 
data_P19056 
  
_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 
 'C25 H29 N S' 
_chemical_formula_weight          375.55 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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                    13.0414(11) 
_cell_length_b                    5.7208(4) 
_cell_length_c                    14.1145(12) 
_cell_angle_alpha                 90 
_cell_angle_beta                  93.997(4) 
_cell_angle_gamma                 90 
_cell_volume                      1050.48(15) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     99(2) 
_cell_measurement_reflns_used     9701 
_cell_measurement_theta_min       2.20 
_cell_measurement_theta_max       30.52 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_density_diffrn     1.187 
_exptl_crystal_F_000              404 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.570 
_exptl_crystal_size_mid           0.165 
_exptl_crystal_size_min           0.160 
_exptl_absorpt_coefficient_mu     0.163 
_shelx_estimated_absorpt_T_min    0.913 
_shelx_estimated_absorpt_T_max    0.974 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6858  
_exptl_absorpt_correction_T_max   0.7363  
_exptl_absorpt_process_details    'SADABS (Herbst-Irmer et al., 2015)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       99(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'I\mS micro-focus sealed tube, multilayer optics' 
_diffrn_measurement_device_type   'Bruker Photon2 CPAD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  7.4 
_diffrn_reflns_number             89778 
_diffrn_reflns_av_unetI/netI      0.0261 
_diffrn_reflns_av_R_equivalents   0.0653 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.446 
_diffrn_reflns_theta_max          30.541 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.999 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.999 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.997 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              6421 
_reflns_number_gt                 6156 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.828 
_reflns_Friedel_fraction_max      0.995 
_reflns_Friedel_fraction_full     1.000 
  
_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        'APEX3 v2017.3.0 (Bruker-AXS, 2017)' 
_computing_cell_refinement        'SAINT 8.38A (Bruker-AXS, 2017)' 
_computing_data_reduction         'SAINT 8.38A (Bruker-AXS, 2017)' 
_computing_structure_solution     'SHELXT-2015 (Sheldrick, 2015)' 
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon2 CPAD. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0714P)²+0.1157P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)' 
_refine_ls_extinction_coef        0.192(12) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2665 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.04(2) 
_chemical_absolute_configuration  ad  
_refine_ls_number_reflns          6421 
_refine_ls_number_parameters      309 
_refine_ls_number_restraints      366 
_refine_ls_R_factor_all           0.0454 
_refine_ls_R_factor_gt            0.0440 
_refine_ls_wR_factor_ref          0.1098 
_refine_ls_wR_factor_gt           0.1092 
_refine_ls_goodness_of_fit_ref    1.125 
_refine_ls_restrained_S_all       1.103 
_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 0.63741(3) 0.55376(10) 0.24246(3) 0.02890(14) Uani 1 1 d . . . . . 
N1 N 0.36740(11) 0.4120(3) 0.23090(10) 0.0173(3) Uani 1 1 d . . . . . 
C1 C 0.40602(13) 0.4122(3) 0.33053(11) 0.0171(3) Uani 1 1 d . . . . . 
H1 H 0.452763 0.548510 0.344156 0.021 Uiso 1 1 calc R U . . . 
C2 C 0.45672(15) 0.1836(3) 0.36943(12) 0.0235(3) Uani 1 1 d . . . . . 
H2A H 0.431791 0.040834 0.335537 0.028 Uiso 1 1 calc R U . . . 
H2B H 0.532761 0.188781 0.375926 0.028 Uiso 1 1 calc R U . . . 
C3 C 0.40513(16) 0.2304(3) 0.46314(12) 0.0235(3) Uani 1 1 d . . . . . 
H3A H 0.449906 0.312885 0.511837 0.028 Uiso 1 1 calc R U . . . 
H3B H 0.373607 0.090089 0.490109 0.028 Uiso 1 1 calc R U . . . 
C4 C 0.32713(14) 0.3921(3) 0.40686(11) 0.0194(3) Uani 1 1 d . . . . . 
H4 H 0.266010 0.299900 0.381720 0.023 Uiso 1 1 calc R U . . . 
