_publ_section_references
;
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999).
SIR97, J. Appl. Cryst. 32, 115-119.

Bruker (2009). SAINT V7.68A, Bruker AXS, Inc., Madison, WI, USA.

Bruker (2010). APEX2 V2010.3-0, Bruker AXS, Inc., Madison, WI, USA.

Sheldrick, G. M. (2008). SADABS V2008/1, University of G\"ottingen, Germany.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
 
data_ubsc09 
  
_vrf_PLAT301_ubsc09 
; 
PROBLEM: _G Note: Main Residue  Disorder ................... 9.00 Perc. 
RESPONSE: One CF~3~ group is modeled as disordered over three positions 
(65:26:09). 
; 
  
_vrf_PLAT860_ubsc09 
; 
PROBLEM: _G Note: Number of Least-Squares Restraints ....... 76 
RESPONSE: The geometries of all three orientations of the CF~3~ disorder 
were restrained to be similar. The anisotropic displacement parameters 
of nearly isopositional atoms (from different orientations) were 
constrained to be equivalent. 
; 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ubsc09 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C28 H25 F6 N O2 S' 
_chemical_formula_sum             'C28 H25 F6 N O2 S' 
_chemical_formula_weight          553.55 
  
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            monoclinic 
_symmetry_space_group_name_H-M    'P 1 21/n 1' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    8.6805(13) 
_cell_length_b                    30.772(5) 
_cell_length_c                    9.6433(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.703(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2479.8(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100.0(1) 
_cell_measurement_reflns_used     3723 
_cell_measurement_theta_min       2.56 
_cell_measurement_theta_max       36.25 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.483 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1144 
_exptl_absorpt_coefficient_mu     0.204 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9266 
_exptl_absorpt_correction_T_max   0.9799 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2008)' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       100.0(1) 
_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   'Bruker SMART APEX II CCD Platform' 
_diffrn_measurement_method        'area detector, \w scans per \f' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             85396 
_diffrn_reflns_av_R_equivalents   0.0655 
_diffrn_reflns_av_sigmaI/netI     0.0485 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -53 
_diffrn_reflns_limit_k_max        52 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.29 
_diffrn_reflns_theta_max          37.78 
_reflns_number_total              13254 
_reflns_number_gt                 9019 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX2 (Bruker, 2010)' 
_computing_cell_refinement        'SAINT (Bruker, 2009)' 
_computing_data_reduction         'SAINT (Bruker, 2009)' 
_computing_structure_solution     'SIR97 (Altomare et al., 1999)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)' 
_computing_publication_material   'SHELXTL (Sheldrick, 2008)' 
  
_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. 
  
 One CF~3~ group is modeled as disordered over three positions (65:26:09). 
 The geometries of all three orientations of the CF~3~ disorder were 
 restrained to be similar. The anisotropic displacement parameters of 
 nearly isopositional atoms (from different orientations) were constrained 
 to be equivalent. 
; 
  
_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^)+(0.0656P)^2^+0.4902P] 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          13254 
_refine_ls_number_parameters      407 
_refine_ls_number_restraints      76 
_refine_ls_R_factor_all           0.0835 
_refine_ls_R_factor_gt            0.0502 
_refine_ls_wR_factor_ref          0.1397 
_refine_ls_wR_factor_gt           0.1238 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.001 
_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 0.43725(3) 0.987621(8) 0.76161(3) 0.01654(6) Uani 1 1 d . . . 
O1 O 0.59209(10) 0.97258(3) 0.84104(9) 0.02145(16) Uani 1 1 d . . . 
O2 O 0.40714(11) 1.03334(3) 0.73747(10) 0.02149(16) Uani 1 1 d . . . 
N1 N 0.39898(11) 0.96522(3) 0.60200(10) 0.01604(15) Uani 1 1 d . . . 
C1 C 0.28937(12) 0.90121(3) 0.46610(11) 0.01408(16) Uani 1 1 d . . . 
C2 C 0.22896(13) 0.94308(3) 0.38117(11) 0.01603(17) Uani 1 1 d . . . 
H2A H 0.2933 0.9498 0.3134 0.019 Uiso 1 1 calc R . . 
H2B H 0.1153 0.9401 0.3260 0.019 Uiso 1 1 calc R . . 
