# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2173559'
loop_
_audit_author_name
_audit_author_address
'Qing Wang'
;Central South University
China
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 N'
_chemical_formula_sum            'C20 H19 N'
_chemical_formula_weight         273.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.71530(10)
_cell_length_b                   9.2902(2)
_cell_length_c                   9.50980(10)
_cell_angle_alpha                107.989(2)
_cell_angle_beta                 94.9730(10)
_cell_angle_gamma                92.730(2)
_cell_volume                     727.33(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.5540
_cell_measurement_theta_min      4.9250
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6281
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.998
_diffrn_reflns_theta_min         4.918
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  82.00   0.50    0.50    --   42.30 -77.00-150.00   52
  2  ω     85.00 110.00   0.50    0.50    --   42.30  77.00 120.00   50
  3  ω     23.00  57.00   0.50    0.50    --   42.30 -57.00   0.00   68
  4  ω     83.00 126.00   0.50    0.50    --   42.30  77.00 -60.00   86
  5  ω    -24.00  82.00   0.50    0.50    --   42.30 -82.00 150.00  212
  6  ω     42.00  83.00   0.50    0.50    --   42.30 -82.00 -60.00   82
  7  ω    -41.00  37.00   0.50    0.50    --   42.30 -77.00-150.00  156
  8  ω    -31.00  38.00   0.50    0.50    --   42.30 -82.00 -60.00  138
  9  ω     82.00 132.00   0.50    0.50    --   42.30  77.00-150.00  100
 10  ω     60.00 146.00   0.50    0.50    --  102.30 -82.00-120.00  172
 11  ω     19.00  44.00   0.50    0.50    --  102.30 -82.00-120.00   50
 12  ω     50.00  94.00   0.50    0.50    --  102.30 -82.00  30.00   88
 13  ω     76.00 146.00   0.50    0.50    --  102.30 -82.00  60.00  140
 14  ω    110.00 146.00   0.50    0.50    --  102.30  82.00 -60.00   72
 15  ω     13.00  96.00   0.50    0.50    --  102.30 -63.00-150.00  166
 16  ω     16.00  41.00   0.50    0.50    --  102.30 -82.00 -60.00   50
 17  ω     77.00 106.00   0.50    0.50    --  102.30 -82.00 120.00   58
 18  ω     14.00 133.00   0.50    0.50    --  102.30 -63.00  30.00  238
 19  ω     27.00  52.00   0.50    0.50    --  102.30 -82.00 120.00   50
 20  ω     68.00 172.00   0.50    0.50    --  102.30 -12.00 -60.00  208
 21  ω     13.00  63.00   0.50    0.50    --  102.30 -12.00 -60.00  100
 22  ω     86.00 122.00   0.50    0.50    --  102.30 -82.00 -60.00   72
 23  ω     14.00 184.00   0.50    0.50    --  102.30  12.00   0.00  340
 24  ω     99.00 134.00   0.50    0.50    --  102.30 -63.00-150.00   70
 25  ω    165.00 190.00   0.50    0.50    --  102.30  82.00  90.00   50
 26  ω     43.00 103.00   0.50    0.50    --  102.30 -82.00-180.00  120
 27  ω     67.00 141.00   0.50    0.50    --  102.30 -38.00  30.00  148
 28  ω     98.00 124.00   0.50    0.50    --  102.30 -82.00  90.00   52
 29  ω     30.00  55.00   0.50    0.50    --  102.30 -38.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1565372000
_diffrn_orient_matrix_UB_12      0.0009949000
_diffrn_orient_matrix_UB_13      -0.0636651000
_diffrn_orient_matrix_UB_21      0.0711161000
_diffrn_orient_matrix_UB_22      -0.0711680000
_diffrn_orient_matrix_UB_23      0.1144880000
_diffrn_orient_matrix_UB_31      -0.0460053000
_diffrn_orient_matrix_UB_32      -0.1597509000
_diffrn_orient_matrix_UB_33      -0.1103793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2617
_reflns_number_total             2750
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0218(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.2390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.48413(11) 0.71017(11) 0.85515(10) 0.0262(2) Uani 1 1 d . . . . .
