# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_jl22002_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2310270'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KUMAR MAJHI'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 F N O3 S'
_chemical_formula_sum            'C30 H24 F N O3 S'
_chemical_formula_weight         497.56
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 F1 N1 O3 S1'
_chemical_oxdiff_usercomment     '@ 120 K KvR_PE_1'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.40710(10)
_cell_length_b                   15.89600(10)
_cell_length_c                   21.0437(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2477.75(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17149
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.8360
_cell_measurement_theta_min      5.0430
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_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 1 0.0601
0 -1 -1 0.0318
-2 -1 2 0.0740
2 1 -2 0.0843
2 2 -1 0.0870
0 1 -1 0.0405
0 -1 1 0.0478
-2 0 -1 0.0792
2 0 1 0.0843
-2 2 1 0.0788

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Slow diffusion from a concentrated diethyl ether solution at room temperature.'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.088
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
0.0000 1.0000 1.0000 -0.1193 -0.0017 -0.0224
-0.0000 -1.0000 -1.0000 0.1193 0.0017 0.0224
-2.0000 -1.0000 2.0000 -0.0946 0.0210 0.4409
2.0000 1.0000 -2.0000 0.0946 -0.0210 -0.4409
2.0000 2.0000 -0.9999 -0.0247 -0.0227 -0.4634
0.0000 1.0000 -1.0000 -0.0237 -0.1102 -0.0455
-0.0000 -1.0000 1.0000 0.0237 0.1102 0.0455
-2.0000 0.0000 -1.0000 -0.0227 -0.1976 0.3724
2.0000 -0.0000 1.0000 0.0227 0.1976 -0.3724
-2.0000 2.0000 1.0000 -0.2614 -0.2009 0.3275

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.972
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -49.00   1.00    2.00    --  -41.67-165.00 119.00   70
  2  ω    -65.00  33.00   1.00    2.00    --  -41.67  30.00 144.00   98
  3  ω     36.00 135.00   1.00    8.00    --  111.00 -30.00 -16.00   99
  4  ω     31.00 106.00   1.00    8.00    --  111.00 -96.00 163.00   75
  5  ω    104.00 178.00   1.00    8.00    --  111.00  96.00 -87.00   74
  6  ω     50.00 139.00   1.00    8.00    --  111.00-165.00 119.00   89
  7  ω     10.00  42.00   1.00    2.00    --   41.67  79.00  -6.55   32
  8  ω     10.00  42.00   1.00    2.00    --   41.67  79.00 175.37   32
  9  ω      9.00  42.00   1.00    2.00    --   41.67  81.00  94.01   33
 10  ω      9.00  42.00   1.00    2.00    --   41.67  81.00  59.65   33
 11  ω     30.00 107.00   1.00    8.00    --  111.00 -94.00   0.00   77
 12  ω     30.00 107.00   1.00    8.00    --  111.00 -94.00 120.00   77
 13  ω     67.00  94.00   1.00    8.00    --  111.00  15.00 -90.00   27
 14  ω     70.00 106.00   1.00    8.00    --  111.00 -94.00-180.00   36
 15  ω    119.00 146.00   1.00    8.00    --  111.00  15.00 -90.00   27
 16  ω    129.00 156.00   1.00    8.00    --  111.00 125.00  30.00   27
 17  ω     75.00 137.00   1.00    8.00    --  111.00 -61.00  60.00   62
 18  ω     91.00 178.00   1.00    8.00    --  111.00  56.00 129.09   87
 19  ω     93.00 152.00   1.00    8.00    --  111.00  70.00   8.72   59
 20  ω     55.00  97.00   1.00    8.00    --  111.00-125.00 -90.00   42
 21  ω    128.00 155.00   1.00    8.00    --  111.00 125.00   0.00   27
 22  ω     61.00 100.00   1.00    8.00    --  111.00 -30.00 150.00   39
 23  ω     55.00 102.00   1.00    8.00    --  111.00 -94.00 -60.00   47
 24  ω    139.00 171.00   1.00    8.00    --  111.00  45.00   0.00   32
 25  ω    117.00 178.00   1.00    8.00    --  111.00  30.00-180.00   61
 26  ω     37.00  71.00   1.00    8.00    --  111.00 -30.00-150.00   34
 27  ω     91.00 118.00   1.00    8.00    --  111.00 -30.00-150.00   27
 28  ω     97.00 178.00   1.00    8.00    --  111.00  45.00-150.00   81
 29  ω    105.00 137.00   1.00    8.00    --  111.00  77.00 -60.00   32
 30  ω     71.00  98.00   1.00    8.00    --  111.00 -77.00-150.00   27
 31  ω     42.00 117.00   1.00    8.00    --  111.00 -45.00 150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352572000
_diffrn_orient_matrix_UB_12      -0.0715271000
_diffrn_orient_matrix_UB_13      -0.0478071000
_diffrn_orient_matrix_UB_21      0.0716831000
_diffrn_orient_matrix_UB_22      -0.0559120000
_diffrn_orient_matrix_UB_23      0.0542483000
_diffrn_orient_matrix_UB_31      -0.1919629000
_diffrn_orient_matrix_UB_32      -0.0339576000
_diffrn_orient_matrix_UB_33      0.0115137000
_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         0.749
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4987
_reflns_number_total             5159
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     76.55
_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 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 2079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(9)
_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     326
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0446
_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)+(0.0908P)²+0.1472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C30(H30), C25(H25), C13(H13), C16(H16), C29(H29), C17(H17), C11(H11),
 C26(H26), C8(H8), C7(H7), C14(H14), C15(H15), C19(H19), C10(H10), C23(H23),
 C22(H22), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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 0.63374(7) 0.42620(4) 0.34299(3) 0.01991(17) Uani 1 1 d . . . . .