C3 C 0.24856(14) 0.97836(3) 0.49505(12) 0.01828(19) Uani 1 1 d . . . 
H3A H 0.2590 1.0074 0.4545 0.022 Uiso 1 1 calc R . . 
H3B H 0.1573 0.9786 0.5382 0.022 Uiso 1 1 calc R . . 
C4 C 0.42799(12) 0.91766(3) 0.59438(11) 0.01460(16) Uani 1 1 d . . . 
H4A H 0.4181 0.9037 0.6852 0.018 Uiso 1 1 calc R . . 
C5 C 0.34994(13) 0.86894(3) 0.37131(11) 0.01581(17) Uani 1 1 d . . . 
H5A H 0.2588 0.8512 0.3158 0.019 Uiso 1 1 calc R . . 
H5B H 0.3927 0.8854 0.3016 0.019 Uiso 1 1 calc R . . 
C6 C 0.47806(13) 0.83922(3) 0.45678(11) 0.01540(17) Uani 1 1 d . . . 
C7 C 0.47839(13) 0.79464(3) 0.43455(12) 0.01728(18) Uani 1 1 d . . . 
H7 H 0.3902 0.7810 0.3686 0.021 Uiso 1 1 calc R . . 
C8 C 0.60927(14) 0.77003(3) 0.50995(12) 0.01837(19) Uani 1 1 d . . . 
C9 C 0.73825(14) 0.78967(4) 0.60721(13) 0.0205(2) Uani 1 1 d . . . 
H9 H 0.8279 0.7728 0.6568 0.025 Uiso 1 1 calc R . . 
C10 C 0.73558(13) 0.83412(4) 0.63169(12) 0.01887(19) Uani 1 1 d . . . 
H10 H 0.8225 0.8475 0.6999 0.023 Uiso 1 1 calc R . . 
C11 C 0.60627(12) 0.85913(3) 0.55691(11) 0.01556(17) Uani 1 1 d . . . 
C12 C 0.59370(12) 0.90751(3) 0.57525(12) 0.01642(17) Uani 1 1 d . . . 
H12A H 0.6085 0.9228 0.4895 0.020 Uiso 1 1 calc R . . 
H12B H 0.6778 0.9174 0.6607 0.020 Uiso 1 1 calc R . . 
C13 C 0.16206(13) 0.88011(3) 0.53154(12) 0.01725(18) Uani 1 1 d . . . 
H13A H 0.2134 0.8561 0.5961 0.021 Uiso 1 1 calc R . . 
H13B H 0.1266 0.9021 0.5912 0.021 Uiso 1 1 calc R . . 
C14 C 0.01676(13) 0.86240(3) 0.42293(12) 0.01767(18) Uani 1 1 d . A . 
C15 C -0.11696(13) 0.88834(4) 0.36434(12) 0.01797(18) Uani 1 1 d . . . 
H15 H -0.1187 0.9174 0.3971 0.022 Uiso 1 1 calc R . . 
C16 C -0.24732(13) 0.87254(4) 0.25932(13) 0.01923(19) Uani 1 1 d . A . 
H16 H -0.3369 0.8907 0.2198 0.023 Uiso 1 1 calc R . . 
C17 C -0.24588(13) 0.82982(4) 0.21230(13) 0.01979(19) Uani 1 1 d D . . 
C18 C -0.11659(14) 0.80289(4) 0.27239(14) 0.0226(2) Uani 1 1 d . A . 
H18 H -0.1169 0.7735 0.2417 0.027 Uiso 1 1 calc R . . 
C19 C 0.01274(14) 0.81911(4) 0.37738(14) 0.0214(2) Uani 1 1 d . . . 
H19 H 0.1003 0.8005 0.4193 0.026 Uiso 1 1 calc R A . 
C20 C 0.61407(16) 0.72233(4) 0.48125(13) 0.0241(2) Uani 1 1 d . . . 
F1 F 0.46826(12) 0.70497(3) 0.43171(12) 0.0435(3) Uani 1 1 d . . . 
F2 F 0.69374(15) 0.71300(3) 0.38437(11) 0.0472(3) Uani 1 1 d . . . 
F3 F 0.68613(11) 0.69973(2) 0.59996(9) 0.02958(17) Uani 1 1 d . . . 
