 
data_shelxl
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C31 H41 Cl N2 O2 S' 
_chemical_formula_weight          541.17

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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_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'
 '-x, -y, -z'
 
_cell_length_a                    11.082(2)
_cell_length_b                    11.691(2)
_cell_length_c                    13.348(3)
_cell_angle_alpha                 71.65(3)
_cell_angle_beta                  70.54(3)
_cell_angle_gamma                 64.18(3)
_cell_volume                      1438.2(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     113(2)
_cell_measurement_reflns_used           3849
_cell_measurement_theta_min             1.6515
_cell_measurement_theta_max             27.9584
 
_exptl_crystal_description        plate
_exptl_crystal_colour              colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.250          
_exptl_crystal_F_000              580
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     0.236
_shelx_estimated_absorpt_T_min    0.954
_shelx_estimated_absorpt_T_max    0.972
_exptl_absorpt_correction_type    MULTI-SCAN
_exptl_absorpt_correction_T_min   0.5495
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details    crystalclear
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       113(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'rigaku saturn' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             17420
_diffrn_reflns_av_unetI/netI      0.0832
_diffrn_reflns_av_R_equivalents   0.0541
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.651
_diffrn_reflns_theta_max          27.870
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              6832
_reflns_number_gt                 4051
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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        'crystalclear' 
_computing_cell_refinement        'crystalclear' 
_computing_data_reduction         'crystalclear' 
_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           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6832
_refine_ls_number_parameters      340
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0776
_refine_ls_R_factor_gt            0.0480
_refine_ls_wR_factor_ref          0.1600
_refine_ls_wR_factor_gt           0.1183
_refine_ls_goodness_of_fit_ref    0.994
_refine_ls_restrained_S_all       0.994
_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_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 0.77546(6) 1.05117(5) 0.50055(4) 0.02363(16) Uani 1 1 d . . . . .
Cl1 Cl 0.36541(6) 1.17343(6) 0.11741(5) 0.03265(17) Uani 1 1 d . . . . .
O1 O 0.82676(18) 1.10465(16) 0.55379(12) 0.0304(4) Uani 1 1 d . . . . .
O2 O 0.64344(16) 1.03986(16) 0.54731(12) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.8879(2) 0.90818(18) 0.48988(16) 0.0256(4) Uani 1 1 d D . . . .
H1 H 0.9768(12) 0.898(2) 0.4670(19) 0.031 Uiso 1 1 d D U . . .
N2 N 0.7979(2) 0.8735(2) 0.10596(15) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.8638(2) 0.8089(2) 0.46115(18) 0.0260(5) Uani 1 1 d . . . . .
H1A H 0.762140 0.832242 0.476630 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9236(3) 0.6798(2) 0.5349(2) 0.0327(6) Uani 1 1 d . . . . .
H2A H 0.931038 0.609460 0.504317 0.039 Uiso 1 1 calc R U . . .
H2B H 1.017901 0.667365 0.534729 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8410(3) 0.6668(3) 0.6513(2) 0.0377(6) Uani 1 1 d . . . . .
H3A H 0.821639 0.743884 0.678812 0.045 Uiso 1 1 calc R U . . .
H3B H 0.897465 0.589709 0.696165 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7037(3) 0.6535(3) 0.6652(2) 0.0396(7) Uani 1 1 d . . . . .
H4A H 0.648556 0.661819 0.739863 0.048 Uiso 1 1 calc R U . . .
H4B H 0.651531 0.725987 0.614625 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7195(3) 0.5263(3) 0.6447(2) 0.0408(7) Uani 1 1 d . . . . .
H5A H 0.802423 0.499716 0.586009 0.049 Uiso 1 1 calc R U . . .
H5B H 0.734768 0.458711 0.711065 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5972(3) 0.5322(3) 0.6136(2) 0.0404(7) Uani 1 1 d . . . . .
H6A H 0.513321 0.564818 0.669912 0.048 Uiso 1 1 calc R U . . .
H6B H 0.609830 0.443058 0.613421 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5736(3) 0.6189(2) 0.5018(2) 0.0330(6) Uani 1 1 d . . . . .
