 
data_su1401
 
_publ_section_title           SU1401

_publ_contact_author_name     'Michael Ryan'

_publ_contact_author_address  
'Department of Chemistry, Stanford University'

_publ_contact_author_email    ryanlx@stanford.edu

_publ_contact_author_phone    ?

_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C26 H41 N O4 S' 
_chemical_formula_sum
 'C26 H41 N O4 S' 
_chemical_formula_weight          463.66

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            'P 1'
 
_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'
 
_cell_length_a                    5.8864(3)
_cell_length_b                    9.2540(6)
_cell_length_c                    12.6617(7)
_cell_angle_alpha                 104.549(2)
_cell_angle_beta                  95.9357(14)
_cell_angle_gamma                 105.2328(15)
_cell_volume                      633.46(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9839 
_cell_measurement_theta_min       3.67 
_cell_measurement_theta_max       71.98 
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.215          
_exptl_crystal_F_000              252
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.170
_exptl_crystal_size_mid           0.110
_exptl_crystal_size_min           0.090
_exptl_absorpt_coefficient_mu     1.377
_shelx_estimated_absorpt_T_min    0.800
_shelx_estimated_absorpt_T_max    0.886
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.8230 
_exptl_absorpt_correction_T_max   0.9572 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2008)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Incoatec micro-focus'                        
_diffrn_source_monochromator      'MONTEL Multi-layer'        
_diffrn_measurement_device_type   'Bruker APEX-II' 
_diffrn_measurement_method        
'combination of ω and φ-scans ' 
_diffrn_detector_area_resol_mean   8.33 
_diffrn_reflns_number             20537
_diffrn_reflns_av_unetI/netI      0.0305
_diffrn_reflns_av_R_equivalents   0.0265
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          3.667
_diffrn_reflns_theta_max          71.975
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.958
_diffrn_measured_fraction_theta_full  0.964
_diffrn_reflns_Laue_measured_fraction_max    0.958
_diffrn_reflns_Laue_measured_fraction_full   0.964
_diffrn_reflns_point_group_measured_fraction_max   0.918
_diffrn_reflns_point_group_measured_fraction_full  0.928
_reflns_number_total              4568
_reflns_number_gt                 4538
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.917
_reflns_Friedel_fraction_max      0.878
_reflns_Friedel_fraction_full     0.892
 
_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        'Bruker APEX-II v2013-10.0' 
_computing_cell_refinement        'Bruker SAINT v8.32B' 
_computing_data_reduction         'Bruker SAINT v8.32B' 
_computing_structure_solution     'SHELXT-2014/2 (Sheldrick, 2014)' 
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker XP'
_computing_publication_material   'CIFTAB (Sheldrick, 2008)'
 
