 
data_16052
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C26 H25 I N2 O4 S' 
_chemical_formula_sum
 'C26 H25 I N2 O4 S' 
_chemical_formula_weight          588.44

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'
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    6.8374(3)
_cell_length_b                    14.8665(6)
_cell_length_c                    12.6176(6)
_cell_angle_alpha                 90
_cell_angle_beta                  105.7165(15)
_cell_angle_gamma                 90
_cell_volume                      1234.61(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used      9817
_cell_measurement_theta_min        2.17
_cell_measurement_theta_max       30.05
 
_exptl_crystal_description        block
_exptl_crystal_colour             'light yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.583          
_exptl_crystal_F_000              592
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.320
_exptl_crystal_size_mid           0.280
_exptl_crystal_size_min           0.230
_exptl_absorpt_coefficient_mu     1.417
_shelx_estimated_absorpt_T_min    0.660
_shelx_estimated_absorpt_T_max    0.736
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6371 
_exptl_absorpt_correction_T_max   0.7460
_exptl_absorpt_process_details    'SADABS, G. Sheldrick; 2014'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_details  
 '0.50 degree frames measured for 20 seconds each' 
_diffrn_measurement_method        'omega and phi scans' 
_diffrn_measurement_device        'APEX Kappa Duo' 
_diffrn_measurement_device_type   'Kappa' 
_diffrn_detector                  'CCD area detector' 
_diffrn_detector_type             'Bruker APEXII'
_diffrn_detector_area_resol_mean  83.33
_diffrn_reflns_number             25107
_diffrn_reflns_av_unetI/netI      0.0281
_diffrn_reflns_av_R_equivalents   0.0321
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.165
_diffrn_reflns_theta_max          30.103
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.966
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              7073
_reflns_number_gt                 6970
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.878
_reflns_Friedel_fraction_max      0.937
_reflns_Friedel_fraction_full     0.982
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'APEX II v2014.11-0 (Bruker, 2014)' 
_computing_cell_refinement        'APEX II v2014.11-0 (Bruker, 2014)' 
_computing_data_reduction         'APEX II v2014.11-0 (Bruker, 2014)'  
_computing_structure_solution     'SHELX (Bruker, 2014)' 
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'SHELXTL (Bruker, 2013)' 
_computing_publication_material   'SHELXTL (Bruker, 2013)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.1906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 3152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.009(5)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          7073
_refine_ls_number_parameters      309
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0204
_refine_ls_R_factor_gt            0.0200
_refine_ls_wR_factor_ref          0.0527
_refine_ls_wR_factor_gt           0.0526
_refine_ls_goodness_of_fit_ref    1.082
_refine_ls_restrained_S_all       1.082
_refine_ls_shift/su_max           0.004
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
I1 I 1.28853(2) 0.25052(2) 1.08962(2) 0.03198(5) Uani 1 1 d . . . . .
S1 S 0.91036(8) 0.43951(4) 0.82621(4) 0.02008(10) Uani 1 1 d . . . . .
O1 O 0.6446(2) 0.30238(11) 0.86133(14) 0.0222(3) Uani 1 1 d . . . . .
O2 O 0.8470(3) 0.47683(12) 0.91558(15) 0.0282(4) Uani 1 1 d . . . . .
O3 O 1.0886(3) 0.47528(12) 0.80136(16) 0.0274(4) Uani 1 1 d . . . . .
O4 O 0.2248(3) -0.06287(15) 0.77354(17) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.9669(3) 0.32985(12) 0.85048(16) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.8622(3) 0.18369(13) 0.88361(17) 0.0206(3) Uani 1 1 d . . . . .
C1 C 1.1685(3) 0.29770(15) 0.84369(17) 0.0187(4) Uani 1 1 d . . . . .
H1 H 1.2707 0.3459 0.8732 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8144(3) 0.27281(13) 0.86565(17) 0.0177(4) Uani 1 1 d . . . . .
C3 C 1.0610(3) 0.14410(15) 0.8880(2) 0.0216(4) Uani 1 1 d . . . . .
