# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cb590-2
_database_code_depnum_ccdc_archive 'CCDC 2101091'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H27 N3 O'
_chemical_formula_sum            'C20 H27 N3 O'
_chemical_formula_weight         325.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H27 N3 O1'
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'

_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                   10.9301(7)
_cell_length_b                   12.0124(11)
_cell_length_c                   16.8138(12)
_cell_angle_alpha                69.946(8)
_cell_angle_beta                 72.758(6)
_cell_angle_gamma                64.698(8)
_cell_volume                     1845.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    140.15
_cell_measurement_theta_max      72.6870
_cell_measurement_theta_min      4.9260
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -1 0.2671
0 1 -1 0.0619
-2 -1 -2 0.2646
-2 -2 -1 0.2536
2 2 1 0.1538
0 2 -1 0.0632
-1 -1 -1 0.2630
3 5 5 0.1167
0 -1 -1 0.0978
0 1 1 0.0653
1 3 5 0.0861
0 3 5 0.0581
-2 5 5 0.1112
1 2 5 0.0970
0 0 1 0.0727
-5 1 -3 0.2057
-5 2 5 0.1700
-5 -3 5 0.1787
5 3 -5 0.1445
0 -5 1 0.0513
3 -2 -5 0.1282
5 -2 2 0.1692
0 -1 -5 0.0943

_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0010 -0.9970 -0.9998 0.1034 -0.1899 -0.1813
0.0019 0.9995 -1.0009 -0.0895 0.0938 -0.1474
-2.0007 -0.9979 -2.0008 0.1313 -0.1183 -0.2440
-2.0026 -1.9974 -0.9999 0.2208 -0.2121 -0.0966
2.0026 1.9974 0.9999 -0.2208 0.2121 0.0966
0.0036 1.9998 -1.0008 -0.2069 0.1159 -0.2322
-1.0012 -0.9991 -1.0004 0.1244 -0.0702 -0.0796
3.0062 4.9998 5.0035 -0.6636 0.1117 0.1945
-0.0013 -1.0012 -1.0011 0.1453 0.0495 0.0221
0.0013 1.0012 1.0011 -0.1453 -0.0495 -0.0221
1.0032 3.0033 5.0045 -0.4707 -0.1720 0.1606
0.0034 3.0054 5.0052 -0.4916 -0.2917 0.0589
-1.9929 5.0104 5.0066 -0.7682 -0.4869 -0.3141
1.0016 2.0029 5.0044 -0.3533 -0.1942 0.2454
-0.0003 0.0009 1.0010 -0.0279 -0.0716 0.0626
-4.9966 1.0083 -2.9997 -0.1383 -0.3615 -0.7814
-4.9973 2.0156 5.0082 -0.4788 -0.9124 -0.3650
-5.0055 -2.9861 5.0077 0.1081 -1.0231 0.0589
5.0055 2.9861 -5.0077 -0.1081 1.0231 -0.0589
-0.0085 -5.0009 1.0005 0.5590 -0.1823 0.4865
2.9977 -2.0114 -5.0070 0.4370 0.6730 0.1615
4.9952 -2.0095 1.9986 0.2836 0.4110 0.8035
-0.0001 -1.0047 -5.0050 0.2568 0.3360 -0.2285

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.866
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      140.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -4.00   1.00    3.00    --  -40.91  70.00 133.00   27
  2  ω   -114.00 -10.00   1.00    3.00    --  -40.91 -70.00   1.00  104
  3  ω     36.00 100.00   1.00    3.00    --   40.91  70.00 133.00   64
  4  ω     -5.00  20.00   1.00    3.00    --   40.91 -70.00   1.00   25
  5  ω     91.00 124.00   1.00   12.00    --  105.15 -70.00   1.00   33
  6  ω     74.00 173.00   1.00   12.00    --  105.15  70.00 133.00   99
  7  ω    -20.00  71.00   1.00    3.00    --   40.91 -77.00-120.00   91
  8  ω     26.00 111.00   1.00    3.00    --   40.91  57.00  60.00   85
  9  ω     17.00  51.00   1.00    3.00    --   40.91  38.00 -90.00   34
 10  ω     36.00  80.00   1.00    3.00    --   40.91-125.00-180.00   44
 11  ω     69.00 113.00   1.00    3.00    --   40.91  38.00 -90.00   44
 12  ω     30.00 107.00   1.00   12.00    --  105.15-111.00 -90.00   77
 13  ω     29.00 109.00   1.00   12.00    --  105.15-111.00   0.00   80
 14  ω     48.00 107.00   1.00   12.00    --  105.15-111.00-180.00   59
 15  ω     81.00 106.00   1.00   12.00    --  105.15 -94.00  60.00   25
 16  ω     25.00  63.00   1.00   12.00    --  105.15 -94.00  60.00   38
 17  ω     72.00 130.00   1.00   12.00    --  105.15 178.00 -60.00   58
 18  ω    153.00 178.00   1.00   12.00    --  105.15  77.00-120.00   25
 19  ω    105.00 165.00   1.00   12.00    --  105.15 111.00  30.00   60
 20  ω     30.00 101.00   1.00   12.00    --  105.15 -94.00  30.00   71
 21  ω     80.00 178.00   1.00   12.00    --  105.15  45.00  90.00   98
 22  ω     79.00 163.00   1.00   12.00    --  105.15  30.00-150.00   84
 23  ω     39.00  81.00   1.00   12.00    --  105.15-111.00 -30.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206574000
_diffrn_orient_matrix_UB_12      -0.1173709000
_diffrn_orient_matrix_UB_13      -0.0277573000
_diffrn_orient_matrix_UB_21      0.1197281000
_diffrn_orient_matrix_UB_22      0.0219442000
_diffrn_orient_matrix_UB_23      -0.0715465000
_diffrn_orient_matrix_UB_31      0.1016129000
_diffrn_orient_matrix_UB_32      -0.0849228000
_diffrn_orient_matrix_UB_33      0.0626901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6257
_reflns_number_total             7640
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.048
_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)+(0.1697P)²+0.9442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2503
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.628(3)
 0.372(3)
2. 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
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C12(H12), C21(H21), C24(H24), C28(H28), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.5432(2) 0.0430(2) 0.71972(15) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.0722(2) 0.2720(3) 0.50148(17) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.1737(2) 0.2433(2) 0.54202(16) 0.0301(5) Uani 1 1 d . . . . .
