  
data_compound(6) 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             02306a 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C18 H17 F3 I N O6 S'  
_chemical_formula_sum             'C18 H17 F3 I N O6 S' 
_chemical_formula_weight          559.29 
  
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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    10.1570(16) 
_cell_length_b                    16.733(3) 
_cell_length_c                    13.165(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.326(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2167.8(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3644 
_cell_measurement_theta_min       2.40 
_cell_measurement_theta_max       25.03 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             Colorless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.714 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1104 
_exptl_absorpt_coefficient_mu     1.633 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6857 
_exptl_absorpt_correction_T_max   0.9228 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2002)' 
  
_exptl_special_details            'Prof. V. Zhdankin' 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21847 
_diffrn_reflns_av_R_equivalents   0.0340 
_diffrn_reflns_av_sigmaI/netI     0.0338 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.60 
_diffrn_reflns_theta_max          25.08 
_reflns_number_total              7700 
_reflns_number_gt                 7078 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0412P)²+4.6478P] where P=(Fo²+2Fc²)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.01(2) 
_refine_ls_number_reflns          7700 
_refine_ls_number_parameters      545 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0464 
_refine_ls_R_factor_gt            0.0411 
_refine_ls_wR_factor_ref          0.1060 
_refine_ls_wR_factor_gt           0.1014 
_refine_ls_goodness_of_fit_ref    1.101 
_refine_ls_restrained_S_all       1.101 
_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 
I1A I 0.21888(6) 0.71144(3) 0.13076(3) 0.05563(14) Uani 1 1 d . . . 
C1A C 0.1772(8) 0.5879(4) 0.1098(6) 0.0470(16) Uani 1 1 d . . . 
C2A C 0.2440(8) 0.5339(5) 0.1818(7) 0.0534(19) Uani 1 1 d . . . 
H2AA H 0.3118 0.5512 0.2412 0.064 Uiso 1 1 calc R . . 
C3A C 0.2125(9) 0.4545(5) 0.1679(7) 0.062(2) Uani 1 1 d . . . 
H3AA H 0.2592 0.4165 0.2174 0.074 Uiso 1 1 calc R . . 
C4A C 0.1135(8) 0.4294(4) 0.0825(6) 0.0533(18) Uani 1 1 d . . . 
H4AA H 0.0935 0.3741 0.0729 0.064 Uiso 1 1 calc R . . 
C5A C 0.0438(8) 0.4834(5) 0.0114(6) 0.0520(18) Uani 1 1 d . . . 
H5AA H -0.0251 0.4654 -0.0469 0.062 Uiso 1 1 calc R . . 
C6A C 0.0735(7) 0.5655(4) 0.0243(5) 0.0463(16) Uani 1 1 d . . . 
C7A C -0.0011(8) 0.6267(4) -0.0497(5) 0.0456(16) Uani 1 1 d . . . 
O1A O 0.0525(5) 0.6934(3) -0.0542(4) 0.0540(13) Uani 1 1 d . . . 
N1A N -0.1227(6) 0.6061(3) -0.1089(4) 0.0472(14) Uani 1 1 d . . . 
H1AA H -0.1509 0.5565 -0.1069 0.057 Uiso 1 1 calc R . . 
C8A C -0.2105(7) 0.6638(4) -0.1774(6) 0.0476(16) Uani 1 1 d . . . 
H8AA H -0.2878 0.6317 -0.2198 0.057 Uiso 1 1 calc R . . 
C9A C -0.2732(9) 0.7218(6) -0.1190(7) 0.068(2) Uani 1 1 d . . . 
H9AA H -0.3230 0.6931 -0.0754 0.102 Uiso 1 1 calc R . . 
H9AB H -0.3361 0.7563 -0.1686 0.102 Uiso 1 1 calc R . . 
H9AC H -0.2021 0.7547 -0.0742 0.102 Uiso 1 1 calc R . . 
C10A C -0.1427(7) 0.7009(5) -0.2564(5) 0.0489(16) Uani 1 1 d . . . 
O2A O -0.1646(7) 0.7684(3) -0.2878(5) 0.0740(17) Uani 1 1 d . . . 
O3A O -0.0621(6) 0.6492(3) -0.2908(4) 0.0559(13) Uani 1 1 d . . . 
C11A C -0.0072(9) 0.6767(6) -0.3742(6) 0.071(2) Uani 1 1 d . . . 
H11A H 0.0389 0.6324 -0.3999 0.107 Uiso 1 1 calc R . . 
H11B H 0.0581 0.7197 -0.3486 0.107 Uiso 1 1 calc R . . 
H11C H -0.0808 0.6968 -0.4314 0.107 Uiso 1 1 calc R . . 
C12A C 0.3208(7) 0.7013(5) 0.2903(5) 0.0469(16) Uani 1 1 d . . . 
C13A C 0.4563(8) 0.6894(5) 0.3206(7) 0.062(2) Uani 1 1 d . . . 
