# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_am02046_auto
_database_code_depnum_ccdc_archive 'CCDC 2423806'
loop_
_audit_author_name
_audit_author_address
'Kosuke Higashida'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-02-14 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 F N3 S'
_chemical_formula_sum            'C25 H18 F N3 S'
_chemical_formula_weight         411.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         SC16H15N2
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'
F F 0.0727 0.0534 '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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.40678(5)
_cell_length_b                   12.62273(9)
_cell_length_c                   18.65018(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4256(5)
_cell_angle_gamma                90
_cell_volume                     1978.48(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62466
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.3050
_cell_measurement_theta_min      2.3530
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78131
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.783
_diffrn_reflns_theta_min         2.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00 145.00   0.50    0.05    --   78.39 178.00-150.00  194
  2  ω     48.00 146.00   0.50    0.05    --  127.00 178.00-150.00  196
  3  ω     87.00 157.00   0.50    0.05    --   78.39 114.00 -18.00  140
  4  ω     87.00 178.00   0.50    0.05    --  127.00 114.00 -18.00  182
  5  ω     88.00 178.00   0.50    0.05    --  127.00 111.00 -30.00  180
  6  ω      3.00  34.00   0.50    0.05    --   60.00  94.00-113.02   62
  7  ω      3.00  30.00   0.50    0.05    --   60.00  95.00-151.12   54
  8  ω     12.00  41.00   0.50    0.05    --   68.00  92.00-178.86   58
  9  ω     -2.00  26.00   0.50    0.05    --   56.00  98.00 -22.81   56
 10  ω     13.00  41.00   0.50    0.05    --   68.00  91.00 -32.53   56
 11  ω     13.00  41.00   0.50    0.05    --   68.00  91.00 -79.06   56
 12  ω     12.00  41.00   0.50    0.05    --   68.00  92.00   3.15   58
 13  ω      6.00  42.00   0.50    0.05    --   60.00  89.00  80.64   72
 14  ω      9.00  41.00   0.50    0.05    --   64.00  91.00 122.70   64
 15  ω     -6.00  26.00   0.50    0.05    --   52.00  98.00 164.45   64
 16  ω    -13.00 112.00   0.50    0.05    --   29.79  57.00  60.00  250
 17  ω    -13.00 112.00   0.50    0.05    --   29.79  57.00  60.00  250
 18  ω     31.00 160.00   0.50    0.05    --   78.39  77.00 120.00  258
 19  ω     31.00 160.00   0.50    0.05    --   78.39  77.00 150.00  258
 20  ω     31.00 160.00   0.50    0.05    --   78.39  77.00  60.00  258
 21  ω     79.00 178.00   0.50    0.05    --  127.00  77.00-120.00  198
 22  ω     79.00 178.00   0.50    0.05    --  127.00  77.00-150.00  198
 23  ω     31.00 160.00   0.50    0.05    --   78.39  77.00-120.00  258
 24  ω     31.00 160.00   0.50    0.05    --   78.39  77.00-180.00  258
 25  ω    -13.00 112.00   0.50    0.05    --   29.79  57.00-150.00  250
 26  ω     79.00 178.00   0.50    0.05    --  127.00  77.00 -30.00  198
 27  ω     79.00 178.00   0.50    0.05    --  127.00  77.00 -90.00  198
 28  ω     79.00 178.00   0.50    0.05    --  127.00  77.00-180.00  198
 29  ω     79.00 178.00   0.50    0.05    --  127.00  77.00   0.00  198
 30  ω     79.00 178.00   0.50    0.05    --  127.00  77.00  30.00  198
 31  ω     79.00 178.00   0.50    0.05    --  127.00  77.00  60.00  198
 32  ω     79.00 178.00   0.50    0.05    --  127.00  77.00  90.00  198
 33  ω     79.00 178.00   0.50    0.05    --  127.00  77.00 120.00  198
 34  ω     79.00 178.00   0.50    0.05    --  127.00  77.00 150.00  198
 35  ω     85.00 178.00   0.50    0.05    --  127.00  64.00  60.00  186