_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)+(0.0392P)²+0.0377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      vecmap
_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_abs_structure_details
;
 Flack x determined using 2147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.075(4)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          4568
_refine_ls_number_parameters      297
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0250
_refine_ls_R_factor_gt            0.0249
_refine_ls_wR_factor_ref          0.0628
_refine_ls_wR_factor_gt           0.0627
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.078
_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_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
S1 S 1.01347(5) -0.00194(4) -0.00388(3) 0.01524(10) Uani 1 1 d . . . . .
O1 O 1.1638(2) 0.11115(16) -0.04636(10) 0.0202(3) Uani 1 1 d . . . . .
O2 O 1.1168(2) -0.11133(16) 0.02946(10) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.1119(3) 0.00708(19) -0.42609(12) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.4839(3) 0.13694(18) -0.31870(12) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.7854(3) -0.10452(18) -0.10347(12) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.8966(3) 0.0973(2) 0.10913(14) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.8605(3) 0.2437(2) 0.11163(14) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.7743(3) 0.3185(2) 0.20175(15) 0.0184(3) Uani 1 1 d . . . . .
H3 H 0.7485 0.4161 0.2038 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7246(3) 0.2558(2) 0.28881(15) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.7559(3) 0.1108(2) 0.28227(15) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.7211 0.0665 0.3409 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8360(3) 0.0266(2) 0.19397(14) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.9199(3) 0.3351(2) 0.02759(14) 0.0179(4) Uani 1 1 d . . . . .
H7 H 0.9463 0.2628 -0.0401 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7190(3) 0.4002(2) -0.00773(16) 0.0226(4) Uani 1 1 d . . . . .
H8A H 0.7544 0.4418 -0.0701 0.034 Uiso 1 1 calc R U . . .
H8B H 0.7082 0.4841 0.0547 0.034 Uiso 1 1 calc R U . . .
H8C H 0.5665 0.3163 -0.0303 0.034 Uiso 1 1 calc R U . . .
C9 C 1.1538(3) 0.4682(2) 0.07769(17) 0.0257(4) Uani 1 1 d . . . . .
H9A H 1.2826 0.4244 0.0951 0.039 Uiso 1 1 calc R U . . .
H9B H 1.1334 0.5385 0.1457 0.039 Uiso 1 1 calc R U . . .
H9C H 1.1948 0.5268 0.0242 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6406(3) 0.3425(2) 0.38871(15) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.6033 0.2721 0.4370 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4137(3) 0.3829(3) 0.35558(17) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.2869 0.2868 0.3138 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4462 0.4537 0.3092 0.040 Uiso 1 1 calc R U . . .
H11C H 0.3621 0.4341 0.4224 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8384(4) 0.4905(3) 0.4567(2) 0.0433(6) Uani 1 1 d . . . . .
H12A H 0.9802 0.4624 0.4810 0.065 Uiso 1 1 calc R U . . .
H12B H 0.7823 0.5427 0.5217 0.065 Uiso 1 1 calc R U . . .
H12C H 0.8797 0.5613 0.4109 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8600(3) -0.1312(2) 0.20160(14) 0.0173(3) Uani 1 1 d . . . . .
H13 H 0.8666 -0.1941 0.1258 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6469(4) -0.2238(3) 0.2413(2) 0.0352(5) Uani 1 1 d . . . . .
H14A H 0.4975 -0.2231 0.1997 0.053 Uiso 1 1 calc R U . . .
H14B H 0.6563 -0.1755 0.3206 0.053 Uiso 1 1 calc R U . . .
H14C H 0.6505 -0.3319 0.2291 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0943(4) -0.1058(3) 0.27830(16) 0.0277(4) Uani 1 1 d . . . . .
H15A H 1.2294 -0.0519 0.2493 0.042 Uiso 1 1 calc R U . . .
H15B H 1.1103 -0.2073 0.2821 0.042 Uiso 1 1 calc R U . . .
H15C H 1.0934 -0.0420 0.3527 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6006(3) -0.2350(2) -0.08664(14) 0.0187(3) Uani 1 1 d . . . . .
H16A H 0.5270 -0.1986 -0.0221 0.022 Uiso 1 1 calc R U . . .