H13A H 0.5076 0.6844 0.2696 0.075 Uiso 1 1 calc R . . 
C14A C 0.5195(9) 0.6848(6) 0.4250(7) 0.073(3) Uani 1 1 d . . . 
H14A H 0.6151 0.6778 0.4472 0.088 Uiso 1 1 calc R . . 
C15A C 0.4438(11) 0.6903(6) 0.4967(7) 0.085(3) Uani 1 1 d . . . 
H15A H 0.4872 0.6862 0.5692 0.102 Uiso 1 1 calc R . . 
C16A C 0.3072(10) 0.7016(7) 0.4663(6) 0.072(2) Uani 1 1 d . . . 
H16A H 0.2561 0.7050 0.5176 0.087 Uiso 1 1 calc R . . 
C17A C 0.2423(7) 0.7080(7) 0.3611(6) 0.0558(19) Uani 1 1 d . . . 
H17A H 0.1471 0.7167 0.3386 0.067 Uiso 1 1 calc R . . 
O4A O 0.2061(7) 0.8848(4) 0.1879(5) 0.0695(16) Uani 1 1 d . . . 
S1A S 0.3339(2) 0.91961(11) 0.18898(14) 0.0521(4) Uani 1 1 d . . . 
O5A O 0.4343(6) 0.8641(3) 0.1748(4) 0.0710(16) Uani 1 1 d . . . 
O6A O 0.3245(5) 0.9926(3) 0.1298(4) 0.0495(12) Uani 1 1 d . . . 
C18A C 0.3967(10) 0.9546(5) 0.3227(6) 0.064(2) Uani 1 1 d . . . 
F1A F 0.3092(7) 1.0018(4) 0.3512(4) 0.0928(18) Uani 1 1 d . . . 
F2A F 0.5144(7) 0.9929(5) 0.3342(5) 0.100(2) Uani 1 1 d . . . 
F3A F 0.4190(8) 0.8922(4) 0.3883(4) 0.107(2) Uani 1 1 d . . . 
I1B I 0.75594(5) 0.85037(2) 0.15023(3) 0.05366(14) Uani 1 1 d . . . 
C1B C 0.6905(7) 0.9705(4) 0.1248(5) 0.0447(16) Uani 1 1 d . . . 
C2B C 0.7554(8) 1.0297(5) 0.1900(6) 0.0535(19) Uani 1 1 d . . . 
H2BA H 0.8282 1.0177 0.2487 0.064 Uiso 1 1 calc R . . 
C3B C 0.7112(8) 1.1086(5) 0.1675(7) 0.057(2) Uani 1 1 d . . . 
H3BA H 0.7533 1.1508 0.2122 0.068 Uiso 1 1 calc R . . 
C4B C 0.6079(8) 1.1250(4) 0.0818(6) 0.0545(19) Uani 1 1 d . . . 
H4BA H 0.5787 1.1786 0.0669 0.065 Uiso 1 1 calc R . . 
C5B C 0.5464(8) 1.0648(4) 0.0174(6) 0.0453(16) Uani 1 1 d . . . 
H5BA H 0.4750 1.0770 -0.0422 0.054 Uiso 1 1 calc R . . 
C6B C 0.5861(7) 0.9868(4) 0.0374(5) 0.0396(14) Uani 1 1 d . . . 
C7B C 0.5197(7) 0.9186(4) -0.0288(5) 0.0402(15) Uani 1 1 d . . . 
O1B O 0.5850(5) 0.8560(4) -0.0286(3) 0.0546(12) Uani 1 1 d . . . 
N1B N 0.3954(6) 0.9269(3) -0.0857(4) 0.0396(12) Uani 1 1 d . . . 
H1BA H 0.3547 0.9736 -0.0881 0.048 Uiso 1 1 calc R . . 
C8B C 0.3235(7) 0.8599(4) -0.1450(5) 0.0453(15) Uani 1 1 d . . . 
H8BA H 0.3586 0.8107 -0.1042 0.054 Uiso 1 1 calc R . . 
C9B C 0.1732(8) 0.8624(6) -0.1535(7) 0.067(2) Uani 1 1 d . . . 
H9BA H 0.1572 0.8628 -0.0831 0.101 Uiso 1 1 calc R . . 
H9BB H 0.1301 0.8151 -0.1916 0.101 Uiso 1 1 calc R . . 
H9BC H 0.1344 0.9107 -0.1913 0.101 Uiso 1 1 calc R . . 
C10B C 0.3494(7) 0.8495(6) -0.2504(5) 0.0589(18) Uani 1 1 d . . . 
O2B O 0.3020(8) 0.8002(6) -0.3094(6) 0.123(4) Uani 1 1 d . . . 
O3B O 0.4308(6) 0.9060(4) -0.2732(4) 0.0626(15) Uani 1 1 d . . . 
C11B C 0.4583(11) 0.9015(9) -0.3742(6) 0.103(4) Uani 1 1 d . . . 
H11D H 0.4838 0.9545 -0.3947 0.155 Uiso 1 1 calc R . . 
H11E H 0.3769 0.8828 -0.4255 0.155 Uiso 1 1 calc R . . 
H11F H 0.5330 0.8639 -0.3719 0.155 Uiso 1 1 calc R . . 
C12B C 0.8504(8) 0.8659(5) 0.3094(5) 0.0494(19) Uani 1 1 d . . . 
C13B C 0.9858(10) 0.8821(7) 0.3394(8) 0.077(3) Uani 1 1 d . . . 
H13B H 1.0397 0.8880 0.2903 0.092 Uiso 1 1 calc R . . 
C14B C 1.0411(11) 0.8897(8) 0.4492(8) 0.098(4) Uani 1 1 d . . . 
H14B H 1.1353 0.9006 0.4747 0.117 Uiso 1 1 calc R . . 
C15B C 0.9643(13) 0.8817(7) 0.5174(7) 0.091(3) Uani 1 1 d . . . 
H15B H 1.0042 0.8882 0.5902 0.109 Uiso 1 1 calc R . . 
C16B C 0.8305(11) 0.8646(7) 0.4843(7) 0.083(3) Uani 1 1 d . . . 
H16B H 0.7768 0.8586 0.5335 0.099 Uiso 1 1 calc R . . 
C17B C 0.7730(8) 0.8560(7) 0.3792(6) 0.063(2) Uani 1 1 d . . . 
H17B H 0.6793 0.8431 0.3552 0.075 Uiso 1 1 calc R . . 
O4B O 0.6784(6) 0.6610(4) 0.1827(5) 0.0685(15) Uani 1 1 d . . . 
S1B S 0.80760(19) 0.62985(10) 0.18175(13) 0.0459(4) Uani 1 1 d . . . 
O5B O 0.9064(5) 0.6877(3) 0.1722(4) 0.0593(14) Uani 1 1 d . . . 
O6B O 0.8008(6) 0.5598(3) 0.1158(4) 0.0599(14) Uani 1 1 d . . . 
C18B C 0.8748(13) 0.5899(7) 0.3144(7) 0.081(3) Uani 1 1 d . . . 
F1B F 0.7922(8) 0.5362(4) 0.3356(5) 0.105(2) Uani 1 1 d . . . 
F2B F 0.9945(7) 0.5576(5) 0.3236(6) 0.106(2) Uani 1 1 d . . . 
F3B F 0.8874(10) 0.6483(5) 0.3819(4) 0.135(3) Uani 1 1 d . . . 
  