F1 F 0.0043(3) 0.37638(16) 0.13595(8) 0.0467(5) Uani 1 1 d . . . . .
O3 O 0.6333(3) 0.33954(12) 0.32219(9) 0.0287(4) Uani 1 1 d . . . . .
O1 O 0.0597(3) 0.53675(13) 0.51113(9) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.7942(3) 0.45657(16) 0.37512(9) 0.0316(4) Uani 1 1 d . . . . .
N1 N 0.1497(3) 0.47655(14) 0.41917(10) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.036483 0.465951 0.409370 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5768(3) 0.45262(15) 0.21696(11) 0.0211(5) Uani 1 1 d . . . . .
H30 H 0.592035 0.393603 0.212265 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4557(3) 0.44685(14) 0.39583(11) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.5029(3) 0.46511(14) 0.46466(10) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.630427 0.485659 0.465803 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5759(4) 0.57695(16) 0.28414(12) 0.0225(5) Uani 1 1 d . . . . .
H25 H 0.593156 0.602285 0.324578 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3993(3) 0.31532(15) 0.49257(11) 0.0200(5) Uani 1 1 d . . . . .
H13 H 0.341644 0.310868 0.452382 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2123(3) 0.43109(17) 0.31186(11) 0.0194(5) Uani 1 1 d . . . . .
C1 C 0.1834(4) 0.51719(16) 0.47566(11) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.2821(3) 0.45106(15) 0.37652(11) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.5948(3) 0.49001(15) 0.27630(12) 0.0188(4) Uani 1 1 d . . . . .
C16 C 0.5670(4) 0.32684(16) 0.60990(12) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.625381 0.331018 0.649979 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0740(4) 0.3945(2) 0.19438(13) 0.0321(6) Uani 1 1 d . . . . .
C29 C 0.5362(3) 0.50240(16) 0.16445(11) 0.0219(5) Uani 1 1 d . . . . .
H29 H 0.527178 0.477302 0.123601 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4904(3) 0.38880(14) 0.50811(11) 0.0173(4) Uani 1 1 d . . . . .
C17 C 0.5750(3) 0.39389(15) 0.56746(11) 0.0199(5) Uani 1 1 d . . . . .
H17 H 0.638443 0.443580 0.578885 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2263(4) 0.34957(17) 0.28758(13) 0.0250(5) Uani 1 1 d . . . . .
H11 H 0.285003 0.307012 0.311630 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5313(4) 0.62565(15) 0.23123(13) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.515956 0.684644 0.236005 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5086(3) 0.58901(15) 0.17118(12) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.0571(4) 0.4758(2) 0.21646(13) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.000413 0.518169 0.191622 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4339(4) 0.62112(15) 0.45746(12) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.3800(3) 0.53782(14) 0.48815(11) 0.0206(5) Uani 1 1 d . . . . .
H2 H 0.396645 0.543417 0.535124 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1264(4) 0.49357(17) 0.27662(12) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.115022 0.548651 0.293676 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3908(3) 0.24805(15) 0.53481(12) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.328101 0.198213 0.523222 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4740(3) 0.25362(16) 0.59400(12) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.467345 0.208103 0.623154 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6090(5) 0.65095(17) 0.46726(14) 0.0330(6) Uani 1 1 d . . . . .
H19 H 0.690915 0.619213 0.492394 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1544(4) 0.33066(19) 0.22811(13) 0.0305(6) Uani 1 1 d . . . . .
