data_s2039 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H9 F N2 O S' _chemical_formula_weight 272.29 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 22.430(4) _cell_length_b 8.1478(16) _cell_length_c 13.522(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2471.2(9) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1438 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 22.43 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 0.266 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_absorpt_correction_T_min 0.9033 _exptl_absorpt_correction_T_max 0.9268 _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Bruker AXS SMART APEX' _diffrn_measurement_method '\f and \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 18748 _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_sigmaI/netI 0.0757 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 27.88 _reflns_number_total 5877 _reflns_number_gt 4134 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2002)' _computing_publication_material '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. ; _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^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _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 0.89(12) _refine_ls_number_reflns 5877 _refine_ls_number_parameters 354 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1001 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1638 _refine_ls_wR_factor_gt 0.1439 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _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 S1 S 0.03794(4) 0.07296(12) 0.84257(11) 0.0413(3) Uani 1 1 d . . . F11 F -0.14985(11) 0.1739(4) 0.6207(2) 0.0461(7) Uani 1 1 d . . . O1 O 0.21201(11) 0.3781(4) 0.7241(2) 0.0340(7) Uani 1 1 d . . . N11 N 0.03296(13) 0.3678(4) 0.7593(3) 0.0257(7) Uani 1 1 d . . . N12 N 0.12781(13) 0.2539(4) 0.7768(3) 0.0257(8) Uani 1 1 d . . . H12A H 0.1498 0.1716 0.7977 0.031 Uiso 1 1 calc R . . C101 C 0.05783(16) 0.5090(5) 0.7161(3) 0.0260(8) Uani 1 1 d . . . C102 C 0.02144(17) 0.6399(5) 0.6860(3) 0.0339(10) Uani 1 1 d . . . H10A H -0.0204 0.6357 0.6966 0.041 Uiso 1 1 calc R . . C103 C 0.0467(2) 0.7735(6) 0.6413(4) 0.0439(12) Uani 1 1 d . . . H10B H 0.0217 0.8598 0.6185 0.053 Uiso 1 1 calc R . . C104 C 0.1085(2) 0.7863(6) 0.6282(4) 0.0458(12) Uani 1 1 d . . . H10C H 0.1254 0.8817 0.5991 0.055 Uiso 1 1 calc R . . C105 C 0.14458(18) 0.6579(5) 0.6583(3) 0.0348(10) Uani 1 1 d . . . H10D H 0.1865 0.6645 0.6489 0.042 Uiso 1 1 calc R . . C106 C 0.11991(17) 0.5189(5) 0.7022(3) 0.0259(9) Uani 1 1 d . . . C107 C 0.15763(15) 0.3839(5) 0.7341(3) 0.0235(8) Uani 1 1 d . . . C108 C 0.06706(15) 0.2395(5) 0.7901(3) 0.0272(9) Uani 1 1 d . . . C109 C -0.03107(15) 0.3515(5) 0.7652(3) 0.0258(8) Uani 1 1 d . . . C110 C -0.06009(17) 0.2716(5) 0.6876(3) 