# 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_kmckd-277_1
_database_code_depnum_ccdc_archive 'CCDC 2131986'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-01-02 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 N O3 S'
_chemical_formula_sum            'C29 H31 N O3 S'
_chemical_formula_weight         473.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S O'
_chemical_oxdiff_usercomment     100K
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      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                   9.0088(2)
_cell_length_b                   11.8283(2)
_cell_length_c                   12.2176(2)
_cell_angle_alpha                109.579(2)
_cell_angle_beta                 91.015(2)
_cell_angle_gamma                93.297(2)
_cell_volume                     1223.64(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11277
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.5320
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20335
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         3.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -30.00  118
  2  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00  30.00  118
  3  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00  90.00  118
  4  ω    -26.00  43.00   0.50    0.20    --   40.33 -38.00   0.00  138
  5  ω     31.00  88.00   0.50    0.20    --   40.33-121.00 -41.00  114
  6  ω     41.00  99.00   0.50    0.20    --   40.33-138.00-120.00  116
  7  ω     44.00 127.00   0.50    0.90    --   96.67-145.00 -90.00  166
  8  ω     44.00 127.00   0.50    0.90    --   96.67-145.00  60.00  166
  9  ω     48.00 109.00   0.50    0.20    --   40.33-153.00 159.00  122
 10  ω     48.00 132.00   0.50    0.90    --   96.67-153.00 159.00  168
 11  ω     31.00 111.00   0.50    0.90    --   96.67-121.00 -41.00  160
 12  ω     44.00 127.00   0.50    0.90    --   96.67-145.00-120.00  166
 13  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00-150.00   78
 14  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00-120.00   54
 15  ω     28.00 105.00   0.50    0.90    --   96.67 -77.00 -60.00  154
 16  ω     30.00 109.00   0.50    0.90    --   96.67-117.00 -60.00  158
 17  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00  90.00   54
 18  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 120.00   78
 19  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 150.00   78
 20  ω     27.00 127.00   0.50    0.90    --   96.67 -87.00 120.00  200
 21  ω     83.00 164.00   0.50    0.90    --   96.67  33.00  60.00  162
 22  ω     97.00 163.00   0.50    0.90    --   96.67 121.00  41.00  132
 23  ω     99.00 164.00   0.50    0.90    --   96.67 117.00 150.00  130
 24  ω     81.00 164.00   0.50    0.90    --   96.67 145.00   0.00  166
 25  ω    105.00 170.00   0.50    0.90    --   96.67  96.00-150.00  130
 26  ω     99.00 164.00   0.50    0.90    --   96.67 117.00-180.00  130
 27  ω     81.00 164.00   0.50    0.90    --   96.67 145.00-120.00  166
 28  ω     75.00 164.00   0.50    0.90    --   96.67  59.00 -30.00  178
 29  ω     78.00 163.00   0.50    0.90    --   96.67  50.00  90.00  170
 30  ω     83.00 164.00   0.50    0.90    --   96.67  33.00 150.00  162
 31  ω     73.00 165.00   0.50    0.90    --   96.67  68.00   0.00  184
 32  ω     75.00 164.00   0.50    0.90    --   96.67  59.00 -60.00  178
 33  ω     75.00 164.00   0.50    0.90    --   96.67 153.00-159.00  178
 34  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00 120.00   54
 35  ω     22.00 106.00   0.50    0.90    --   96.67 -96.00  60.00  168
 36  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 -30.00   78
 37  ω     27.00 127.00   0.50    0.90    --   96.67 -87.00 -60.00  200
 38  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00-180.00   78
 39  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 -60.00   78
 40  ω    -20.00  73.00   0.50    0.20    --   40.33 -92.00-180.00  186
 41  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00-120.00  138
 42  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00-120.00   64
 43  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00  30.00   64
 44  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00  90.00   64
 45  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 150.00   64
 46  ω    -85.00  -9.00   0.50    0.20    --  -40.33 121.00  41.00  152
 47  ω     10.00  43.00   0.50    0.20    --   40.33  87.00 154.83   66
 48  ω     14.00 109.00   0.50    0.20    --   40.33  77.00  90.00  190
 49  ω     17.00 108.00   0.50    0.20    --   40.33  64.00 -90.00  182
 50  ω     14.00 109.00   0.50    0.20    --   40.33  77.00  30.00  190
 51  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 -30.00  190
 52  ω     11.00  43.00   0.50    0.20    --   40.33  85.00 -83.76   64
 53  ω   -106.00 -26.00   0.50    0.20    --  -40.33 153.00-159.00  160
 54  ω   -106.00 -26.00   0.50    0.90    --  -82.50 153.00-159.00  160
 55  ω   -110.00 -26.00   0.50    0.20    --  -40.33 -25.00-150.00  168
 56  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-180.00  192
 57  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00 -60.00  162
 58  ω   -109.00 -12.00   0.50    0.20    --  -40.33 -80.00  41.50  194
 59  ω   -109.00 -53.00   0.50    0.20    --  -40.33-153.00 159.00  112
 60  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 61  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00  60.00  172
 62  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -60.00  192
 63  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-150.00  192
 64  ω   -149.00 -75.00   0.50    0.90    --  -82.50-121.00 -41.00  148
 65  ω   -149.00 -63.00   0.50    0.90    --  -82.50 -50.00 -30.00  172
 66  ω   -150.00 -66.00   0.50    0.90    --  -82.50 -42.00-150.00  168
 67  ω   -148.00 -53.00   0.50    0.90    --  -82.50-153.00 159.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201839000
_diffrn_orient_matrix_UB_12      0.0562641000
_diffrn_orient_matrix_UB_13      0.1331789000
_diffrn_orient_matrix_UB_21      0.1194649000
_diffrn_orient_matrix_UB_22      -0.0882649000
_diffrn_orient_matrix_UB_23      -0.0005190000
_diffrn_orient_matrix_UB_31      0.1212709000
_diffrn_orient_matrix_UB_32      0.0907746000
_diffrn_orient_matrix_UB_33      -0.0142122000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3914
_reflns_number_total             4263
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.093
_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)+(0.0777P)²+0.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1284
_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), C9(H9a,H9b), C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C13(H13), C21(H21), C27(H27), C7(H7), C18(H18), C4(H4),
 C17(H17), C14(H14), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C1(H1a,H1b,H1c), C28(H28a,H28b,H28c), C16(H16a,H16b,H16c)
;
_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
S1 S 0.81421(4) 0.24682(3) 0.21670(3) 0.02288(15) Uani 1 1 d . . . . .