N3 N 0.2938(2) 0.2181(2) 0.49539(17) 0.0305(5) Uani 1 1 d . . . . .
C1 C -0.0601(3) 0.2796(3) 0.5589(2) 0.0368(7) Uani 1 1 d . . . . .
H1 H -0.127217 0.296991 0.522691 0.044 Uiso 1 1 calc R U . . .
C2 C -0.1136(4) 0.3903(4) 0.5995(3) 0.0554(10) Uani 1 1 d . . . . .
H2A H -0.049405 0.376856 0.635001 0.083 Uiso 1 1 calc R U . . .
H2B H -0.203838 0.396229 0.635468 0.083 Uiso 1 1 calc R U . . .
H2C H -0.122045 0.469283 0.554181 0.083 Uiso 1 1 calc R U . . .
C3 C -0.0527(4) 0.1548(4) 0.6265(3) 0.0493(9) Uani 1 1 d . . . . .
H3A H -0.018400 0.085744 0.597899 0.074 Uiso 1 1 calc R U . . .
H3B H -0.144683 0.161990 0.660183 0.074 Uiso 1 1 calc R U . . .
H3C H 0.009554 0.136565 0.664707 0.074 Uiso 1 1 calc R U . . .
C4 C 0.0991(3) 0.2608(3) 0.4125(2) 0.0351(7) Uani 1 1 d . . . . .
H4 H 0.189781 0.269736 0.383655 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1114(5) 0.1303(4) 0.4131(3) 0.0634(12) Uani 1 1 d . . . . .
H5A H 0.177259 0.065238 0.449745 0.095 Uiso 1 1 calc R U . . .
H5B H 0.143564 0.119278 0.354358 0.095 Uiso 1 1 calc R U . . .
H5C H 0.021400 0.121763 0.435561 0.095 Uiso 1 1 calc R U . . .
C6 C -0.0089(3) 0.3671(3) 0.3617(2) 0.0379(7) Uani 1 1 d . . . . .
H6A H -0.097459 0.355759 0.384685 0.057 Uiso 1 1 calc R U . . .
H6B H 0.018987 0.364818 0.301069 0.057 Uiso 1 1 calc R U . . .
H6C H -0.017718 0.449332 0.366566 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3916(3) 0.1972(3) 0.54181(19) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.3612(3) 0.1936(3) 0.63673(19) 0.0289(6) Uani 1 1 d . . . . .
H8 H 0.296574 0.148723 0.672109 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3177(3) 0.3270(3) 0.6508(2) 0.0345(7) Uani 1 1 d . . . . .
H9A H 0.221485 0.377553 0.642098 0.041 Uiso 1 1 calc R U . . .
H9B H 0.322169 0.318414 0.710699 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4119(3) 0.3962(3) 0.5882(2) 0.0360(7) Uani 1 1 d . . . . .
H10A H 0.394350 0.473019 0.605841 0.043 Uiso 1 1 calc R U . . .
H10B H 0.389476 0.424128 0.529873 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5647(3) 0.3122(3) 0.5849(2) 0.0338(6) Uani 1 1 d . . . . .
H11A H 0.593592 0.303552 0.637864 0.041 Uiso 1 1 calc R U . . .
H11B H 0.619797 0.353531 0.535209 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5932(3) 0.1780(3) 0.5765(2) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.692998 0.123247 0.570731 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5252(3) 0.1838(3) 0.50706(19) 0.0285(6) Uani 1 1 d . . . . .
C14 C 0.5063(3) 0.1226(3) 0.6557(2) 0.0290(6) Uani 1 1 d . . . . .
C15 C 0.5995(3) 0.1768(3) 0.4198(2) 0.0303(6) Uani 1 1 d . . . . .
C16 C 0.7211(3) 0.2045(3) 0.3890(2) 0.0390(7) Uani 1 1 d . . . . .
H16 H 0.751444 0.230690 0.424560 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7970(4) 0.1943(4) 0.3078(2) 0.0450(8) Uani 1 1 d . . . . .
H17 H 0.877822 0.214395 0.288294 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7560(3) 0.1551(3) 0.2551(2) 0.0397(7) Uani 1 1 d . . . . .
H18 H 0.808839 0.146971 0.199844 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6361(3) 0.1278(3) 0.2840(2) 0.0352(6) Uani 1 1 d . . . . .
H19 H 0.606806 0.101404 0.247970 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5589(3) 0.1388(3) 0.3652(2) 0.0316(6) Uani 1 1 d . . . . .
H20 H 0.477191 0.120222 0.383788 0.038 Uiso 1 1 calc R U . . .
O2 O -0.0163(2) 0.1036(2) 1.06717(15) 0.0400(5) Uani 1 1 d . . . . .
N4 N 0.4382(2) 0.3370(2) 0.86932(18) 0.0330(6) Uani 1 1 d . . . . .
N5 N 0.3398(2) 0.2893(2) 0.89825(16) 0.0289(5) Uani 1 1 d . . . . .
N6 N 0.2177(2) 0.3712(2) 0.88866(16) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.5706(3) 0.2462(3) 0.8957(2) 0.0349(7) Uani 1 1 d . . . . .
H21 H 0.636535 0.291995 0.873740 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5579(4) 0.2017(4) 0.9930(3) 0.0536(10) Uani 1 1 d . . . . .
H22A H 0.517175 0.275686 1.017341 0.080 Uiso 1 1 calc R U . . .
H22B H 0.649235 0.149625 1.008065 0.080 Uiso 1 1 calc R U . . .
H22C H 0.499010 0.150960 1.016187 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6295(4) 0.1352(3) 0.8550(3) 0.0471(9) Uani 1 1 d . . . . .
H23A H 0.568674 0.086459 0.876814 0.071 Uiso 1 1 calc R U . . .
H23B H 0.720716 0.080171 0.869552 0.071 Uiso 1 1 calc R U . . .
H23C H 0.637325 0.167040 0.792425 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4107(3) 0.4740(3) 0.8347(2) 0.0336(6) Uani 1 1 d . . . . .