C21 C -0.3850(6) 0.8142(2) 0.0944(6) 0.0235(6) Uani 0.650(4) 1 d PD A 1 
F4 F -0.4136(10) 0.7721(2) 0.1056(10) 0.0440(18) Uani 0.650(4) 1 d PDU A 1 
F5 F -0.3598(7) 0.8197(3) -0.0342(5) 0.058(2) Uani 0.650(4) 1 d PDU A 1 
F6 F -0.5198(5) 0.8355(2) 0.0902(6) 0.0364(8) Uani 0.650(4) 1 d PDU A 1 
C21' C -0.3752(15) 0.8102(5) 0.0932(14) 0.0235(6) Uani 0.259(9) 1 d PD A 5 
F4' F -0.433(3) 0.7732(6) 0.129(2) 0.036(2) Uani 0.259(9) 1 d PDU A 5 
F5' F -0.333(2) 0.8022(6) -0.0264(17) 0.057(3) Uani 0.259(9) 1 d PDU A 5 
F6' F -0.5022(12) 0.8366(4) 0.0484(13) 0.044(2) Uani 0.259(9) 1 d PDU A 5 
C21" C -0.375(2) 0.8150(7) 0.0843(18) 0.0235(6) Uani 0.091(9) 1 d PD A 7 
F4" F -0.368(3) 0.7730(5) 0.055(3) 0.046(4) Uani 0.091(9) 1 d PDU A 7 
F5" F -0.393(4) 0.8360(11) -0.038(3) 0.056(6) Uani 0.091(9) 1 d PDU A 7 
F6" F -0.5155(19) 0.8192(9) 0.115(2) 0.037(3) Uani 0.091(9) 1 d PDU A 7 
C22 C 0.29381(13) 0.96663(3) 0.84181(11) 0.01721(18) Uani 1 1 d . . . 
C23 C 0.14334(15) 0.98617(4) 0.81279(12) 0.01992(19) Uani 1 1 d . . . 
H23 H 0.1228 1.0124 0.7591 0.024 Uiso 1 1 calc R . . 
C24 C 0.02399(15) 0.96703(4) 0.86286(13) 0.0211(2) Uani 1 1 d . . . 
H24 H -0.0785 0.9803 0.8432 0.025 Uiso 1 1 calc R . . 
C25 C 0.05325(15) 0.92832(4) 0.94213(12) 0.01997(19) Uani 1 1 d . . . 
C26 C 0.20518(15) 0.90983(4) 0.97235(12) 0.0208(2) Uani 1 1 d . . . 
H26 H 0.2267 0.8839 1.0279 0.025 Uiso 1 1 calc R . . 
C27 C 0.32575(14) 0.92858(4) 0.92278(12) 0.01918(19) Uani 1 1 d . . . 
H27 H 0.4288 0.9156 0.9438 0.023 Uiso 1 1 calc R . . 
C28 C -0.07587(16) 0.90757(4) 0.99607(14) 0.0256(2) Uani 1 1 d . . . 
H28A H -0.0272 0.8900 1.0816 0.038 Uiso 1 1 calc R . . 
H28B H -0.1417 0.8889 0.9207 0.038 Uiso 1 1 calc R . . 
