 ? C3 C6 O7 121.5(19) 72 99 ? C3 C6 O7 70.0(18) 145 99 ? C4 C6 O7 118.2(14) 166 99 ? C4 C6 O7 68.3(15) 51 99 ? O6 C6 O7 32.6(6) . 99 ? O7 C6 O7 52.2(14) 22 99 ? C7 C6 C2 95.6(8) 22 145 ? C7 C6 C2 95.9(7) 99 145 ? C3 C6 C2 89(2) 72 145 ? C3 C6 C2 89(3) 145 145 ? C4 C6 C2 97.1(13) 166 145 ? C4 C6 C2 97.6(16) 51 145 ? O6 C6 C2 118.3(3) . 145 ? O7 C6 C2 132.4(10) 22 145 ? O7 C6 C2 132.7(5) 99 145 ? C7 C6 C7 29(3) 22 120 ? C7 C6 C7 39.6(13) 99 120 ? C3 C6 C7 76.5(13) 72 120 ? C3 C6 C7 89.4(14) 145 120 ? C4 C6 C7 68.3(7) 166 120 ? C4 C6 C7 81.2(3) 51 120 ? O6 C6 C7 130.58(6) . 120 ? O7 C6 C7 105.0(10) 22 120 ? O7 C6 C7 111.1(8) 99 120 ? C2 C6 C7 110.6(2) 145 120 ? C7 C6 C7 41(3) 22 . ? C7 C6 C7 27.9(11) 99 . ? C3 C6 C7 89.2(10) 72 . ? C3 C6 C7 76.8(12) 145 . ? C4 C6 C7 80.99(8) 166 . ? C4 C6 C7 68.5(4) 51 . ? O6 C6 C7 130.6 . . ? O7 C6 C7 110.9(7) 22 . ? O7 C6 C7 105.3(8) 99 . ? C2 C6 C7 110.7(3) 145 . ? C7 C6 C7 12.7(7) 120 . ? C6 C7 C7 59.3(9) 99 120 ? C6 C7 C3 85(2) 99 51 ? C7 C7 C3 144.0(19) 120 51 ? C6 C7 C4 113(2) 99 145 ? C7 C7 C4 169.1(15) 120 145 ? C3 C7 C4 30(2) 51 145 ? C6 C7 C3 40.7(8) 99 166 ? C7 C7 C3 18.66(16) 120 166 ? C3 C7 C3 125.4(18) 51 166 ? C4 C7 C3 152.8(15) 145 166 ? C6 C7 C4 54.4(5) 99 72 ? C7 C7 C4 7.0(9) 120 72 ? C3 C7 C4 139(2) 51 72 ? C4 C7 C4 162.1(17) 145 72 ? C3 C7 C4 14.8(6) 166 72 ? C6 C7 C7 145.2(11) 99 99 ? C7 C7 C7 90.0 120 99 ? C3 C7 C7 124.8(15) 51 99 ? C4 C7 C7 95.3(12) 145 99 ? C3 C7 C7 108.2 166 99 ? C4 C7 C7 93.4(6) 72 99 ? C6 C7 C7 131.3(14) 99 22 ? C7 C7 C7 74.9(9) 120 22 ? C3 C7 C7 140(2) 51 22 ? C4 C7 C7 110.2(13) 145 22 ? C3 C7 C7 93.1(9) 166 22 ? C4 C7 C7 78.4(10) 72 22 ? C7 C7 C7 15.1(9) 99 22 ? C6 C7 C4 159.9(8) 99 51 ? C7 C7 C4 114.2(9) 120 51 ? C3 C7 C4 100(2) 51 51 ? C4 C7 C4 70.8(11) 145 51 ? C3 C7 C4 131.8(9) 166 51 ? C4 C7 C4 116.9(9) 72 51 ? C7 C7 C4 24.5(8) 99 51 ? C7 C7 C4 39.44(19) 22 51 ? C6 C7 C3 153.8(13) 99 145 ? C7 C7 C3 101.4(9) 120 145 ? C3 C7 C3 113(2) 51 145 ? C4 C7 C3 83.8(11) 145 145 ? C3 C7 C3 119.3(9) 166 145 ? C4 C7 C3 104.5(10) 72 145 ? C7 C7 C3 11.5(9) 99 145 ? C7 C7 C3 26.5(2) 22 145 ? C4 C7 C3 12.96(14) 51 145 ? C6 C7 O7 65.69(18) 99 . ? C7 C7 O7 107.4 120 . ? C3 C7 O7 53.1(18) 51 . ? C4 C7 O7 61.6(15) 145 . ? C3 C7 O7 95.1(6) 166 . ? C4 C7 O7 