H7A H 0.482648 0.630372 0.494804 0.040 Uiso 1 1 calc R U . . .
H7B H 0.571387 0.705483 0.498689 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6825(3) 0.5645(2) 0.4071(2) 0.0341(6) Uani 1 1 d . . . . .
H8A H 0.667003 0.491930 0.397246 0.041 Uiso 1 1 calc R U . . .
H8B H 0.773970 0.529071 0.424292 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6839(3) 0.6645(2) 0.30084(19) 0.0341(6) Uani 1 1 d . . . . .
H9A H 0.589647 0.706203 0.288091 0.041 Uiso 1 1 calc R U . . .
H9B H 0.744573 0.618449 0.240870 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7335(2) 0.7733(2) 0.29614(18) 0.0273(5) Uani 1 1 d . . . . .
H10 H 0.678609 0.812430 0.361696 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8849(3) 0.7187(2) 0.29880(19) 0.0307(6) Uani 1 1 d . . . . .
H11A H 0.941750 0.708544 0.224815 0.037 Uiso 1 1 calc R U . . .
H11B H 0.906932 0.631485 0.346333 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9238(2) 0.8038(2) 0.33957(19) 0.0300(5) Uani 1 1 d . . . . .
H12A H 0.892334 0.893259 0.296754 0.036 Uiso 1 1 calc R U . . .
H12B H 1.025431 0.771705 0.325415 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7718(2) 1.1485(2) 0.36979(17) 0.0205(5) Uani 1 1 d . . . . .
C14 C 0.8562(3) 1.2205(2) 0.32367(19) 0.0303(6) Uani 1 1 d . . . . .
H14 H 0.914846 1.218111 0.363059 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8543(3) 1.2954(2) 0.22084(19) 0.0313(6) Uani 1 1 d . . . . .
H15 H 0.911631 1.344834 0.190627 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7713(2) 1.3007(2) 0.16009(17) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.6895(2) 1.2259(2) 0.20704(18) 0.0260(5) Uani 1 1 d . . . . .
H17 H 0.632928 1.226314 0.166770 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6886(2) 1.1509(2) 0.31069(18) 0.0256(5) Uani 1 1 d . . . . .
H18 H 0.631274 1.101521 0.341119 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7607(3) 1.3907(2) 0.04891(19) 0.0293(5) Uani 1 1 d . . . . .
C20 C 0.7674(3) 1.3192(3) -0.0320(2) 0.0444(7) Uani 1 1 d . . . . .
H20A H 0.857037 1.248030 -0.042956 0.067 Uiso 1 1 calc R U . . .
H20B H 0.755431 1.379583 -0.101295 0.067 Uiso 1 1 calc R U . . .
H20C H 0.694014 1.284148 -0.003678 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6222(3) 1.5044(3) 0.0655(2) 0.0482(8) Uani 1 1 d . . . . .
H21A H 0.547498 1.471115 0.097923 0.072 Uiso 1 1 calc R U . . .
H21B H 0.608948 1.562059 -0.004626 0.072 Uiso 1 1 calc R U . . .
H21C H 0.621703 1.552750 0.113881 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8751(3) 1.4449(3) 0.0016(2) 0.0494(8) Uani 1 1 d . . . . .
H22A H 0.863204 1.503729 0.045703 0.074 Uiso 1 1 calc R U . . .
H22B H 0.870972 1.492512 -0.072905 0.074 Uiso 1 1 calc R U . . .
H22C H 0.964627 1.373482 0.001614 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7006(2) 0.8783(2) 0.19679(17) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.5659(2) 0.9723(2) 0.20303(18) 0.0238(5) Uani 1 1 d . . . . .
H24 H 0.499635 0.974846 0.270162 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5318(2) 1.0596(2) 0.11152(18) 0.0223(5) Uani 1 1 d . . . . .
C26 C 0.6299(2) 1.0570(2) 0.01181(17) 0.0226(5) Uani 1 1 d . . . . .