  
_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 
I1A C12A 2.106(6) . ? 
I1A C1A 2.114(7) . ? 
C1A C2A 1.363(11) . ? 
C1A C6A 1.390(10) . ? 
C2A C3A 1.368(12) . ? 
C2A H2AA 0.9500 . ? 
C3A C4A 1.375(11) . ? 
C3A H3AA 0.9500 . ? 
C4A C5A 1.365(11) . ? 
C4A H4AA 0.9500 . ? 
C5A C6A 1.409(11) . ? 
C5A H5AA 0.9500 . ? 
C6A C7A 1.485(10) . ? 
C7A O1A 1.250(9) . ? 
C7A N1A 1.333(9) . ? 
N1A C8A 1.463(9) . ? 
N1A H1AA 0.8800 . ? 
C8A C9A 1.477(11) . ? 
C8A C10A 1.516(10) . ? 
C8A H8AA 1.0000 . ? 
C9A H9AA 0.9800 . ? 
C9A H9AB 0.9800 . ? 
C9A H9AC 0.9800 . ? 
C10A O2A 1.203(9) . ? 
C10A O3A 1.345(9) . ? 
O3A C11A 1.425(9) . ? 
C11A H11A 0.9800 . ? 
C11A H11B 0.9800 . ? 
C11A H11C 0.9800 . ? 
C12A C13A 1.350(11) . ? 
C12A C17A 1.372(9) . ? 
C13A C14A 1.367(12) . ? 
C13A H13A 0.9500 . ? 
C14A C15A 1.359(13) . ? 
C14A H14A 0.9500 . ? 
C15A C16A 1.358(13) . ? 
C15A H15A 0.9500 . ? 
C16A C17A 1.384(10) . ? 
C16A H16A 0.9500 . ? 
C17A H17A 0.9500 . ? 
O4A S1A 1.420(6) . ? 
S1A O5A 1.426(6) . ? 
S1A O6A 1.439(5) . ? 
S1A C18A 1.814(9) . ? 
C18A F1A 1.311(10) . ? 
C18A F2A 1.332(11) . ? 
C18A F3A 1.337(10) . ? 
I1B C12B 2.093(7) . ? 
I1B C1B 2.118(7) . ? 
C1B C2B 1.368(10) . ? 
C1B C6B 1.386(10) . ? 
C2B C3B 1.402(11) . ? 
C2B H2BA 0.9500 . ? 
C3B C4B 1.365(11) . ? 
C3B H3BA 0.9500 . ? 
C4B C5B 1.364(11) . ? 
C4B H4BA 0.9500 . ? 
C5B C6B 1.371(10) . ? 
C5B H5BA 0.9500 . ? 
C6B C7B 1.492(9) . ? 
C7B O1B 1.240(8) . ? 
C7B N1B 1.306(9) . ? 
N1B C8B 1.455(8) . ? 
N1B H1BA 0.8800 . ? 
C8B C10B 1.486(9) . ? 
C8B C9B 1.504(11) . ? 
C8B H8BA 1.0000 . ? 
C9B H9BA 0.9800 . ? 
C9B H9BB 0.9800 . ? 
C9B H9BC 0.9800 . ? 
C10B O2B 1.153(10) . ? 
C10B O3B 1.339(10) . ? 
O3B C11B 1.427(9) . ? 
C11B H11D 0.9800 . ? 
C11B H11E 0.9800 . ? 
C11B H11F 0.9800 . ? 
C12B C13B 1.361(12) . ? 
C12B C17B 1.360(10) . ? 
C13B C14B 1.421(13) . ? 
C13B H13B 0.9500 . ? 
C14B C15B 1.334(14) . ? 
C14B H14B 0.9500 . ? 
C15B C16B 1.351(15) . ? 
C15B H15B 0.9500 . ? 
C16B C17B 1.370(11) . ? 
C16B H16B 0.9500 . ? 
C17B H17B 0.9500 . ? 
O4B S1B 1.415(6) . ? 
S1B O5B 1.423(5) . ? 
S1B O6B 1.450(5) . ? 
S1B C18B 1.836(10) . ? 
C18B F3B 1.305(11) . ? 
C18B F1B 1.306(12) . ? 
C18B F2B 1.308(13) . ? 
  