O2 O 0.89675(13) 0.26590(10) 0.12441(10) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.86646(14) 0.16908(10) 0.27522(11) 0.0304(3) Uani 1 1 d . . . . .
O1 O 0.74612(16) 0.84135(11) 0.55247(11) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.80442(15) 0.37799(12) 0.31581(12) 0.0223(3) Uani 1 1 d . . . . .
C22 C 0.68962(18) 0.52031(14) 0.69034(14) 0.0228(3) Uani 1 1 d . . . . .
C20 C 0.73367(18) 0.51967(14) 0.48630(14) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.88944(18) 0.85515(14) 0.39453(14) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.60683(18) 0.41002(14) 0.66795(14) 0.0225(3) Uani 1 1 d . . . . .
H23 H 0.570427 0.367802 0.592705 0.027 Uiso 1 1 calc R U . . .
C25 C 0.63256(19) 0.42647(15) 0.86841(14) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.611359 0.396308 0.927995 0.031 Uiso 1 1 calc R U . . .
C12 C 0.63171(19) 0.19260(14) 0.16156(14) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.77373(18) 0.58469(14) 0.40114(14) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.697122 0.640043 0.400478 0.026 Uiso 1 1 calc R U . . .
C8 C 0.95391(18) 0.74272(14) 0.36766(14) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.58380(19) 0.19965(15) 0.05576(15) 0.0256(4) Uani 1 1 d . . . . .
H13 H 0.647455 0.232816 0.013802 0.031 Uiso 1 1 calc R U . . .
C24 C 0.57826(18) 0.36280(14) 0.75590(14) 0.0233(4) Uani 1 1 d . . . . .
C21 C 0.72123(18) 0.57484(14) 0.60038(14) 0.0239(4) Uani 1 1 d . . . . .
H21 H 0.734181 0.658329 0.626305 0.029 Uiso 1 1 calc R U . . .
C11 C 0.77032(19) 0.48331(14) 0.28270(14) 0.0228(4) Uani 1 1 d . . . . .
H11A H 0.673130 0.471576 0.243605 0.027 Uiso 1 1 calc R U . . .
H11B H 0.844883 0.499776 0.232737 0.027 Uiso 1 1 calc R U . . .
C27 C 0.74419(19) 0.58063(15) 0.80377(15) 0.0250(4) Uani 1 1 d . . . . .
H27 H 0.799506 0.653600 0.819996 0.030 Uiso 1 1 calc R U . . .
C9 C 0.92703(18) 0.65553(14) 0.43316(14) 0.0227(4) Uani 1 1 d . . . . .
H9A H 0.933302 0.699774 0.515995 0.027 Uiso 1 1 calc R U . . .
H9B H 1.004561 0.599202 0.416168 0.027 Uiso 1 1 calc R U . . .
C7 C 1.04759(19) 0.70979(15) 0.27460(14) 0.0255(4) Uani 1 1 d . . . . .
H7 H 1.090486 0.636351 0.255964 0.031 Uiso 1 1 calc R U . . .
C15 C 0.34172(19) 0.10902(14) 0.07474(15) 0.0259(4) Uani 1 1 d . . . . .
C18 C 0.5351(2) 0.14394(15) 0.22511(15) 0.0266(4) Uani 1 1 d . . . . .
H18 H 0.567443 0.138294 0.295694 0.032 Uiso 1 1 calc R U . . .
C2 C 0.78465(19) 0.89989(15) 0.49137(15) 0.0270(4) Uani 1 1 d . . . . .
C19 C 0.72062(18) 0.38628(14) 0.42113(14) 0.0217(3) Uani 1 1 d . . . . .