100.5(8) 72 . ? C7 C7 O7 115.0 99 . ? C7 C7 O7 119.12(19) 22 . ? C4 C7 O7 101.8(6) 51 . ? C3 C7 O7 109.1(6) 145 . ? C6 C7 C6 138.4(11) 99 . ? C7 C7 C6 83.9 120 . ? C3 C7 C6 130.3(14) 51 . ? C4 C7 C6 100.9(12) 145 . ? C3 C7 C6 101.8 166 . ? C4 C7 C6 87.0(6) 72 . ? C7 C7 C6 6.9 99 . ? C7 C7 C6 9.4(9) 22 . ? C4 C7 C6 30.3(8) 51 . ? C3 C7 C6 17.6(9) 145 . ? O7 C7 C6 114.0 . . ? O3 O3 C3 83.7 120 . ? O3 O3 C4 94.7 120 99 ? C3 O3 C4 12.37(11) . 99 ? O3 O3 C8 153.7(11) 120 . ? C3 O3 C8 105.6(9) . . ? C4 O3 C8 93.3(9) 99 . ? O3 O3 C6 66.7(7) 120 145 ? C3 O3 C6 17.1(7) . 145 ? C4 O3 C6 28.8(7) 99 145 ? C8 O3 C6 121.4(12) . 145 ? O3 O3 C7 74.6(6) 120 51 ? C3 O3 C7 10.4(6) . 51 ? C4 O3 C7 20.1(6) 99 51 ? C8 O3 C7 111.7(11) . 51 ? C6 O3 C7 9.8(3) 145 51 ? O3 O3 C7 64.45(7) 120 166 ? C3 O3 C7 19.84(10) . 166 ? C4 O3 C7 30.26(8) 99 166 ? C8 O3 C7 120.7(9) . 166 ? C6 O3 C7 6.0(4) 145 166 ? C7 O3 C7 10.1(6) 51 166 ? O3 O3 C3 54.0(5) 120 120 ? C3 O3 C3 29.7(5) . 120 ? C4 O3 C3 41.0(5) 99 120 ? C8 O3 C3 131.8(10) . 120 ? C6 O3 C3 12.7(2) 145 120 ? C7 O3 C3 21.02(14) 51 120 ? C7 O3 C3 11.3(4) 166 120 ? O3 O3 C4 48.3(5) 120 22 ? C3 O3 C4 35.8(4) . 22 ? C4 O3 C4 46.4(5) 99 22 ? C8 O3 C4 134.0(11) . 22 ? C6 O3 C4 19.2(2) 145 22 ? C7 O3 C4 26.3(2) 51 22 ? C7 O3 C4 16.1(5) 166 22 ? C3 O3 C4 7.22(10) 120 22 ? C4 O4 C9 114.7(9) . . ? C4 O4 C3 11.7(2) . 99 ? C9 O4 C3 121.4(10) . 99 ? C4 O4 F9B 113.4(7) . 99 ? C9 O4 F9B 42.1(8) . 99 ? C3 O4 F9B 111.1(9) 99 99 ? C4 O4 C6 24.6(6) . 51 ? C9 O4 C6 122.0(10) . 51 ? C3 O4 C6 13.6(8) 99 51 ? F9B O4 C6 102.2(12) 99 51 ? C4 O4 C7 16.3(6) . 145 ? C9 O4 C7 115.9(11) . 145 ? C3 O4 C7 8.3(6) 99 145 ? F9B O4 C7 102.8(13) 99 145 ? C6 O4 C7 9.8(3) 51 145 ? C4 O4 F9C 113.2(6) . 99 ? C9 O4 F9C 39.7(8) . 99 ? C3 O4 F9C 124.7(8) 99 99 ? F9B O4 F9C 80.9(11) 99 99 ? C6 O4 F9C 135.3(8) 51 99 ? C7 O4 F9C 125.5(10) 145 99 ? C4 O4 C9 101.7(6) . 99 ? C9 O4 C9 12.9(10) . 99 ? C3 O4 C9 108.7(9) 99 99 ? F9B O4 C9 45.4(7) 99 99 ? C6 O4 C9 110.3(8) 51 99 ? C7 O4 C9 103.5(10) 145 99 ? F9C O4 C9 43.0(6) 99 99 ? C4 O4 C7 24.02(18) . 72 ? C9 O4 C7 115.8(11) . 72 ? C3 O4 C7 14.9(3) 99 72 ? F9B O4 C7 97.6(10) 99 72 ? C6 O4 C7 6.2(3) 51 72 ? C7 O4 C7 7.7(7) 145 72 ? F9C O4 C7 130.8(8) 99 72 ? C9 O4 C7 104.1(10) 99 72 ? C6 O6 C3 18.10(14) . 