H24 H 0.321026 0.513451 0.813910 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3940(5) 0.5346(4) 0.9051(3) 0.0552(10) Uani 1 1 d . . . . .
H25A H 0.320544 0.518155 0.952140 0.083 Uiso 1 1 calc R U . . .
H25B H 0.370184 0.626586 0.881585 0.083 Uiso 1 1 calc R U . . .
H25C H 0.480358 0.498182 0.926953 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5194(3) 0.5006(3) 0.7581(2) 0.0368(7) Uani 1 1 d . . . . .
H26A H 0.606625 0.471895 0.777524 0.055 Uiso 1 1 calc R U . . .
H26B H 0.490053 0.592165 0.731174 0.055 Uiso 1 1 calc R U . . .
H26C H 0.531650 0.454980 0.716241 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1213(3) 0.3126(3) 0.91674(18) 0.0268(6) Uani 1 1 d . . . . .
C28 C 0.1557(3) 0.1698(3) 0.95106(19) 0.0291(6) Uani 1 1 d . . . . .
H28 H 0.226404 0.127742 0.989113 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1899(3) 0.1053(3) 0.8775(2) 0.0321(6) Uani 1 1 d . . . . .
H29A H 0.282614 0.100648 0.844175 0.039 Uiso 1 1 calc R U . . .
H29B H 0.190799 0.017474 0.902371 0.039 Uiso 1 1 calc R U . . .
C30 C 0.0834(3) 0.1803(3) 0.8171(2) 0.0341(6) Uani 1 1 d . . . . .
H30A H 0.101132 0.258011 0.780142 0.041 Uiso 1 1 calc R U . . .
H30B H 0.095256 0.127696 0.779204 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0648(3) 0.2185(3) 0.8653(2) 0.0336(6) Uani 1 1 d . . . . .
H31A H -0.091537 0.142782 0.889375 0.040 Uiso 1 1 calc R U . . .
H31B H -0.126839 0.281590 0.824711 0.040 Uiso 1 1 calc R U . . .
C32 C -0.0816(3) 0.2763(3) 0.9393(2) 0.0307(6) Uani 1 1 d . . . . .
H32 H -0.178945 0.307511 0.969483 0.037 Uiso 1 1 calc R U . . .
C33 C -0.0143(3) 0.3754(3) 0.91112(18) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.0142(3) 0.1713(3) 0.9984(2) 0.0312(6) Uani 1 1 d . . . . .
C35 C -0.0897(3) 0.5117(3) 0.88173(19) 0.0296(6) Uani 1 1 d . . . . .
C36 C -0.2131(3) 0.5534(3) 0.8523(2) 0.0362(7) Uani 1 1 d . . . . .
H36 H -0.246245 0.492592 0.851281 0.043 Uiso 1 1 calc R U . . .
C37 C -0.2879(3) 0.6823(3) 0.8244(2) 0.0428(8) Uani 1 1 d . . . . .
H37 H -0.370530 0.708552 0.803864 0.051 Uiso 1 1 calc R U . . .
C38 C -0.2429(3) 0.7727(3) 0.8265(2) 0.0417(7) Uani 1 1 d . . . . .
H38 H -0.294167 0.860758 0.807489 0.050 Uiso 1 1 calc R U . . .
C39 C -0.1214(3) 0.7329(3) 0.8567(2) 0.0378(7) Uani 1 1 d . . . . .
H39 H -0.090095 0.794301 0.858778 0.045 Uiso 1 1 calc R U . . .
C40 C -0.0456(3) 0.6041(3) 0.8839(2) 0.0326(6) Uani 1 1 d . . . . .
H40 H 0.037218 0.578458 0.904201 0.039 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
O1 C14 1.208(4) . ?
N1 N2 1.332(3) . ?
N1 C1 1.467(4) . ?
N1 C4 1.479(4) . ?
N2 N3 1.282(3) . ?
N3 C7 1.395(4) . ?
C1 C2 1.515(5) . ?
C1 C3 1.526(5) . ?
C4 C5 1.511(5) . ?
C4 C6 1.522(4) . ?
C7 C8 1.520(4) . ?
C7 C13 1.363(4) . ?
C8 C9 1.546(4) . ?
C8 C14 1.517(3) . ?
C9 C10 1.533(5) . ?
C10 C11 1.534(4) . ?
C11 C12 1.554(4) . ?
C12 C13 1.528(4) . ?
C12 C14 1.516(4) . ?
C13 C15 1.462(4) . ?
C15 C16 1.414(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.393(5) . ?
O2 C34 1.211(4) . ?
N4 N5 1.322(3) . ?
N4 C21 1.476(3) . ?
N4 C24 1.470(4) . ?
N5 N6 1.292(3) . ?
N6 C27 1.394(4) . ?
C21 C22 1.519(5) . ?
C21 C23 1.514(5) . ?
C24 C25 1.521(5) . ?
C24 C26 1.520(5) . ?
C27 C28 1.522(4) . ?
C27 C33 1.361(4) . ?
C28 C29 1.550(4) . ?
C28 C34 1.510(4) . ?
C29 C30 1.541(4) . ?
C30 C31 1.528(4) . ?
C31 C32 1.553(4) . ?
C32 C33 1.529(4) . ?
C32 C34 1.518(4) . ?
C33 C35 1.462(4) . ?
C35 C36 1.401(4) . ?
C35 C40 1.401(4) . ?
C36 C37 1.390(5) . ?
C37 C38 1.383(5) . ?
C38 C39 1.394(5) . ?
C39 C40 1.390(4) . ?

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
N2 N1 C1 113.8(2) . . ?
N2 N1 C4 121.9(2) . . ?
C1 N1 C4 122.1(2) . . ?
N3 N2 N1 114.9(2) . . ?
N2 N3 C7 110.6(2) . . ?
N1 C1 C2 110.6(3) . . ?
N1 C1 C3 112.3(3) . . ?
C2 C1 C3 111.8(3) . . ?
N1 C4 C5 110.3(3) . . ?
N1 C4 C6 111.4(2) . . ?
C5 C4 C6 112.5(3) . . ?
N3 C7 C8 124.4(2) . . ?
C13 C7 N3 124.4(3) . . ?
C13 C7 C8 111.1(2) . . ?