H19A H 0.765538 0.342032 0.465656 0.026 Uiso 1 1 calc R U . . .
H19B H 0.617570 0.356623 0.401444 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9249(2) 0.92852(16) 0.32809(16) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.884252 1.002841 0.346338 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3915(2) 0.10433(15) 0.18245(15) 0.0274(4) Uani 1 1 d . . . . .
H17 H 0.326745 0.074028 0.225889 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4405(2) 0.15700(15) 0.01287(15) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.409532 0.160503 -0.058878 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0188(2) 0.89318(17) 0.23598(16) 0.0318(4) Uani 1 1 d . . . . .
H5 H 1.040843 0.943296 0.193029 0.038 Uiso 1 1 calc R U . . .
C26 C 0.71842(19) 0.53497(15) 0.89342(14) 0.0259(4) Uani 1 1 d . . . . .
C29 C 0.4896(2) 0.24363(15) 0.72994(15) 0.0279(4) Uani 1 1 d . . . . .
H29A H 0.393403 0.257116 0.762579 0.042 Uiso 1 1 calc R U . . .
H29B H 0.541162 0.193537 0.763449 0.042 Uiso 1 1 calc R U . . .
H29C H 0.478084 0.204578 0.647308 0.042 Uiso 1 1 calc R U . . .
C6 C 1.0793(2) 0.78300(17) 0.20841(16) 0.0305(4) Uani 1 1 d . . . . .
H6 H 1.141147 0.757785 0.145825 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7216(2) 1.02009(16) 0.51190(18) 0.0356(4) Uani 1 1 d . . . . .
H1A H 0.653870 1.035300 0.574195 0.053 Uiso 1 1 calc R U . . .
H1B H 0.669750 1.019669 0.442441 0.053 Uiso 1 1 calc R U . . .
H1C H 0.801103 1.081980 0.532175 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7856(2) 0.59822(17) 1.01380(15) 0.0348(4) Uani 1 1 d . . . . .
H28A H 0.716336 0.591089 1.070319 0.052 Uiso 1 1 calc R U . . .
H28B H 0.807745 0.681679 1.024453 0.052 Uiso 1 1 calc R U . . .
H28C H 0.875560 0.562201 1.023363 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1862(2) 0.06485(17) 0.02835(17) 0.0325(4) Uani 1 1 d . . . . .
H16A H 0.166543 -0.015641 0.028743 0.049 Uiso 1 1 calc R U . . .
H16B H 0.175522 0.065482 -0.049754 0.049 Uiso 1 1 calc R U . . .
H16C H 0.117027 0.116416 0.076351 0.049 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 1.4340(12) . ?
S1 O3 1.4342(12) . ?
S1 N1 1.6254(14) . ?
S1 C12 1.7657(17) . ?
O1 C2 1.219(2) . ?
N1 C11 1.4789(19) . ?
N1 C19 1.4811(19) . ?
C22 C23 1.405(2) . ?
C22 C21 1.473(2) . ?
C22 C27 1.394(2) . ?
C20 C10 1.524(2) . ?
C20 C21 1.336(2) . ?
C20 C19 1.507(2) . ?
C3 C8 1.420(2) . ?
C3 C2 1.500(2) . ?
C3 C4 1.401(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(2) . ?
C25 C26 1.398(2) . ?
C12 C13 1.386(2) . ?
C12 C18 1.399(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.538(2) . ?
C10 C9 1.546(2) . ?
C8 C9 1.515(2) . ?
C8 C7 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C24 C29 1.512(2) . ?
C21 H21 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.392(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.391(2) . ?
C15 C17 1.403(2) . ?
C15 C14 1.392(2) . ?
C15 C16 1.498(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(3) . ?
C2 C1 1.505(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C26 C28 1.506(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O2 S1 O3 120.12(8) . . ?
O2 S1 N1 106.68(7) . . ?
O2 S1 C12 107.81(7) . . ?
O3 S1 N1 106.36(7) . . ?
O3 S1 C12 107.53(7) . . ?
N1 S1 C12 107.81(8) . . ?
C11 N1 S1 120.35(11) . . ?
C11 N1 C19 106.80(12) . . ?
C19 N1 S1 118.65(10) . . ?
C23 C22 C21 123.37(14) . . ?
C27 C22 C23 117.91(14) . . ?
C27 C22 C21 118.72(14) . . ?
C21 C20 C10 124.05(14) . . ?
C21 C20 C19 127.28(14) . . ?
C19 C20 C10 108.58(13) . . ?
C8 C3 C2 123.09(14) . . ?
C4 C3 C8 118.94(16) . . ?
C4 C3 C2 117.97(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.34(15) . . ?
C24 C23 H23 119.3 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.14(15) . . ?
C26 C25 H25 119.4 . . ?
C13 C12 S1 119.82(12) . . ?
C13 C12 C18 120.06(15) . . ?
C18 C12 S1 120.12(13) . . ?
C20 C10 H10 109.5 . . ?
C20 C10 C11 103.88(12) . . ?
C20 C10 C9 111.72(13) . . ?
C11 C10 H10 109.5 . . ?