72 ? C6 O6 C3 17.8(8) . 145 ? C3 O6 C3 35.8(8) 72 145 ? C6 O6 C7 8.3(6) . 22 ? C3 O6 C7 12.8(8) 72 22 ? C3 O6 C7 24.3 145 22 ? C6 O6 C7 8.11(17) . 99 ? C3 O6 C7 24.3 72 99 ? C3 O6 C7 12.8(8) 145 99 ? C7 O6 C7 12.0(8) 22 99 ? C6 O6 C10 121.2(10) . . ? C3 O6 C10 105.9(11) 72 . ? C3 O6 C10 133.8(13) 145 . ? C7 O6 C10 112.9(13) 22 . ? C7 O6 C10 122.1(10) 99 . ? C6 O6 C4 27.7(3) . 166 ? C3 O6 C4 10.33(12) 72 166 ? C3 O6 C4 45.0(9) 145 166 ? C7 O6 C4 20.8(9) 22 166 ? C7 O6 C4 32.8(2) 99 166 ? C10 O6 C4 95.6(11) . 166 ? C6 O6 C10 121.5(13) . 120 ? C3 O6 C10 134.2(13) 72 120 ? C3 O6 C10 106.5(19) 145 120 ? C7 O6 C10 122.5(16) 22 120 ? C7 O6 C10 113.4(13) 99 120 ? C10 O6 C10 85(2) . 120 ? C4 O6 C10 135.5(11) 166 120 ? C6 O6 C4 27.5(6) . 51 ? C3 O6 C4 45.1(6) 72 51 ? C3 O6 C4 10.4(3) 145 51 ? C7 O6 C4 32.8(2) 22 51 ? C7 O6 C4 20.9(6) 99 51 ? C10 O6 C4 135.2(12) . 51 ? C4 O6 C4 53.6(8) 166 51 ? C10 O6 C4 96.1(17) 120 51 ? O7 O7 C3 83.1(8) 120 51 ? O7 O7 C4 95.8(8) 120 145 ? C3 O7 C4 14.42(18) 51 145 ? O7 O7 C6 64.08(5) 120 99 ? C3 O7 C6 19.1(8) 51 99 ? C4 O7 C6 32.8(7) 145 99 ? O7 O7 C7 72.6 120 . ? C3 O7 C7 12.7(7) 51 . ? C4 O7 C7 23.2(8) 145 . ? C6 O7 C7 11.9(3) 99 . ? O7 O7 C11 104.5(12) 120 . ? C3 O7 C11 119.6(9) 51 . ? C4 O7 C11 109.5(11) 145 . ? C6 O7 C11 123.7(11) 99 . ? C7 O7 C11 114.6(9) . . ? O7 O7 C7 61.3(5) 120 120 ? C3 O7 C7 22.9(3) 51 120 ? C4 O7 C7 34.5(2) 145 120 ? C6 O7 C7 8.5(4) 99 120 ? C7 O7 C7 11.3(5) . 120 ? C11 O7 C7 115.8(9) . 120 ? O7 O7 F11C 68.9(10) 120 99 ? C3 O7 F11C 131.3(11) 51 99 ? C4 O7 F11C 131.5(13) 145 99 ? C6 O7 F11C 119.8(10) 99 99 ? C7 O7 F11C 119.3(8) . 99 ? C11 O7 F11C 40.9(10) . 99 ? C7 O7 F11C 112.1(10) 120 99 ? O7 O7 C3 50.53(16) 120 166 ? C3 O7 C3 32.6(9) 51 166 ? C4 O7 C3 45.7(8) 145 166 ? C6 O7 C3 13.64(16) 99 166 ? C7 O7 C3 22.90(12) . 166 ? C11 O7 C3 121.4(10) . 166 ? C7 O7 C3 12.3(6) 120 166 ? F11C O7 C3 108.5(8) 99 166 ? O7 O7 F11B 146.2(10) 120 99 ? C3 O7 F11B 110.5(11) 51 99 ? C4 O7 F11B 96.1(11) 145 99 ? C6 O7 F11B 127.2(9) 99 99 ? C7 O7 F11B 115.4(7) . 99 ? C11 O7 F11B 41.6(9) . 99 ? C7 O7 F11B 124.3(9) 120 99 ? F11C O7 F11B 79.5(10) 99 99 ? C3 O7 F11B 136.3(7) 166 99 ? O7 O7 C4 44.0(3) 120 72 ? C3 O7 C4 39.6(10) 51 72 ? C4 O7 C4 51.8(10) 145 72 ? C6 O7 C4 21.3(3) 99 72 ? C7 O7 C4 28.6(3) . 