C7 C8 C9 111.8(2) . . ?
C14 C8 C7 98.9(2) . . ?
C14 C8 C9 105.2(2) . . ?
C10 C9 C8 110.7(2) . . ?
C9 C10 C11 112.5(2) . . ?
C10 C11 C12 111.5(2) . . ?
C13 C12 C11 112.4(2) . . ?
C14 C12 C11 105.1(2) . . ?
C14 C12 C13 99.4(2) . . ?
C7 C13 C12 108.0(3) . . ?
C7 C13 C15 129.6(3) . . ?
C15 C13 C12 122.3(2) . . ?
O1 C14 C8 128.0(3) . . ?
O1 C14 C12 128.2(3) . . ?
C12 C14 C8 103.7(2) . . ?
C16 C15 C13 119.7(3) . . ?
C20 C15 C13 122.9(3) . . ?
C20 C15 C16 117.3(3) . . ?
C17 C16 C15 121.3(3) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 119.2(3) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C20 C15 121.2(3) . . ?
N5 N4 C21 113.3(2) . . ?
N5 N4 C24 122.8(2) . . ?
C24 N4 C21 122.0(2) . . ?
N6 N5 N4 115.0(2) . . ?
N5 N6 C27 111.4(2) . . ?
N4 C21 C22 111.8(3) . . ?
N4 C21 C23 111.0(3) . . ?
C23 C21 C22 111.5(3) . . ?
N4 C24 C25 110.7(3) . . ?
N4 C24 C26 111.9(3) . . ?
C26 C24 C25 112.1(3) . . ?
N6 C27 C28 124.5(2) . . ?
C33 C27 N6 123.9(3) . . ?
C33 C27 C28 111.4(2) . . ?
C27 C28 C29 111.3(2) . . ?
C34 C28 C27 98.6(2) . . ?
C34 C28 C29 105.5(2) . . ?
C30 C29 C28 110.9(2) . . ?
C31 C30 C29 113.1(3) . . ?
C30 C31 C32 111.1(2) . . ?
C33 C32 C31 112.8(2) . . ?
C34 C32 C31 105.0(2) . . ?
C34 C32 C33 99.6(2) . . ?
C27 C33 C32 107.8(2) . . ?
C27 C33 C35 129.3(3) . . ?
C35 C33 C32 122.8(2) . . ?
O2 C34 C28 128.2(3) . . ?
O2 C34 C32 127.7(3) . . ?
C28 C34 C32 104.0(2) . . ?
C36 C35 C33 119.6(3) . . ?
C40 C35 C33 122.5(2) . . ?
C40 C35 C36 117.9(3) . . ?
C37 C36 C35 121.1(3) . . ?
C38 C37 C36 120.6(3) . . ?
C37 C38 C39 119.1(3) . . ?
C40 C39 C38 120.6(3) . . ?
C39 C40 C35 120.8(3) . . ?

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 N2 N3 C7 176.2(2) . . . . ?
N2 N1 C1 C2 66.2(4) . . . . ?
N2 N1 C1 C3 -59.5(4) . . . . ?
N2 N1 C4 C5 91.1(4) . . . . ?
N2 N1 C4 C6 -143.2(3) . . . . ?
N2 N3 C7 C8 4.9(4) . . . . ?
N2 N3 C7 C13 -171.6(3) . . . . ?
N3 C7 C8 C9 -89.2(3) . . . . ?
N3 C7 C8 C14 160.4(3) . . . . ?
N3 C7 C13 C12 173.6(3) . . . . ?
N3 C7 C13 C15 -5.8(5) . . . . ?
C1 N1 N2 N3 170.4(3) . . . . ?
C1 N1 C4 C5 -71.1(4) . . . . ?
C1 N1 C4 C6 54.6(4) . . . . ?
C4 N1 N2 N3 6.8(4) . . . . ?
C4 N1 C1 C2 -130.2(3) . . . . ?
C4 N1 C1 C3 104.1(3) . . . . ?
C7 C8 C9 C10 -44.6(3) . . . . ?
C7 C8 C14 O1 -142.0(3) . . . . ?
C7 C8 C14 C12 39.8(3) . . . . ?
C7 C13 C15 C16 159.2(3) . . . . ?
C7 C13 C15 C20 -23.2(5) . . . . ?
C8 C7 C13 C12 -3.4(3) . . . . ?
C8 C7 C13 C15 177.3(3) . . . . ?
C8 C9 C10 C11 -47.6(3) . . . . ?
C9 C8 C14 O1 102.4(3) . . . . ?
C9 C8 C14 C12 -75.9(3) . . . . ?
C9 C10 C11 C12 46.8(4) . . . . ?
C10 C11 C12 C13 47.3(4) . . . . ?
C10 C11 C12 C14 -59.8(3) . . . . ?
C11 C12 C13 C7 -82.7(3) . . . . ?
C11 C12 C13 C15 96.7(3) . . . . ?
C11 C12 C14 O1 -103.8(3) . . . . ?
C11 C12 C14 C8 74.4(3) . . . . ?
C12 C13 C15 C16 -20.0(4) . . . . ?
C12 C13 C15 C20 157.5(3) . . . . ?
C13 C7 C8 C9 87.7(3) . . . . ?
C13 C7 C8 C14 -22.7(3) . . . . ?
C13 C12 C14 O1 139.7(3) . . . . ?
C13 C12 C14 C8 -42.0(3) . . . . ?
C13 C15 C16 C17 177.6(3) . . . . ?
C13 C15 C20 C19 -177.0(3) . . . . ?
C14 C8 C9 C10 61.8(3) . . . . ?
C14 C12 C13 C7 28.0(3) . . . . ?
C14 C12 C13 C15 -152.6(3) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C20 C15 C16 C17 -0.1(5) . . . . ?
N4 N5 N6 C27 177.0(2) . . . . ?
N5 N4 C21 C22 -59.3(4) . . . . ?
N5 N4 C21 C23 65.9(4) . . . . ?
N5 N4 C24 C25 92.3(4) . . . . ?
N5 N4 C24 C26 -141.9(3) . . . . ?
N5 N6 C27 C28 -2.3(4) . . . . ?
N5 N6 C27 C33 -177.4(3) . . . . ?