H16B H 0.6679 -0.3187 -0.0756 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4203(3) -0.2912(2) -0.19441(14) 0.0184(4) Uani 1 1 d . . . . .
C18 C 0.5277(3) -0.3036(2) -0.29868(15) 0.0209(4) Uani 1 1 d . . . . .
H18A H 0.4259 -0.3757 -0.3691 0.025 Uiso 1 1 calc R U . . .
H18B H 0.6998 -0.2959 -0.2920 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4619(3) -0.1577(2) -0.24607(14) 0.0173(3) Uani 1 1 d . . . . .
C20 C 0.6658(3) -0.0238(2) -0.16873(14) 0.0174(4) Uani 1 1 d . . . . .
H20A H 0.7759 0.0293 -0.2108 0.021 Uiso 1 1 calc R U . . .
H20B H 0.6051 0.0539 -0.1202 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1742(3) -0.3962(2) -0.19541(16) 0.0236(4) Uani 1 1 d . . . . .
H21A H 0.0977 -0.3398 -0.1408 0.035 Uiso 1 1 calc R U . . .
H21B H 0.1894 -0.4901 -0.1767 0.035 Uiso 1 1 calc R U . . .
H21C H 0.0763 -0.4265 -0.2694 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2576(3) -0.1164(2) -0.30146(15) 0.0195(4) Uani 1 1 d . . . . .
H22A H 0.1859 -0.0601 -0.2432 0.023 Uiso 1 1 calc R U . . .
H22B H 0.1329 -0.2145 -0.3448 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3289(3) -0.0153(2) -0.37861(16) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.1392(4) 0.1706(3) -0.3960(2) 0.0350(5) Uani 1 1 d . . . . .
H24A H -0.0114 0.1916 -0.3788 0.042 Uiso 1 1 calc R U . . .
H24B H 0.1883 0.2159 -0.4561 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3346(4) 0.2360(3) -0.2937(2) 0.0333(5) Uani 1 1 d . . . . .
H25A H 0.4229 0.3467 -0.2842 0.040 Uiso 1 1 calc R U . . .
H25B H 0.2685 0.2275 -0.2260 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4516(4) -0.0853(3) -0.46878(16) 0.0280(4) Uani 1 1 d . . . . .
H26A H 0.4767 -0.0203 -0.5194 0.042 Uiso 1 1 calc R U . . .
H26B H 0.3510 -0.1913 -0.5102 0.042 Uiso 1 1 calc R U . . .
H26C H 0.6065 -0.0895 -0.4352 0.042 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
S1 O2 1.4345(13) . ?
S1 O1 1.4359(13) . ?
S1 N1 1.6347(15) . ?
S1 C1 1.7998(18) . ?
O3 C24 1.425(3) . ?
O3 C23 1.442(2) . ?
O4 C23 1.427(3) . ?
O4 C25 1.431(3) . ?
N1 C16 1.474(2) . ?
N1 C20 1.484(2) . ?
C1 C2 1.418(3) . ?
C1 C6 1.421(2) . ?
C2 C3 1.395(3) . ?
C2 C7 1.531(2) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C10 1.522(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C13 1.530(2) . ?
C7 C9 1.533(2) . ?
C7 C8 1.537(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(3) . ?
C10 C12 1.528(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(2) . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(2) . ?
C17 C21 1.514(3) . ?
C17 C19 1.515(3) . ?
C18 C19 1.515(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.512(2) . ?
C19 C20 1.517(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.513(3) . ?
C24 C25 1.516(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 O1 116.93(8) . . ?
O2 S1 N1 106.73(8) . . ?
O1 S1 N1 106.56(8) . . ?
O2 S1 C1 109.62(8) . . ?
O1 S1 C1 109.50(8) . . ?
N1 S1 C1 106.98(8) . . ?
C24 O3 C23 108.36(16) . . ?
C23 O4 C25 106.72(16) . . ?
C16 N1 C20 108.37(13) . . ?
C16 N1 S1 119.78(11) . . ?
C20 N1 S1 119.61(12) . . ?
C2 C1 C6 120.44(15) . . ?
C2 C1 S1 119.86(13) . . ?
C6 C1 S1 119.68(13) . . ?
C3 C2 C1 118.16(16) . . ?
C3 C2 C7 115.24(16) . . ?
C1 C2 C7 126.51(15) . . ?
C4 C3 C2 122.66(18) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 117.64(16) . . ?
C5 C4 C10 120.54(16) . . ?
C3 C4 C10 121.82(17) . . ?
C4 C5 C6 123.33(17) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 117.64(16) . . ?
C5 C6 C13 115.75(15) . . ?
C1 C6 C13 126.55(16) . . ?
C2 C7 C9 108.68(14) . . ?
C2 C7 C8 113.09(14) . . ?
C9 C7 C8 110.39(16) . . ?
C2 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 C11 112.25(15) . . ?
C4 C10 C12 110.83(16) . . ?
C11 C10 C12 110.23(18) . . ?
C4 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C6 109.69(15) . . ?
C15 C13 C14 110.56(17) . . ?
C6 C13 C14 112.17(15) . . ?
C15 C13 H13 108.1 . . ?
C6 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 102.65(14) . . ?
N1 C16 H16A 111.2 . . ?
C17 C16 H16A 111.2 . . ?
N1 C16 H16B 111.2 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.2 . . ?
C18 C17 C21 121.28(15) . . ?