C5 C 0.29268(14) 0.6095(3) 0.45801(12) 0.0220(3) Uani 1 1 d . . . . . 
H5A H 0.245661 0.701035 0.414195 0.026 Uiso 1 1 calc R U . . . 
H5B H 0.353463 0.707936 0.475633 0.026 Uiso 1 1 calc R U . . . 
C6 C 0.23787(13) 0.5514(4) 0.54781(11) 0.0233(3) Uani 1 1 d D U . . . 
H6A H 0.217580 0.698807 0.578157 0.028 Uiso 0.832(9) 1 calc R U P A 1 
H6B H 0.286247 0.468248 0.593291 0.028 Uiso 0.832(9) 1 calc R U P A 1 
H6C H 0.272604 0.417796 0.581050 0.028 Uiso 0.168(9) 1 calc R U P A 2 
H6D H 0.241878 0.687433 0.591282 0.028 Uiso 0.168(9) 1 calc R U P A 2 
C7 C 0.1412(3) 0.3983(8) 0.5266(3) 0.0291(7) Uani 0.832(9) 1 d D U P A 1 
H7A H 0.097509 0.470960 0.474501 0.035 Uiso 0.832(9) 1 calc R U P A 1 
H7B H 0.162712 0.242714 0.504547 0.035 Uiso 0.832(9) 1 calc R U P A 1 
C8 C 0.0787(5) 0.3669(10) 0.6110(5) 0.0215(8) Uani 0.832(9) 1 d D U P A 1 
C9 C 0.0110(4) 0.5437(9) 0.6349(3) 0.0292(8) Uani 0.832(9) 1 d D U P A 1 
H9 H 0.005356 0.681600 0.597370 0.035 Uiso 0.832(9) 1 calc R U P A 1 
C10 C -0.0482(2) 0.5205(8) 0.7128(3) 0.0370(8) Uani 0.832(9) 1 d D U P A 1 
H10 H -0.094422 0.641458 0.727512 0.044 Uiso 0.832(9) 1 calc R U P A 1 
C11 C -0.0399(2) 0.3222(9) 0.7689(2) 0.0379(9) Uani 0.832(9) 1 d D U P A 1 
H11 H -0.079848 0.307618 0.822335 0.045 Uiso 0.832(9) 1 calc R U P A 1 
C12 C 0.0262(4) 0.1461(8) 0.7470(3) 0.0403(10) Uani 0.832(9) 1 d D U P A 1 
H12 H 0.032109 0.010112 0.785632 0.048 Uiso 0.832(9) 1 calc R U P A 1 
C13 C 0.0847(3) 0.1667(6) 0.6683(3) 0.0333(8) Uani 0.832(9) 1 d D U P A 1 
H13 H 0.129373 0.042886 0.653358 0.040 Uiso 0.832(9) 1 calc R U P A 1 
C7A C 0.1280(11) 0.492(4) 0.5230(12) 0.032(3) Uani 0.168(9) 1 d D U P A 2 
H7A1 H 0.124474 0.376343 0.470555 0.038 Uiso 0.168(9) 1 calc R U P A 2 
H7A2 H 0.091386 0.634156 0.499651 0.038 Uiso 0.168(9) 1 calc R U P A 2 
C8A C 0.073(3) 0.392(6) 0.605(3) 0.027(4) Uani 0.168(9) 1 d D U P A 2 
C9A C -0.001(2) 0.510(4) 0.6534(18) 0.028(4) Uani 0.168(9) 1 d D U P A 2 
H9A H -0.024456 0.659277 0.631952 0.034 Uiso 0.168(9) 1 calc R U P A 2 
C10A C -0.0419(11) 0.411(4) 0.7321(11) 0.031(3) Uani 0.168(9) 1 d D U P A 2 
H10A H -0.090869 0.494065 0.765790 0.037 Uiso 0.168(9) 1 calc R U P A 2 
C11A C -0.0113(15) 0.197(4) 0.7603(15) 0.038(4) Uani 0.168(9) 1 d D U P A 2 
H11A H -0.044836 0.124527 0.810206 0.046 Uiso 0.168(9) 1 calc R U P A 2 
C12A C 0.0672(13) 0.077(3) 0.7200(12) 0.037(3) Uani 0.168(9) 1 d D U P A 2 
H12A H 0.091561 -0.067972 0.745387 0.044 Uiso 0.168(9) 1 calc R U P A 2 
C13A C 0.1091(12) 0.175(3) 0.6413(13) 0.029(3) Uani 0.168(9) 1 d D U P A 2 
H13A H 0.162315 0.095648 0.611703 0.035 Uiso 0.168(9) 1 calc R U P A 2 
C14 C 0.44875(13) 0.3576(3) 0.16650(11) 0.0185(3) Uani 1 1 d . . . . . 