H28C H -0.1431 0.9302 1.0211 0.038 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 0.01789(12) 0.01363(10) 0.01804(11) -0.00147(8) 0.00476(9) -0.00060(8) 
O1 0.0175(4) 0.0220(4) 0.0223(4) -0.0032(3) 0.0012(3) 0.0002(3) 
O2 0.0279(4) 0.0127(3) 0.0252(4) -0.0013(3) 0.0094(3) -0.0010(3) 
N1 0.0175(4) 0.0132(3) 0.0171(4) -0.0004(3) 0.0042(3) 0.0007(3) 
C1 0.0133(4) 0.0136(4) 0.0153(4) 0.0010(3) 0.0038(3) 0.0000(3) 
C2 0.0159(4) 0.0151(4) 0.0167(4) 0.0023(3) 0.0036(3) 0.0001(3) 
C3 0.0186(5) 0.0151(4) 0.0200(5) 0.0013(3) 0.0032(4) 0.0027(3) 
C4 0.0150(4) 0.0125(4) 0.0160(4) 0.0001(3) 0.0037(3) -0.0003(3) 
C5 0.0155(4) 0.0161(4) 0.0151(4) -0.0006(3) 0.0028(3) 0.0007(3) 
C6 0.0155(4) 0.0154(4) 0.0155(4) -0.0003(3) 0.0046(3) 0.0006(3) 
C7 0.0182(4) 0.0159(4) 0.0173(4) -0.0010(3) 0.0041(4) 0.0003(3) 
C8 0.0210(5) 0.0149(4) 0.0189(4) 0.0001(3) 0.0049(4) 0.0023(4) 
C9 0.0199(5) 0.0189(4) 0.0212(5) 0.0009(4) 0.0031(4) 0.0045(4) 
C10 0.0161(4) 0.0188(4) 0.0203(5) -0.0005(4) 0.0025(4) 0.0011(4) 
C11 0.0143(4) 0.0158(4) 0.0172(4) 0.0000(3) 0.0051(3) 0.0006(3) 
C12 0.0136(4) 0.0158(4) 0.0196(4) -0.0005(3) 0.0040(3) -0.0005(3) 
C13 0.0162(4) 0.0178(4) 0.0181(4) 0.0017(3) 0.0053(3) -0.0018(3) 
C14 0.0155(4) 0.0177(4) 0.0206(5) 0.0021(3) 0.0062(4) -0.0019(3) 
C15 0.0159(4) 0.0175(4) 0.0223(5) 0.0002(3) 0.0083(4) -0.0004(3) 
C16 0.0141(4) 0.0216(5) 0.0234(5) 0.0013(4) 0.0074(4) 0.0000(4) 
C17 0.0146(4) 0.0215(5) 0.0235(5) 0.0002(4) 0.0056(4) -0.0041(4) 
C18 0.0190(5) 0.0164(4) 0.0315(6) -0.0002(4) 0.0053(4) -0.0024(4) 
C19 0.0171(5) 0.0157(4) 0.0304(6) 0.0025(4) 0.0044(4) -0.0014(4) 
C20 0.0301(6) 0.0177(5) 0.0216(5) 0.0000(4) 0.0021(4) 0.0033(4) 
F1 0.0379(5) 0.0177(3) 0.0590(6) -0.0029(4) -0.0143(4) -0.0010(3) 
F2 0.0886(8) 0.0245(4) 0.0397(5) -0.0007(4) 0.0362(5) 0.0142(5) 
F3 0.0384(5) 0.0188(3) 0.0265(4) 0.0053(3) 0.0002(3) 0.0058(3) 
C21 0.0165(8) 0.0264(12) 0.0276(6) -0.0017(7) 0.0060(6) -0.0031(7) 
F4 0.040(3) 0.0239(12) 0.054(4) -0.0077(17) -0.012(2) -0.0086(15) 
F5 0.032(3) 0.119(7) 0.0214(11) -0.004(3) 0.0066(17) -0.025(4) 
F6 0.0143(8) 0.0406(17) 0.0483(19) -0.0156(17) -0.0019(10) 0.0038(9) 
C21' 0.0165(8) 0.0264(12) 0.0276(6) -0.0017(7) 0.0060(6) -0.0031(7) 
F4' 0.038(4) 0.031(4) 0.035(3) 0.002(3) 0.006(2) -0.023(3) 
F5' 0.029(4) 0.112(10) 0.030(3) -0.020(5) 0.011(3) -0.022(5) 
F6' 0.029(3) 0.028(2) 0.064(5) -0.008(3) -0.008(3) 0.007(2) 
C21" 0.0165(8) 0.0264(12) 0.0276(6) -0.0017(7) 0.0060(6) -0.0031(7) 
F4" 0.048(7) 0.027(4) 0.053(7) -0.011(5) -0.005(5) -0.009(5) 
F5" 0.044(11) 0.076(12) 0.036(7) 0.007(8) -0.012(7) -0.015(8) 
F6" 0.015(4) 0.047(6) 0.046(5) -0.013(6) 0.004(4) -0.001(5) 
C22 0.0202(5) 0.0154(4) 0.0158(4) 0.0000(3) 0.0044(4) 0.0009(3) 
C23 0.0236(5) 0.0170(4) 0.0207(5) 0.0022(4) 0.0087(4) 0.0046(4) 
C24 0.0225(5) 0.0208(5) 0.0213(5) 0.0017(4) 0.0080(4) 0.0032(4) 
C25 0.0244(5) 0.0193(4) 0.0174(4) -0.0002(3) 0.0077(4) -0.0002(4) 
C26 0.0266(5) 0.0183(4) 0.0183(4) 0.0032(4) 0.0072(4) 0.0011(4) 
C27 0.0214(5) 0.0182(4) 0.0172(4) 0.0016(3) 0.0038(4) 0.0023(4) 
C28 0.0281(6) 0.0267(6) 0.0250(5) 0.0007(4) 0.0123(5) -0.0029(5) 
  
_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 O1 1.4318(9) . ? 