C1 C 0.62276(13) 0.63741(13) 0.83792(12) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.65129(14) 0.49989(14) 0.86027(13) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.572046 0.439421 0.878278 0.035 Uiso 1 1 calc R U . . .
C3 C 0.80097(14) 0.45470(14) 0.85510(14) 0.0317(3) Uani 1 1 d . . . . .
H3 H 0.821604 0.362923 0.870104 0.038 Uiso 1 1 calc R U . . .
C4 C 0.91995(14) 0.54328(15) 0.82813(14) 0.0320(3) Uani 1 1 d . . . . .
H4 H 1.019438 0.511225 0.825653 0.038 Uiso 1 1 calc R U . . .
C5 C 0.89042(13) 0.68054(14) 0.80468(13) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.970154 0.740717 0.787001 0.034 Uiso 1 1 calc R U . . .
C6 C 0.74177(13) 0.72703(13) 0.80780(12) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.67967(13) 0.86805(13) 0.78293(12) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.61507(13) 0.83875(12) 0.61928(12) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.46830(13) 0.81123(13) 0.64408(13) 0.0266(3) Uani 1 1 d . . . . .
C10 C 0.50594(13) 0.84585(13) 0.80843(12) 0.0259(3) Uani 1 1 d . . . . .
H10 H 0.462791 0.936773 0.869956 0.031 Uiso 1 1 calc R U . . .
C11 C 0.33513(13) 0.62343(15) 0.78929(14) 0.0311(3) Uani 1 1 d . . . . .
H11A H 0.252481 0.681531 0.834252 0.037 Uiso 1 1 calc R U . . .
H11B H 0.331363 0.529514 0.813804 0.037 Uiso 1 1 calc R U . . .
C12 C 0.30561(14) 0.58519(15) 0.61981(14) 0.0349(3) Uani 1 1 d . . . . .
H12A H 0.202631 0.535228 0.586804 0.042 Uiso 1 1 calc R U . . .
H12B H 0.378748 0.514441 0.573704 0.042 Uiso 1 1 calc R U . . .
C13 C 0.32021(14) 0.72579(16) 0.56688(14) 0.0342(3) Uani 1 1 d . . . . .
H13A H 0.321987 0.695506 0.459890 0.041 Uiso 1 1 calc R U . . .
H13B H 0.234105 0.787667 0.593146 0.041 Uiso 1 1 calc R U . . .
C14 C 0.69202(13) 0.83088(12) 0.48653(12) 0.0255(3) Uani 1 1 d . . . . .
C15 C 0.60510(14) 0.82526(13) 0.35391(13) 0.0295(3) Uani 1 1 d . . . . .
H15 H 0.498656 0.830458 0.351683 0.035 Uiso 1 1 calc R U . . .
C16 C 0.67547(15) 0.81205(14) 0.22599(14) 0.0329(3) Uani 1 1 d . . . . .
H16 H 0.615933 0.806849 0.138280 0.040 Uiso 1 1 calc R U . . .
C17 C 0.83398(16) 0.80655(14) 0.22800(14) 0.0349(3) Uani 1 1 d . . . . .
H17 H 0.880965 0.796350 0.141649 0.042 Uiso 1 1 calc R U . . .
C18 C 0.92205(15) 0.81629(16) 0.35910(15) 0.0361(3) Uani 1 1 d . . . . .
H18 H 1.028838 0.814654 0.361418 0.043 Uiso 1 1 calc R U . . .
C19 C 0.85176(14) 0.82851(14) 0.48728(13) 0.0312(3) Uani 1 1 d . . . . .
H19 H 0.912157 0.835203 0.574953 0.037 Uiso 1 1 calc R U . . .
C20 C 0.77163(15) 1.01669(14) 0.86805(14) 0.0338(3) Uani 1 1 d . . . . .
H20A H 0.788512 1.024473 0.971326 0.051 Uiso 1 1 calc R U . . .
H20B H 0.715285 1.099728 0.857516 0.051 Uiso 1 1 calc R U . . .