 36  ω     85.00 178.00   0.50    0.05    --  127.00  64.00 -90.00  186
 37  ω     79.00 178.00   0.50    0.05    --  127.00  77.00 -60.00  198
 38  ω     85.00 178.00   0.50    0.05    --  127.00  64.00 -60.00  186
 39  ω     85.00 178.00   0.50    0.05    --  127.00  64.00 -30.00  186
 40  ω     85.00 178.00   0.50    0.05    --  127.00  64.00  30.00  186
 41  ω     85.00 178.00   0.50    0.05    --  127.00  64.00  90.00  186
 42  ω     85.00 178.00   0.50    0.05    --  127.00  64.00 150.00  186
 43  ω     85.00 178.00   0.50    0.05    --  127.00  64.00 120.00  186
 44  ω     79.00 178.00   0.50    0.05    --  127.00  50.00-120.00  198
 45  ω     79.00 178.00   0.50    0.05    --  127.00  50.00-180.00  198
 46  ω     79.00 178.00   0.50    0.05    --  127.00  50.00-150.00  198
 47  ω     55.00 178.00   0.50    0.05    --  127.00  38.00 -60.00  246
 48  ω     31.00 108.00   0.50    0.05    --  127.00 -77.00  60.00  154
 49  ω     39.00  79.00   0.50    0.05    --  127.00 -64.00  30.00   80
 50  ω     39.00  79.00   0.50    0.05    --  127.00 -64.00 120.00   80
 51  ω    -60.00  47.00   0.50    0.05    --   29.79 -38.00  60.00  214
 52  ω     39.00  79.00   0.50    0.05    --  127.00 -64.00 -60.00   80
 53  ω     39.00  79.00   0.50    0.05    --  127.00 -64.00-120.00   80
 54  ω     30.00 106.00   0.50    0.05    --  127.00 -92.00-180.00  152
 55  ω     38.00 108.00   0.50    0.05    --  127.00-111.00-150.00  140
 56  ω     39.00 109.00   0.50    0.05    --  127.00-114.00-109.00  140
 57  ω     38.00 108.00   0.50    0.05    --  127.00-111.00 -60.00  140
 58  ω     12.00 108.00   0.50    0.05    --   78.39-114.00-109.00  192
 59  ω     12.00  95.00   0.50    0.05    --   29.79-114.00-109.00  166
 60  ω     38.00 108.00   0.50    0.05    --  127.00-111.00 -90.00  140
 61  ω     38.00 108.00   0.50    0.05    --  127.00-111.00-180.00  140
 62  ω     38.00 108.00   0.50    0.05    --  127.00-111.00 -30.00  140
 63  ω     38.00 108.00   0.50    0.05    --  127.00-111.00  30.00  140
 64  ω     38.00 108.00   0.50    0.05    --  127.00-111.00  60.00  140
 65  ω     38.00 108.00   0.50    0.05    --  127.00-111.00 120.00  140
 66  ω     38.00 108.00   0.50    0.05    --  127.00-111.00 150.00  140
 67  ω      9.00 108.00   0.50    0.05    --   78.39-111.00 150.00  198
 68  ω     30.00 106.00   0.50    0.05    --  127.00 -92.00  30.00  152
 69  ω     30.00 106.00   0.50    0.05    --  127.00 -92.00   0.00  152
 70  ω     30.00 106.00   0.50    0.05    --  127.00 -92.00 -30.00  152
 71  ω     30.00 106.00   0.50    0.05    --  127.00 -92.00 -60.00  152
 72  ω    -62.00  53.00   0.50    0.05    --  -29.79  57.00 -30.00  230
 73  ω    -23.00  53.00   0.50    0.05    --  -29.79  19.00 -90.00  152
 74  ω    -23.00  53.00   0.50    0.05    --  -29.79  19.00-120.00  152
 75  ω   -132.00  53.00   0.50    0.05    --  -29.79   0.00-180.00  370
 76  ω    -23.00  53.00   0.50    0.05    --  -29.79  19.00  30.00  152
 77  ω    -23.00  53.00   0.50    0.05    --  -29.79  19.00  90.00  152
 78  ω    -23.00  53.00   0.50    0.05    --  -29.79  19.00 150.00  152
 79  ω    -94.00  -5.00   0.50    0.05    --  -29.79 114.00 -18.00  178
 80  ω   -108.00  -5.00   0.50    0.05    --  -78.39 114.00 -18.00  206
 81  ω   -108.00 -26.00   0.50    0.05    -- -104.50 114.00 -18.00  164
 82  ω    -35.00  -9.00   0.50    0.05    --  -64.00 -91.00 -24.69   52
 83  ω    -36.00   5.00   0.50    0.05    --  -48.00 -86.00-137.68   82
 84  ω   -166.00 -81.00   0.50    0.05    --  -78.39-114.00-109.00  170
 85  ω   -174.00 -81.00   0.50    0.05    -- -104.50-114.00-109.00  186
 86  ω   -174.00 -51.00   0.50    0.05    --  -96.00 -71.00-168.55  246