72 ? C11 O7 C4 115.6(10) . 72 ? C7 O7 C4 17.3(8) 120 72 ? F11C O7 C4 100.3(8) 99 72 ? C3 O7 C4 8.29(12) 166 72 ? F11B O7 C4 136.9(9) 99 72 ? O7 O7 C11 101.9(10) 120 99 ? C3 O7 C11 108.9(6) 51 99 ? C4 O7 C11 99.5(9) 145 99 ? C6 O7 C11 112.9(10) 99 99 ? C7 O7 C11 103.7(6) . 99 ? C11 O7 C11 10.9(10) . 99 ? C7 O7 C11 105.1(6) 120 99 ? F11C O7 C11 45.1(7) 99 99 ? C3 O7 C11 111.3(6) 166 99 ? F11B O7 C11 44.8(6) 99 99 ? C4 O7 C11 106.2(8) 72 99 ? F8C C8 F8C 2.6(6) 99 . ? F8C C8 F8A 107.1(6) 99 . ? F8C C8 F8A 109.5 . . ? F8C C8 F8B 111.5(5) 99 . ? F8C C8 F8B 109.5 . . ? F8A C8 F8B 109.5 . . ? F8C C8 O3 106.7(12) 99 . ? F8C C8 O3 106.1(10) . . ? F8A C8 O3 115.2(9) . . ? F8B C8 O3 106.9(10) . . ? F8C C8 F8A 112.2(2) 99 115 ? F8C C8 F8A 114.5(4) . 115 ? F8A C8 F8A 6.8(5) . 115 ? F8B C8 F8A 103.0(5) . 115 ? O3 C8 F8A 116.4(8) . 115 ? F8A F8A C8 152.2 115 . ? F8A F8A C8 21.1(5) 115 115 ? C8 F8A C8 131.1(5) . 115 ? F8C F8C C8 167.6(6) 99 99 ? F8C F8C C8 9.74(5) 99 . ? C8 F8C C8 157.9(6) 99 . ? C9 C9 F9B 106(2) 99 99 ? C9 C9 F9C 98(2) 99 99 ? F9B C9 F9C 156(4) 99 99 ? C9 C9 F9C 58.748(5) 99 . ? F9B C9 F9C 164(2) 99 . ? F9C C9 F9C 39(2) 99 . ? C9 C9 F9B 50.882(7) 99 . ? F9B C9 F9B 55(2) 99 . ? F9C C9 F9B 148(2) 99 . ? F9C C9 F9B 109.5 . . ? C9 C9 F9A 121.579(13) 99 . ? F9B C9 F9A 81.8(11) 99 . ? F9C C9 F9A 90.1(11) 99 . ? F9C C9 F9A 109.5 . . ? F9B C9 F9A 109.5 . . ? C9 C9 O4 130.2(9) 99 . ? F9B C9 O4 74.0(18) 99 . ? F9C C9 O4 86.8(18) 99 . ? F9C C9 O4 111.2(11) . . ? F9B C9 O4 109.3(10) . . ? F9A C9 O4 107.9(9) . . ? C9 C9 F9A 42.5(9) 99 99 ? F9B C9 F9A 102.1(13) 99 99 ? F9C C9 F9A 98.9(15) 99 99 ? F9C C9 F9A 70.5(4) . 99 ? F9B C9 F9A 62.4(5) . 99 ? F9A C9 F9A 79.0(9) . 99 ? O4 C9 F9A 171.1(16) . 99 ? C9 C9 O4 36.9(6) 99 99 ? F9B C9 O4 98.6(18) 99 99 ? F9C C9 O4 97.5(18) 99 99 ? F9C C9 O4 66.8(8) . 99 ? F9B C9 O4 55.6(9) . 99 ? F9A C9 O4 157.8(6) . 99 ? O4 C9 O4 93.3(10) . 99 ? F9A C9 O4 79.2(13) 99 99 ? C9 F9A F9A 151.5 . 114 ? C9 F9A F9B 42.1(8) . 99 ? F9A F9A F9B 148.3(14) 114 99 ? C9 F9A C9 15.9(9) . 99 ? F9A F9A C9 157.58(9) 114 99 ? F9B F9A C9 48.0(7) 99 99 ? C9 F9A F9C 40.7(6) . 