S1 O2 1.4385(9) . ? 
S1 N1 1.6364(10) . ? 
S1 C22 1.7570(12) . ? 
N1 C3 1.4843(14) . ? 
N1 C4 1.4900(13) . ? 
C1 C5 1.5357(14) . ? 
C1 C2 1.5407(14) . ? 
C1 C13 1.5551(15) . ? 
C1 C4 1.5585(14) . ? 
C2 C3 1.5206(15) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C12 1.5311(15) . ? 
C4 H4A 1.0000 . ? 
C5 C6 1.5020(15) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 C7 1.3886(15) . ? 
C6 C11 1.4018(15) . ? 
C7 C8 1.3948(15) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.3892(16) . ? 
C8 C20 1.4963(16) . ? 
C9 C10 1.3893(16) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.3908(15) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.5067(15) . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C14 1.5066(15) . ? 
C13 H13A 0.9900 . ? 
C13 H13B 0.9900 . ? 
C14 C15 1.3960(16) . ? 
C14 C19 1.4001(16) . ? 
C15 C16 1.3865(16) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.3918(17) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.3893(17) . ? 
C17 C21 1.496(3) . ? 
C17 C21" 1.496(8) . ? 
C17 C21' 1.499(7) . ? 
C18 C19 1.3855(17) . ? 
C18 H18 0.9500 . ? 
C19 H19 0.9500 . ? 
C20 F2 1.3354(16) . ? 
C20 F1 1.3373(16) . ? 
C20 F3 1.3409(14) . ? 
C21 F5 1.327(6) . ? 
C21 F4 1.329(6) . ? 
C21 F6 1.333(6) . ? 
C21' F5' 1.324(13) . ? 
C21' F4' 1.330(13) . ? 
C21' F6' 1.344(13) . ? 
C21" F5" 1.317(16) . ? 
C21" F4" 1.328(15) . ? 
C21" F6" 1.338(16) . ? 
C22 C27 1.3931(15) . ? 
C22 C23 1.3957(16) . ? 
C23 C24 1.3872(17) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.4009(16) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.3929(17) . ? 
C25 C28 1.5001(17) . ? 
C26 C27 1.3883(17) . ? 
C26 H26 0.9500 . ? 
C27 H27 0.9500 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
  
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 
O1 S1 O2 120.39(5) . . ? 
O1 S1 N1 106.81(5) . . ? 
O2 S1 N1 106.15(5) . . ? 
O1 S1 C22 108.67(5) . . ? 
O2 S1 C22 108.14(5) . . ? 
N1 S1 C22 105.76(5) . . ? 
C3 N1 C4 111.22(8) . . ? 
C3 N1 S1 117.07(7) . . ? 
C4 N1 S1 117.79(7) . . ? 
C5 C1 C2 110.27(8) . . ? 
C5 C1 C13 111.53(8) . . ? 
C2 C1 C13 112.83(9) . . ? 
C5 C1 C4 111.55(8) . . ? 
C2 C1 C4 103.23(8) . . ? 
C13 C1 C4 107.12(8) . . ? 
C3 C2 C1 104.93(8) . . ? 
C3 C2 H2A 110.8 . . ? 
C1 C2 H2A 110.8 . . ? 
C3 C2 H2B 110.8 . . ? 
C1 C2 H2B 110.8 . . ? 
H2A C2 H2B 108.8 . . ? 
N1 C3 C2 102.28(8) . . ? 
N1 C3 H3A 111.3 . . ? 