 87  ω   -174.00 -36.00   0.50    0.05    --  -84.00 -77.00-146.96  276
 88  ω   -125.00  18.00   0.50    0.05    --  -29.79 -77.00 120.00  286
 89  ω   -172.00 -28.00   0.50    0.05    --  -76.00 -77.00  53.94  288
 90  ω   -174.00 -31.00   0.50    0.05    --  -78.39 -77.00  30.00  286
 91  ω   -174.00 -48.00   0.50    0.05    --  -96.00 -77.00  39.78  252
 92  ω   -174.00 -31.00   0.50    0.05    --  -78.39 -77.00 -30.00  286
 93  ω   -174.00 -48.00   0.50    0.05    --  -96.00 -77.00 -29.06  252
 94  ω   -174.00 -36.00   0.50    0.05    --  -84.00 -77.00 -62.84  276
 95  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00-110.17  234
 96  ω   -174.00 -52.00   0.50    0.05    -- -100.00 -77.00-167.83  244
 97  ω   -174.00 -56.00   0.50    0.05    -- -104.00 -77.00-173.61  236
 98  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00-150.00  234
 99  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00   0.00  234
100  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00  23.08  234
101  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00  60.00  234
102  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00 120.00  234
103  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00  42.91  234
104  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00 -30.00  234
105  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00 -60.00  234
106  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -77.00 -79.08  234
107  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -76.00 -95.62  234
108  ω   -174.00 -53.00   0.50    0.05    -- -100.00 -76.00-161.86  242
109  ω   -174.00 -37.00   0.50    0.05    --  -84.00 -76.00-122.52  274
110  ω   -174.00 -41.00   0.50    0.05    --  -88.00 -76.00 -88.03  266
111  ω   -174.00 -37.00   0.50    0.05    --  -84.00 -76.00  -4.24  274
112  ω   -174.00 -45.00   0.50    0.05    --  -92.00 -75.00  86.45  258
113  ω   -174.00 -37.00   0.50    0.05    --  -84.00 -75.00 147.44  274
114  ω   -174.00 -37.00   0.50    0.05    --  -84.00 -75.00 147.44  274
115  ω   -174.00 -58.00   0.50    0.05    -- -104.50 -75.00 161.92  232
116  ω   -174.00 -50.00   0.50    0.05    --  -96.00 -74.00 130.14  248
117  ω   -174.00 -57.00   0.50    0.05    -- -104.50 -76.00 141.21  234
118  ω   -174.00 -59.00   0.50    0.05    -- -104.50 -72.00  85.80  230
119  ω   -174.00 -58.00   0.50    0.05    -- -104.50 -74.00  66.25  232
120  ω   -174.00 -59.00   0.50    0.05    -- -104.50 -73.00 -23.36  230
121  ω   -174.00 -60.00   0.50    0.05    -- -104.50 -71.00-139.90  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1634503000
_diffrn_orient_matrix_UB_12      -0.0083240000
_diffrn_orient_matrix_UB_13      0.0351320000
_diffrn_orient_matrix_UB_21      -0.0829506000
_diffrn_orient_matrix_UB_22      0.0201748000
_diffrn_orient_matrix_UB_23      -0.0732978000
_diffrn_orient_matrix_UB_31      -0.0028292000
_diffrn_orient_matrix_UB_32      -0.1200894000
_diffrn_orient_matrix_UB_33      -0.0148023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                8219
_reflns_number_total             8270
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 3727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.8759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C43(H43), C13(H13), C40(H40), C37(H37), C34(H34), C29(H29),
 C50(H50), C30(H30), C46(H46), C27(H27), C9(H9), C44(H44), C12(H12), C49(H49),
 C35(H35), C28(H28), C5(H5), C4(H4), C15(H15), C2(H2), C21(H21), C48(H48),
 C22(H22), C10(H10), C3(H3), C41(H41), C25(H25), C42(H42), C47(H47), C17(H17),
 C23(H23), C19(H19), C16(H16), C24(H24), C18(H18)
;
_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
S2 S 0.87700(7) 0.81051(5) 0.47924(3) 0.01899(13) Uani 1 1 d . . . . .