99 ? F9A F9A F9C 113.1(9) 114 99 ? F9B F9A F9C 80.8(7) 99 99 ? C9 F9A F9C 45.5(6) 99 99 ? F9B F9B C9 159.7(17) 120 99 ? F9B F9B F9B 90.0 120 99 ? C9 F9B F9B 74(2) 99 99 ? F9B F9B C9 139.3 120 . ? C9 F9B C9 23(2) 99 . ? F9B F9B C9 50.9 99 . ? F9B F9B F9B 51(2) 120 22 ? C9 F9B F9B 112(4) 99 22 ? F9B F9B F9B 39(2) 99 22 ? C9 F9B F9B 89(2) . 22 ? F9B F9B O4 114.4(9) 120 99 ? C9 F9B O4 63.9(11) 99 99 ? F9B F9B O4 114.1(9) 99 99 ? C9 F9B O4 79.0(10) . 99 ? F9B F9B O4 125.2(7) 22 99 ? F9B F9B F9A 142.3(5) 120 99 ? C9 F9B F9A 56.1(3) 99 99 ? F9B F9B F9A 104.4(14) 99 99 ? C9 F9B F9A 69.5(11) . 99 ? F9B F9B F9A 134(2) 22 99 ? O4 F9B F9A 91.5(10) 99 99 ? F9C F9C C9 82(2) 99 99 ? F9C F9C C9 58.7 99 . ? C9 F9C C9 24(2) 99 . ? F9C F9C F9A 108.0(13) 99 99 ? C9 F9C F9A 49.2(5) 99 99 ? C9 F9C F9A 64.0(10) . 99 ? F9C F9C O4 115.7(8) 99 99 ? C9 F9C O4 53.5(11) 99 99 ? C9 F9C O4 70.2(8) . 99 ? F9A F9C O4 78.3(9) 99 99 ? F10A C10 F10B 105.5 . . ? F10A C10 F10C 112.5 . . ? F10B C10 F10C 109.4 . . ? F10A C10 O6 115.5(10) . . ? F10B C10 O6 111.2(11) . . ? F10C C10 O6 102.7(10) . . ? F10A C10 C10 78.829(4) . 120 ? F10B C10 C10 154.375(6) . 120 ? F10C C10 C10 91.314(2) . 120 ? O6 C10 C10 47.3(11) . 120 ? C10 F10A F10A 133.2 . 182_545 ? C10 F10A F10A 101.2 . 120 ? F10A F10A F10A 120.0 182_545 120 ? C10 F10B F10B 121.3 . 182_545 ? C10 F10C C10 162.2(3) . 99 ? C11 C11 F11C 113(2) 99 99 ? C11 C11 F11B 103(2) 99 99 ? F11C C11 F11B 145(4) 99 99 ? C11 C11 F11C 49.130(9) 99 . ? F11C C11 F11C 63(2) 99 . ? F11B C11 F11C 152(2) 99 . ? C11 C11 F11A 121.450(11) 99 . ? F11C C11 F11A 73.4(10) 99 . ? F11B C11 F11A 87.4(10) 99 . ? F11C C11 F11A 105.7 . . ? C11 C11 F11B 58.616(7) 99 . ? F11C C11 F11B 171(2) 99 . ? F11B C11 F11B 44(2) 99 . ? F11C C11 F11B 107.7 . . ? F11A C11 F11B 109.5 . . ? C11 C11 O7 130.3(9) 99 . ? F11C C11 O7 75.2(18) 99 . ? F11B C11 O7 83.3(18) 99 . ? F11C C11 O7 114.7(11) . . ? F11A C11 O7 107.9(9) . . ? F11B C11 O7 111.1(11) . . ? C11 C11 F11A 45.1(10) 99 99 ? F11C C11 F11A 101.5(11) 99 99 ? F11B C11 F11A 102.4(13) 99 99 ? F11C C11 F11A 58.7(5) . 99 ? F11A C11 F11A 76.3(10) . 99 ? F11B C11 F11A 71.6(5) . 99 ? O7 C11 F11A 173.2(15) . 99 ? C11 C11 O7 38.7(6) 99 99 ? F11C C11 O7 107.0(18) 99 99 ? F11B C11 O7 101.2(17) 99 99 ? F11C C11 O7 59.0(9) . 99 ? F11A C11 O7 159.5(6) . 99 ? F11B C11 O7 67.2(9) . 99 ? O7 C11 O7 91.6(11) . 