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 
C12A I1A C1A 94.8(3) . . ? 
C2A C1A C6A 122.1(7) . . ? 
C2A C1A I1A 120.6(6) . . ? 
C6A C1A I1A 117.2(5) . . ? 
C1A C2A C3A 119.4(8) . . ? 
C1A C2A H2AA 120.3 . . ? 
C3A C2A H2AA 120.3 . . ? 
C2A C3A C4A 120.4(8) . . ? 
C2A C3A H3AA 119.8 . . ? 
C4A C3A H3AA 119.8 . . ? 
C5A C4A C3A 120.6(8) . . ? 
C5A C4A H4AA 119.7 . . ? 
C3A C4A H4AA 119.7 . . ? 
C4A C5A C6A 120.2(7) . . ? 
C4A C5A H5AA 119.9 . . ? 
C6A C5A H5AA 119.9 . . ? 
C1A C6A C5A 117.3(7) . . ? 
C1A C6A C7A 120.5(6) . . ? 
C5A C6A C7A 122.3(7) . . ? 
O1A C7A N1A 123.7(7) . . ? 
O1A C7A C6A 119.3(7) . . ? 
N1A C7A C6A 117.0(6) . . ? 
C7A N1A C8A 121.7(6) . . ? 
C7A N1A H1AA 119.2 . . ? 
C8A N1A H1AA 119.2 . . ? 
N1A C8A C9A 112.9(7) . . ? 
N1A C8A C10A 112.4(6) . . ? 
C9A C8A C10A 114.5(7) . . ? 
N1A C8A H8AA 105.3 . . ? 
C9A C8A H8AA 105.3 . . ? 
C10A C8A H8AA 105.3 . . ? 
C8A C9A H9AA 109.5 . . ? 
C8A C9A H9AB 109.5 . . ? 
H9AA C9A H9AB 109.5 . . ? 
C8A C9A H9AC 109.5 . . ? 
H9AA C9A H9AC 109.5 . . ? 
H9AB C9A H9AC 109.5 . . ? 
O2A C10A O3A 124.4(7) . . ? 
O2A C10A C8A 122.9(7) . . ? 
O3A C10A C8A 112.6(6) . . ? 
C10A O3A C11A 116.0(6) . . ? 
O3A C11A H11A 109.5 . . ? 
O3A C11A H11B 109.5 . . ? 
H11A C11A H11B 109.5 . . ? 
O3A C11A H11C 109.5 . . ? 
H11A C11A H11C 109.5 . . ? 
H11B C11A H11C 109.5 . . ? 
C13A C12A C17A 122.2(7) . . ? 
C13A C12A I1A 121.4(6) . . ? 
C17A C12A I1A 116.5(5) . . ? 
C12A C13A C14A 119.7(8) . . ? 
C12A C13A H13A 120.1 . . ? 
C14A C13A H13A 120.1 . . ? 
C15A C14A C13A 119.2(8) . . ? 
C15A C14A H14A 120.4 . . ? 
C13A C14A H14A 120.4 . . ? 
C16A C15A C14A 121.1(8) . . ? 
C16A C15A H15A 119.4 . . ? 
C14A C15A H15A 119.4 . . ? 
C15A C16A C17A 120.3(8) . . ? 
C15A C16A H16A 119.9 . . ? 
C17A C16A H16A 119.9 . . ? 
C12A C17A C16A 117.4(7) . . ? 
C12A C17A H17A 121.3 . . ? 
C16A C17A H17A 121.3 . . ? 
O4A S1A O5A 114.4(4) . . ? 
O4A S1A O6A 113.9(4) . . ? 
O5A S1A O6A 115.9(3) . . ? 
O4A S1A C18A 104.1(4) . . ? 
O5A S1A C18A 104.3(4) . . ? 
O6A S1A C18A 102.2(4) . . ? 
F1A C18A F2A 109.2(8) . . ? 
F1A C18A F3A 107.6(7) . . ? 
F2A C18A F3A 107.4(8) . . ? 
F1A C18A S1A 111.8(7) . . ? 
F2A C18A S1A 110.9(6) . . ? 