S1 S 0.34460(7) 0.34851(5) 0.04793(3) 0.02160(14) Uani 1 1 d . . . . .
F2 F 0.4221(2) 0.33526(14) 0.29766(9) 0.0307(4) Uani 1 1 d . . . . .
F1 F -0.0645(2) -0.15226(15) 0.20901(10) 0.0366(4) Uani 1 1 d . . . . .
N2 N 0.2592(3) 0.25096(19) 0.08275(12) 0.0231(5) Uani 1 1 d . . . . .
N6 N 0.9868(3) 0.65124(19) 0.36640(11) 0.0209(4) Uani 1 1 d . . . . .
N5 N 0.7782(3) 0.72090(19) 0.44010(12) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.8037(3) 0.92049(19) 0.48668(12) 0.0224(5) Uani 1 1 d . . . . .
N3 N 0.4906(3) 0.1617(2) 0.13227(12) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.3105(3) 0.37634(19) -0.03011(12) 0.0251(5) Uani 1 1 d . . . . .
C38 C 0.5904(3) 0.5495(2) 0.40321(14) 0.0219(5) Uani 1 1 d . . . . .
H38 H 0.566826 0.590679 0.444253 0.026 Uiso 1 1 calc R U . . .
C31 C 1.0961(3) 0.7265(2) 0.39060(13) 0.0188(5) Uani 1 1 d . . . . .
C33 C 0.7297(3) 0.5698(2) 0.36592(13) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.2332(3) 0.0830(2) 0.14021(14) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.5919(3) 0.2409(2) 0.10971(14) 0.0224(5) Uani 1 1 d . . . . .
C32 C 0.8430(3) 0.6535(2) 0.39126(13) 0.0185(5) Uani 1 1 d . . . . .
C36 C 0.5231(3) 0.4128(2) 0.32028(15) 0.0237(5) Uani 1 1 d . . . . .
C43 C 0.6947(4) 1.0187(2) 0.30186(15) 0.0287(6) Uani 1 1 d . . . . .
H43 H 0.693900 0.996614 0.253157 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3388(3) 0.1706(2) 0.11701(13) 0.0208(5) Uani 1 1 d . . . . .
C26 C 1.0658(3) 0.8059(2) 0.44156(13) 0.0199(5) Uani 1 1 d . . . . .
C13 C 0.0914(3) 0.0617(2) 0.10233(15) 0.0251(5) Uani 1 1 d . . . . .
H13 H 0.063000 0.102517 0.061196 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7543(3) 0.9827(2) 0.42705(14) 0.0213(5) Uani 1 1 d . . . . .
C40 C 0.7019(3) 1.0845(2) 0.44378(15) 0.0259(6) Uani 1 1 d . . . . .
H40 H 0.705454 1.107891 0.492202 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4859(3) 0.4699(2) 0.38086(15) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.392045 0.455234 0.406414 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9046(3) 0.7709(2) 0.56959(13) 0.0217(5) Uani 1 1 d . . . . .
C34 C 0.7621(3) 0.5095(2) 0.30518(14) 0.0229(5) Uani 1 1 d . . . . .
H34 H 0.856374 0.522625 0.279577 0.027 Uiso 1 1 calc R U . . .
C29 C 1.3677(3) 0.7924(2) 0.38784(14) 0.0240(5) Uani 1 1 d . . . . .
H29 H 1.471756 0.787532 0.369406 0.029 Uiso 1 1 calc R U . . .
C50 C 0.9389(3) 0.8439(2) 0.62362(13) 0.0235(5) Uani 1 1 d . . . . .
H50 H 0.943178 0.917670 0.613783 0.028 Uiso 1 1 calc R U . . .
C30 C 1.2517(3) 0.7222(2) 0.36429(14) 0.0224(5) Uani 1 1 d . . . . .
H30 H 1.277308 0.670090 0.329693 0.027 Uiso 1 1 calc R U . . .
C46 C 0.8992(4) 0.6629(2) 0.58226(15) 0.0297(6) Uani 1 1 d . . . . .
H46 H 0.876966 0.614886 0.544108 0.036 Uiso 1 1 calc R U . . .