99 ? F11A C11 O7 83.7(14) 99 99 ? C11 C11 C11 90.002(6) 99 120 ? F11C C11 C11 28.9(16) 99 120 ? F11B C11 C11 158.7(12) 99 120 ? F11C C11 C11 44.227(1) . 120 ? F11A C11 C11 100.524(2) . 120 ? F11B C11 C11 144.637(5) . 120 ? O7 C11 C11 75.5(11) . 120 ? F11A C11 C11 98.73(16) 99 120 ? O7 C11 C11 78.1(9) 99 120 ? C11 C11 C11 76.7(12) 99 22 ? F11C C11 C11 40.2(9) 99 22 ? F11B C11 C11 163.23(15) 99 22 ? F11C C11 C11 32.1(11) . 22 ? F11A C11 C11 107.3(6) . 22 ? F11B C11 C11 132.4(11) . 22 ? O7 C11 C11 84.5(14) . 22 ? F11A C11 C11 89.2(12) 99 22 ? O7 C11 C11 67.7(11) 99 22 ? C11 C11 C11 13.3(12) 120 22 ? C11 F11A F11C 44.2(9) . 99 ? C11 F11A C11 13.4(10) . 99 ? F11C F11A C11 49.4(7) 99 99 ? C11 F11A F11B 42.3(7) . 99 ? F11C F11A F11B 82.9(6) 99 99 ? C11 F11A F11B 46.9(5) 99 99 ? F11B F11B C11 77(2) 99 99 ? F11B F11B C11 58.6 99 . ? C11 F11B C11 19(2) 99 . ? F11B F11B F11A 104.7(13) 99 99 ? C11 F11B F11A 50.3(4) 99 99 ? C11 F11B F11A 61.5(10) . 99 ? F11B F11B O7 112.7(8) 99 99 ? C11 F11B O7 55.0(11) 99 99 ? C11 F11B O7 68.0(9) . 99 ? F11A F11B O7 80.4(9) 99 99 ? C11 F11C C11 123(4) 22 99 ? C11 F11C F11C 68(2) 22 99 ? C11 F11C F11C 67(2) 99 99 ? C11 F11C C11 18(2) 22 120 ? C11 F11C C11 108(3) 99 120 ? F11C F11C C11 49.6(16) 99 120 ? C11 F11C C11 108(2) 22 . ? C11 F11C C11 18(2) 99 . ? F11C F11C C11 49.1 99 . ? C11 F11C C11 92.0(18) 120 . ? C11 F11C F11A 62(3) 22 22 ? C11 F11C F11A 162(2) 99 22 ? F11C F11C F11A 101.7(16) 99 22 ? C11 F11C F11A 71(3) 120 22 ? C11 F11C F11A 147.7(15) . 22 ? C11 F11C F11A 161(2) 22 99 ? C11 F11C F11A 62.39(9) 99 99 ? F11C F11C F11A 101.8(16) 99 99 ? C11 F11C F11A 147.9(19) 120 99 ? C11 F11C F11A 71.9(12) . 99 ? F11A F11C F11A 107.8(15) 22 99 ? C11 F11C O7 63.5(14) 22 22 ? C11 F11C O7 101.4(14) 99 22 ? F11C F11C O7 109.9(8) 99 22 ? C11 F11C O7 75.4(15) 120 22 ? C11 F11C O7 106.1(13) . 22 ? F11A F11C O7 96(3) 22 22 ? F11A F11C O7 135.1(19) 99 22 ? C11 F11C O7 101.1(7) 22 99 ? C11 F11C O7 63.9(10) 99 99 ? F11C F11C O7 110.0(9) 99 99 ? C11 F11C O7 105.9(7) 120 99 ? C11 F11C O7 75.9(10) . 99 ? F11A F11C O7 134(2) 22 99 ? F11A F11C O7 97.1(10) 99 99 ? O7 F11C O7 42.7(14) 22 99 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.36 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.994 _refine_diff_density_min -0.874 _refine_diff_density_rms 0.188