H3A H 1.0574 0.1174 0.8157 0.026 Uiso 1 1 calc R U . . .
H3B H 1.0915 0.0955 0.9438 0.026 Uiso 1 1 calc R U . . .
C4 C 1.2257(3) 0.21479(18) 0.91721(18) 0.0212(4) Uani 1 1 d . . . . .
H4 H 1.3522 0.1885 0.9047 0.025 Uiso 1 1 calc R U . . .
C5 C 1.1792(4) 0.27398(15) 0.72950(19) 0.0236(5) Uani 1 1 d . . . . .
H5A H 1.3085 0.2770 0.7152 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0217(3) 0.2490(2) 0.64680(16) 0.0256(4) Uani 1 1 d . . . . .
H6 H 0.8929 0.2469 0.6618 0.031 Uiso 1 1 calc R U . . .
C7 C 1.0271(4) 0.22456(17) 0.5348(2) 0.0296(5) Uani 1 1 d . . . . .
C8 C 1.2063(5) 0.2155(2) 0.5040(2) 0.0432(7) Uani 1 1 d . . . . .
H8 H 1.3326 0.2268 0.5564 0.052 Uiso 1 1 calc R U . . .
C9 C 1.2034(6) 0.1900(3) 0.3970(3) 0.0501(9) Uani 1 1 d . . . . .
H9 H 1.3274 0.1831 0.3776 0.060 Uiso 1 1 calc R U . . .
C10 C 1.0202(6) 0.1749(2) 0.3194(2) 0.0462(8) Uani 1 1 d . . . . .
H10 H 1.0177 0.1579 0.2465 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8422(7) 0.1848(3) 0.3488(3) 0.0568(10) Uani 1 1 d . . . . .
H11 H 0.7159 0.1750 0.2956 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8450(5) 0.2089(3) 0.4559(3) 0.0463(8) Uani 1 1 d . . . . .
H12 H 0.7205 0.2148 0.4752 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7050(4) 0.44445(16) 0.70697(19) 0.0235(4) Uani 1 1 d . . . . .
C14 C 0.7387(4) 0.42813(19) 0.6049(2) 0.0310(5) Uani 1 1 d . . . . .
H14A H 0.8716 0.4155 0.5991 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5749(5) 0.4306(2) 0.5113(2) 0.0397(7) Uani 1 1 d . . . . .
H15 H 0.5955 0.4169 0.4416 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3800(5) 0.4531(2) 0.5184(3) 0.0414(7) Uani 1 1 d . . . . .
C17 C 0.3538(4) 0.4723(2) 0.6220(3) 0.0405(7) Uani 1 1 d . . . . .
H17 H 0.2233 0.4895 0.6277 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5133(4) 0.46688(19) 0.7166(2) 0.0320(5) Uani 1 1 d . . . . .
H18 H 0.4921 0.4783 0.7868 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2024(5) 0.4556(4) 0.4168(3) 0.0622(13) Uani 1 1 d . . . . .
H19A H 0.2506 0.4444 0.3516 0.093 Uiso 1 1 calc R U . . .
H19B H 0.1376 0.5149 0.4106 0.093 Uiso 1 1 calc R U . . .
H19C H 0.1038 0.4092 0.4223 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6953(3) 0.12098(14) 0.86080(19) 0.0197(4) Uani 1 1 d . . . . .
C21 C 0.5730(4) 0.11361(17) 0.75380(19) 0.0251(4) Uani 1 1 d . . . . .
H21 H 0.5982 0.1508 0.6977 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4153(4) 0.05278(18) 0.7282(2) 0.0283(5) Uani 1 1 d . . . . .
H22 H 0.3297 0.0493 0.6552 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3814(4) -0.00375(16) 0.8098(2) 0.0242(4) Uani 1 1 d . . . . .
C24 C 0.5015(4) 0.00334(16) 0.9174(2) 0.0241(4) Uani 1 1 d . . . . .