0.0277(9) Uani 1 1 d . . . H11A H -0.0388 0.2310 0.6320 0.033 Uiso 1 1 calc R . . C111 C -0.12110(17) 0.2542(5) 0.6954(3) 0.0283(9) Uani 1 1 d . . . C112 C -0.15349(16) 0.3117(5) 0.7732(4) 0.0332(10) Uani 1 1 d . . . H11B H -0.1955 0.2976 0.7755 0.040 Uiso 1 1 calc R . . C113 C -0.12333(16) 0.3918(5) 0.8492(4) 0.0389(11) Uani 1 1 d . . . H11C H -0.1450 0.4336 0.9041 0.047 Uiso 1 1 calc R . . C114 C -0.06204(15) 0.4111(5) 0.8456(4) 0.0326(9) Uani 1 1 d . . . H11D H -0.0416 0.4648 0.8979 0.039 Uiso 1 1 calc R . . S2 S 0.27671(4) 0.44814(12) 0.33338(11) 0.0406(3) Uani 1 1 d . . . F21 F 0.08624(16) 0.2426(6) 0.5667(3) 0.0546(16) Uani 0.671(7) 1 d P A 1 F22 F 0.0928(3) 0.1043(9) 0.2431(5) 0.032(2) Uani 0.329(7) 1 d P A 2 O2 O 0.45585(10) 0.1651(4) 0.4487(2) 0.0341(7) Uani 1 1 d . . . N21 N 0.27683(12) 0.1531(4) 0.4184(2) 0.0230(7) Uani 1 1 d . . . N22 N 0.36896(14) 0.2776(4) 0.3975(3) 0.0261(8) Uani 1 1 d . . . H22A H 0.3895 0.3617 0.3751 0.031 Uiso 1 1 calc R . . C201 C 0.30428(15) 0.0137(5) 0.4604(3) 0.0249(8) Uani 1 1 d . . . C202 C 0.27145(17) -0.1233(5) 0.4884(3) 0.0303(9) Uani 1 1 d . . . H20A H 0.2294 -0.1247 0.4806 0.036 Uiso 1 1 calc R . . C203 C 0.30057(19) -0.2568(6) 0.5275(4) 0.0357(11) Uani 1 1 d . . . H20B H 0.2780 -0.3504 0.5464 0.043 Uiso 1 1 calc R . . C204 C 0.36208(19) -0.2587(6) 0.5403(4) 0.0398(11) Uani 1 1 d . . . H20C H 0.3813 -0.3521 0.5676 0.048 Uiso 1 1 calc R . . C205 C 0.39442(17) -0.1241(6) 0.5129(3) 0.0346(10) Uani 1 1 d . . . H20D H 0.4364 -0.1236 0.5218 0.042 Uiso 1 1 calc R . . C206 C 0.36631(15) 0.0124(5) 0.4722(3) 0.0259(9) Uani 1 1 d . . . C207 C 0.40124(15) 0.1534(5) 0.4406(3) 0.0279(9) Uani 1 1 d . . . C208 C 0.30857(16) 0.2849(5) 0.3858(3) 0.0281(9) Uani 1 1 d . . . C209 C 0.21210(15) 0.1588(4) 0.4129(3) 0.0242(8) Uani 1 1 d . . . C210 C 0.18090(16) 0.2046(6) 0.4964(3) 0.0319(10) Uani 1 1 d . A . H21A H 0.2007 0.2322 0.5563 0.038 Uiso 1 1 calc R . . C211 C 0.11953(17) 0.2081(6) 0.4887(4) 0.0359(11) Uani 1 1 d . . . H21E H 0.0971 0.2395 0.5452 0.043 Uiso 0.329(7) 1 calc PR A 2 C212 C 0.08926(16) 0.1689(5) 0.4041(3) 0.0326(10) Uani 1 1 d . A . H21B H 0.0470 0.1730 0.4014 0.039 Uiso 1 1 calc R . . C213 C 0.12225(16) 0.1233(5) 0.3233(4) 0.0356(10) Uani 1 1 d . . . H21D H 0.1022 0.0962 0.2636 0.043 Uiso 0.671(7) 1 calc PR A 1 C214 C 0.18413(15) 0.1155(5) 0.3259(3) 0.0277(8) Uani 1 1 d . A . H21C H 0.2064 0.0816 0.2698 0.033 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 S1 0.0142(4) 0.0248(5) 0.0848(9) 0.0117(6) -0.0020(6) -0.0006(4) F11 0.0295(13) 0.0531(17) 0.0557(17) -0.0063(15) -0.0052(12) -0.0111(12) O1 0.0134(13) 0.0423(18) 0.0464(17) -0.0043(15) 0.0017(12) -0.0021(12) N11 0.0108(13) 0.0217(16) 0.044(2) -0.0020(15) -0.0006(13) -0.0007(12) N12 0.0122(13) 0.0223(16) 0.043(2) 0.0008(14) -0.0007(13) 0.0031(13) C101 0.0190(17) 