H20C H 0.869340 1.020027 0.829219 0.051 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
N1 C1 1.4097(14) . ?
N1 C10 1.4698(15) . ?
N1 C11 1.4750(15) . ?
C1 C2 1.3886(16) . ?
C1 C6 1.4027(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.3896(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3832(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.3925(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.3848(16) . ?
C6 C7 1.5173(15) . ?
C7 C8 1.5443(15) . ?
C7 C10 1.5680(15) . ?
C7 C20 1.5152(16) . ?
C8 C9 1.3475(16) . ?
C8 C14 1.4640(15) . ?
C9 C10 1.4980(15) . ?
C9 C13 1.4877(17) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5349(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5418(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.3989(16) . ?
C14 C19 1.3928(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.3840(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.3836(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.3819(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.3873(17) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 N1 C10 106.71(9) . . ?
C1 N1 C11 120.06(10) . . ?
C10 N1 C11 111.81(9) . . ?
C2 C1 N1 126.77(10) . . ?
C2 C1 C6 120.68(11) . . ?
C6 C1 N1 112.29(10) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.47(11) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.42(11) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.86(11) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.68(11) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 110.30(10) . . ?
C5 C6 C1 119.86(11) . . ?
C5 C6 C7 129.84(10) . . ?
C6 C7 C8 111.79(9) . . ?
C6 C7 C10 100.86(9) . . ?
C8 C7 C10 84.43(8) . . ?
C20 C7 C6 115.71(10) . . ?
C20 C7 C8 119.72(10) . . ?
C20 C7 C10 119.14(10) . . ?
C9 C8 C7 93.72(9) . . ?
C9 C8 C14 134.44(11) . . ?
C14 C8 C7 131.61(10) . . ?
C8 C9 C10 94.46(9) . . ?
C8 C9 C13 141.17(11) . . ?
C13 C9 C10 120.83(10) . . ?
N1 C10 C7 108.93(9) . . ?
N1 C10 C9 112.05(9) . . ?
N1 C10 H10 115.1 . . ?
C7 C10 H10 115.1 . . ?
C9 C10 C7 87.17(8) . . ?
C9 C10 H10 115.1 . . ?
N1 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
N1 C11 C12 114.33(9) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.25(10) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C9 C13 C12 105.73(10) . . ?
C9 C13 H13A 110.6 . . ?
C9 C13 H13B 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C8 120.15(11) . . ?
C19 C14 C8 121.82(10) . . ?
C19 C14 C15 118.03(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.85(11) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.30(11) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.59(11) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.24(12) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.94(11) . . ?
C18 C19 H19 119.5 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
N1 C1 C2 C3 -172.40(11) . . . . ?
N1 C1 C6 C5 172.57(10) . . . . ?
N1 C1 C6 C7 -7.33(13) . . . . ?
N1 C11 C12 C13 -54.37(14) . . . . ?
C1 N1 C10 C7 -8.70(11) . . . . ?
C1 N1 C10 C9 86.04(11) . . . . ?
C1 N1 C11 C12 -74.26(13) . . . . ?
C1 C2 C3 C4 -0.13(18) . . . . ?
C1 C6 C7 C8 -86.78(11) . . . . ?
C1 C6 C7 C10 1.52(11) . . . . ?
C1 C6 C7 C20 131.51(10) . . . . ?
C2 C1 C6 C5 -1.97(17) . . . . ?
C2 C1 C6 C7 178.13(10) . . . . ?
C2 C3 C4 C5 -0.35(19) . . . . ?
C3 C4 C5 C6 -0.33(18) . . . . ?
C4 C5 C6 C1 1.47(17) . . . . ?
C4 C5 C6 C7 -178.65(11) . . . . ?
C5 C6 C7 C8 93.33(14) . . . . ?
C5 C6 C7 C10 -178.37(11) . . . . ?
C5 C6 C7 C20 -48.38(16) . . . . ?
C6 C1 C2 C3 1.29(17) . . . . ?
C6 C7 C8 C9 95.94(10) . . . . ?