H24 H 0.4771 -0.0344 0.9733 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6586(3) 0.06665(15) 0.94288(19) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.7404 0.0725 1.0165 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1669(5) -0.1187(2) 0.8518(3) 0.0372(6) Uani 1 1 d . . . . .
H26B H 0.0534 -0.1573 0.8138 0.056 Uiso 1 1 calc R U . . .
H26C H 0.1252 -0.0810 0.9055 0.056 Uiso 1 1 calc R U . . .
H26D H 0.2825 -0.1562 0.8899 0.056 Uiso 1 1 calc R U . . .
 
 
_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 C4 2.166(2) . ?
S1 O2 1.4255(19) . ?
S1 O3 1.4399(19) . ?
S1 N1 1.6844(19) . ?
S1 C13 1.759(2) . ?
O1 C2 1.228(3) . ?
O4 C23 1.365(3) . ?
O4 C26 1.425(4) . ?
N1 C2 1.397(3) . ?
N1 C1 1.483(3) . ?
N2 C2 1.369(3) . ?
N2 C20 1.441(3) . ?
N2 C3 1.468(3) . ?
C1 C5 1.504(3) . ?
C1 C4 1.528(3) . ?
C1 H1 1.0000 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C5 C6 1.334(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.469(3) . ?
C6 H6 0.9500 . ?
C7 C12 1.387(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.390(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C19 1.509(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.386(3) . ?
C20 C25 1.389(3) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 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
O2 S1 O3 119.03(12) . . ?
O2 S1 N1 109.69(10) . . ?
O3 S1 N1 103.34(10) . . ?
O2 S1 C13 108.48(12) . . ?
O3 S1 C13 108.95(11) . . ?
N1 S1 C13 106.65(11) . . ?
C23 O4 C26 118.9(2) . . ?
C2 N1 C1 123.53(18) . . ?
C2 N1 S1 117.97(14) . . ?
C1 N1 S1 118.22(15) . . ?
C2 N2 C20 116.88(18) . . ?
C2 N2 C3 124.87(19) . . ?
C20 N2 C3 115.04(18) . . ?
N1 C1 C5 114.72(18) . . ?
N1 C1 C4 108.30(17) . . ?
C5 C1 C4 108.74(18) . . ?
N1 C1 H1 108.3 . . ?
C5 C1 H1 108.3 . . ?
C4 C1 H1 108.3 . . ?
O1 C2 N2 122.3(2) . . ?
O1 C2 N1 120.56(18) . . ?
N2 C2 N1 117.14(19) . . ?
N2 C3 C4 110.59(18) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C1 111.20(18) . . ?
C3 C4 I1 110.30(15) . . ?
C1 C4 I1 111.11(16) . . ?
C3 C4 H4 108.0 . . ?
C1 C4 H4 108.0 . . ?
I1 C4 H4 108.0 . . ?
C6 C5 C1 125.2(2) . . ?
C6 C5 H5A 117.4 . . ?
C1 C5 H5A 117.4 . . ?
C5 C6 C7 126.6(2) . . ?
C5 C6 H6 116.7 . . ?
C7 C6 H6 116.7 . . ?
C12 C7 C8 118.1(3) . . ?
C12 C7 C6 118.7(3) . . ?
C8 C7 C6 123.2(2) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.9(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 121.3(2) . . ?
C18 C13 S1 119.23(19) . . ?
C14 C13 S1 119.42(19) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 C19 120.8(3) . . ?
C15 C16 C19 120.8(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.8(2) . . ?
C21 C20 N2 118.8(2) . . ?
C25 C20 N2 121.4(2) . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
O4 C23 C24 125.4(2) . . ?
O4 C23 C22 114.4(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 120.2(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C26 H26D 109.5 . . ?
H26B C26 H26D 109.5 . . ?
H26C C26 H26D 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
O2 S1 N1 C2 58.97(19) . . . . ?
O3 S1 N1 C2 -173.11(16) . . . . ?
C13 S1 N1 C2 -58.33(19) . . . . ?
O2 S1 N1 C1 -126.91(17) . . . . ?