N6 C27 C28 C29 -89.0(3) . . . . ?
N6 C27 C28 C34 160.6(3) . . . . ?
N6 C27 C33 C32 173.8(3) . . . . ?
N6 C27 C33 C35 -4.3(5) . . . . ?
C21 N4 N5 N6 169.2(3) . . . . ?
C21 N4 C24 C25 -71.1(4) . . . . ?
C21 N4 C24 C26 54.7(4) . . . . ?
C24 N4 N5 N6 4.4(4) . . . . ?
C24 N4 C21 C22 105.6(4) . . . . ?
C24 N4 C21 C23 -129.2(3) . . . . ?
C27 C28 C29 C30 -46.2(3) . . . . ?
C27 C28 C34 O2 -140.8(3) . . . . ?
C27 C28 C34 C32 39.9(3) . . . . ?
C27 C33 C35 C36 157.5(3) . . . . ?
C27 C33 C35 C40 -24.4(5) . . . . ?
C28 C27 C33 C32 -1.8(3) . . . . ?
C28 C27 C33 C35 180.0(3) . . . . ?
C28 C29 C30 C31 -46.1(3) . . . . ?
C29 C28 C34 O2 104.1(3) . . . . ?
C29 C28 C34 C32 -75.1(3) . . . . ?
C29 C30 C31 C32 46.7(4) . . . . ?
C30 C31 C32 C33 46.8(3) . . . . ?
C30 C31 C32 C34 -60.6(3) . . . . ?
C31 C32 C33 C27 -84.2(3) . . . . ?
C31 C32 C33 C35 94.1(3) . . . . ?
C31 C32 C34 O2 -103.9(3) . . . . ?
C31 C32 C34 C28 75.3(3) . . . . ?
C32 C33 C35 C36 -20.5(4) . . . . ?
C32 C33 C35 C40 157.7(3) . . . . ?
C33 C27 C28 C29 86.6(3) . . . . ?
C33 C27 C28 C34 -23.8(3) . . . . ?
C33 C32 C34 O2 139.2(3) . . . . ?
C33 C32 C34 C28 -41.5(3) . . . . ?
C33 C35 C36 C37 179.5(3) . . . . ?
C33 C35 C40 C39 -178.9(3) . . . . ?
C34 C28 C29 C30 59.7(3) . . . . ?
C34 C32 C33 C27 26.6(3) . . . . ?
C34 C32 C33 C35 -155.1(3) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C35 C40 C39 -0.7(5) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C35 -0.2(5) . . . . ?
C40 C35 C36 C37 1.3(5) . . . . ?

_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 1.825
_oxdiff_exptl_absorpt_empirical_full_min 0.431
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.628(3) 9972 4910 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.372(3) 0 4910 nmt -0.9943 -0.0040 -0.0107 0.0190 -0.5175 -0.5021 -0.0014
-1.4798 0.5128

_twin_special_details            
;
Component 2 rotated by 179.3084° 
around [-0.01 -0.32 0.95] (reciprocal) or [-0.01 -0.70 0.72] (direct)
;
####################################################################### 
# 
# 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_cb715-1
_database_code_depnum_ccdc_archive 'CCDC 2101092'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 N4 O3 S'
_chemical_formula_sum            'C26 H36 N4 O3 S'
_chemical_formula_weight         484.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H36 N4 O3 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                   7.80574(8)
_cell_length_b                   34.1537(3)
_cell_length_c                   9.62710(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.7493(9)
_cell_angle_gamma                90
_cell_volume                     2553.62(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12502
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5600
_cell_measurement_theta_min      4.7730
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0153
0 -1 0 0.0191
-1 0 0 0.0896
1 0 0 0.0877
0 0 -1 0.1247
0 0 1 0.1150
-2 1 2 0.1224

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 1.0004 -0.0000 0.0007 0.0448 -0.0055
0.0001 -1.0004 0.0000 -0.0007 -0.0448 0.0055
-1.0000 0.0003 -0.0003 0.1974 -0.0006 0.0199
1.0000 -0.0003 0.0003 -0.1974 0.0006 -0.0199
-0.0009 0.0014 -0.9997 0.0003 0.0197 0.1596
0.0009 -0.0014 0.9997 -0.0003 -0.0197 -0.1596
-1.9985 0.9981 1.9988 0.3949 0.0041 -0.2848

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.655
_diffrn_reflns_theta_min         4.795
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -64.00   1.00    2.00    --  -40.91 155.00 -71.00   25
  2  ω   -111.00 -86.00   1.00    2.00    --  -40.91-155.00-110.00   25
  3  ω    -68.00 -43.00   1.00    2.00    --  -40.91 120.00 131.00   25
  4  ω     56.00  81.00   1.00    2.00    --   40.91-120.00  47.00   25
  5  ω     46.00  73.00   1.00    8.00    --  105.15-120.00  47.00   27
  6  ω     93.00 142.00   1.00    8.00    --  105.15 155.00 -71.00   49
  7  ω    120.00 146.00   1.00    8.00    --  105.15 120.00 131.00   26
  8  ω     64.00  89.00   1.00    8.00    --  105.15-155.00-110.00   25
  9  ω   -114.00 -17.00   1.00    2.00    --  -40.91 -38.00 -60.00   97
 10  ω    -86.00 -10.00   1.00    2.00    --  -40.91 125.00-180.00   76
 11  ω   -106.00 -16.00   1.00    2.00    --  -40.91 -38.00  30.00   90
 12  ω     49.00  74.00   1.00    2.00    --   40.91-125.00 -90.00   25
 13  ω    -21.00  50.00   1.00    2.00    --   40.91 -77.00 150.00   71
 14  ω    135.00 161.00   1.00    8.00    --  105.15 111.00-120.00   26
 15  ω     34.00  70.00   1.00    8.00    --  105.15-111.00 -60.00   36
 16  ω     80.00 178.00   1.00    8.00    --  105.15  45.00 120.00   98
 17  ω     29.00 109.00   1.00    8.00    --  105.15-111.00 120.00   80
 18  ω     31.00 130.00   1.00    8.00    --  105.15 -77.00 -60.00   99
 19  ω     23.00  98.00   1.00    8.00    --  105.15 -94.00-120.00   75
 20  ω     84.00 109.00   1.00    8.00    --  105.15-111.00 -60.00   25
 21  ω     57.00 108.00   1.00    8.00    --  105.15-111.00   0.00   51
 22  ω     43.00 109.00   1.00    8.00    --  105.15-111.00-180.00   66
 23  ω     82.00 178.00   1.00    8.00    --  105.15  30.00-180.00   96
 24  ω    104.00 144.00   1.00    8.00    --  105.15 111.00   0.00   40
 25  ω     76.00 176.00   1.00    8.00    --  105.15  61.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1973596000
_diffrn_orient_matrix_UB_12      0.0007047000
_diffrn_orient_matrix_UB_13      -0.0001307000
_diffrn_orient_matrix_UB_21      0.0006201000
_diffrn_orient_matrix_UB_22      0.0447647000
_diffrn_orient_matrix_UB_23      -0.0196589000
_diffrn_orient_matrix_UB_31      -0.0198985000
_diffrn_orient_matrix_UB_32      -0.0055030000
_diffrn_orient_matrix_UB_33      -0.1596238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4698
_reflns_number_total             5004
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.022
_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)+(0.0405P)²+0.9103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0816
_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:
 C2(H2), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C16(H16), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.64292(3) 0.41191(2) 0.56375(3) 0.02248(9) Uani 1 1 d . . . . .