C6 C7 C8 C14 -79.11(14) . . . . ?
C6 C7 C10 N1 4.39(11) . . . . ?
C6 C7 C10 C9 -107.97(9) . . . . ?
C7 C8 C9 C10 3.71(9) . . . . ?
C7 C8 C9 C13 -152.74(16) . . . . ?
C7 C8 C14 C15 -170.31(11) . . . . ?
C7 C8 C14 C19 9.80(18) . . . . ?
C8 C7 C10 N1 115.55(9) . . . . ?
C8 C7 C10 C9 3.19(8) . . . . ?
C8 C9 C10 N1 -112.95(10) . . . . ?
C8 C9 C10 C7 -3.65(9) . . . . ?
C8 C9 C13 C12 103.32(17) . . . . ?
C8 C14 C15 C16 -177.55(10) . . . . ?
C8 C14 C19 C18 177.99(11) . . . . ?
C9 C8 C14 C15 16.61(19) . . . . ?
C9 C8 C14 C19 -163.29(13) . . . . ?
C10 N1 C1 C2 -175.85(11) . . . . ?
C10 N1 C1 C6 10.01(12) . . . . ?
C10 N1 C11 C12 51.85(13) . . . . ?
C10 C7 C8 C9 -3.55(9) . . . . ?
C10 C7 C8 C14 -178.61(12) . . . . ?
C10 C9 C13 C12 -49.04(14) . . . . ?
C11 N1 C1 C2 -47.40(16) . . . . ?
C11 N1 C1 C6 138.47(10) . . . . ?
C11 N1 C10 C7 -141.81(9) . . . . ?
C11 N1 C10 C9 -47.07(12) . . . . ?
C11 C12 C13 C9 48.51(13) . . . . ?
C13 C9 C10 N1 50.09(14) . . . . ?
C13 C9 C10 C7 159.39(11) . . . . ?
C14 C8 C9 C10 178.53(12) . . . . ?
C14 C8 C9 C13 22.1(3) . . . . ?
C14 C15 C16 C17 -1.00(18) . . . . ?
C15 C14 C19 C18 -1.91(18) . . . . ?
C15 C16 C17 C18 -0.83(19) . . . . ?
C16 C17 C18 C19 1.3(2) . . . . ?
C17 C18 C19 C14 0.1(2) . . . . ?
C19 C14 C15 C16 2.35(17) . . . . ?
C20 C7 C8 C9 -124.06(11) . . . . ?
C20 C7 C8 C14 60.88(16) . . . . ?
C20 C7 C10 N1 -123.40(11) . . . . ?
C20 C7 C10 C9 124.24(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5k
_database_code_depnum_ccdc_archive 'CCDC 2173560'
loop_
_audit_author_name
_audit_author_address
'Qing Wang'
;Central South University
China
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 N2 O2 S'
_chemical_formula_sum            'C26 H26 N2 O2 S'
_chemical_formula_weight         430.55
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O N S'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.55350(10)
_cell_length_b                   11.41710(10)
_cell_length_c                   18.3424(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7640(10)
_cell_angle_gamma                90
_cell_volume                     2207.51(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8912
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.4490
_cell_measurement_theta_min      3.8830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.576
_diffrn_reflns_theta_min         4.194
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 132.00   0.50    0.50    --   42.30  77.00 -90.00  104
  2  ω    -31.00  22.00   0.50    0.50    --   42.30 -82.00 -30.00  106
  3  ω    -44.00  64.00   0.50    0.50    --   42.30 -38.00-180.00  216
  4  ω     82.00 123.00   0.50    0.50    --   42.30  77.00-120.00   82
  5  ω     61.00  86.00   0.50    0.50    --   42.30 -82.00 -30.00   50
  6  ω    118.00 158.00   0.50    0.50    --  101.60  50.00-150.00   80