C27 C 1.1828(3) 0.8771(2) 0.46525(15) 0.0253(6) Uani 1 1 d . . . . .
H27 H 1.158433 0.929830 0.499627 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2734(3) 0.0229(2) 0.20072(15) 0.0258(6) Uani 1 1 d . . . . .
H9 H 0.370472 0.036499 0.226253 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2712(3) 0.4632(2) 0.09192(16) 0.0254(6) Uani 1 1 d . . . . .
C44 C 0.7507(3) 0.9502(2) 0.35493(14) 0.0245(5) Uani 1 1 d . . . . .
H44 H 0.786448 0.881317 0.342545 0.029 Uiso 1 1 calc R U . . .
C12 C -0.0091(4) -0.0196(2) 0.12466(16) 0.0285(6) Uani 1 1 d . . . . .
H12 H -0.104279 -0.036062 0.098512 0.034 Uiso 1 1 calc R U . . .
C49 C 0.9669(3) 0.8049(3) 0.69280(14) 0.0261(5) Uani 1 1 d . . . . .
H49 H 0.990786 0.852751 0.730900 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6585(3) 0.4309(2) 0.28189(15) 0.0255(6) Uani 1 1 d . . . . .
H35 H 0.680202 0.390326 0.240366 0.031 Uiso 1 1 calc R U . . .
C28 C 1.3341(3) 0.8706(2) 0.43846(15) 0.0273(6) Uani 1 1 d . . . . .
H28 H 1.414587 0.918639 0.454234 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7560(3) 0.2299(3) 0.12569(16) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.792143 0.170361 0.152604 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8647(3) 0.3033(3) 0.10325(16) 0.0316(6) Uani 1 1 d . . . . .
H4 H 0.974363 0.293728 0.114997 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5470(3) 0.3319(2) 0.07065(14) 0.0226(5) Uani 1 1 d . . . . .
C15 C 0.4464(4) 0.3517(3) -0.13921(17) 0.0384(7) Uani 1 1 d . . . . .
H15 H 0.476799 0.424016 -0.135957 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0342(4) -0.0748(2) 0.18562(17) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.6567(3) 0.4062(3) 0.04638(16) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.622111 0.465419 0.018678 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2373(3) 0.4523(3) 0.16407(15) 0.0274(6) Uani 1 1 d . . . . .
H21 H 0.257490 0.387446 0.188433 0.033 Uiso 1 1 calc R U . . .
C48 C 0.9600(4) 0.6970(3) 0.70648(15) 0.0296(6) Uani 1 1 d . . . . .
H48 H 0.978260 0.671465 0.753905 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1735(4) 0.5380(3) 0.19984(17) 0.0331(7) Uani 1 1 d . . . . .
H22 H 0.149367 0.531762 0.249144 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1735(4) -0.0561(2) 0.22386(16) 0.0291(6) Uani 1 1 d . . . . .
H10 H 0.200362 -0.096784 0.265296 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8163(4) 0.3921(3) 0.06336(18) 0.0329(7) Uani 1 1 d . . . . .
H3 H 0.892555 0.442210 0.048046 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6445(4) 1.1517(3) 0.39018(16) 0.0311(6) Uani 1 1 d . . . . .
H41 H 0.608127 1.220498 0.402283 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2471(4) 0.5570(3) 0.05563(17) 0.0342(7) Uani 1 1 d . . . . .
H25 H 0.274000 0.563343 0.006633 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6398(4) 1.1192(3) 0.31902(16) 0.0318(6) Uani 1 1 d . . . . .
H42 H 0.599473 1.165041 0.282512 0.038 Uiso 1 1 calc R U . . .
C47 C 0.9266(4) 0.6260(3) 0.65128(17) 0.0339(7) Uani 1 1 d . . . . .
H47 H 0.922615 0.552167 0.660894 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3618(3) 0.3059(3) -0.08508(13) 0.0253(5) Uani 1 1 d . . . . .
C17 C 0.4470(4) 0.1864(3) -0.20342(16) 0.0333(7) Uani 1 1 d . . . . .
H17 H 0.478289 0.145246 -0.243313 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1449(4) 0.6319(3) 0.1647(2) 0.0423(8) Uani 1 1 d . . . . .
H23 H 0.099423 0.689802 0.189464 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3174(5) 0.2008(3) -0.08992(17) 0.0398(8) Uani 1 1 d . . . . .