O1 O 0.40189(14) 0.22251(3) 0.33081(10) 0.0369(2) Uani 1 1 d . . . . .
O2 O 0.80310(11) 0.42348(3) 0.51493(10) 0.0311(2) Uani 1 1 d . . . . .
O3 O 0.62115(12) 0.41331(3) 0.70990(9) 0.0298(2) Uani 1 1 d . . . . .
N1 N 0.61209(12) 0.36658(3) 0.51642(10) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.25251(12) 0.36711(3) 0.27102(10) 0.0209(2) Uani 1 1 d . . . . .
N3 N 0.10777(12) 0.37393(3) 0.20096(10) 0.0229(2) Uani 1 1 d . . . . .
N4 N 0.11660(12) 0.39308(3) 0.08175(10) 0.0245(2) Uani 1 1 d . . . . .
C1 C 0.37995(14) 0.32199(3) 0.45403(11) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.32275(15) 0.27868(3) 0.46791(12) 0.0222(2) Uani 1 1 d . . . . .
H2 H 0.366043 0.269120 0.563177 0.027 Uiso 1 1 calc R U . . .
C3 C 0.41999(16) 0.25700(4) 0.36055(12) 0.0249(2) Uani 1 1 d . . . . .
C4 C 0.54437(15) 0.28396(4) 0.30413(12) 0.0234(2) Uani 1 1 d . . . . .
C5 C 0.52047(14) 0.31952(3) 0.35643(11) 0.0200(2) Uani 1 1 d . . . . .
C6 C 0.63016(14) 0.35530(3) 0.36924(12) 0.0223(2) Uani 1 1 d . . . . .
H6A H 0.751255 0.349366 0.354823 0.027 Uiso 1 1 calc R U . . .
H6B H 0.585756 0.375933 0.302909 0.027 Uiso 1 1 calc R U . . .
C7 C 0.48665(14) 0.34103(3) 0.58084(12) 0.0218(2) Uani 1 1 d . . . . .
H7A H 0.412081 0.356668 0.637053 0.026 Uiso 1 1 calc R U . . .
H7B H 0.547004 0.320865 0.641302 0.026 Uiso 1 1 calc R U . . .
C8 C 0.67894(17) 0.27055(4) 0.21485(15) 0.0332(3) Uani 1 1 d . . . . .
H8A H 0.632786 0.271602 0.116429 0.050 Uiso 1 1 calc R U . . .
H8B H 0.712387 0.243589 0.239653 0.050 Uiso 1 1 calc R U . . .
H8C H 0.779896 0.287651 0.229900 0.050 Uiso 1 1 calc R U . . .
C9 C 0.23049(14) 0.34870(3) 0.40032(11) 0.0205(2) Uani 1 1 d . . . . .
C10 C 0.09552(15) 0.35363(4) 0.47353(12) 0.0245(2) Uani 1 1 d . . . . .
H10 H 0.014246 0.373565 0.445965 0.029 Uiso 1 1 calc R U . . .
C11 C 0.06787(16) 0.32871(4) 0.59810(13) 0.0293(3) Uani 1 1 d . . . . .
H11A H -0.026796 0.339950 0.646568 0.035 Uiso 1 1 calc R U . . .
H11B H 0.173621 0.328956 0.664099 0.035 Uiso 1 1 calc R U . . .
C12 C 0.02308(17) 0.28614(4) 0.55584(14) 0.0324(3) Uani 1 1 d . . . . .
H12A H 0.041601 0.269290 0.639666 0.039 Uiso 1 1 calc R U . . .
H12B H -0.100540 0.284729 0.521220 0.039 Uiso 1 1 calc R U . . .
C13 C 0.12930(16) 0.27003(4) 0.44326(13) 0.0285(3) Uani 1 1 d . . . . .
H13A H 0.084261 0.281257 0.352029 0.034 Uiso 1 1 calc R U . . .
H13B H 0.112913 0.241310 0.437537 0.034 Uiso 1 1 calc R U . . .
C14 C 0.48077(15) 0.44065(3) 0.47293(12) 0.0224(2) Uani 1 1 d . . . . .
C15 C 0.51681(16) 0.46199(4) 0.35673(13) 0.0269(3) Uani 1 1 d . . . . .
H15 H 0.629573 0.461939 0.327646 0.032 Uiso 1 1 calc R U . . .
C16 C 0.38633(18) 0.48341(4) 0.28344(14) 0.0311(3) Uani 1 1 d . . . . .
H16 H 0.411284 0.498452 0.204947 0.037 Uiso 1 1 calc R U . . .
C17 C 0.21939(17) 0.48324(4) 0.32292(14) 0.0293(3) Uani 1 1 d . . . . .
C18 C 0.18619(16) 0.46164(4) 0.44005(14) 0.0292(3) Uani 1 1 d . . . . .
H18 H 0.073058 0.461286 0.468361 0.035 Uiso 1 1 calc R U . . .