  7  ω     80.00 155.00   0.50    0.50    --  101.60  77.00-150.00  150
  8  ω    151.00 191.00   0.50    0.50    --  101.60  82.00-120.00   80
  9  ω    159.00 186.00   0.50    0.50    --  101.60  82.00 -90.00   54
 10  ω    156.00 191.00   0.50    0.50    --  101.60  50.00 -30.00   70
 11  ω     22.00 121.00   0.50    0.50    --  101.60 -77.00-120.00  198
 12  ω     70.00  95.00   0.50    0.50    --  101.60  50.00-150.00   50
 13  ω     87.00 120.00   0.50    0.50    --  101.60  82.00 -90.00   66
 14  ω     13.00 133.00   0.50    0.50    --  101.60 -50.00 -30.00  240
 15  ω    103.00 129.00   0.50    0.50    --  101.60 -63.00-120.00   52
 16  ω     28.00  68.00   0.50    0.50    --  101.60 -63.00-120.00   80
 17  ω     92.00 117.00   0.50    0.50    --  101.60  82.00  30.00   50
 18  ω     91.00 150.00   0.50    0.50    --  101.60  50.00 -30.00  118
 19  ω    110.00 137.00   0.50    0.50    --  101.60  82.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0558089000
_diffrn_orient_matrix_UB_12      -0.0460925000
_diffrn_orient_matrix_UB_13      0.0705883000
_diffrn_orient_matrix_UB_21      -0.0839911000
_diffrn_orient_matrix_UB_22      -0.0864319000
_diffrn_orient_matrix_UB_23      -0.0451074000
_diffrn_orient_matrix_UB_31      0.1056235000
_diffrn_orient_matrix_UB_32      -0.0930122000
_diffrn_orient_matrix_UB_33      0.0069958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4049
_reflns_number_total             4219
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45404(3) 0.69970(3) 0.17153(2) 0.03795(12) Uani 1 1 d . . . . .
O1 O 0.35327(9) 0.63228(11) 0.19968(6) 0.0519(3) Uani 1 1 d . . . . .
O2 O 0.42604(11) 0.80396(9) 0.13026(6) 0.0535(3) Uani 1 1 d . . . . .
N1 N 0.68004(10) 0.52903(10) 0.33058(6) 0.0361(2) Uani 1 1 d . . . . .
H1 H 0.6552(15) 0.4650(16) 0.3492(9) 0.044(4) Uiso 1 1 d . . . . .
N2 N 0.54532(11) 0.73762(10) 0.24183(6) 0.0369(3) Uani 1 1 d . . . . .
H2 H 0.5639(15) 0.6727(15) 0.2659(9) 0.044(4) Uiso 1 1 d . . . . .
C1 C 0.79352(12) 0.57649(11) 0.50705(7) 0.0327(3) Uani 1 1 d . . . . .
C2 C 0.69089(13) 0.50213(12) 0.51807(8) 0.0400(3) Uani 1 1 d . . . . .
H2A H 0.625965 0.496309 0.482131 0.048 Uiso 1 1 calc R U . . .
C3 C 0.68407(15) 0.43704(13) 0.58141(8) 0.0467(3) Uani 1 1 d . . . . .
H3 H 0.614648 0.388642 0.587962 0.056 Uiso 1 1 calc R U . . .
C4 C 0.78042(15) 0.44404(13) 0.63485(8) 0.0476(4) Uani 1 1 d . . . . .
H4 H 0.776936 0.399651 0.677221 0.057 Uiso 1 1 calc R U . . .
C5 C 0.88219(14) 0.51764(13) 0.62483(7) 0.0432(3) Uani 1 1 d . . . . .
H5 H 0.946659 0.522170 0.661117 0.052 Uiso 1 1 calc R U . . .
C6 C 0.89105(12) 0.58515(12) 0.56209(7) 0.0358(3) Uani 1 1 d . . . . .
C7 C 0.79420(11) 0.63995(11) 0.43780(7) 0.0322(3) Uani 1 1 d . . . . .
C8 C 0.86787(12) 0.71576(11) 0.40299(7) 0.0353(3) Uani 1 1 d . . . . .
H8 H 0.941880 0.755152 0.417707 0.042 Uiso 1 1 calc R U . . .