H19 H 0.257951 0.169128 -0.052944 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4873(4) 0.2922(3) -0.19845(18) 0.0433(9) Uani 1 1 d . . . . .
H16 H 0.543770 0.324696 -0.236088 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1829(5) 0.6423(3) 0.0920(2) 0.0446(8) Uani 1 1 d . . . . .
H24 H 0.164577 0.707614 0.067795 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3604(5) 0.1415(3) -0.14922(17) 0.0430(8) Uani 1 1 d . . . . .
H18 H 0.329686 0.069226 -0.152540 0.052 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
S2 N5 1.572(2) . ?
S2 N4 1.527(2) . ?
S2 C26 1.753(2) . ?
S2 C45 1.767(3) . ?
S1 N2 1.574(2) . ?
S1 N1 1.518(2) . ?
S1 C20 1.782(3) . ?
S1 C1 1.756(3) . ?
F2 C36 1.356(3) . ?
F1 C11 1.361(3) . ?
N2 C7 1.366(3) . ?
N6 C31 1.389(3) . ?
N6 C32 1.306(3) . ?
N5 C32 1.370(3) . ?
N4 C39 1.415(3) . ?
N3 C6 1.386(4) . ?
N3 C7 1.305(3) . ?
N1 C14 1.432(3) . ?
C38 H38 0.9500 . ?
C38 C33 1.401(4) . ?
C38 C37 1.392(4) . ?
C31 C26 1.409(4) . ?
C31 C30 1.410(4) . ?
C33 C32 1.491(4) . ?
C33 C34 1.397(4) . ?
C8 C7 1.488(4) . ?
C8 C13 1.397(4) . ?
C8 C9 1.395(4) . ?
C6 C5 1.410(4) . ?
C6 C1 1.407(4) . ?
C36 C37 1.383(4) . ?
C36 C35 1.379(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(4) . ?
C43 C42 1.390(5) . ?
C26 C27 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(4) . ?
C39 C40 1.396(4) . ?
C39 C44 1.406(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C37 H37 0.9500 . ?
C45 C50 1.391(4) . ?
C45 C46 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C29 C28 1.399(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.395(4) . ?
C30 H30 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.377(5) . ?
C44 H44 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.388(5) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.374(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(5) . ?
C1 C2 1.398(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(4) . ?
C15 C16 1.386(5) . ?
C11 C10 1.376(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(5) . ?
C42 H42 0.9500 . ?
C47 H47 0.9500 . ?
C14 C19 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(5) . ?
C17 C18 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(5) . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 S2 C26 105.26(13) . . ?
N5 S2 C45 107.12(13) . . ?
N4 S2 N5 119.10(13) . . ?
N4 S2 C26 116.01(13) . . ?
N4 S2 C45 102.39(13) . . ?
C26 S2 C45 105.90(12) . . ?
N2 S1 C20 106.20(13) . . ?
N2 S1 C1 104.86(13) . . ?
N1 S1 N2 119.98(13) . . ?
N1 S1 C20 101.20(13) . . ?
N1 S1 C1 114.70(13) . . ?
C1 S1 C20 109.28(13) . . ?
C7 N2 S1 123.47(19) . . ?
C32 N6 C31 118.7(2) . . ?
C32 N5 S2 122.77(19) . . ?
C39 N4 S2 122.98(19) . . ?
C7 N3 C6 118.5(2) . . ?
C14 N1 S1 119.3(2) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C33 120.8(2) . . ?
N6 C31 C26 125.2(2) . . ?
N6 C31 C30 118.2(2) . . ?
C26 C31 C30 116.5(2) . . ?
C38 C33 C32 120.5(2) . . ?
C34 C33 C38 119.0(2) . . ?
C34 C33 C32 120.5(2) . . ?
C13 C8 C7 120.3(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 C13 119.4(3) . . ?
N3 C6 C5 118.1(3) . . ?
N3 C6 C1 126.0(2) . . ?
C1 C6 C5 116.0(3) . . ?
N6 C32 N5 129.5(2) . . ?
N6 C32 C33 117.5(2) . . ?
N5 C32 C33 112.9(2) . . ?
F2 C36 C37 118.5(2) . . ?
F2 C36 C35 118.5(2) . . ?
C35 C36 C37 123.0(3) . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C42 120.9(3) . . ?
C42 C43 H43 119.6 . . ?
N2 C7 C8 113.5(2) . . ?