C11 C10 C9 112.70(13) . . ?
C9 C10 H10 109.5 . . ?
C3 C8 C9 124.48(15) . . ?
C7 C8 C3 117.98(14) . . ?
C7 C8 C9 117.54(15) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.60(15) . . ?
C14 C13 H13 120.2 . . ?
C23 C24 C25 119.12(15) . . ?
C23 C24 C29 120.55(15) . . ?
C25 C24 C29 120.33(14) . . ?
C22 C21 H21 115.9 . . ?
C20 C21 C22 128.28(15) . . ?
C20 C21 H21 115.9 . . ?
N1 C11 C10 102.30(12) . . ?
N1 C11 H11A 111.3 . . ?
N1 C11 H11B 111.3 . . ?
C10 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C22 C27 H27 119.0 . . ?
C26 C27 C22 122.00(15) . . ?
C26 C27 H27 119.0 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 C10 112.59(13) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C8 C7 H7 118.9 . . ?
C8 C7 C6 122.20(17) . . ?
C6 C7 H7 118.9 . . ?
C17 C15 C16 120.90(15) . . ?
C14 C15 C17 118.04(16) . . ?
C14 C15 C16 121.05(16) . . ?
C12 C18 H18 120.2 . . ?
C17 C18 C12 119.65(16) . . ?
C17 C18 H18 120.2 . . ?
O1 C2 C3 122.40(16) . . ?
O1 C2 C1 118.77(17) . . ?
C3 C2 C1 118.81(15) . . ?
N1 C19 C20 101.89(12) . . ?
N1 C19 H19A 111.4 . . ?
N1 C19 H19B 111.4 . . ?
C20 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.67(17) . . ?
C5 C4 H4 119.2 . . ?
C15 C17 H17 119.4 . . ?
C18 C17 C15 121.11(15) . . ?
C18 C17 H17 119.4 . . ?
C13 C14 C15 121.51(16) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.46(16) . . ?
C6 C5 H5 120.3 . . ?
C25 C26 C28 120.46(15) . . ?
C27 C26 C25 118.44(15) . . ?
C27 C26 C28 121.06(15) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.72(17) . . ?
C5 C6 H6 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 C11 C10 -179.59(11) . . . . ?
S1 N1 C19 C20 -177.98(11) . . . . ?
S1 C12 C13 C14 -179.99(13) . . . . ?
S1 C12 C18 C17 178.51(13) . . . . ?
O2 S1 N1 C11 43.69(14) . . . . ?
O2 S1 N1 C19 178.23(12) . . . . ?
O2 S1 C12 C13 -13.33(16) . . . . ?
O2 S1 C12 C18 167.42(13) . . . . ?
O3 S1 N1 C11 173.03(12) . . . . ?
O3 S1 N1 C19 -52.43(14) . . . . ?
O3 S1 C12 C13 -144.19(14) . . . . ?
O3 S1 C12 C18 36.56(16) . . . . ?
N1 S1 C12 C13 101.49(14) . . . . ?
N1 S1 C12 C18 -77.75(15) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C29 -179.67(15) . . . . ?
C22 C27 C26 C25 -1.3(3) . . . . ?
C22 C27 C26 C28 176.56(17) . . . . ?
C20 C10 C11 N1 -26.88(15) . . . . ?
C20 C10 C9 C8 -166.95(14) . . . . ?
C3 C8 C9 C10 76.7(2) . . . . ?
C3 C8 C7 C6 0.1(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C23 C22 C21 C20 -28.4(3) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
C12 S1 N1 C11 -71.88(13) . . . . ?
C12 S1 N1 C19 62.66(13) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C12 C18 C17 C15 1.7(3) . . . . ?
C10 C20 C21 C22 -177.12(15) . . . . ?
C10 C20 C19 N1 19.59(16) . . . . ?
C8 C3 C2 O1 -1.2(3) . . . . ?
C8 C3 C2 C1 -179.54(15) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C8 C7 C6 C5 1.1(3) . . . . ?
C13 C12 C18 C17 -0.7(3) . . . . ?
C24 C25 C26 C27 2.3(3) . . . . ?
C24 C25 C26 C28 -175.55(17) . . . . ?
C21 C22 C23 C24 -179.19(16) . . . . ?
C21 C22 C27 C26 179.76(16) . . . . ?
C21 C20 C10 C11 -178.80(16) . . . . ?
C21 C20 C10 C9 59.4(2) . . . . ?
C21 C20 C19 N1 -156.97(16) . . . . ?
C11 N1 C19 C20 -37.95(15) . . . . ?
C11 C10 C9 C8 76.53(17) . . . . ?
C27 C22 C23 C24 0.8(2) . . . . ?
C27 C22 C21 C20 151.57(18) . . . . ?
C9 C10 C11 N1 94.22(14) . . . . ?
C9 C8 C7 C6 179.77(15) . . . . ?
C7 C8 C9 C10 -102.98(17) . . . . ?
C18 C12 C13 C14 -0.7(3) . . . . ?
C2 C3 C8 C9 -0.7(3) . . . . ?
C2 C3 C8 C7 178.93(15) . . . . ?