C9 C 0.78908(12) 0.71516(11) 0.33149(7) 0.0325(3) Uani 1 1 d . . . . .
C10 C 0.69603(12) 0.63472(11) 0.37420(7) 0.0319(3) Uani 1 1 d . . . . .
H10 H 0.615756 0.673128 0.384415 0.038 Uiso 1 1 calc R U . . .
C11 C 0.84171(12) 0.62922(11) 0.27777(7) 0.0339(3) Uani 1 1 d . . . . .
C12 C 0.78086(12) 0.52134(11) 0.28400(7) 0.0349(3) Uani 1 1 d . . . . .
C13 C 0.81788(14) 0.42468(13) 0.24452(8) 0.0443(3) Uani 1 1 d . . . . .
H13 H 0.779739 0.352018 0.250161 0.053 Uiso 1 1 calc R U . . .
C14 C 0.91395(15) 0.44015(15) 0.19623(8) 0.0517(4) Uani 1 1 d . . . . .
H14 H 0.939748 0.376721 0.168808 0.062 Uiso 1 1 calc R U . . .
C15 C 0.97219(15) 0.54755(16) 0.18793(8) 0.0518(4) Uani 1 1 d . . . . .
H15 H 1.035334 0.555704 0.154635 0.062 Uiso 1 1 calc R U . . .
C16 C 0.93682(13) 0.64339(14) 0.22909(7) 0.0428(3) Uani 1 1 d . . . . .
H16 H 0.976260 0.715578 0.224023 0.051 Uiso 1 1 calc R U . . .
C17 C 0.73890(13) 0.82989(11) 0.29829(7) 0.0370(3) Uani 1 1 d . . . . .
H17A H 0.690281 0.870288 0.334140 0.044 Uiso 1 1 calc R U . . .
H17B H 0.810383 0.879321 0.287528 0.044 Uiso 1 1 calc R U . . .
C18 C 0.65586(13) 0.81392(11) 0.22892(7) 0.0382(3) Uani 1 1 d . . . . .
H18A H 0.626079 0.889804 0.211572 0.046 Uiso 1 1 calc R U . . .
H18B H 0.705716 0.779351 0.191406 0.046 Uiso 1 1 calc R U . . .
C19 C 0.54371(12) 0.60817(11) 0.11685(7) 0.0338(3) Uani 1 1 d . . . . .
C20 C 0.60654(16) 0.65366(13) 0.05921(8) 0.0486(4) Uani 1 1 d . . . . .
H20 H 0.599063 0.732616 0.047308 0.058 Uiso 1 1 calc R U . . .
C21 C 0.68103(17) 0.58011(16) 0.01920(8) 0.0556(4) Uani 1 1 d . . . . .
H21 H 0.723891 0.610720 -0.019617 0.067 Uiso 1 1 calc R U . . .
C22 C 0.69326(14) 0.46258(14) 0.03549(8) 0.0480(4) Uani 1 1 d . . . . .
C23 C 0.62859(15) 0.41911(13) 0.09332(9) 0.0482(4) Uani 1 1 d . . . . .
H23 H 0.634860 0.339866 0.104663 0.058 Uiso 1 1 calc R U . . .
C24 C 0.55489(13) 0.49062(12) 0.13462(8) 0.0403(3) Uani 1 1 d . . . . .
H24 H 0.513197 0.460250 0.173954 0.048 Uiso 1 1 calc R U . . .
C25 C 0.77775(19) 0.3846(2) -0.00741(11) 0.0761(6) Uani 1 1 d . . . . .
H25A H 0.863548 0.390744 0.012110 0.114 Uiso 1 1 calc R U . . .
H25B H 0.773842 0.408605 -0.057634 0.114 Uiso 1 1 calc R U . . .
H25C H 0.749663 0.304931 -0.004016 0.114 Uiso 1 1 calc R U . . .
C26 C 1.00286(14) 0.66474(14) 0.55445(8) 0.0447(3) Uani 1 1 d . . . . .
H26A H 1.045946 0.644032 0.511374 0.067 Uiso 1 1 calc R U . . .