C2 C3 H3A 111.3 . . ? 
N1 C3 H3B 111.3 . . ? 
C2 C3 H3B 111.3 . . ? 
H3A C3 H3B 109.2 . . ? 
N1 C4 C12 112.52(8) . . ? 
N1 C4 C1 104.70(8) . . ? 
C12 C4 C1 112.76(8) . . ? 
N1 C4 H4A 108.9 . . ? 
C12 C4 H4A 108.9 . . ? 
C1 C4 H4A 108.9 . . ? 
C6 C5 C1 112.89(9) . . ? 
C6 C5 H5A 109.0 . . ? 
C1 C5 H5A 109.0 . . ? 
C6 C5 H5B 109.0 . . ? 
C1 C5 H5B 109.0 . . ? 
H5A C5 H5B 107.8 . . ? 
C7 C6 C11 120.25(10) . . ? 
C7 C6 C5 123.29(9) . . ? 
C11 C6 C5 116.35(9) . . ? 
C6 C7 C8 119.42(10) . . ? 
C6 C7 H7 120.3 . . ? 
C8 C7 H7 120.3 . . ? 
C9 C8 C7 120.65(10) . . ? 
C9 C8 C20 119.59(10) . . ? 
C7 C8 C20 119.71(10) . . ? 
C8 C9 C10 119.70(10) . . ? 
C8 C9 H9 120.1 . . ? 
C10 C9 H9 120.1 . . ? 
C9 C10 C11 120.33(10) . . ? 
C9 C10 H10 119.8 . . ? 
C11 C10 H10 119.8 . . ? 
C10 C11 C6 119.61(10) . . ? 
C10 C11 C12 124.06(10) . . ? 
C6 C11 C12 116.33(9) . . ? 
C11 C12 C4 108.42(8) . . ? 
C11 C12 H12A 110.0 . . ? 
C4 C12 H12A 110.0 . . ? 
C11 C12 H12B 110.0 . . ? 
C4 C12 H12B 110.0 . . ? 
H12A C12 H12B 108.4 . . ? 
C14 C13 C1 114.96(9) . . ? 
C14 C13 H13A 108.5 . . ? 
C1 C13 H13A 108.5 . . ? 
C14 C13 H13B 108.5 . . ? 
C1 C13 H13B 108.5 . . ? 
H13A C13 H13B 107.5 . . ? 
C15 C14 C19 118.02(10) . . ? 
C15 C14 C13 121.50(10) . . ? 
C19 C14 C13 120.49(10) . . ? 
C16 C15 C14 121.33(10) . . ? 
C16 C15 H15 119.3 . . ? 
C14 C15 H15 119.3 . . ? 
C15 C16 C17 119.45(11) . . ? 
C15 C16 H16 120.3 . . ? 
C17 C16 H16 120.3 . . ? 
C18 C17 C16 120.34(11) . . ? 
C18 C17 C21 121.3(3) . . ? 
C16 C17 C21 118.3(3) . . ? 
C18 C17 C21" 120.1(8) . . ? 
C16 C17 C21" 119.1(8) . . ? 
C18 C17 C21' 115.6(6) . . ? 
C16 C17 C21' 124.0(7) . . ? 
C19 C18 C17 119.55(11) . . ? 
C19 C18 H18 120.2 . . ? 
C17 C18 H18 120.2 . . ? 
C18 C19 C14 121.24(11) . . ? 
C18 C19 H19 119.4 . . ? 
C14 C19 H19 119.4 . . ? 
F2 C20 F1 106.47(11) . . ? 
F2 C20 F3 105.99(11) . . ? 
F1 C20 F3 105.99(10) . . ? 
F2 C20 C8 112.71(11) . . ? 
F1 C20 C8 112.76(10) . . ? 
F3 C20 C8 112.38(10) . . ? 
F5 C21 F4 106.4(5) . . ? 
F5 C21 F6 105.9(4) . . ? 
F4 C21 F6 107.5(5) . . ? 
F5 C21 C17 111.5(5) . . ? 
F4 C21 C17 112.4(6) . . ? 
F6 C21 C17 112.7(4) . . ? 
F5' C21' F4' 106.5(13) . . ? 
F5' C21' F6' 103.3(11) . . ? 