0.025(2) 0.034(2) -0.0051(17) 0.0004(16) -0.0027(16) C102 0.0198(19) 0.030(2) 0.052(3) 0.003(2) -0.0010(19) 0.0021(17) C103 0.041(3) 0.035(3) 0.056(4) 0.011(2) -0.004(2) 0.004(2) C104 0.036(2) 0.039(3) 0.062(3) 0.013(2) 0.007(2) -0.007(2) C105 0.027(2) 0.032(2) 0.045(3) -0.001(2) 0.0063(19) -0.0093(18) C106 0.0184(17) 0.029(2) 0.031(2) -0.0034(17) 0.0011(15) -0.0053(16) C107 0.0131(16) 0.028(2) 0.029(2) -0.0087(16) 0.0010(15) -0.0043(14) C108 0.0135(16) 0.024(2) 0.044(3) -0.0012(17) -0.0004(16) -0.0016(15) C109 0.0116(16) 0.0204(18) 0.046(2) 0.0043(18) 0.0007(16) 0.0003(14) C110 0.0208(17) 0.031(2) 0.031(2) 0.0028(18) 0.0014(16) 0.0025(16) C111 0.0231(19) 0.023(2) 0.039(2) -0.0009(17) -0.0048(17) -0.0013(16) C112 0.0111(17) 0.031(2) 0.057(3) 0.000(2) -0.0004(18) -0.0006(15) C113 0.0189(17) 0.041(2) 0.057(3) -0.015(2) 0.005(2) 0.0060(16) C114 0.0170(16) 0.030(2) 0.051(3) -0.009(2) -0.004(2) 0.0039(15) S2 0.0139(4) 0.0248(5) 0.0831(9) 0.0109(6) 0.0004(6) 0.0012(3) F21 0.0213(19) 0.089(4) 0.053(3) -0.028(2) 0.0054(18) 0.003(2) F22 0.020(3) 0.049(5) 0.027(4) -0.005(3) -0.002(3) 0.000(3) O2 0.0104(12) 0.0444(18) 0.0476(18) 0.0001(15) -0.0001(12) 0.0004(12) N21 0.0094(12) 0.0222(16) 0.0374(18) -0.0040(14) 0.0017(12) 0.0001(12) N22 0.0148(15) 0.0235(17) 0.040(2) -0.0020(15) 0.0030(13) -0.0012(13) C201 0.0171(17) 0.028(2) 0.030(2) -0.0034(17) 0.0020(15) -0.0008(15) C202 0.0225(18) 0.029(2) 0.040(2) -0.0018(19) 0.0024(17) -0.0033(16) C203 0.033(2) 0.034(2) 0.040(3) 0.0071(19) 0.0078(19) -0.0003(19) C204 0.034(2) 0.046(3) 0.040(3) 0.013(2) -0.001(2) 0.011(2) C205 0.0228(19) 0.046(3) 0.035(2) 0.0035(19) -0.0005(17) 0.0070(18) C206 0.0148(17) 0.035(2) 0.028(2) 0.0006(17) 0.0011(15) 0.0003(17) C207 0.0136(16) 0.035(2) 0.035(2) -0.0040(19) 0.0011(15) 0.0037(16) C208 0.0126(16) 0.030(2) 0.042(3) -0.0035(18) 0.0010(16) -0.0023(15) C209 0.0130(16) 0.0194(18) 0.040(2) -0.0024(17) 0.0023(16) -0.0009(14) C210 0.0157(17) 0.040(2) 0.039(3) -0.009(2) 0.0017(17) 0.0020(17) C211 0.0210(19) 0.041(3) 0.045(3) -0.006(2) 0.0117(19) 0.0025(18) C212 0.0108(16) 0.032(2) 0.055(3) -0.003(2) 0.0013(18) -0.0034(16) C213 0.0181(17) 0.038(2) 0.051(3) -0.005(2) -0.004(2) -0.0041(16) C214 0.0156(16) 0.032(2) 0.035(2) -0.006(2) -0.0006(17) 0.0012(14) _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 S1 C108 1.665(4) . ? F11 C111 1.366(5) . ? O1 C107 1.228(4) . ? N11 C108 1.361(5) . ? N11 C101 1.406(5) . ? N11 C109 1.445(4) . ? N12 C107 1.379(5) . ? N12 C108 1.380(5) . ? C101 C102 1.403(6) . ? C101 C106 1.407(5) . ? C102 C103 1.369(6) . ? C103 C104 1.401(6) . ? C104 C105 1.384(6) . ? C105 C106 1.393(6) . ? C106 C107 1.453(6) . ? C109 C114 1.378(6) . ? C109 C110 1.395(6) . ? C110 C111 1.380(5) . ? C111 C112 1.361(6) . ? C112 C113 1.393(6) . ? C113 C114 1.384(5) . ? S2 C208 1.668(4) . ? F21 C211 