H26B H 1.059998 0.656707 0.596483 0.067 Uiso 1 1 calc R U . . .
H26C H 0.974132 0.744383 0.550611 0.067 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 O1 1.4294(11) . ?
S1 O2 1.4338(11) . ?
S1 N2 1.6304(11) . ?
S1 C19 1.7564(13) . ?
N1 H1 0.853(18) . ?
N1 C10 1.4531(16) . ?
N1 C12 1.3990(17) . ?
N2 H2 0.880(17) . ?
N2 C18 1.4841(17) . ?
C1 C2 1.3985(18) . ?
C1 C6 1.4100(18) . ?
C1 C7 1.4626(17) . ?
C2 H2A 0.9300 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3921(19) . ?
C6 C26 1.5012(19) . ?
C7 C8 1.3450(18) . ?
C7 C10 1.5236(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.5186(17) . ?
C9 C10 1.5798(16) . ?
C9 C11 1.5150(17) . ?
C9 C17 1.5284(18) . ?
C10 H10 0.9800 . ?
C11 C12 1.3964(18) . ?
C11 C16 1.3846(18) . ?
C12 C13 1.3865(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5209(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.377(2) . ?
C19 C24 1.3847(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(2) . ?
C22 C23 1.381(2) . ?
C22 C25 1.508(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(2) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O1 S1 O2 119.99(7) . . ?
O1 S1 N2 106.19(6) . . ?
O1 S1 C19 108.45(6) . . ?
O2 S1 N2 107.22(6) . . ?
O2 S1 C19 107.19(6) . . ?
N2 S1 C19 107.19(6) . . ?
C10 N1 H1 121.4(11) . . ?
C12 N1 H1 116.6(11) . . ?
C12 N1 C10 108.48(10) . . ?
S1 N2 H2 106.4(11) . . ?
C18 N2 S1 117.94(9) . . ?
C18 N2 H2 114.6(11) . . ?
C2 C1 C6 118.87(12) . . ?
C2 C1 C7 117.55(12) . . ?
C6 C1 C7 123.58(11) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.29(13) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.91(13) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.41(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.00(13) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C26 121.70(12) . . ?
C5 C6 C1 118.51(12) . . ?
C5 C6 C26 119.79(12) . . ?
C1 C7 C10 127.87(11) . . ?
C8 C7 C1 139.30(12) . . ?
C8 C7 C10 92.81(10) . . ?
C7 C8 H8 132.1 . . ?
C7 C8 C9 95.86(10) . . ?
C9 C8 H8 132.1 . . ?
C8 C9 C10 84.37(9) . . ?
C8 C9 C17 120.33(11) . . ?
C11 C9 C8 111.22(10) . . ?
C11 C9 C10 101.67(9) . . ?
C11 C9 C17 115.26(10) . . ?
C17 C9 C10 118.96(10) . . ?
N1 C10 C7 120.72(10) . . ?
N1 C10 C9 105.55(10) . . ?
N1 C10 H10 113.5 . . ?
C7 C10 C9 86.61(9) . . ?
C7 C10 H10 113.5 . . ?
C9 C10 H10 113.5 . . ?
C12 C11 C9 109.48(11) . . ?
C16 C11 C9 130.07(12) . . ?
C16 C11 C12 120.43(12) . . ?
C11 C12 N1 111.16(11) . . ?
C13 C12 N1 127.64(13) . . ?
C13 C12 C11 121.13(13) . . ?
C12 C13 H13 121.2 . . ?
C12 C13 C14 117.67(14) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.65(14) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.35(14) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.69(14) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C9 C17 H17A 108.8 . . ?
C9 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C9 113.90(11) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N2 C18 C17 111.25(11) . . ?
N2 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 S1 120.45(11) . . ?
C20 C19 C24 120.51(13) . . ?
C24 C19 S1 118.97(10) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.02(14) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.66(15) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 118.12(14) . . ?
C21 C22 C25 120.84(17) . . ?
C23 C22 C25 121.02(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.46(14) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.23(13) . . ?