C19 C 0.31561(16) 0.44068(4) 0.51580(13) 0.0262(3) Uani 1 1 d . . . . .
H19 H 0.291900 0.426421 0.596421 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0783(2) 0.50644(4) 0.24273(16) 0.0397(3) Uani 1 1 d . . . . .
H20A H -0.033843 0.497101 0.266529 0.060 Uiso 1 1 calc R U . . .
H20B H 0.085457 0.503117 0.142373 0.060 Uiso 1 1 calc R U . . .
H20C H 0.091370 0.534216 0.267104 0.060 Uiso 1 1 calc R U . . .
C21 C -0.04768(15) 0.39247(4) -0.00965(12) 0.0271(3) Uani 1 1 d . . . . .
H21 H -0.025478 0.404243 -0.101241 0.033 Uiso 1 1 calc R U . . .
C22 C -0.18094(17) 0.41784(5) 0.05224(15) 0.0360(3) Uani 1 1 d . . . . .
H22A H -0.287453 0.418113 -0.010980 0.054 Uiso 1 1 calc R U . . .
H22B H -0.136755 0.444596 0.064714 0.054 Uiso 1 1 calc R U . . .
H22C H -0.204491 0.407149 0.142867 0.054 Uiso 1 1 calc R U . . .
C23 C -0.11352(19) 0.35100(4) -0.03789(15) 0.0376(3) Uani 1 1 d . . . . .
H23A H -0.021871 0.334990 -0.071325 0.056 Uiso 1 1 calc R U . . .
H23B H -0.212546 0.351618 -0.108986 0.056 Uiso 1 1 calc R U . . .
H23C H -0.148535 0.339683 0.048443 0.056 Uiso 1 1 calc R U . . .
C24 C 0.28382(15) 0.40185(4) 0.02945(12) 0.0249(2) Uani 1 1 d . . . . .
H24 H 0.366572 0.408419 0.112260 0.030 Uiso 1 1 calc R U . . .
C25 C 0.27264(19) 0.43745(5) -0.06616(15) 0.0390(3) Uani 1 1 d . . . . .
H25A H 0.204204 0.430908 -0.154036 0.058 Uiso 1 1 calc R U . . .
H25B H 0.388754 0.445247 -0.085387 0.058 Uiso 1 1 calc R U . . .
H25C H 0.217760 0.459100 -0.020607 0.058 Uiso 1 1 calc R U . . .
C26 C 0.35402(18) 0.36593(5) -0.03948(15) 0.0371(3) Uani 1 1 d . . . . .
H26A H 0.365113 0.344265 0.027556 0.056 Uiso 1 1 calc R U . . .
H26B H 0.467193 0.372018 -0.069780 0.056 Uiso 1 1 calc R U . . .
H26C H 0.274921 0.358395 -0.120576 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4345(9) . ?
S1 O3 1.4349(9) . ?
S1 N1 1.6249(10) . ?
S1 C14 1.7630(12) . ?
O1 C3 1.2170(16) . ?
N1 C6 1.4887(15) . ?
N1 C7 1.4923(15) . ?
N2 N3 1.2778(14) . ?
N2 C9 1.4204(15) . ?
N3 N4 1.3286(14) . ?
N4 C21 1.4808(14) . ?
N4 C24 1.4761(15) . ?
C1 C2 1.5548(15) . ?
C1 C5 1.5164(15) . ?
C1 C7 1.5502(15) . ?
C1 C9 1.5294(15) . ?
C2 H2 1.0000 . ?
C2 C3 1.5329(17) . ?
C2 C13 1.5336(16) . ?
C3 C4 1.4802(17) . ?
C4 C5 1.3349(17) . ?
C4 C8 1.4943(17) . ?
C5 C6 1.4902(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.3356(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.5038(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5405(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5314(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3873(17) . ?
C14 C19 1.3925(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3879(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C17 C18 1.3933(19) . ?
C17 C20 1.5056(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3846(18) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.5205(19) . ?
C21 C23 1.5218(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.5220(18) . ?
C24 C26 1.5226(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 O3 120.32(6) . . ?
O2 S1 N1 106.25(5) . . ?
O2 S1 C14 106.87(6) . . ?
O3 S1 N1 106.14(5) . . ?
O3 S1 C14 108.55(6) . . ?
N1 S1 C14 108.21(5) . . ?
C6 N1 S1 119.21(8) . . ?
C6 N1 C7 111.89(9) . . ?
C7 N1 S1 121.71(8) . . ?
N3 N2 C9 111.42(9) . . ?
N2 N3 N4 115.22(10) . . ?
N3 N4 C21 112.93(9) . . ?
N3 N4 C24 121.24(9) . . ?
C24 N4 C21 122.88(9) . . ?
C5 C1 C2 103.41(9) . . ?
C5 C1 C7 98.42(8) . . ?
C5 C1 C9 113.48(9) . . ?
C7 C1 C2 117.88(9) . . ?
C9 C1 C2 112.37(9) . . ?
C9 C1 C7 110.34(9) . . ?
C1 C2 H2 108.4 . . ?
C3 C2 C1 103.64(9) . . ?
C3 C2 H2 108.4 . . ?
C3 C2 C13 110.42(10) . . ?
C13 C2 C1 117.18(10) . . ?
C13 C2 H2 108.4 . . ?
O1 C3 C2 124.92(11) . . ?
O1 C3 C4 125.50(12) . . ?
C4 C3 C2 109.52(10) . . ?
C3 C4 C8 123.03(11) . . ?
C5 C4 C3 107.81(10) . . ?
C5 C4 C8 128.96(11) . . ?
C4 C5 C1 114.93(10) . . ?
C4 C5 C6 132.56(11) . . ?
C6 C5 C1 110.38(9) . . ?
N1 C6 C5 100.52(9) . . ?
N1 C6 H6A 111.7 . . ?
N1 C6 H6B 111.7 . . ?
C5 C6 H6A 111.7 . . ?
C5 C6 H6B 111.7 . . ?
H6A C6 H6B 109.4 . . ?
N1 C7 C1 103.95(9) . . ?
N1 C7 H7A 111.0 . . ?
N1 C7 H7B 111.0 . . ?