C2 C3 C4 C5 -178.95(16) . . . . ?
C19 N1 C11 C10 41.20(15) . . . . ?
C19 C20 C10 C11 4.50(17) . . . . ?
C19 C20 C10 C9 -117.26(15) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C4 C3 C8 C9 179.15(15) . . . . ?
C4 C3 C8 C7 -1.2(2) . . . . ?
C4 C3 C2 O1 178.96(16) . . . . ?
C4 C3 C2 C1 0.6(2) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C17 C15 C14 C13 -0.3(3) . . . . ?
C14 C15 C17 C18 -1.2(3) . . . . ?
C26 C25 C24 C23 -1.8(3) . . . . ?
C26 C25 C24 C29 178.08(16) . . . . ?
C16 C15 C17 C18 179.42(16) . . . . ?
C16 C15 C14 C13 179.07(16) . . . . ?

_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 2.146
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# 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_kmc-kd-273_1
_database_code_depnum_ccdc_archive 'CCDC 2131987'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-01-02 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'KMC KD 273'
_chemical_formula_moiety         'C32 H29 N O3 S'
_chemical_formula_sum            'C32 H29 N O3 S'
_chemical_formula_weight         507.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     100K
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      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                   9.92120(10)
_cell_length_b                   10.49310(10)
_cell_length_c                   12.89360(10)
_cell_angle_alpha                74.3850(10)
_cell_angle_beta                 86.4320(10)
_cell_angle_gamma                89.0320(10)
_cell_volume                     1290.23(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16358
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      66.3990
_cell_measurement_theta_min      3.5580
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear grayish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22997
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.566
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 109.00   0.50    0.20    --   40.33  79.00   6.11  192
  2  ω     78.00 163.00   0.50    0.45    --   96.67  50.00  90.00  170
  3  ω     83.00 164.00   0.50    0.45    --   96.67  33.00 150.00  162
  4  ω     73.00 165.00   0.50    0.45    --   96.67  68.00   0.00  184
  5  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-120.00  190
  6  ω     83.00 164.00   0.50    0.45    --   96.67  33.00-180.00  162
  7  ω     71.00 170.00   0.50    0.45    --   96.67  17.00-120.00  198
  8  ω     82.00 167.00   0.50    0.45    --   96.67  25.00 -60.00  170
  9  ω     70.00 165.00   0.50    0.45    --   96.67  77.00 -60.00  190
 10  ω     83.00 164.00   0.50    0.45    --   96.67  33.00  60.00  162
 11  ω    -26.00  43.00   0.50    0.20    --   40.33 -38.00  60.00  138
 12  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00   0.00  122
 13  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00 -60.00  118
 14  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00-150.00  118
 15  ω     27.00 127.00   0.50    0.45    --   96.67 -87.00-150.00  200
 16  ω     41.00 100.00   0.50    0.20    --   40.33-139.00 -21.00  118
 17  ω     41.00 122.00   0.50    0.45    --   96.67-139.00 -21.00  162
 18  ω     30.00 109.00   0.50    0.45    --   96.67-117.00-150.00  158
 19  ω     30.00 109.00   0.50    0.45    --   96.67-117.00   0.00  158
 20  ω     44.00 127.00   0.50    0.45    --   96.67-145.00  90.00  166
 21  ω     37.00 117.00   0.50    0.45    --   96.67-131.00 152.00  160
 22  ω     37.00  95.00   0.50    0.20    --   40.33-131.00 152.00  116
 23  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00 150.00  168
 24  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00  90.00  168
 25  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00   0.00  168
 26  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00 -90.00  168
 27  ω     28.00 105.00   0.50    0.45    --   96.67 -77.00 -30.00  154
 28  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00  90.00   78
 29  ω     29.00  83.00   0.50    0.45    --   96.67 -68.00 120.00  108
 30  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00 150.00   78
 31  ω     29.00  83.00   0.50    0.45    --   96.67 -68.00  90.00  108
 32  ω     29.00  83.00   0.50    0.45    --   96.67 -68.00  30.00  108
 33  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00   0.00   78
 34  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00  30.00   54
 35  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00 -30.00   54
 36  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00 -90.00   54
 37  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00-120.00   54
 38  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00-150.00   78
 39  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00-180.00   78
 40  ω     11.00  43.00   0.50    0.20    --   40.33  85.00  96.34   64
 41  ω      7.00  35.00   0.50    0.20    --   40.33  94.00  68.82   56
 42  ω     10.00  43.00   0.50    0.20    --   40.33  87.00 -53.39   66
 43  ω     91.00 163.00   0.50    0.45    --   96.67 131.00-136.00  144
 44  ω     85.00 164.00   0.50    0.45    --   96.67 139.00  38.00  158
 45  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00   0.00  162