O3 S1 N1 C1 1.00(18) . . . . ?
C13 S1 N1 C1 115.79(17) . . . . ?
C2 N1 C1 C5 89.2(2) . . . . ?
S1 N1 C1 C5 -84.5(2) . . . . ?
C2 N1 C1 C4 -32.4(3) . . . . ?
S1 N1 C1 C4 153.82(16) . . . . ?
C20 N2 C2 O1 20.4(3) . . . . ?
C3 N2 C2 O1 179.1(2) . . . . ?
C20 N2 C2 N1 -158.67(19) . . . . ?
C3 N2 C2 N1 0.0(3) . . . . ?
C1 N1 C2 O1 -173.81(19) . . . . ?
S1 N1 C2 O1 0.0(3) . . . . ?
C1 N1 C2 N2 5.3(3) . . . . ?
S1 N1 C2 N2 179.03(16) . . . . ?
C2 N2 C3 C4 23.4(3) . . . . ?
C20 N2 C3 C4 -177.55(19) . . . . ?
N2 C3 C4 C1 -50.4(2) . . . . ?
N2 C3 C4 I1 73.3(2) . . . . ?
N1 C1 C4 C3 54.2(2) . . . . ?
C5 C1 C4 C3 -71.1(2) . . . . ?
N1 C1 C4 I1 -69.13(19) . . . . ?
C5 C1 C4 I1 165.61(15) . . . . ?
N1 C1 C5 C6 -25.1(3) . . . . ?
C4 C1 C5 C6 96.3(3) . . . . ?
C1 C5 C6 C7 -179.3(2) . . . . ?
C5 C6 C7 C12 -173.6(3) . . . . ?
C5 C6 C7 C8 6.9(5) . . . . ?
C12 C7 C8 C9 -1.0(5) . . . . ?
C6 C7 C8 C9 178.5(3) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
C6 C7 C12 C11 -179.4(3) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
O2 S1 C13 C18 -10.5(2) . . . . ?
O3 S1 C13 C18 -141.5(2) . . . . ?
N1 S1 C13 C18 107.6(2) . . . . ?
O2 S1 C13 C14 167.8(2) . . . . ?
O3 S1 C13 C14 36.8(2) . . . . ?
N1 S1 C13 C14 -74.1(2) . . . . ?
C18 C13 C14 C15 -2.8(4) . . . . ?
S1 C13 C14 C15 178.9(2) . . . . ?
C13 C14 C15 C16 2.8(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C19 -179.9(3) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C19 C16 C17 C18 177.5(3) . . . . ?
C16 C17 C18 C13 2.1(5) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
S1 C13 C18 C17 178.7(2) . . . . ?
C2 N2 C20 C21 62.9(3) . . . . ?
C3 N2 C20 C21 -97.9(2) . . . . ?
C2 N2 C20 C25 -118.9(2) . . . . ?
C3 N2 C20 C25 80.4(3) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
N2 C20 C21 C22 178.3(2) . . . . ?
C20 C21 C22 C23 -1.8(4) . . . . ?
C26 O4 C23 C24 4.5(4) . . . . ?
C26 O4 C23 C22 -175.0(2) . . . . ?
C21 C22 C23 O4 -178.1(2) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
O4 C23 C24 C25 179.4(2) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C21 C20 C25 C24 1.3(3) . . . . ?
N2 C20 C25 C24 -176.9(2) . . . . ?
C23 C24 C25 C20 -0.8(4) . . . . ?
 
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 
C3 H3B O2  0.99 2.46 3.446(3) 177.4 2_747
C5 H5A O1  0.95 2.55 3.194(3) 124.8 1_655
C26 H26B I1  0.98 3.22 3.908(3) 128.6 2_647
C26 H26C O2  0.98 2.37 3.285(4) 154.4 2_647
C26 H26D I1  0.98 3.19 4.086(3) 152.6 2_747
 
_refine_diff_density_max    0.655
_refine_diff_density_min   -0.290
_refine_diff_density_rms    0.051