C1 C7 H7A 111.0 . . ?
C1 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C1 113.90(9) . . ?
C10 C9 N2 125.28(11) . . ?
C10 C9 C1 120.81(10) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.22(11) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.75(10) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.67(10) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C2 C13 H13A 108.6 . . ?
C2 C13 H13B 108.6 . . ?
C12 C13 C2 114.57(10) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 S1 119.92(9) . . ?
C15 C14 C19 120.48(11) . . ?
C19 C14 S1 119.56(9) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.28(12) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.19(12) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C20 120.94(13) . . ?
C18 C17 C16 118.54(12) . . ?
C18 C17 C20 120.52(13) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.99(12) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.51(12) . . ?
C18 C19 H19 120.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21 107.6 . . ?
N4 C21 C22 110.17(10) . . ?
N4 C21 C23 112.10(11) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 111.61(11) . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24 107.2 . . ?
N4 C24 C25 111.67(10) . . ?
N4 C24 C26 110.75(11) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C26 112.42(11) . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 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 N1 C6 C5 -155.87(8) . . . . ?
S1 N1 C7 C1 131.44(8) . . . . ?
S1 C14 C15 C16 177.80(9) . . . . ?
S1 C14 C19 C18 -176.65(10) . . . . ?
O1 C3 C4 C5 177.28(12) . . . . ?
O1 C3 C4 C8 -7.47(19) . . . . ?
O2 S1 N1 C6 -49.34(9) . . . . ?
O2 S1 N1 C7 162.71(8) . . . . ?
O2 S1 C14 C15 13.22(11) . . . . ?
O2 S1 C14 C19 -168.95(9) . . . . ?
O3 S1 N1 C6 -178.53(8) . . . . ?
O3 S1 N1 C7 33.52(10) . . . . ?
O3 S1 C14 C15 144.39(10) . . . . ?
O3 S1 C14 C19 -37.78(11) . . . . ?
N1 S1 C14 C15 -100.84(10) . . . . ?
N1 S1 C14 C19 76.99(10) . . . . ?
N2 N3 N4 C21 167.11(10) . . . . ?
N2 N3 N4 C24 6.02(16) . . . . ?
N2 C9 C10 C11 170.56(11) . . . . ?
N3 N2 C9 C1 150.85(10) . . . . ?
N3 N2 C9 C10 -30.05(16) . . . . ?
N3 N4 C21 C22 70.47(14) . . . . ?
N3 N4 C21 C23 -54.46(14) . . . . ?
N3 N4 C24 C25 -154.83(12) . . . . ?
N3 N4 C24 C26 79.05(14) . . . . ?
C1 C2 C3 O1 -174.52(12) . . . . ?
C1 C2 C3 C4 8.14(12) . . . . ?
C1 C2 C13 C12 -68.96(14) . . . . ?
C1 C5 C6 N1 28.34(11) . . . . ?
C1 C9 C10 C11 -10.39(18) . . . . ?
C2 C1 C5 C4 5.00(12) . . . . ?
C2 C1 C5 C6 -160.57(9) . . . . ?
C2 C1 C7 N1 143.04(10) . . . . ?
C2 C1 C9 N2 -118.50(10) . . . . ?
C2 C1 C9 C10 62.35(14) . . . . ?
C2 C3 C4 C5 -5.39(13) . . . . ?
C2 C3 C4 C8 169.86(11) . . . . ?
C3 C2 C13 C12 172.75(10) . . . . ?
C3 C4 C5 C1 0.10(13) . . . . ?
C3 C4 C5 C6 161.61(12) . . . . ?
C4 C5 C6 N1 -133.79(13) . . . . ?
C5 C1 C2 C3 -7.54(11) . . . . ?
C5 C1 C2 C13 -129.42(10) . . . . ?
C5 C1 C7 N1 32.95(10) . . . . ?
C5 C1 C9 N2 -1.62(13) . . . . ?
C5 C1 C9 C10 179.23(11) . . . . ?
C6 N1 C7 C1 -18.62(12) . . . . ?
C7 N1 C6 C5 -4.98(11) . . . . ?
C7 C1 C2 C3 -114.78(10) . . . . ?
C7 C1 C2 C13 123.33(11) . . . . ?
C7 C1 C5 C4 126.41(10) . . . . ?
C7 C1 C5 C6 -39.16(11) . . . . ?
C7 C1 C9 N2 107.73(10) . . . . ?
C7 C1 C9 C10 -71.42(14) . . . . ?
C8 C4 C5 C1 -174.78(12) . . . . ?
C8 C4 C5 C6 -13.3(2) . . . . ?
C9 N2 N3 N4 176.49(10) . . . . ?
C9 C1 C2 C3 115.21(10) . . . . ?
C9 C1 C2 C13 -6.68(14) . . . . ?
C9 C1 C5 C4 -117.01(11) . . . . ?
C9 C1 C5 C6 77.42(11) . . . . ?
C9 C1 C7 N1 -86.03(10) . . . . ?
C9 C10 C11 C12 -68.66(15) . . . . ?
C10 C11 C12 C13 41.11(15) . . . . ?
C11 C12 C13 C2 45.53(15) . . . . ?
C13 C2 C3 O1 -48.22(16) . . . . ?
C13 C2 C3 C4 134.43(10) . . . . ?
C14 S1 N1 C6 65.13(9) . . . . ?
C14 S1 N1 C7 -82.82(9) . . . . ?
C14 C15 C16 C17 -1.24(19) . . . . ?
C15 C14 C19 C18 1.17(18) . . . . ?
C15 C16 C17 C18 1.31(19) . . . . ?
C15 C16 C17 C20 -179.82(12) . . . . ?
C16 C17 C18 C19 -0.13(19) . . . . ?
C17 C18 C19 C14 -1.09(19) . . . . ?
C19 C14 C15 C16 -0.02(18) . . . . ?
C20 C17 C18 C19 -179.00(12) . . . . ?
C21 N4 C24 C25 45.98(16) . . . . ?
C21 N4 C24 C26 -80.13(14) . . . . ?
C24 N4 C21 C22 -128.79(12) . . . . ?
C24 N4 C21 C23 106.28(13) . . . . ?

_olex2_date_sample_data_collection 2021-05-06
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.764