 46  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 47  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 120.00  192
 48  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  90.00  192
 49  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  30.00  192
 50  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -90.00  172
 51  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -60.00  172
 52  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00 120.00  162
 53  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 54  ω   -109.00 -14.00   0.50    0.20    --  -40.33 -76.00-171.57  190
 55  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00-180.00  172
 56  ω   -153.00 -78.00   0.50    0.45    --  -82.50 -87.00 -90.00  150
 57  ω   -151.00 -56.00   0.50    0.45    --  -82.50 -74.00-136.88  190
 58  ω   -151.00 -63.00   0.50    0.45    --  -82.50-139.00 -21.00  176
 59  ω   -150.00 -69.00   0.50    0.45    --  -82.50-131.00 152.00  162
 60  ω   -151.00 -55.00   0.50    0.45    --  -82.50 -77.00  33.95  192
 61  ω   -149.00 -63.00   0.50    0.45    --  -82.50 -50.00 -30.00  172
 62  ω    -68.00 -14.00   0.50    0.45    --  -82.50  59.00-150.00  108
 63  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00-120.00  122
 64  ω    -57.00  26.00   0.50    0.20    --  -40.33  50.00 -90.00  166
 65  ω    -57.00 -16.00   0.50    0.45    --  -82.50  50.00 -60.00   82
 66  ω    -57.00 -16.00   0.50    0.45    --  -82.50  50.00  30.00   82
 67  ω    -97.00 -20.00   0.50    0.20    --  -40.33 139.00  38.00  154
 68  ω    -91.00 -15.00   0.50    0.20    --  -40.33 131.00-136.00  152
 69  ω    -91.00 -15.00   0.50    0.45    --  -82.50 131.00-136.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135030000
_diffrn_orient_matrix_UB_12      -0.0491839000
_diffrn_orient_matrix_UB_13      0.1227447000
_diffrn_orient_matrix_UB_21      -0.1290278000
_diffrn_orient_matrix_UB_22      0.0763644000
_diffrn_orient_matrix_UB_23      0.0190571000
_diffrn_orient_matrix_UB_31      -0.0858783000
_diffrn_orient_matrix_UB_32      -0.1224262000
_diffrn_orient_matrix_UB_33      0.0041553000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4358
_reflns_number_total             4508
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.083
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.046
_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)+(0.0513P)²+2.5835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1396
_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:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C24(H24a,H24b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C4(H4), C23(H23), C28(H28), C22(H22), C3(H3), C19(H19),
 C11(H11), C9(H9), C2(H2), C18(H18), C12(H12), C10(H10), C32(H32), C29(H29),
 C26(H26), C31(H31), C30(H30)
2.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c)
;
_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
S1 S 0.89489(6) 0.85482(6) 0.71577(5) 0.01833(17) Uani 1 1 d . . . . .
O2 O 0.95121(18) 0.98081(17) 0.65758(14) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.64627(18) 0.36261(18) 0.65265(14) 0.0241(4) Uani 1 1 d . . . . .
O1 O 0.88085(18) 0.81899(19) 0.83118(14) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.7438(2) 0.8501(2) 0.67365(16) 0.0210(5) Uani 1 1 d . . . . .
C7 C 0.6381(2) 0.3566(2) 0.7487(2) 0.0187(5) Uani 1 1 d . . . . .
C5 C 0.7792(3) 0.3405(2) 0.9088(2) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.723387 0.402350 0.929739 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7518(2) 0.2984(2) 0.8181(2) 0.0187(5) Uani 1 1 d . . . . .
C27 C 0.5831(3) 0.9220(2) 0.3398(2) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.4431(2) 0.5179(2) 0.75294(19) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.8358(3) 0.2046(2) 0.7886(2) 0.0216(5) Uani 1 1 d . . . . .
H1 H 0.819628 0.177564 0.727450 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8898(3) 0.2897(3) 0.9675(2) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.909719 0.320098 1.026257 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0621(2) 0.7587(3) 0.5765(2) 0.0200(5) Uani 1 1 d . . . . .
H23 H 1.068196 0.845059 0.532763 0.024 Uiso 1 1 calc R U . . .
C20 C 1.1165(3) 0.5254(3) 0.6078(2) 0.0246(6) Uani 1 1 d . . . . .
C14 C 0.4855(3) 0.6121(2) 0.6443(2) 0.0209(5) Uani 1 1 d . . . . .
H14A H 0.550354 0.567450 0.606798 0.025 Uiso 1 1 calc R U . . .
H14B H 0.406924 0.632542 0.601560 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7100(3) 0.9793(3) 0.3054(2) 0.0242(6) Uani 1 1 d . . . . .
H28 H 0.777806 0.965956 0.353940 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1254(3) 0.6562(3) 0.5439(2) 0.0237(6) Uani 1 1 d . . . . .
H22 H 1.175056 0.674743 0.478032 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9708(3) 0.1939(3) 0.9391(2) 0.0242(6) Uani 1 1 d . . . . .
H3 H 1.043329 0.158492 0.979883 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5137(2) 0.4016(2) 0.80121(19) 0.0181(5) Uani 1 1 d . . . . .
C19 C 1.0427(3) 0.5002(3) 0.7066(2) 0.0249(6) Uani 1 1 d . . . . .
H19 H 1.036197 0.413781 0.750190 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7316(2) 0.8911(3) 0.5556(2) 0.0205(5) Uani 1 1 d . . . . .