F3A C18A S1A 109.7(6) . . ? 
C12B I1B C1B 95.1(3) . . ? 
C2B C1B C6B 122.0(7) . . ? 
C2B C1B I1B 120.3(5) . . ? 
C6B C1B I1B 117.6(5) . . ? 
C1B C2B C3B 118.0(7) . . ? 
C1B C2B H2BA 121.0 . . ? 
C3B C2B H2BA 121.0 . . ? 
C4B C3B C2B 120.2(7) . . ? 
C4B C3B H3BA 119.9 . . ? 
C2B C3B H3BA 119.9 . . ? 
C5B C4B C3B 120.4(7) . . ? 
C5B C4B H4BA 119.8 . . ? 
C3B C4B H4BA 119.8 . . ? 
C4B C5B C6B 121.0(7) . . ? 
C4B C5B H5BA 119.5 . . ? 
C6B C5B H5BA 119.5 . . ? 
C5B C6B C1B 118.3(6) . . ? 
C5B C6B C7B 123.2(6) . . ? 
C1B C6B C7B 118.5(6) . . ? 
O1B C7B N1B 122.2(6) . . ? 
O1B C7B C6B 118.7(6) . . ? 
N1B C7B C6B 119.1(6) . . ? 
C7B N1B C8B 120.7(5) . . ? 
C7B N1B H1BA 119.6 . . ? 
C8B N1B H1BA 119.6 . . ? 
N1B C8B C10B 114.3(6) . . ? 
N1B C8B C9B 112.6(6) . . ? 
C10B C8B C9B 110.2(6) . . ? 
N1B C8B H8BA 106.4 . . ? 
C10B C8B H8BA 106.4 . . ? 
C9B C8B H8BA 106.4 . . ? 
C8B C9B H9BA 109.5 . . ? 
C8B C9B H9BB 109.5 . . ? 
H9BA C9B H9BB 109.5 . . ? 
C8B C9B H9BC 109.5 . . ? 
H9BA C9B H9BC 109.5 . . ? 
H9BB C9B H9BC 109.5 . . ? 
O2B C10B O3B 122.2(7) . . ? 
O2B C10B C8B 125.0(9) . . ? 
O3B C10B C8B 112.8(7) . . ? 
C10B O3B C11B 116.4(7) . . ? 
O3B C11B H11D 109.5 . . ? 
O3B C11B H11E 109.5 . . ? 
H11D C11B H11E 109.5 . . ? 
O3B C11B H11F 109.5 . . ? 
H11D C11B H11F 109.5 . . ? 
H11E C11B H11F 109.5 . . ? 
C13B C12B C17B 122.7(7) . . ? 
C13B C12B I1B 119.7(6) . . ? 
C17B C12B I1B 117.6(5) . . ? 
C12B C13B C14B 115.5(9) . . ? 
C12B C13B H13B 122.3 . . ? 
C14B C13B H13B 122.3 . . ? 
C15B C14B C13B 121.8(10) . . ? 
C15B C14B H14B 119.1 . . ? 
C13B C14B H14B 119.1 . . ? 
C14B C15B C16B 120.8(9) . . ? 
C14B C15B H15B 119.6 . . ? 
C16B C15B H15B 119.6 . . ? 
C15B C16B C17B 119.5(10) . . ? 
C15B C16B H16B 120.3 . . ? 
C17B C16B H16B 120.3 . . ? 
C12B C17B C16B 119.8(8) . . ? 
C12B C17B H17B 120.1 . . ? 
C16B C17B H17B 120.1 . . ? 
O4B S1B O5B 115.2(4) . . ? 
O4B S1B O6B 113.3(4) . . ? 
O5B S1B O6B 115.3(3) . . ? 
O4B S1B C18B 104.6(5) . . ? 
O5B S1B C18B 103.1(4) . . ? 
O6B S1B C18B 103.1(4) . . ? 
F3B C18B F1B 109.2(9) . . ? 
F3B C18B F2B 108.3(9) . . ? 
F1B C18B F2B 109.1(10) . . ? 
F3B C18B S1B 109.0(8) . . ? 
F1B C18B S1B 110.3(7) . . ? 
F2B C18B S1B 110.9(7) . . ? 
  