N3 C7 N2 129.1(3) . . ?
N3 C7 C8 117.4(2) . . ?
C31 C26 S2 118.3(2) . . ?
C27 C26 S2 119.3(2) . . ?
C27 C26 C31 122.3(2) . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C40 C39 N4 115.0(2) . . ?
C40 C39 C44 118.9(3) . . ?
C44 C39 N4 126.1(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C38 C37 H37 121.1 . . ?
C36 C37 C38 117.9(3) . . ?
C36 C37 H37 121.1 . . ?
C50 C45 S2 121.6(2) . . ?
C46 C45 S2 115.9(2) . . ?
C46 C45 C50 122.4(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C45 C50 H50 121.2 . . ?
C45 C50 C49 117.6(3) . . ?
C49 C50 H50 121.2 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30 119.4 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H46 120.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C21 C20 S1 116.6(2) . . ?
C25 C20 S1 121.4(2) . . ?
C25 C20 C21 122.0(3) . . ?
C43 C44 C39 119.9(3) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 H12 121.0 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C6 C1 S1 117.9(2) . . ?
C2 C1 S1 119.0(2) . . ?
C2 C1 C6 123.0(2) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
F1 C11 C12 118.6(3) . . ?
F1 C11 C10 118.3(3) . . ?
C12 C11 C10 123.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 H21 120.6 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C20 C25 H25 120.6 . . ?
C20 C25 C24 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C43 C42 H42 120.4 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C15 C14 N1 115.8(3) . . ?
C15 C14 C19 119.9(3) . . ?
C19 C14 N1 123.9(3) . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C14 C19 H19 120.2 . . ?
C14 C19 C18 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?

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
S2 N5 C32 N6 -2.7(4) . . . . ?
S2 N5 C32 C33 175.27(18) . . . . ?
S2 N4 C39 C40 -175.1(2) . . . . ?
S2 N4 C39 C44 6.5(4) . . . . ?
S2 C26 C27 C28 176.8(2) . . . . ?
S2 C45 C50 C49 -176.8(2) . . . . ?
S2 C45 C46 C47 177.3(2) . . . . ?
S1 N2 C7 N3 5.7(4) . . . . ?
S1 N2 C7 C8 -175.27(19) . . . . ?
S1 N1 C14 C15 -129.4(3) . . . . ?
S1 N1 C14 C19 57.5(4) . . . . ?
S1 C20 C21 C22 -177.3(2) . . . . ?
S1 C20 C25 C24 177.1(3) . . . . ?
S1 C1 C2 C3 -179.0(2) . . . . ?
F2 C36 C37 C38 -179.7(2) . . . . ?
F2 C36 C35 C34 -179.6(2) . . . . ?
F1 C11 C10 C9 -179.5(3) . . . . ?
N2 S1 N1 C14 -67.7(3) . . . . ?
N2 S1 C20 C21 34.4(2) . . . . ?
N2 S1 C20 C25 -144.6(3) . . . . ?
N2 S1 C1 C6 2.2(2) . . . . ?
N2 S1 C1 C2 179.1(2) . . . . ?
N6 C31 C26 S2 1.0(4) . . . . ?
N6 C31 C26 C27 177.9(3) . . . . ?
N6 C31 C30 C29 -177.9(2) . . . . ?
N5 S2 N4 C39 -59.6(3) . . . . ?
N5 S2 C26 C31 -3.2(2) . . . . ?
N5 S2 C26 C27 179.8(2) . . . . ?
N5 S2 C45 C50 -158.3(2) . . . . ?
N5 S2 C45 C46 25.3(3) . . . . ?
N4 S2 N5 C32 136.2(2) . . . . ?
N4 S2 C26 C31 -137.2(2) . . . . ?
N4 S2 C26 C27 45.8(3) . . . . ?
N4 S2 C45 C50 -32.3(3) . . . . ?
N4 S2 C45 C46 151.4(2) . . . . ?
N4 C39 C40 C41 -177.4(3) . . . . ?
N4 C39 C44 C43 178.0(3) . . . . ?
N3 C6 C5 C4 177.9(3) . . . . ?
N3 C6 C1 S1 0.1(4) . . . . ?
N3 C6 C1 C2 -176.6(3) . . . . ?
N1 S1 N2 C7 125.9(2) . . . . ?
N1 S1 C20 C21 160.4(2) . . . . ?