H24A H 0.809158 0.862034 0.518334 0.025 Uiso 1 1 calc R U . . .
H24B H 0.723495 0.986439 0.529382 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2739(3) 0.4606(3) 0.9026(2) 0.0235(6) Uani 1 1 d . . . . .
H11 H 0.193597 0.480919 0.935841 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4625(3) 0.3171(3) 0.8981(2) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.510277 0.241019 0.929733 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9434(3) 0.1512(3) 0.8499(2) 0.0243(6) Uani 1 1 d . . . . .
H2 H 0.997224 0.086545 0.831075 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9889(2) 0.7304(3) 0.6758(2) 0.0198(5) Uani 1 1 d . . . . .
C18 C 0.9792(3) 0.6006(3) 0.7412(2) 0.0234(6) Uani 1 1 d . . . . .
H18 H 0.930242 0.582030 0.807461 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3253(3) 0.5469(3) 0.8075(2) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.280317 0.625948 0.779313 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3415(3) 0.3441(3) 0.9483(2) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.306495 0.285318 1.011433 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4839(3) 0.9449(3) 0.2645(2) 0.0256(6) Uani 1 1 d . . . . .
H32 H 0.398533 0.908218 0.285365 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7367(3) 1.0551(3) 0.2010(2) 0.0277(6) Uani 1 1 d . . . . .
H29 H 0.821324 1.093349 0.180034 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6054(3) 0.8238(3) 0.5403(2) 0.0328(7) Uani 1 1 d . . . . .
C21 C 1.1889(3) 0.4154(3) 0.5732(3) 0.0336(7) Uani 1 1 d . . . . .
H21A H 1.195314 0.436034 0.495815 0.050 Uiso 1 1 calc R U . . .
H21B H 1.139678 0.334375 0.602036 0.050 Uiso 1 1 calc R U . . .
H21C H 1.277937 0.405649 0.599460 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6612(3) 0.7296(3) 0.7201(2) 0.0365(7) Uani 1 1 d . . . . .
H16A H 0.713993 0.650831 0.720557 0.044 Uiso 1 1 calc R U . . .
H16B H 0.629009 0.725369 0.793567 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5447(3) 0.8398(3) 0.4482(2) 0.0371(8) Uani 1 1 d . . . . .
H26 H 0.465794 0.791121 0.453835 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5099(3) 1.0206(3) 0.1604(3) 0.0401(8) Uani 1 1 d . . . . .
H31 H 0.442063 1.035829 0.111896 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6377(3) 1.0742(3) 0.1276(3) 0.0418(8) Uani 1 1 d . . . . .
H30 H 0.656535 1.122755 0.056523 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5467(4) 0.7396(3) 0.6507(3) 0.0410(8) Uani 1 1 d . . . . .
H15 H 0.475352 0.791261 0.676581 0.049 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 1.4358(18) . ?
S1 O1 1.4318(18) . ?
S1 N1 1.631(2) . ?
S1 C17 1.761(3) . ?
O3 C7 1.220(3) . ?
N1 C24 1.478(3) . ?
N1 C16 1.482(3) . ?
C7 C6 1.501(3) . ?
C7 C8 1.501(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C5 C4 1.388(4) . ?
C6 C1 1.394(4) . ?
C27 C28 1.398(4) . ?
C27 C32 1.397(4) . ?
C27 C26 1.463(4) . ?
C13 C14 1.520(3) . ?
C13 C8 1.409(4) . ?
C13 C12 1.398(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(4) . ?
C23 C17 1.394(4) . ?
C20 C22 1.399(4) . ?
C20 C19 1.392(4) . ?
C20 C21 1.502(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.385(4) . ?
C8 C9 1.394(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.497(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C11 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C2 H2 0.9300 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.375(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C25 C26 1.334(4) . ?
C25 C15 1.545(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.475(4) . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.390(4) . ?
C30 H30 0.9300 . ?
C15 H15 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 N1 106.41(11) . . ?
O2 S1 C17 108.24(11) . . ?
O1 S1 O2 120.20(11) . . ?
O1 S1 N1 106.67(11) . . ?
O1 S1 C17 108.21(12) . . ?
N1 S1 C17 106.32(11) . . ?
C24 N1 S1 116.59(16) . . ?
C24 N1 C16 108.6(2) . . ?
C16 N1 S1 118.34(19) . . ?
O3 C7 C6 120.1(2) . . ?
O3 C7 C8 121.5(2) . . ?
C8 C7 C6 118.4(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C5 C6 C7 121.6(2) . . ?
C1 C6 C7 119.1(2) . . ?
C1 C6 C5 119.2(2) . . ?
C28 C27 C26 125.6(2) . . ?
C32 C27 C28 117.6(2) . . ?
C32 C27 C26 116.8(2) . . ?
C8 C13 C14 124.1(2) . . ?
C12 C13 C14 118.1(2) . . ?
C12 C13 C8 117.8(2) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.4(2) . . ?
C2 C1 H1 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C17 118.9(2) . . ?
C17 C23 H23 120.6 . . ?
C22 C20 C21 121.1(3) . . ?