H10 H 0.160713 0.275233 0.211369 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3154(5) 0.66882(18) 0.42043(14) 0.0329(6) Uani 1 1 d . . . . .
H23 H 0.195970 0.649357 0.413120 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4515(4) 0.64071(17) 0.11496(14) 0.0295(6) Uani 1 1 d . . . . .
H28A H 0.525152 0.625524 0.078016 0.044 Uiso 1 1 calc R U . . .
H28B H 0.467968 0.700539 0.124570 0.044 Uiso 1 1 calc R U . . .
H28C H 0.324001 0.629806 0.105581 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3722(5) 0.74501(19) 0.39413(16) 0.0400(7) Uani 1 1 d . . . . .
H22 H 0.290422 0.777326 0.369346 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6650(6) 0.7272(2) 0.44039(16) 0.0419(8) Uani 1 1 d . . . . .
H20 H 0.784475 0.747010 0.447217 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5454(6) 0.77378(18) 0.40376(16) 0.0423(8) Uani 1 1 d . . . . .
H21 H 0.583031 0.825454 0.385347 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.445(2) . ?
S1 O2 1.450(2) . ?
S1 C4 1.756(2) . ?
S1 C24 1.755(2) . ?
F1 C9 1.364(3) . ?
O1 C1 1.222(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.376(3) . ?
N1 C5 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C24 1.389(3) . ?
C30 C29 1.392(3) . ?
C4 C3 1.518(3) . ?
C4 C5 1.350(3) . ?
C3 H3 1.0000 . ?
C3 C12 1.522(3) . ?
C3 C2 1.552(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.399(3) . ?
C25 C26 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C13 C14 1.392(3) . ?
C6 C5 1.490(3) . ?
C6 C11 1.397(4) . ?
C6 C7 1.393(4) . ?
C1 C2 1.516(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C16 C15 1.393(4) . ?
C9 C8 1.380(5) . ?
C9 C10 1.374(5) . ?
C29 H29 0.9500 . ?
C29 C27 1.399(3) . ?
C12 C17 1.400(3) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(4) . ?
C27 C28 1.501(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(4) . ?
C18 C2 1.526(3) . ?
C18 C19 1.396(4) . ?
C18 C23 1.397(4) . ?
C2 H2 1.0000 . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.401(4) . ?
C10 H10 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.396(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(6) . ?
C21 H21 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
O3 S1 O2 117.41(13) . . ?
O3 S1 C4 111.61(12) . . ?
O3 S1 C24 107.95(11) . . ?
O2 S1 C4 104.97(12) . . ?
O2 S1 C24 108.36(13) . . ?
C24 S1 C4 105.94(11) . . ?
C1 N1 H1 117.7 . . ?
C1 N1 C5 124.5(2) . . ?
C5 N1 H1 117.7 . . ?
C24 C30 H30 120.3 . . ?
C24 C30 C29 119.4(2) . . ?
C29 C30 H30 120.3 . . ?
C3 C4 S1 117.83(17) . . ?
C5 C4 S1 122.28(19) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C12 114.01(19) . . ?
C4 C3 C2 108.14(19) . . ?
C12 C3 H3 107.6 . . ?
C12 C3 C2 111.52(19) . . ?
C2 C3 H3 107.6 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C26 C25 C24 118.5(2) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C11 C6 C5 120.4(2) . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 C11 120.0(2) . . ?
O1 C1 N1 120.7(2) . . ?
O1 C1 C2 124.0(2) . . ?
N1 C1 C2 115.2(2) . . ?
N1 C5 C6 114.0(2) . . ?
C4 C5 N1 119.5(2) . . ?
C4 C5 C6 126.5(2) . . ?
C30 C24 S1 119.15(18) . . ?
C30 C24 C25 121.3(2) . . ?
C25 C24 S1 119.5(2) . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
F1 C9 C8 117.8(3) . . ?
F1 C9 C10 118.3(3) . . ?
C10 C9 C8 123.9(2) . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C27 120.7(2) . . ?
C27 C29 H29 119.6 . . ?
C13 C12 C3 124.0(2) . . ?
C13 C12 C17 118.5(2) . . ?
C17 C12 C3 117.6(2) . . ?
C16 C17 C12 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C29 C27 C26 118.9(2) . . ?
C29 C27 C28 120.0(2) . . ?
C26 C27 C28 121.1(2) . . ?
C9 C8 H8 121.3 . . ?
C9 C8 C7 117.5(3) . . ?
C7 C8 H8 121.3 . . ?
C19 C18 C2 118.3(2) . . ?
C19 C18 C23 118.8(3) . . ?
C23 C18 C2 122.9(3) . . ?