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 
C12A I1A C1A C2A -15.4(7) . . . . ? 
C12A I1A C1A C6A 160.3(6) . . . . ? 
C6A C1A C2A C3A 2.7(12) . . . . ? 
I1A C1A C2A C3A 178.2(7) . . . . ? 
C1A C2A C3A C4A -0.6(13) . . . . ? 
C2A C3A C4A C5A -1.1(13) . . . . ? 
C3A C4A C5A C6A 0.6(13) . . . . ? 
C2A C1A C6A C5A -3.1(12) . . . . ? 
I1A C1A C6A C5A -178.7(5) . . . . ? 
C2A C1A C6A C7A 177.1(7) . . . . ? 
I1A C1A C6A C7A 1.5(10) . . . . ? 
C4A C5A C6A C1A 1.4(12) . . . . ? 
C4A C5A C6A C7A -178.8(7) . . . . ? 
C1A C6A C7A O1A 20.9(11) . . . . ? 
C5A C6A C7A O1A -158.8(7) . . . . ? 
C1A C6A C7A N1A -159.8(7) . . . . ? 
C5A C6A C7A N1A 20.4(11) . . . . ? 
O1A C7A N1A C8A -6.5(11) . . . . ? 
C6A C7A N1A C8A 174.2(6) . . . . ? 
C7A N1A C8A C9A -73.5(9) . . . . ? 
C7A N1A C8A C10A 57.9(9) . . . . ? 
N1A C8A C10A O2A -147.7(7) . . . . ? 
C9A C8A C10A O2A -17.1(11) . . . . ? 
N1A C8A C10A O3A 35.7(8) . . . . ? 
C9A C8A C10A O3A 166.3(7) . . . . ? 
O2A C10A O3A C11A -3.7(11) . . . . ? 
C8A C10A O3A C11A 172.9(6) . . . . ? 
C1A I1A C12A C13A 90.5(7) . . . . ? 
C1A I1A C12A C17A -90.0(7) . . . . ? 
C17A C12A C13A C14A -0.8(14) . . . . ? 
I1A C12A C13A C14A 178.6(7) . . . . ? 
C12A C13A C14A C15A 1.6(14) . . . . ? 
C13A C14A C15A C16A -1.0(16) . . . . ? 
C14A C15A C16A C17A -0.2(16) . . . . ? 
C13A C12A C17A C16A -0.4(15) . . . . ? 
I1A C12A C17A C16A -179.9(8) . . . . ? 
C15A C16A C17A C12A 1.0(16) . . . . ? 
O4A S1A C18A F1A -54.5(7) . . . . ? 
O5A S1A C18A F1A -174.7(6) . . . . ? 
O6A S1A C18A F1A 64.3(7) . . . . ? 
O4A S1A C18A F2A -176.7(6) . . . . ? 
O5A S1A C18A F2A 63.1(7) . . . . ? 
O6A S1A C18A F2A -57.9(7) . . . . ? 
O4A S1A C18A F3A 64.9(8) . . . . ? 
O5A S1A C18A F3A -55.3(8) . . . . ? 
O6A S1A C18A F3A -176.4(7) . . . . ? 
C12B I1B C1B C2B 22.9(7) . . . . ? 
C12B I1B C1B C6B -160.8(6) . . . . ? 
C6B C1B C2B C3B 1.6(12) . . . . ? 
I1B C1B C2B C3B 177.8(6) . . . . ? 
C1B C2B C3B C4B -1.2(13) . . . . ? 
C2B C3B C4B C5B 0.3(14) . . . . ? 
C3B C4B C5B C6B 0.3(13) . . . . ? 
C4B C5B C6B C1B 0.1(12) . . . . ? 
C4B C5B C6B C7B 178.2(7) . . . . ? 
C2B C1B C6B C5B -1.0(11) . . . . ? 
I1B C1B C6B C5B -177.3(5) . . . . ? 
C2B C1B C6B C7B -179.3(7) . . . . ? 
I1B C1B C6B C7B 4.4(9) . . . . ? 
C5B C6B C7B O1B 156.5(7) . . . . ? 
C1B C6B C7B O1B -25.3(10) . . . . ? 
C5B C6B C7B N1B -22.9(10) . . . . ? 
C1B C6B C7B N1B 155.3(6) . . . . ? 
O1B C7B N1B C8B 5.3(10) . . . . ? 
C6B C7B N1B C8B -175.3(6) . . . . ? 
C7B N1B C8B C10B -85.9(8) . . . . ? 
C7B N1B C8B C9B 147.5(6) . . . . ? 
N1B C8B C10B O2B -179.8(10) . . . . ? 
C9B C8B C10B O2B -51.8(13) . . . . ? 
N1B C8B C10B O3B -2.4(9) . . . . ? 
C9B C8B C10B O3B 125.5(7) . . . . ? 
O2B C10B O3B C11B -1.1(14) . . . . ? 
C8B C10B O3B C11B -178.6(8) . . . . ? 
C1B I1B C12B C13B -94.5(7) . . . . ? 
C1B I1B C12B C17B 88.1(7) . . . . ? 
C17B C12B C13B C14B -1.2(15) . . . . ? 
I1B C12B C13B C14B -178.5(8) . . . . ? 
C12B C13B C14B C15B -0.4(17) . . . . ? 
C13B C14B C15B C16B 1.3(19) . . . . ? 
C14B C15B C16B C17B -0.5(18) . . . . ? 
C13B C12B C17B C16B 1.9(16) . . . . ? 
I1B C12B C17B C16B 179.3(8) . . . . ? 
C15B C16B C17B C12B -1.0(17) . . . . ? 
O4B S1B C18B F3B -62.0(9) . . . . ? 
O5B S1B C18B F3B 58.9(9) . . . . ? 
O6B S1B C18B F3B 179.2(8) . . . . ? 
O4B S1B C18B F1B 57.9(9) . . . . ? 
O5B S1B C18B F1B 178.8(8) . . . . ? 
O6B S1B C18B F1B -60.9(9) . . . . ? 
O4B S1B C18B F2B 178.8(7) . . . . ? 
O5B S1B C18B F2B -60.3(8) . . . . ? 
O6B S1B C18B F2B 60.1(8) . . . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1A H1AA O6A  0.88 2.02 2.757(7) 140.6 2_545 
N1B H1BA O6B  0.88 2.10 2.946(7) 160.2 2_655 
  