C23 C24 H24 120.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26B 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
S1 N2 C18 C17 -173.69(9) . . . . ?
S1 C19 C20 C21 177.11(12) . . . . ?
S1 C19 C24 C23 -177.89(11) . . . . ?
O1 S1 N2 C18 -177.22(10) . . . . ?
O1 S1 C19 C20 150.90(12) . . . . ?
O1 S1 C19 C24 -31.99(13) . . . . ?
O2 S1 N2 C18 -47.81(11) . . . . ?
O2 S1 C19 C20 20.00(14) . . . . ?
O2 S1 C19 C24 -162.89(11) . . . . ?
N1 C12 C13 C14 174.07(13) . . . . ?
N2 S1 C19 C20 -94.83(13) . . . . ?
N2 S1 C19 C24 82.27(12) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C1 C7 C8 C9 173.85(15) . . . . ?
C1 C7 C10 N1 -68.21(17) . . . . ?
C1 C7 C10 C9 -174.30(12) . . . . ?
C2 C1 C6 C5 1.04(18) . . . . ?
C2 C1 C6 C26 -178.95(12) . . . . ?
C2 C1 C7 C8 -178.85(15) . . . . ?
C2 C1 C7 C10 -0.65(19) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 C26 179.23(13) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
C6 C1 C7 C8 0.2(2) . . . . ?
C6 C1 C7 C10 178.34(12) . . . . ?
C7 C1 C2 C3 178.68(13) . . . . ?
C7 C1 C6 C5 -177.94(12) . . . . ?
C7 C1 C6 C26 2.06(19) . . . . ?
C7 C8 C9 C10 4.57(10) . . . . ?
C7 C8 C9 C11 -95.79(12) . . . . ?
C7 C8 C9 C17 124.96(12) . . . . ?
C8 C7 C10 N1 110.61(12) . . . . ?
C8 C7 C10 C9 4.52(10) . . . . ?
C8 C9 C10 N1 -124.99(10) . . . . ?
C8 C9 C10 C7 -4.02(9) . . . . ?
C8 C9 C11 C12 93.09(12) . . . . ?
C8 C9 C11 C16 -85.14(16) . . . . ?
C8 C9 C17 C18 -176.86(11) . . . . ?
C9 C11 C12 N1 7.45(14) . . . . ?
C9 C11 C12 C13 -175.29(12) . . . . ?
C9 C11 C16 C15 176.65(13) . . . . ?
C9 C17 C18 N2 57.83(15) . . . . ?
C10 N1 C12 C11 -17.54(14) . . . . ?
C10 N1 C12 C13 165.42(13) . . . . ?
C10 C7 C8 C9 -4.72(10) . . . . ?
C10 C9 C11 C12 4.65(13) . . . . ?
C10 C9 C11 C16 -173.58(13) . . . . ?
C10 C9 C17 C18 -75.68(14) . . . . ?
C11 C9 C10 N1 -14.44(12) . . . . ?
C11 C9 C10 C7 106.54(10) . . . . ?
C11 C9 C17 C18 45.43(15) . . . . ?
C11 C12 C13 C14 -2.69(19) . . . . ?
C12 N1 C10 C7 -75.73(14) . . . . ?
C12 N1 C10 C9 19.66(13) . . . . ?
C12 C11 C16 C15 -1.4(2) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C15 C16 C11 -0.6(2) . . . . ?
C16 C11 C12 N1 -174.11(11) . . . . ?
C16 C11 C12 C13 3.14(19) . . . . ?
C17 C9 C10 N1 113.32(12) . . . . ?
C17 C9 C10 C7 -125.71(11) . . . . ?
C17 C9 C11 C12 -125.45(11) . . . . ?
C17 C9 C11 C16 56.32(18) . . . . ?
C19 S1 N2 C18 67.01(11) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 0.1(2) . . . . ?
C20 C21 C22 C25 -178.27(16) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C22 C23 C24 C19 1.2(2) . . . . ?
C24 C19 C20 C21 0.1(2) . . . . ?
C25 C22 C23 C24 177.51(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.629