H14A H 0.415907 0.334065 0.101834 0.022 Uiso 1 1 calc R U . . . 
H14B H 0.481048 0.207578 0.186913 0.022 Uiso 1 1 calc R U . . . 
C15 C 0.53277(11) 0.5382(3) 0.16082(10) 0.0188(3) Uani 1 1 d . . . . . 
C16 C 0.53784(13) 0.7146(3) 0.09564(12) 0.0215(3) Uani 1 1 d . . . . . 
H16 H 0.487495 0.736995 0.044507 0.026 Uiso 1 1 calc R U . . . 
C17 C 0.62551(14) 0.8611(4) 0.11165(13) 0.0239(3) Uani 1 1 d . . . . . 
H17 H 0.639863 0.990327 0.072448 0.029 Uiso 1 1 calc R U . . . 
C18 C 0.68656(14) 0.7957(4) 0.18928(13) 0.0256(4) Uani 1 1 d . . . . . 
H18 H 0.748113 0.873324 0.211164 0.031 Uiso 1 1 calc R U . . . 
C19 C 0.31489(14) 0.6332(3) 0.20701(12) 0.0195(3) Uani 1 1 d . . . . . 
H19A H 0.366656 0.759780 0.207043 0.023 Uiso 1 1 calc R U . . . 
H19B H 0.267522 0.669769 0.256815 0.023 Uiso 1 1 calc R U . . . 
C20 C 0.25445(12) 0.6294(3) 0.11148(11) 0.0175(3) Uani 1 1 d . . . . . 
C21 C 0.18848(13) 0.4413(3) 0.08458(12) 0.0200(3) Uani 1 1 d . . . . . 
H21 H 0.185491 0.309225 0.125082 0.024 Uiso 1 1 calc R U . . . 
C22 C 0.12860(14) 0.4471(4) 0.00057(14) 0.0263(4) Uani 1 1 d . . . . . 
H22 H 0.084795 0.319165 -0.016749 0.032 Uiso 1 1 calc R U . . . 
C23 C 0.13198(15) 0.6389(4) -0.05885(14) 0.0289(4) Uani 1 1 d . . . . . 
H23 H 0.090009 0.642719 -0.116608 0.035 Uiso 1 1 calc R U . . . 
C24 C 0.19640(15) 0.8257(4) -0.03443(14) 0.0268(4) Uani 1 1 d . . . . . 
H24 H 0.198795 0.956601 -0.075618 0.032 Uiso 1 1 calc R U . . . 
C25 C 0.25749(13) 0.8210(3) 0.05039(12) 0.0206(3) Uani 1 1 d . . . . . 
H25 H 0.301563 0.949088 0.066883 0.025 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 C18 1.719(2) . ? 
S1 C15 1.7258(15) . ? 
N1 C1 1.460(2) . ? 
N1 C19 1.467(2) . ? 
N1 C14 1.478(2) . ? 
C1 C4 1.545(2) . ? 
C1 C2 1.549(2) . ? 
C1 H1 1.0000 . ? 
C2 C3 1.548(2) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.552(3) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.521(2) . ? 
C4 H4 1.0000 . ? 
C5 C6 1.534(2) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 C7A 1.491(15) . ? 
C6 C7 1.548(4) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C6 H6C 0.9900 . ? 
C6 H6D 0.9900 . ? 
C7 C8 1.500(4) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 C9 1.399(5) . ? 
C8 C13 1.401(5) . ? 
C9 C10 1.394(4) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.383(5) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.375(6) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.396(5) . ? 