C19 C20 C22 118.2(2) . . ?
C19 C20 C21 120.6(2) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.5(2) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.4 . . ?
C23 C22 C20 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C20 C22 H22 119.2 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C13 C8 C7 122.9(2) . . ?
C9 C8 C7 117.0(2) . . ?
C9 C8 C13 119.9(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
N1 C24 H24A 111.0 . . ?
N1 C24 H24B 111.0 . . ?
N1 C24 C25 103.8(2) . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C23 C17 S1 120.6(2) . . ?
C23 C17 C18 120.6(2) . . ?
C18 C17 S1 118.6(2) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C24 C25 C15 109.5(2) . . ?
C26 C25 C24 126.6(3) . . ?
C26 C25 C15 123.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C16 H16A 110.5 . . ?
N1 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 N1 106.2(2) . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C27 C26 H26 115.0 . . ?
C25 C26 C27 129.9(3) . . ?
C25 C26 H26 115.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C14 C15 C25 112.7(3) . . ?
C14 C15 H15 108.0 . . ?
C25 C15 H15 108.0 . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C25 102.8(2) . . ?
C16 C15 H15 108.0 . . ?

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 C24 C25 156.42(19) . . . . ?
S1 N1 C16 C15 -167.0(2) . . . . ?
S1 C17 C18 C19 174.41(19) . . . . ?
O2 S1 N1 C24 47.2(2) . . . . ?
O2 S1 N1 C16 179.7(2) . . . . ?
O2 S1 C17 C23 -23.3(2) . . . . ?
O2 S1 C17 C18 162.28(19) . . . . ?
O3 C7 C6 C5 150.1(2) . . . . ?
O3 C7 C6 C1 -26.9(3) . . . . ?
O3 C7 C8 C13 -42.1(3) . . . . ?
O3 C7 C8 C9 132.9(3) . . . . ?
O1 S1 N1 C24 176.67(18) . . . . ?
O1 S1 N1 C16 -50.8(2) . . . . ?
O1 S1 C17 C23 -155.10(19) . . . . ?
O1 S1 C17 C18 30.5(2) . . . . ?
N1 S1 C17 C23 90.6(2) . . . . ?
N1 S1 C17 C18 -83.7(2) . . . . ?
N1 C24 C25 C26 173.5(3) . . . . ?
N1 C24 C25 C15 -1.7(3) . . . . ?
N1 C16 C15 C14 152.0(3) . . . . ?
N1 C16 C15 C25 27.9(3) . . . . ?
C7 C6 C1 C2 178.6(2) . . . . ?
C7 C8 C9 C10 -174.4(2) . . . . ?
C5 C6 C1 C2 1.5(4) . . . . ?
C5 C4 C3 C2 1.7(4) . . . . ?
C6 C7 C8 C13 140.3(2) . . . . ?
C6 C7 C8 C9 -44.7(3) . . . . ?
C6 C5 C4 C3 -2.3(4) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C27 C32 C31 C30 1.1(5) . . . . ?
C13 C14 C15 C25 172.3(2) . . . . ?
C13 C14 C15 C16 53.4(4) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C4 C5 C6 C7 -176.4(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C23 C17 C18 C19 0.0(4) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C14 C13 C8 C7 -1.3(4) . . . . ?
C14 C13 C8 C9 -176.1(2) . . . . ?
C14 C13 C12 C11 174.7(2) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C28 C27 C26 C25 15.6(6) . . . . ?
C28 C29 C30 C31 2.2(5) . . . . ?
C22 C23 C17 S1 -174.60(19) . . . . ?
C22 C23 C17 C18 -0.3(4) . . . . ?
C22 C20 C19 C18 0.3(4) . . . . ?
C8 C7 C6 C5 -32.2(3) . . . . ?
C8 C7 C6 C1 150.7(2) . . . . ?
C8 C13 C14 C15 -105.9(3) . . . . ?
C8 C13 C12 C11 -4.1(4) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C19 C20 C22 C23 -0.6(4) . . . . ?
C24 N1 C16 C15 -31.1(3) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
C24 C25 C15 C14 -143.3(3) . . . . ?
C24 C25 C15 C16 -16.3(4) . . . . ?
C17 S1 N1 C24 -68.0(2) . . . . ?
C17 S1 N1 C16 64.5(2) . . . . ?
C17 C23 C22 C20 0.6(4) . . . . ?
C12 C13 C14 C15 75.5(3) . . . . ?
C12 C13 C8 C7 177.4(2) . . . . ?
C12 C13 C8 C9 2.6(3) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C32 C27 C26 C25 -164.4(4) . . . . ?
C32 C31 C30 C29 -2.3(6) . . . . ?
C21 C20 C22 C23 -178.2(2) . . . . ?
C21 C20 C19 C18 177.9(2) . . . . ?
C16 N1 C24 C25 19.6(3) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C26 C27 C32 C31 -179.8(3) . . . . ?
C26 C25 C15 C14 41.4(5) . . . . ?
C26 C25 C15 C16 168.3(3) . . . . ?
C15 C25 C26 C27 175.8(3) . . . . ?

_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.721