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.08 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    2.224 
_refine_diff_density_min   -1.159 
_refine_diff_density_rms    0.084 

#===END

data_compound(9) 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             03028A 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C17 H16 I N O3' 
_chemical_formula_sum             'C17 H16 I N O3' 
_chemical_formula_weight          409.21 
 
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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P4(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y, x, z+1/4' 
 'y, -x, z+3/4' 
 
_cell_length_a                    9.0611(8) 
_cell_length_b                    9.0611(8) 
_cell_length_c                    20.066(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1647.5(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2980 
_cell_measurement_theta_min       2.248 
_cell_measurement_theta_max       27.85 
 
_exptl_crystal_description        Needle
_exptl_crystal_colour             Colorless 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.650 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              808 
_exptl_absorpt_coefficient_mu     1.955 
_exptl_absorpt_correction_type    Multi-scans 
_exptl_absorpt_correction_T_min   0.6086 
_exptl_absorpt_correction_T_max   0.9419 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2002)' 
 
_exptl_special_details            'A. Koposov / P. V. Zhdankin - UMD' 
 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15126 
_diffrn_reflns_av_R_equivalents   0.0460 
_diffrn_reflns_av_sigmaI/netI     0.0470 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.25 
_diffrn_reflns_theta_max          27.88 
_reflns_number_total              3904 
_reflns_number_gt                 3435 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0322P)²+2.3394P] where P=(Fo²+2Fc²)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.04(3) 
_refine_ls_number_reflns          3904 
_refine_ls_number_parameters      201 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0604 
_refine_ls_R_factor_gt            0.0474 
_refine_ls_wR_factor_ref          0.0841 
_refine_ls_wR_factor_gt           0.0806 
_refine_ls_goodness_of_fit_ref    1.106 
_refine_ls_restrained_S_all       1.106 
_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 
I1 I 0.93256(4) 0.76083(4) 0.17681(2) 0.02960(10) Uani 1 1 d . . . 
N1 N 0.9324(6) 0.7546(6) 0.2991(3) 0.0341(15) Uani 1 1 d . . . 
O1 O 1.0851(5) 0.6844(5) 0.3842(2) 0.0370(10) Uani 1 1 d . . . 
C1 C 1.1150(7) 0.6275(7) 0.2044(3) 0.0312(13) Uani 1 1 d . . . 
O2 O 0.7102(7) 0.6284(6) 0.3788(3) 0.0651(17) Uani 1 1 d . . . 
C2 C 1.2059(8) 0.5625(7) 0.1572(3) 0.0386(16) Uani 1 1 d . . . 
H2A H 1.1874 0.5757 0.1110 0.046 Uiso 1 1 calc R . . 
O3 O 0.7051(6) 0.8306(5) 0.4410(2) 0.0471(12) Uani 1 1 d . . . 
C3 C 1.3254(7) 0.4768(7) 0.1789(5) 0.0507(16) Uani 1 1 d . . . 
H3A H 1.3888 0.4309 0.1473 0.061 Uiso 1 1 calc R . . 
C4 C 1.3502(9) 0.4599(9) 0.2456(4) 0.055(2) Uani 1 1 d . . . 
H4A H 1.4319 0.4026 0.2601 0.066 Uiso 1 1 calc R . . 
C5 C 1.2584(8) 0.5248(8) 0.2924(4) 0.0445(17) Uani 1 1 d . . . 
H5A H 1.2772 0.5103 0.3385 0.053 Uiso 1 1 calc R . . 
C6 C 1.1397(6) 0.6106(7) 0.2728(3) 0.0311(13) Uani 1 1 d . . . 
C7 C 1.0465(7) 0.6866(7) 0.3233(3) 0.0321(14) Uani 1 1 d . . . 
C8 C 0.8451(7) 0.8459(7) 0.3441(3) 0.0337(13) Uani 1 1 d . . . 
H8A H 0.9150 0.9015 0.3734 0.040 Uiso 1 1 calc R . . 
C9 C 0.7536(8) 0.9584(8) 0.3054(3) 0.0442(16) Uani 1 1 d . . . 
H9A H 0.8195 1.0228 0.2798 0.066 Uiso 1 1 calc R . . 
H9B H 0.6957 1.0179 0.3366 0.066 Uiso 1 1 calc R . . 
H9C H 0.6870 0.9066 0.2749 0.066 Uiso 1 1 calc R . . 
C10 C 0.7481(7) 0.7511(8) 0.3885(3) 0.0366(15) Uani 1 1 d . . . 
C11 C 0.6131(9) 0.7592(9) 0.4896(4) 0.058(2) Uani 1 1 d . . . 
H11A H 0.5714 0.8335 0.5197 0.087 Uiso 1 1 calc R . . 
H11B H 0.6723 0.6888 0.5153 0.087 Uiso 1 1 calc R . . 
H11C H 0.5330 0.7067 0.4670 0.087 Uiso 1 1 calc R . . 
C12 C 0.9827(9) 0.7450(7) 0.0732(3) 0.0341(15) Uani 1 1 d . . . 
C13 C 1.0887(8) 0.8404(8) 0.0456(3) 0.0448(18) Uani 1 1 d . . . 
H13A H 1.1337 0.9143 0.0724 0.054 Uiso 1 1 calc R . . 
C14 C 1.1269(10) 0.8257(9) -0.0206(4) 0.061(2) Uani 1 1 d . . . 
H14A H 1.1978 0.8903 -0.0396 0.073 Uiso 1 1 calc R . . 
C15 C 1.0634(11) 0.7191(10) -0.0586(4) 0.066(3) Uani 1 1 d . . . 
H15A H 1.0925 0.7090 -0.1038 0.080 Uiso 1 1 calc R . . 
C16 C 0.9578(11) 0.6253(9) -0.0331(4) 0.065(3) Uani 1 1 d . . . 
H16A H 0.9135 0.5526 -0.0607 0.078 Uiso 1 1 calc R . . 
C17 C 0.9164(9) 0.6383(8) 0.0340(4) 0.0483(18) Uani 1 1 d . . . 
H17A H 0.8438 0.5745 0.0523 0.058 Uiso 1 1 calc R . . 
 