C12 H12 0.9500 . ? 
C13 H13 0.9500 . ? 
C7A C8A 1.518(19) . ? 
C7A H7A1 0.9900 . ? 
C7A H7A2 0.9900 . ? 
C8A C9A 1.396(18) . ? 
C8A C13A 1.409(18) . ? 
C9A C10A 1.383(16) . ? 
C9A H9A 0.9500 . ? 
C10A C11A 1.338(18) . ? 
C10A H10A 0.9500 . ? 
C11A C12A 1.388(17) . ? 
C11A H11A 0.9500 . ? 
C12A C13A 1.389(15) . ? 
C12A H12A 0.9500 . ? 
C13A H13A 0.9500 . ? 
C14 C15 1.512(2) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.370(2) . ? 
C16 C17 1.423(3) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.361(3) . ? 
C17 H17 0.9500 . ? 
C18 H18 0.9500 . ? 
C19 C20 1.514(2) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C25 1.397(2) . ? 
C20 C21 1.413(2) . ? 
C21 C22 1.374(3) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.383(3) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.388(3) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.391(3) . ? 
C24 H24 0.9500 . ? 
C25 H25 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 
C18 S1 C15 92.95(9) . . ? 
C1 N1 C19 110.16(13) . . ? 
C1 N1 C14 112.23(13) . . ? 
C19 N1 C14 112.58(13) . . ? 
N1 C1 C4 118.01(13) . . ? 
N1 C1 C2 116.79(13) . . ? 
C4 C1 C2 88.76(12) . . ? 
N1 C1 H1 110.5 . . ? 
C4 C1 H1 110.5 . . ? 
C2 C1 H1 110.5 . . ? 
C3 C2 C1 87.52(12) . . ? 
C3 C2 H2A 114.1 . . ? 
C1 C2 H2A 114.1 . . ? 
C3 C2 H2B 114.1 . . ? 
C1 C2 H2B 114.1 . . ? 
H2A C2 H2B 111.2 . . ? 
C2 C3 C4 88.51(12) . . ? 
C2 C3 H3A 113.9 . . ? 
C4 C3 H3A 113.9 . . ? 
C2 C3 H3B 113.9 . . ? 
C4 C3 H3B 113.9 . . ? 
H3A C3 H3B 111.1 . . ? 
C5 C4 C1 120.20(14) . . ? 
C5 C4 C3 116.67(14) . . ? 
C1 C4 C3 87.52(13) . . ? 
C5 C4 H4 110.2 . . ? 
C1 C4 H4 110.2 . . ? 
C3 C4 H4 110.2 . . ? 
C4 C5 C6 112.66(15) . . ? 
C4 C5 H5A 109.1 . . ? 
C6 C5 H5A 109.1 . . ? 
C4 C5 H5B 109.1 . . ? 
C6 C5 H5B 109.1 . . ? 
H5A C5 H5B 107.8 . . ? 
C7A C6 C5 110.6(6) . . ? 
C5 C6 C7 112.53(17) . . ? 
C5 C6 H6A 109.1 . . ? 
C7 C6 H6A 109.1 . . ? 
C5 C6 H6B 109.1 . . ? 
C7 C6 H6B 109.1 . . ? 
H6A C6 H6B 107.8 . . ? 
C7A C6 H6C 109.5 . . ? 
C5 C6 H6C 109.5 . . ? 
C7A C6 H6D 109.5 . . ? 
C5 C6 H6D 109.5 . . ? 
H6C C6 H6D 108.1 . . ? 
C8 C7 C6 113.2(4) . . ? 
C8 C7 H7A 108.9 . . ? 
C6 C7 H7A 108.9 . . ? 
C8 C7 H7B 108.9 . . ? 
C6 C7 H7B 108.9 . . ? 
H7A C7 H7B 107.7 . . ? 
C9 C8 C13 117.6(4) . . ? 
C9 C8 C7 119.4(4) . . ? 
C13 C8 C7 123.0(3) . . ? 
C10 C9 C8 121.0(4) . . ? 
C10 C9 H9 119.5 . . ? 
C8 C9 H9 119.5 . . ? 