C18 C17 C19 60.01(12) . . ?
C21 C17 C19 123.54(16) . . ?
C18 C17 C16 115.11(15) . . ?
C21 C17 C16 117.16(15) . . ?
C19 C17 C16 106.85(15) . . ?
C17 C18 C19 60.05(12) . . ?
C17 C18 H18A 117.8 . . ?
C19 C18 H18A 117.8 . . ?
C17 C18 H18B 117.8 . . ?
C19 C18 H18B 117.8 . . ?
H18A C18 H18B 114.9 . . ?
C22 C19 C18 121.87(15) . . ?
C22 C19 C17 122.14(16) . . ?
C18 C19 C17 59.94(12) . . ?
C22 C19 C20 117.33(16) . . ?
C18 C19 C20 115.20(15) . . ?
C17 C19 C20 106.98(14) . . ?
N1 C20 C19 102.52(14) . . ?
N1 C20 H20A 111.3 . . ?
C19 C20 H20A 111.3 . . ?
N1 C20 H20B 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 C23 114.45(15) . . ?
C19 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C19 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O4 C23 O3 106.25(16) . . ?
O4 C23 C26 107.62(16) . . ?
O3 C23 C26 110.71(15) . . ?
O4 C23 C22 111.67(15) . . ?
O3 C23 C22 106.43(15) . . ?
C26 C23 C22 113.92(17) . . ?
O3 C24 C25 103.22(17) . . ?
O3 C24 H24A 111.1 . . ?
C25 C24 H24A 111.1 . . ?
O3 C24 H24B 111.1 . . ?
C25 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
O4 C25 C24 101.98(18) . . ?
O4 C25 H25A 111.4 . . ?
C24 C25 H25A 111.4 . . ?
O4 C25 H25B 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.2 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 C16 52.40(14) . . . . ?
O1 S1 N1 C16 178.05(12) . . . . ?
C1 S1 N1 C16 -64.89(14) . . . . ?
O2 S1 N1 C20 -169.62(12) . . . . ?
O1 S1 N1 C20 -43.97(14) . . . . ?
C1 S1 N1 C20 73.09(14) . . . . ?
O2 S1 C1 C2 158.64(13) . . . . ?
O1 S1 C1 C2 29.12(15) . . . . ?
N1 S1 C1 C2 -85.98(14) . . . . ?
O2 S1 C1 C6 -22.79(15) . . . . ?
O1 S1 C1 C6 -152.31(12) . . . . ?
N1 S1 C1 C6 92.58(14) . . . . ?
C6 C1 C2 C3 2.7(2) . . . . ?
S1 C1 C2 C3 -178.72(13) . . . . ?
C6 C1 C2 C7 179.10(15) . . . . ?
S1 C1 C2 C7 -2.3(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C4 -176.29(16) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 C10 177.37(17) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C10 C4 C5 C6 -178.93(15) . . . . ?
C4 C5 C6 C1 2.5(3) . . . . ?
C4 C5 C6 C13 179.87(16) . . . . ?
C2 C1 C6 C5 -4.1(2) . . . . ?
S1 C1 C6 C5 177.30(12) . . . . ?
C2 C1 C6 C13 178.80(15) . . . . ?
S1 C1 C6 C13 0.2(2) . . . . ?
C3 C2 C7 C9 74.5(2) . . . . ?
C1 C2 C7 C9 -102.0(2) . . . . ?
C3 C2 C7 C8 -48.5(2) . . . . ?
C1 C2 C7 C8 135.05(17) . . . . ?
C5 C4 C10 C11 -123.65(19) . . . . ?
C3 C4 C10 C11 56.9(2) . . . . ?
C5 C4 C10 C12 112.6(2) . . . . ?
C3 C4 C10 C12 -66.9(2) . . . . ?
C5 C6 C13 C15 -80.15(19) . . . . ?
C1 C6 C13 C15 97.0(2) . . . . ?
C5 C6 C13 C14 43.1(2) . . . . ?
C1 C6 C13 C14 -139.77(18) . . . . ?
C20 N1 C16 C17 35.02(16) . . . . ?
S1 N1 C16 C17 177.20(12) . . . . ?
N1 C16 C17 C18 43.61(19) . . . . ?
N1 C16 C17 C21 -164.15(15) . . . . ?
N1 C16 C17 C19 -20.61(17) . . . . ?
C21 C17 C18 C19 113.32(19) . . . . ?
C16 C17 C18 C19 -95.69(17) . . . . ?
C17 C18 C19 C22 -111.35(19) . . . . ?
C17 C18 C19 C20 95.78(16) . . . . ?
C18 C17 C19 C22 110.90(19) . . . . ?
C21 C17 C19 C22 1.2(3) . . . . ?
C16 C17 C19 C22 -139.39(16) . . . . ?
C21 C17 C19 C18 -109.67(19) . . . . ?
C16 C17 C19 C18 109.71(16) . . . . ?
C18 C17 C19 C20 -109.73(16) . . . . ?
C21 C17 C19 C20 140.60(16) . . . . ?
C16 C17 C19 C20 -0.02(19) . . . . ?
C16 N1 C20 C19 -35.04(16) . . . . ?
S1 N1 C20 C19 -177.29(12) . . . . ?
C22 C19 C20 N1 162.13(14) . . . . ?
C18 C19 C20 N1 -43.71(19) . . . . ?
C17 C19 C20 N1 20.49(17) . . . . ?
C18 C19 C22 C23 -89.9(2) . . . . ?
C17 C19 C22 C23 -162.06(17) . . . . ?
C20 C19 C22 C23 62.5(2) . . . . ?
C25 O4 C23 O3 22.43(19) . . . . ?
C25 O4 C23 C26 141.05(17) . . . . ?
C25 O4 C23 C22 -93.22(19) . . . . ?
C24 O3 C23 O4 0.8(2) . . . . ?
C24 O3 C23 C26 -115.8(2) . . . . ?
C24 O3 C23 C22 119.96(18) . . . . ?
C19 C22 C23 O4 -66.4(2) . . . . ?
C19 C22 C23 O3 178.06(15) . . . . ?
C19 C22 C23 C26 55.8(2) . . . . ?
C23 O3 C24 C25 -22.0(2) . . . . ?
C23 O4 C25 C24 -35.2(2) . . . . ?
O3 C24 C25 O4 34.8(2) . . . . ?
 
_refine_diff_density_max    0.139
_refine_diff_density_min   -0.257
_refine_diff_density_rms    0.046

_shelxl_version_number 2014-3