C3 C2 H2 108.0 . . ?
C1 C2 C3 110.29(19) . . ?
C1 C2 C18 111.4(2) . . ?
C1 C2 H2 108.0 . . ?
C18 C2 C3 111.0(2) . . ?
C18 C2 H2 108.0 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?

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 C4 C3 C12 -96.2(2) . . . . ?
S1 C4 C3 C2 139.19(17) . . . . ?
S1 C4 C5 N1 -173.07(17) . . . . ?
S1 C4 C5 C6 6.6(4) . . . . ?
F1 C9 C8 C7 179.1(3) . . . . ?
F1 C9 C10 C11 179.6(3) . . . . ?
O3 S1 C4 C3 111.38(18) . . . . ?
O3 S1 C4 C5 -72.0(2) . . . . ?
O3 S1 C24 C30 -2.2(2) . . . . ?
O3 S1 C24 C25 175.5(2) . . . . ?
O1 C1 C2 C3 144.1(2) . . . . ?
O1 C1 C2 C18 -92.2(3) . . . . ?
O2 S1 C4 C3 -16.8(2) . . . . ?
O2 S1 C4 C5 159.8(2) . . . . ?
O2 S1 C24 C30 126.0(2) . . . . ?
O2 S1 C24 C25 -56.4(2) . . . . ?
N1 C1 C2 C3 -38.3(3) . . . . ?
N1 C1 C2 C18 85.5(3) . . . . ?
C30 C29 C27 C26 3.1(4) . . . . ?
C30 C29 C27 C28 -175.5(2) . . . . ?
C4 S1 C24 C30 -121.9(2) . . . . ?
C4 S1 C24 C25 55.8(2) . . . . ?
C4 C3 C12 C13 -16.9(3) . . . . ?
C4 C3 C12 C17 163.7(2) . . . . ?
C4 C3 C2 C1 53.0(2) . . . . ?
C4 C3 C2 C18 -71.0(2) . . . . ?
C3 C4 C5 N1 3.5(3) . . . . ?
C3 C4 C5 C6 -176.8(2) . . . . ?
C3 C12 C17 C16 179.2(2) . . . . ?
C25 C26 C27 C29 -1.7(4) . . . . ?
C25 C26 C27 C28 176.9(2) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C6 C11 C10 C9 1.3(4) . . . . ?
C1 N1 C5 C4 16.3(4) . . . . ?
C1 N1 C5 C6 -163.5(2) . . . . ?
C5 N1 C1 O1 -179.1(2) . . . . ?
C5 N1 C1 C2 3.2(3) . . . . ?
C5 C4 C3 C12 87.1(3) . . . . ?
C5 C4 C3 C2 -37.5(3) . . . . ?
C5 C6 C11 C10 177.5(2) . . . . ?
C5 C6 C7 C8 -178.8(2) . . . . ?
C24 S1 C4 C3 -131.36(18) . . . . ?
C24 S1 C4 C5 45.2(2) . . . . ?
C24 C30 C29 C27 -1.8(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C9 C8 C7 C6 1.3(4) . . . . ?
C29 C30 C24 S1 176.55(19) . . . . ?
C29 C30 C24 C25 -1.1(4) . . . . ?
C12 C3 C2 C1 -73.1(2) . . . . ?
C12 C3 C2 C18 162.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C17 C16 C15 C14 0.7(4) . . . . ?
C11 C6 C5 N1 -116.6(2) . . . . ?
C11 C6 C5 C4 63.6(3) . . . . ?
C11 C6 C7 C8 -1.3(4) . . . . ?
C26 C25 C24 S1 -175.1(2) . . . . ?
C26 C25 C24 C30 2.5(4) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C23 C22 C21 0.6(5) . . . . ?
C2 C3 C12 C13 105.9(3) . . . . ?
C2 C3 C12 C17 -73.5(3) . . . . ?
C2 C18 C19 C20 -179.7(3) . . . . ?
C2 C18 C23 C22 179.3(3) . . . . ?
C7 C6 C5 N1 60.9(3) . . . . ?
C7 C6 C5 C4 -118.8(3) . . . . ?
C7 C6 C11 C10 -0.1(4) . . . . ?
C14 C13 C12 C3 -179.1(2) . . . . ?
C14 C13 C12 C17 0.3(4) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C19 C18 C2 C3 -59.7(3) . . . . ?
C19 C18 C2 C1 177.0(2) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C10 C9 C8 C7 0.1(5) . . . . ?
C23 C18 C2 C3 120.7(3) . . . . ?
C23 C18 C2 C1 -2.6(3) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C23 C22 C21 C20 -0.6(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 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.779