1.323(6) . ? F22 C213 1.279(8) . ? O2 C207 1.234(4) . ? N21 C208 1.362(5) . ? N21 C201 1.411(5) . ? N21 C209 1.455(4) . ? N22 C208 1.365(5) . ? N22 C207 1.373(5) . ? C201 C202 1.390(5) . ? C201 C206 1.401(5) . ? C202 C203 1.374(6) . ? C203 C204 1.390(6) . ? C204 C205 1.366(6) . ? C205 C206 1.392(6) . ? C206 C207 1.455(6) . ? C209 C214 1.378(5) . ? C209 C210 1.380(6) . ? C210 C211 1.381(5) . ? C211 C212 1.368(6) . ? C212 C213 1.371(6) . ? C213 C214 1.390(5) . ? 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 C108 N11 C101 122.2(3) . . ? C108 N11 C109 118.1(3) . . ? C101 N11 C109 119.5(3) . . ? C107 N12 C108 126.8(3) . . ? C102 C101 N11 120.8(3) . . ? C102 C101 C106 119.6(4) . . ? N11 C101 C106 119.7(3) . . ? C103 C102 C101 119.5(4) . . ? C102 C103 C104 121.6(4) . . ? C105 C104 C103 119.0(4) . . ? C104 C105 C106 120.5(4) . . ? C105 C106 C101 119.8(4) . . ? C105 C106 C107 120.7(4) . . ? C101 C106 C107 119.6(3) . . ? O1 C107 N12 119.9(4) . . ? O1 C107 C106 125.1(4) . . ? N12 C107 C106 115.0(3) . . ? N11 C108 N12 116.7(3) . . ? N11 C108 S1 122.4(3) . . ? N12 C108 S1 120.8(3) . . ? C114 C109 C110 121.5(3) . . ? C114 C109 N11 120.8(4) . . ? C110 C109 N11 117.7(4) . . ? C111 C110 C109 116.9(4) . . ? C112 C111 F11 119.0(3) . . ? C112 C111 C110 123.6(4) . . ? F11 C111 C110 117.4(4) . . ? C111 C112 C113 118.2(3) . . ? C114 C113 C112 120.6(4) . . ? C109 C114 C113 119.2(4) . . ? C208 N21 C201 122.5(3) . . ? C208 N21 C209 118.7(3) . . ? C201 N21 C209 118.8(3) . . ? C208 N22 C207 127.2(3) . . ? C202 C201 C206 119.3(4) . . ? C202 C201 N21 121.7(3) . . ? C206 C201 N21 119.0(3) . . ? C203 C202 C201 119.2(4) . . ? C202 C203 C204 121.9(4) . . ? C205 C204 C203 119.0(4) . . ? C204 C205 C206 120.5(4) . . ? C205 C206 C201 120.1(4) . . ? C205 C206 C207 120.2(3) . . ? C201 C206 C207 119.7(4) . . ? O2 C207 N22 120.3(4) . . ? O2 C207 C206 124.7(4) . . ? N22 C207 C206 115.0(3) . . ? N21 C208 N22 116.5(3) . . ? N21 C208 S2 122.8(3) . . ? N22 C208 S2 120.6(3) . . ? C214 C209 C210 122.4(3) . . ? C214 C209 N21 119.3(3) . . ? C210 C209 N21 118.2(3) . . ? C209 C210 C211 116.7(4) . . ? F21 C211 C212 115.9(4) . . ? F21 C211 C210 120.4(4) . . ? C212 C211 C210 123.6(4) . . ? C211 C212 C213 117.5(3) . . ? F22 C213 C212 115.5(4) . . ? F22 C213 C214 122.1(5) . . ? C212 C213 C214 122.1(4) . . ? C209 C214 C213 117.7(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C108 N11 C101 C102 -179.3(4) . . . . ? C109 N11 C101 C102 5.1(6) . . . . ? C108 N11 C101 C106 1.1(6) . . . . ? C109 N11 C101 C106 -174.4(4) . . . . ? N11 C101 C102 C103 -177.9(4) . . . . ? C106 C101 C102 C103 1.7(7) . . . . ? C101 C102 C103 C104 -2.6(8) . . . . ? C102 C103 C104 C105 2.3(9) . . . . ? C103 C104 C105 C106 -0.9(8) . . . . ? C104 C105 C106 C101 0.0(6) . . . . ? C104 C105 C106 C107 -179.9(4) . . . . ? C102 C101 C106 C105 -0.4(6) . . . . ? N11 C101 C106 C105 179.2(4) . . . . ? C102 C101 C106 C107 179.5(4) . . . . ? N11 C101 C106 C107 -0.9(6) . . . . ? C108 N12 C107 O1 -177.7(4) . . . . ? C108 N12 C107 C106 1.1(6) . . . . ? C105 C106 C107 O1 -1.4(6) . . . . ? C101 C106 C107 O1 178.7(4) . . . . ? C105 C106 C107 N12 179.8(4) . . . . ? C101 C106 C107 N12 -0.1(5) . . . . ? C101 N11 C108 N12 -0.2(6) . . . . ? C109 N11 C108 N12 175.4(4) . . . . ? C101 N11 C108 S1 179.2(3) . . . . ? C109 N11 C108 S1 -5.2(5) . . . . ? C107 N12 C108 N11 -1.0(6) . . . . ? C107 N12 C108 S1 179.6(3) . . . . ? C108 N11 C109 C114 95.4(5) . . . . ? C101 N11 C109 C114 -89.0(5) . . . . ? C108 N11 C109 C110 -83.8(5) . . . . ? C101 N11 C109 C110 91.9(4) . . . . ? C114 C109 C110 C111 -0.4(6) . . . . ? N11 C109 C110 C111 178.7(3) . . . . ? C109 C110 C111 C112 0.7(6) . . . . ? C109 C110 C111 F11 -179.0(3) . . . . ? F11 C111 C112 C113 179.3(4) . . . . ? C110 C111 C112 C113 -0.3(7) . . . . ? C111 C112 C113 C114 -0.4(7) . . . . ? C110 C109 C114 C113 -0.3(6) . . . . ? N11 C109 C114 C113 -179.4(4) . . . . ? C112 C113 C114 C109 0.6(7) . . . . ? C208 N21 C201 C202 -176.5(4) . . . . ? C209 N21 C201 C202 5.8(5) . . . . ? C208 N21 C201 C206 2.1(6) . . . . ? C209 N21 C201 C206 -175.6(4) . . . . ? C206 C201 C202 C203 0.3(6) . . . . ? N21 C201 C202 C203 178.9(4) . . . . ? C201 C202 C203 C204 0.2(7) . . . . ? C202 C203 C204 C205 -0.2(7) . . . . ? C203 C204 C205 C206 -0.5(7) . . . . ? C204 C205 C206 C201 1.0(7) . . . . ? C204 C205 C206 C207 -178.2(4) . . . . ? C202 C201 C206 C205 -1.0(6) . . . . ? N21 C201 C206 C205 -179.6(4) . . . . ? C202 C201 C206 C207 178.3(4) . . . . ? N21 C201 C206 C207 -0.3(6) . . . . ? C208 N22 C207 O2 -178.0(4) . . . . ? C208 N22 C207 C206 3.1(6) . . . . ? C205 C206 C207 O2 -1.6(7) . . . . ? C201 C206 C207 O2 179.1(4) . . . . ? C205 C206 C207 N22 177.2(4) . . . . ? C201 C206 C207 N22 -2.0(6) . . . . ? C201 N21 C208 N22 -1.2(6) . . . . ? C209 N21 C208 N22 176.5(3) . . . . ? C201 N21 C208 S2 178.4(3) . . . . ? C209 N21 C208 S2 -3.9(5) . . . . ? C207 N22 C208 N21 -1.6(6) . . . . ? C207 N22 C208 S2 178.8(3) . . . . ? C208 N21 C209 C214 84.6(4) . . . . ? C201 N21 C209 C214 -97.6(4) . . . . ? C208 N21 C209 C210 -96.6(5) . . . . ? C201 N21 C209 C210 81.1(5) . . . . ? C214 C209 C210 C211 -1.1(6) . . . . ? N21 C209 C210 C211 -179.8(4) . . . . ? C209 C210 C211 F21 176.6(4) . . . . ? C209 C210 C211 C212 0.2(7) . . . . ? F21 C211 C212 C213 -176.4(4) . . . . ? C210 C211 C212 C213 0.2(7) . . . . ? C211 C212 C213 F22 -173.0(5) . . . . ? C211 C212 C213 C214 0.4(7) . . . . ? C210 C209 C214 C213 1.7(6) . . . . ? N21 C209 C214 C213 -179.7(3) . . . . ? F22 C213 C214 C209 171.7(5) . . . . ? C212 C213 C214 C209 -1.3(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.971 _refine_diff_density_min -0.325 _refine_diff_density_rms 0.087