F4' C21' F6' 105.4(14) . . ? 
F5' C21' C17 114.5(14) . . ? 
F4' C21' C17 113.8(16) . . ? 
F6' C21' C17 112.4(10) . . ? 
F5" C21" F4" 106.9(18) . . ? 
F5" C21" F6" 104.7(17) . . ? 
F4" C21" F6" 103.8(16) . . ? 
F5" C21" C17 118(2) . . ? 
F4" C21" C17 113.9(15) . . ? 
F6" C21" C17 108.1(14) . . ? 
C27 C22 C23 120.53(10) . . ? 
C27 C22 S1 119.90(9) . . ? 
C23 C22 S1 119.32(8) . . ? 
C24 C23 C22 119.60(10) . . ? 
C24 C23 H23 120.2 . . ? 
C22 C23 H23 120.2 . . ? 
C23 C24 C25 120.58(11) . . ? 
C23 C24 H24 119.7 . . ? 
C25 C24 H24 119.7 . . ? 
C26 C25 C24 118.89(11) . . ? 
C26 C25 C28 120.50(11) . . ? 
C24 C25 C28 120.60(11) . . ? 
C27 C26 C25 121.16(10) . . ? 
C27 C26 H26 119.4 . . ? 
C25 C26 H26 119.4 . . ? 
C26 C27 C22 119.22(11) . . ? 
C26 C27 H27 120.4 . . ? 
C22 C27 H27 120.4 . . ? 
C25 C28 H28A 109.5 . . ? 
C25 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C25 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1 S1 N1 C3 -175.74(8) . . . . ? 
O2 S1 N1 C3 -46.13(9) . . . . ? 
C22 S1 N1 C3 68.61(9) . . . . ? 
O1 S1 N1 C4 47.47(9) . . . . ? 
O2 S1 N1 C4 177.08(8) . . . . ? 
C22 S1 N1 C4 -68.18(9) . . . . ? 
C5 C1 C2 C3 -153.74(9) . . . . ? 
C13 C1 C2 C3 80.82(10) . . . . ? 
C4 C1 C2 C3 -34.46(10) . . . . ? 
C4 N1 C3 C2 -24.88(11) . . . . ? 
S1 N1 C3 C2 -164.35(7) . . . . ? 
C1 C2 C3 N1 36.30(10) . . . . ? 
C3 N1 C4 C12 126.46(9) . . . . ? 
S1 N1 C4 C12 -94.39(9) . . . . ? 
C3 N1 C4 C1 3.66(11) . . . . ? 
S1 N1 C4 C1 142.81(7) . . . . ? 
C5 C1 C4 N1 137.27(8) . . . . ? 
C2 C1 C4 N1 18.88(10) . . . . ? 
C13 C1 C4 N1 -100.42(9) . . . . ? 
C5 C1 C4 C12 14.62(11) . . . . ? 
C2 C1 C4 C12 -103.77(9) . . . . ? 
C13 C1 C4 C12 136.93(9) . . . . ? 
C2 C1 C5 C6 151.71(9) . . . . ? 
C13 C1 C5 C6 -82.11(11) . . . . ? 
C4 C1 C5 C6 37.63(12) . . . . ? 
C1 C5 C6 C7 133.75(10) . . . . ? 
C1 C5 C6 C11 -50.11(12) . . . . ? 
C11 C6 C7 C8 -1.67(16) . . . . ? 
C5 C6 C7 C8 174.32(10) . . . . ? 
C6 C7 C8 C9 0.36(17) . . . . ? 
C6 C7 C8 C20 -177.01(10) . . . . ? 
C7 C8 C9 C10 1.23(17) . . . . ? 
C20 C8 C9 C10 178.60(11) . . . . ? 
C8 C9 C10 C11 -1.50(17) . . . . ? 
C9 C10 C11 C6 0.20(16) . . . . ? 
C9 C10 C11 C12 -179.38(10) . . . . ? 
C7 C6 C11 C10 1.40(16) . . . . ? 
C5 C6 C11 C10 -174.87(10) . . . . ? 
C7 C6 C11 C12 -178.99(10) . . . . ? 
C5 C6 C11 C12 4.74(14) . . . . ? 
C10 C11 C12 C4 -132.02(11) . . . . ? 