C27 C 0.6017(3) 1.1396(2) -0.08815(18) 0.0274(5) Uani 1 1 d . . . . .
H27 H 0.512315 1.203521 -0.090623 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7043(3) 1.1269(2) -0.18136(19) 0.0327(6) Uani 1 1 d . . . . .
H28 H 0.685505 1.182331 -0.248265 0.039 Uiso 1 1 calc R U . . .
C29 C 0.8361(3) 1.0331(3) -0.1784(2) 0.0371(6) Uani 1 1 d . . . . .
H29 H 0.905389 1.024047 -0.243717 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8667(3) 0.9539(3) -0.08272(19) 0.0348(6) Uani 1 1 d . . . . .
H30 H 0.958069 0.893761 -0.081743 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7636(2) 0.9610(2) 0.01465(18) 0.0259(5) 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
S1 O2 1.4339(17) . ?
S1 O1 1.4415(17) . ?
S1 N1 1.608(2) . ?
S1 C13 1.760(2) . ?
Cl1 C25 1.735(2) . ?
N1 C1 1.478(3) . ?
N1 H1 0.894(10) . ?
N2 C23 1.325(3) . ?
N2 C31 1.365(3) . ?
C1 C2 1.520(3) . ?
C1 C12 1.545(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.517(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.542(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.513(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.549(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.568(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C23 1.518(3) . ?
C10 C11 1.523(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.531(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.386(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 C19 1.532(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.524(4) . ?
C19 C20 1.527(3) . ?
C19 C21 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.410(3) . ?
C24 C25 1.365(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(3) . ?
C26 C27 1.419(3) . ?
C26 C31 1.420(3) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(3) . ?
C30 H30 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
O2 S1 O1 120.11(10) . . ?
O2 S1 N1 107.45(11) . . ?
O1 S1 N1 106.21(11) . . ?
O2 S1 C13 107.65(11) . . ?
O1 S1 C13 106.26(10) . . ?
N1 S1 C13 108.79(11) . . ?
C1 N1 S1 124.18(16) . . ?
C1 N1 H1 110.8(16) . . ?
S1 N1 H1 118.1(16) . . ?
C23 N2 C31 117.9(2) . . ?
N1 C1 C2 107.84(19) . . ?
N1 C1 C12 111.71(19) . . ?
C2 C1 C12 112.8(2) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
C12 C1 H1A 108.1 . . ?
C3 C2 C1 114.8(2) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 113.6(2) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 114.3(2) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 114.2(2) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 114.8(2) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 113.6(2) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 113.5(2) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 115.21(19) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C23 C10 C11 113.1(2) . . ?
C23 C10 C9 108.27(19) . . ?
C11 C10 C9 111.7(2) . . ?
C23 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
C10 C11 C12 113.4(2) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C1 115.29(19) . . ?
C11 C12 H12A 108.5 . . ?
C1 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C18 C13 C14 119.5(2) . . ?
C18 C13 S1 120.48(17) . . ?
C14 C13 S1 120.00(18) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C19 122.5(2) . . ?
C17 C16 C19 120.2(2) . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C22 C19 C20 107.9(2) . . ?
C22 C19 C16 112.6(2) . . ?
C20 C19 C16 110.8(2) . . ?
C22 C19 C21 108.3(2) . . ?
C20 C19 C21 110.4(2) . . ?
C16 C19 C21 106.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 122.7(2) . . ?
N2 C23 C10 118.4(2) . . ?
C24 C23 C10 118.8(2) . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 Cl1 119.72(18) . . ?
C26 C25 Cl1 119.62(17) . . ?
C25 C26 C27 124.4(2) . . ?
C25 C26 C31 115.8(2) . . ?
C27 C26 C31 119.8(2) . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
N2 C31 C30 117.8(2) . . ?
N2 C31 C26 123.7(2) . . ?
C30 C31 C26 118.4(2) . . ?
 
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 C1 37.0(2) . . . . ?
O1 S1 N1 C1 166.72(17) . . . . ?
C13 S1 N1 C1 -79.3(2) . . . . ?
S1 N1 C1 C2 -137.18(19) . . . . ?