C11 C10 C9 120.3(3) . . ? 
C11 C10 H10 119.9 . . ? 
C9 C10 H10 119.9 . . ? 
C12 C11 C10 119.9(3) . . ? 
C12 C11 H11 120.1 . . ? 
C10 C11 H11 120.1 . . ? 
C11 C12 C13 120.2(3) . . ? 
C11 C12 H12 119.9 . . ? 
C13 C12 H12 119.9 . . ? 
C12 C13 C8 121.1(3) . . ? 
C12 C13 H13 119.5 . . ? 
C8 C13 H13 119.5 . . ? 
C6 C7A C8A 114(2) . . ? 
C6 C7A H7A1 108.8 . . ? 
C8A C7A H7A1 108.8 . . ? 
C6 C7A H7A2 108.8 . . ? 
C8A C7A H7A2 108.8 . . ? 
H7A1 C7A H7A2 107.7 . . ? 
C9A C8A C13A 118.4(18) . . ? 
C9A C8A C7A 124.9(17) . . ? 
C13A C8A C7A 116.3(16) . . ? 
C10A C9A C8A 120.7(17) . . ? 
C10A C9A H9A 119.6 . . ? 
C8A C9A H9A 119.6 . . ? 
C11A C10A C9A 119.3(15) . . ? 
C11A C10A H10A 120.3 . . ? 
C9A C10A H10A 120.3 . . ? 
C10A C11A C12A 122.9(16) . . ? 
C10A C11A H11A 118.5 . . ? 
C12A C11A H11A 118.5 . . ? 
C11A C12A C13A 118.1(15) . . ? 
C11A C12A H12A 121.0 . . ? 
C13A C12A H12A 121.0 . . ? 
C12A C13A C8A 120.2(15) . . ? 
C12A C13A H13A 119.9 . . ? 
C8A C13A H13A 119.9 . . ? 
N1 C14 C15 116.27(14) . . ? 
N1 C14 H14A 108.2 . . ? 
C15 C14 H14A 108.2 . . ? 
N1 C14 H14B 108.2 . . ? 
C15 C14 H14B 108.2 . . ? 
H14A C14 H14B 107.4 . . ? 
C16 C15 C14 127.43(14) . . ? 
C16 C15 S1 109.72(13) . . ? 
C14 C15 S1 122.81(12) . . ? 
C15 C16 C17 113.76(15) . . ? 
C15 C16 H16 123.1 . . ? 
C17 C16 H16 123.1 . . ? 
C18 C17 C16 112.61(17) . . ? 
C18 C17 H17 123.7 . . ? 
C16 C17 H17 123.7 . . ? 
C17 C18 S1 110.95(14) . . ? 
C17 C18 H18 124.5 . . ? 
S1 C18 H18 124.5 . . ? 
N1 C19 C20 113.46(14) . . ? 
N1 C19 H19A 108.9 . . ? 
C20 C19 H19A 108.9 . . ? 
N1 C19 H19B 108.9 . . ? 
C20 C19 H19B 108.9 . . ? 
H19A C19 H19B 107.7 . . ? 
C25 C20 C21 118.34(15) . . ? 
C25 C20 C19 120.21(15) . . ? 
C21 C20 C19 121.31(15) . . ? 
C22 C21 C20 120.82(16) . . ? 
C22 C21 H21 119.6 . . ? 
C20 C21 H21 119.6 . . ? 
C21 C22 C23 120.14(18) . . ? 
C21 C22 H22 119.9 . . ? 
C23 C22 H22 119.9 . . ? 
C22 C23 C24 120.28(17) . . ? 
C22 C23 H23 119.9 . . ? 
C24 C23 H23 119.9 . . ? 
C23 C24 C25 119.96(18) . . ? 
C23 C24 H24 120.0 . . ? 
C25 C24 H24 120.0 . . ? 
C24 C25 C20 120.45(16) . . ? 
C24 C25 H25 119.8 . . ? 
C20 C25 H25 119.8 . . ? 
  
_refine_diff_density_max    0.365 
_refine_diff_density_min   -0.438 
_refine_diff_density_rms    0.094 
  
  
  