C6 C11 C12 C4 48.39(12) . . . . ? 
N1 C4 C12 C11 -175.54(8) . . . . ? 
C1 C4 C12 C11 -57.39(11) . . . . ? 
C5 C1 C13 C14 -58.12(12) . . . . ? 
C2 C1 C13 C14 66.65(12) . . . . ? 
C4 C1 C13 C14 179.56(9) . . . . ? 
C1 C13 C14 C15 -88.58(12) . . . . ? 
C1 C13 C14 C19 91.17(12) . . . . ? 
C19 C14 C15 C16 -2.90(16) . . . . ? 
C13 C14 C15 C16 176.85(10) . . . . ? 
C14 C15 C16 C17 0.71(17) . . . . ? 
C15 C16 C17 C18 1.49(17) . . . . ? 
C15 C16 C17 C21 -177.4(3) . . . . ? 
C15 C16 C17 C21" -170.9(11) . . . . ? 
C15 C16 C17 C21' -176.0(9) . . . . ? 
C16 C17 C18 C19 -1.41(18) . . . . ? 
C21 C17 C18 C19 177.4(3) . . . . ? 
C21" C17 C18 C19 170.9(11) . . . . ? 
C21' C17 C18 C19 176.3(8) . . . . ? 
C17 C18 C19 C14 -0.87(19) . . . . ? 
C15 C14 C19 C18 2.98(17) . . . . ? 
C13 C14 C19 C18 -176.77(11) . . . . ? 
C9 C8 C20 F2 -82.83(14) . . . . ? 
C7 C8 C20 F2 94.57(14) . . . . ? 
C9 C8 C20 F1 156.58(11) . . . . ? 
C7 C8 C20 F1 -26.02(16) . . . . ? 
C9 C8 C20 F3 36.85(16) . . . . ? 
C7 C8 C20 F3 -145.75(11) . . . . ? 
C18 C17 C21 F5 -86.9(6) . . . . ? 
C16 C17 C21 F5 92.0(6) . . . . ? 
C18 C17 C21 F4 32.5(7) . . . . ? 
C16 C17 C21 F4 -148.7(5) . . . . ? 
C18 C17 C21 F6 154.1(5) . . . . ? 
C16 C17 C21 F6 -27.0(7) . . . . ? 
C18 C17 C21' F5' -67.8(15) . . . . ? 
C16 C17 C21' F5' 109.8(12) . . . . ? 
C18 C17 C21' F4' 55.0(16) . . . . ? 
C16 C17 C21' F4' -127.4(13) . . . . ? 
C18 C17 C21' F6' 174.7(10) . . . . ? 
C16 C17 C21' F6' -7.7(17) . . . . ? 
C18 C17 C21" F5" -115(2) . . . . ? 
C16 C17 C21" F5" 58(2) . . . . ? 
C18 C17 C21" F4" 12(2) . . . . ? 
C16 C17 C21" F4" -175.7(17) . . . . ? 
C18 C17 C21" F6" 126.7(15) . . . . ? 
C16 C17 C21" F6" -61(2) . . . . ? 
O1 S1 C22 C27 -24.60(11) . . . . ? 
O2 S1 C22 C27 -156.87(9) . . . . ? 
N1 S1 C22 C27 89.76(10) . . . . ? 
O1 S1 C22 C23 161.16(9) . . . . ? 
O2 S1 C22 C23 28.89(11) . . . . ? 
N1 S1 C22 C23 -84.47(10) . . . . ? 
C27 C22 C23 C24 -1.19(17) . . . . ? 
S1 C22 C23 C24 173.01(9) . . . . ? 
C22 C23 C24 C25 -0.02(18) . . . . ? 
C23 C24 C25 C26 1.28(18) . . . . ? 
C23 C24 C25 C28 -179.88(11) . . . . ? 
C24 C25 C26 C27 -1.38(17) . . . . ? 
C28 C25 C26 C27 179.78(11) . . . . ? 
C25 C26 C27 C22 0.20(17) . . . . ? 
C23 C22 C27 C26 1.09(17) . . . . ? 
S1 C22 C27 C26 -173.07(9) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              37.78 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.706 
_refine_diff_density_min   -0.442 
_refine_diff_density_rms    0.072