N1 S1 C20 C25 -18.6(3) . . . . ?
N1 S1 C1 C6 -131.5(2) . . . . ?
N1 S1 C1 C2 45.4(3) . . . . ?
N1 C14 C19 C18 173.6(3) . . . . ?
C38 C33 C32 N6 163.1(2) . . . . ?
C38 C33 C32 N5 -15.2(3) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
C31 N6 C32 N5 -0.3(4) . . . . ?
C31 N6 C32 C33 -178.2(2) . . . . ?
C31 C26 C27 C28 -0.1(4) . . . . ?
C33 C38 C37 C36 -0.9(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C8 C13 C12 C11 1.8(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C6 N3 C7 N2 -2.5(4) . . . . ?
C6 N3 C7 C8 178.4(2) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C6 C1 C2 C3 -2.3(4) . . . . ?
C32 N6 C31 C26 1.0(4) . . . . ?
C32 N6 C31 C30 179.0(2) . . . . ?
C32 C33 C34 C35 179.2(2) . . . . ?
C7 N3 C6 C5 -179.2(2) . . . . ?
C7 N3 C6 C1 -0.4(4) . . . . ?
C7 C8 C13 C12 -179.1(3) . . . . ?
C7 C8 C9 C10 177.9(3) . . . . ?
C26 S2 N5 C32 4.0(3) . . . . ?
C26 S2 N4 C39 67.8(2) . . . . ?
C26 S2 C45 C50 89.7(2) . . . . ?
C26 S2 C45 C46 -86.7(2) . . . . ?
C26 C31 C30 C29 0.3(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C13 C8 C7 N2 28.4(3) . . . . ?
C13 C8 C7 N3 -152.4(3) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
C13 C12 C11 F1 178.3(2) . . . . ?
C13 C12 C11 C10 -2.3(5) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C37 C38 C33 C32 -178.5(2) . . . . ?
C37 C38 C33 C34 0.7(4) . . . . ?
C37 C36 C35 C34 0.2(4) . . . . ?
C45 S2 N5 C32 -108.4(2) . . . . ?
C45 S2 N4 C39 -177.4(2) . . . . ?
C45 S2 C26 C31 110.0(2) . . . . ?
C45 S2 C26 C27 -67.0(2) . . . . ?
C45 C50 C49 C48 -0.1(4) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C34 C33 C32 N6 -16.1(4) . . . . ?
C34 C33 C32 N5 165.6(2) . . . . ?
C50 C45 C46 C47 0.9(5) . . . . ?
C50 C49 C48 C47 0.6(5) . . . . ?
C30 C31 C26 S2 -176.9(2) . . . . ?
C30 C31 C26 C27 0.0(4) . . . . ?
C30 C29 C28 C27 0.2(4) . . . . ?
C46 C45 C50 C49 -0.7(4) . . . . ?
C9 C8 C7 N2 -150.3(3) . . . . ?
C9 C8 C7 N3 28.9(4) . . . . ?
C9 C8 C13 C12 -0.3(4) . . . . ?
C20 S1 N2 C7 -120.4(2) . . . . ?
C20 S1 N1 C14 176.0(2) . . . . ?
C20 S1 C1 C6 115.7(2) . . . . ?
C20 S1 C1 C2 -67.4(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C25 C24 C23 0.5(5) . . . . ?
C44 C43 C42 C41 1.4(5) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C12 C11 C10 C9 1.1(5) . . . . ?
C49 C48 C47 C46 -0.3(5) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C5 C6 C1 S1 178.9(2) . . . . ?
C5 C6 C1 C2 2.2(4) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C1 S1 N2 C7 -4.8(3) . . . . ?
C1 S1 N1 C14 58.5(3) . . . . ?
C1 S1 C20 C21 -78.2(2) . . . . ?
C1 S1 C20 C25 102.8(3) . . . . ?
C1 C6 C5 C4 -1.0(4) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C15 C14 C19 C18 0.7(5) . . . . ?
C21 C20 C25 C24 -1.8(5) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C25 C20 C21 C22 1.7(4) . . . . ?
C42 C43 C44 C39 -0.9(4) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C14 C19 C18 C17 0.1(6) . . . . ?
C16 C15 C14 N1 -173.5(3) . . . . ?
C16 C15 C14 C19 -0.1(5) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C18 C17 C16 C15 2.1(6) . . . . ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.765