S1 N1 C1 C12 98.4(2) . . . . ?
N1 C1 C2 C3 73.4(3) . . . . ?
C12 C1 C2 C3 -162.8(2) . . . . ?
C1 C2 C3 C4 71.3(3) . . . . ?
C2 C3 C4 C5 68.8(3) . . . . ?
C3 C4 C5 C6 -156.6(2) . . . . ?
C4 C5 C6 C7 67.2(3) . . . . ?
C5 C6 C7 C8 69.4(3) . . . . ?
C6 C7 C8 C9 -163.5(2) . . . . ?
C7 C8 C9 C10 69.1(3) . . . . ?
C8 C9 C10 C23 -168.3(2) . . . . ?
C8 C9 C10 C11 66.4(3) . . . . ?
C23 C10 C11 C12 80.7(2) . . . . ?
C9 C10 C11 C12 -156.83(19) . . . . ?
C10 C11 C12 C1 69.2(3) . . . . ?
N1 C1 C12 C11 -171.12(19) . . . . ?
C2 C1 C12 C11 67.2(3) . . . . ?
O2 S1 C13 C18 -29.2(2) . . . . ?
O1 S1 C13 C18 -159.06(18) . . . . ?
N1 S1 C13 C18 87.0(2) . . . . ?
O2 S1 C13 C14 152.82(19) . . . . ?
O1 S1 C13 C14 22.9(2) . . . . ?
N1 S1 C13 C14 -91.0(2) . . . . ?
C18 C13 C14 C15 1.2(4) . . . . ?
S1 C13 C14 C15 179.23(19) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C19 175.7(2) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C19 C16 C17 C18 -175.1(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C14 C13 C18 C17 -0.6(3) . . . . ?
S1 C13 C18 C17 -178.57(17) . . . . ?
C15 C16 C19 C22 14.6(3) . . . . ?
C17 C16 C19 C22 -169.4(2) . . . . ?
C15 C16 C19 C20 135.5(3) . . . . ?
C17 C16 C19 C20 -48.4(3) . . . . ?
C15 C16 C19 C21 -104.2(3) . . . . ?
C17 C16 C19 C21 71.9(3) . . . . ?
C31 N2 C23 C24 -2.2(3) . . . . ?
C31 N2 C23 C10 174.0(2) . . . . ?
C11 C10 C23 N2 29.7(3) . . . . ?
C9 C10 C23 N2 -94.7(3) . . . . ?
C11 C10 C23 C24 -154.0(2) . . . . ?
C9 C10 C23 C24 81.6(3) . . . . ?
N2 C23 C24 C25 2.3(3) . . . . ?
C10 C23 C24 C25 -173.9(2) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C23 C24 C25 Cl1 178.52(17) . . . . ?
C24 C25 C26 C27 176.7(2) . . . . ?
Cl1 C25 C26 C27 -2.2(3) . . . . ?
C24 C25 C26 C31 -1.3(3) . . . . ?
Cl1 C25 C26 C31 179.75(17) . . . . ?
C25 C26 C27 C28 -178.5(2) . . . . ?
C31 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C28 C29 C30 C31 3.2(4) . . . . ?
C23 N2 C31 C30 -178.7(2) . . . . ?
C23 N2 C31 C26 0.2(3) . . . . ?
C29 C30 C31 N2 175.4(2) . . . . ?
C29 C30 C31 C26 -3.6(4) . . . . ?
C25 C26 C31 N2 1.5(3) . . . . ?
C27 C26 C31 N2 -176.7(2) . . . . ?
C25 C26 C31 C30 -179.7(2) . . . . ?
C27 C26 C31 C30 2.2(3) . . . . ?
 
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 
 _geom_hbond_publ_flag
C24 H24 O2  0.95 2.42 3.368(3) 172.2 2_676 yes
N1 H1 O1  0.894(10) 2.087(12) 2.962(3) 166(2) 2_776 yes
 
_refine_diff_density_max    0.370
_refine_diff_density_min   -0.497
_refine_diff_density_rms    0.093