 
_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 
I1 C1 2.121(6) . ? 
I1 C12 2.133(7) . ? 
I1 N1 2.455(6) . ? 
N1 C7 1.298(9) . ? 
N1 C8 1.458(8) . ? 
O1 C7 1.271(7) . ? 
C1 C2 1.385(8) . ? 
C1 C6 1.399(8) . ? 
O2 C10 1.180(8) . ? 
C2 C3 1.402(9) . ? 
C2 H2A 0.9500 . ? 
O3 C10 1.334(7) . ? 
O3 C11 1.437(8) . ? 
C3 C4 1.366(12) . ? 
C3 H3A 0.9500 . ? 
C4 C5 1.386(11) . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.385(9) . ? 
C5 H5A 0.9500 . ? 
C6 C7 1.488(9) . ? 
C8 C10 1.518(9) . ? 
C8 C9 1.526(9) . ? 
C8 H8A 1.0000 . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 C17 1.384(10) . ? 
C12 C13 1.405(10) . ? 
C13 C14 1.379(10) . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.359(12) . ? 
C14 H14A 0.9500 . ? 
C15 C16 1.378(13) . ? 
C15 H15A 0.9500 . ? 
C16 C17 1.402(11) . ? 
C16 H16A 0.9500 . ? 
C17 H17A 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 
C1 I1 C12 92.9(3) . . ? 
C1 I1 N1 74.1(2) . . ? 
C12 I1 N1 166.7(2) . . ? 
C7 N1 C8 118.0(6) . . ? 
C7 N1 I1 112.6(4) . . ? 
C8 N1 I1 127.3(4) . . ? 
C2 C1 C6 121.9(6) . . ? 
C2 C1 I1 121.8(4) . . ? 
C6 C1 I1 116.3(4) . . ? 
C1 C2 C3 118.9(6) . . ? 
C1 C2 H2A 120.5 . . ? 
C3 C2 H2A 120.5 . . ? 
C10 O3 C11 117.5(6) . . ? 
C4 C3 C2 119.5(7) . . ? 
C4 C3 H3A 120.3 . . ? 
C2 C3 H3A 120.3 . . ? 
C3 C4 C5 121.2(7) . . ? 
C3 C4 H4A 119.4 . . ? 
C5 C4 H4A 119.4 . . ? 
C6 C5 C4 120.8(7) . . ? 
C6 C5 H5A 119.6 . . ? 
C4 C5 H5A 119.6 . . ? 
C5 C6 C1 117.7(6) . . ? 
C5 C6 C7 120.4(6) . . ? 
C1 C6 C7 121.8(6) . . ? 
O1 C7 N1 125.9(6) . . ? 
O1 C7 C6 119.4(6) . . ? 
N1 C7 C6 114.7(6) . . ? 
N1 C8 C10 110.9(5) . . ? 
N1 C8 C9 111.0(5) . . ? 
C10 C8 C9 111.2(5) . . ? 
N1 C8 H8A 107.9 . . ? 
C10 C8 H8A 107.9 . . ? 
C9 C8 H8A 107.9 . . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C8 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
O2 C10 O3 123.7(6) . . ? 
O2 C10 C8 127.2(6) . . ? 
O3 C10 C8 109.1(6) . . ? 
O3 C11 H11A 109.5 . . ? 
O3 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
O3 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C17 C12 C13 120.1(7) . . ? 
C17 C12 I1 120.6(6) . . ? 
C13 C12 I1 119.2(5) . . ? 
C14 C13 C12 119.4(7) . . ? 
C14 C13 H13A 120.3 . . ? 
C12 C13 H13A 120.3 . . ? 
C15 C14 C13 120.2(8) . . ? 
C15 C14 H14A 119.9 . . ? 
C13 C14 H14A 119.9 . . ? 
C14 C15 C16 121.6(7) . . ? 
C14 C15 H15A 119.2 . . ? 
C16 C15 H15A 119.2 . . ? 
C15 C16 C17 119.4(8) . . ? 
C15 C16 H16A 120.3 . . ? 
C17 C16 H16A 120.3 . . ? 
C12 C17 C16 119.2(8) . . ? 
C12 C17 H17A 120.4 . . ? 
C16 C17 H17A 120.4 . . ? 
 
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 
C1 I1 N1 C7 5.5(4) . . . . ? 
C12 I1 N1 C7 -7.4(11) . . . . ? 
C1 I1 N1 C8 168.8(5) . . . . ? 
C12 I1 N1 C8 155.9(8) . . . . ? 
C12 I1 C1 C2 -3.6(6) . . . . ? 
N1 I1 C1 C2 179.3(6) . . . . ? 
C12 I1 C1 C6 175.5(5) . . . . ? 
N1 I1 C1 C6 -1.5(4) . . . . ? 
C6 C1 C2 C3 0.3(10) . . . . ? 
I1 C1 C2 C3 179.4(5) . . . . ? 
C1 C2 C3 C4 -0.3(10) . . . . ? 
C2 C3 C4 C5 0.6(12) . . . . ? 
C3 C4 C5 C6 -0.9(12) . . . . ? 
C4 C5 C6 C1 0.8(10) . . . . ? 
C4 C5 C6 C7 -176.6(7) . . . . ? 
C2 C1 C6 C5 -0.5(9) . . . . ? 
I1 C1 C6 C5 -179.7(5) . . . . ? 
C2 C1 C6 C7 176.9(6) . . . . ? 
I1 C1 C6 C7 -2.3(8) . . . . ? 
C8 N1 C7 O1 4.8(10) . . . . ? 
I1 N1 C7 O1 169.7(5) . . . . ? 
C8 N1 C7 C6 -173.0(5) . . . . ? 
I1 N1 C7 C6 -8.0(6) . . . . ? 
C5 C6 C7 O1 7.0(9) . . . . ? 
C1 C6 C7 O1 -170.4(6) . . . . ? 
C5 C6 C7 N1 -175.1(6) . . . . ? 
C1 C6 C7 N1 7.5(9) . . . . ? 
C7 N1 C8 C10 -76.4(7) . . . . ? 
I1 N1 C8 C10 121.1(5) . . . . ? 
C7 N1 C8 C9 159.4(6) . . . . ? 
I1 N1 C8 C9 -3.0(7) . . . . ? 
C11 O3 C10 O2 3.1(10) . . . . ? 
C11 O3 C10 C8 -179.3(6) . . . . ? 
N1 C8 C10 O2 -20.9(10) . . . . ? 
C9 C8 C10 O2 103.1(9) . . . . ? 
N1 C8 C10 O3 161.5(5) . . . . ? 
C9 C8 C10 O3 -74.5(7) . . . . ? 
C1 I1 C12 C17 94.2(6) . . . . ? 
N1 I1 C12 C17 106.7(11) . . . . ? 
C1 I1 C12 C13 -83.1(6) . . . . ? 
N1 I1 C12 C13 -70.7(10) . . . . ? 
C17 C12 C13 C14 -0.6(11) . . . . ? 
I1 C12 C13 C14 176.8(5) . . . . ? 
C12 C13 C14 C15 -0.6(11) . . . . ? 
C13 C14 C15 C16 1.4(12) . . . . ? 
C14 C15 C16 C17 -1.1(12) . . . . ? 
C13 C12 C17 C16 0.9(11) . . . . ? 
I1 C12 C17 C16 -176.4(5) . . . . ? 
C15 C16 C17 C12 -0.1(12) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              27.88 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    1.044 
_refine_diff_density_min   -1.024 
_refine_diff_density_rms    0.106 

#===END

