# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_reny_1018_auto
_database_code_depnum_ccdc_archive 'CCDC 2117253'
loop_
_audit_author_name
_audit_author_address
'Yi Ren'
;Lanzhou University
China
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.3
(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         '2(C20 H14 F N S)'
_chemical_formula_sum            'C40 H28 F2 N2 S2'
_chemical_formula_weight         638.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   9.4119(3)
_cell_length_b                   9.9546(3)
_cell_length_c                   16.8497(5)
_cell_angle_alpha                78.350(2)
_cell_angle_beta                 89.392(2)
_cell_angle_gamma                82.699(2)
_cell_volume                     1533.44(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10454
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.7760
_cell_measurement_theta_min      2.6880
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.368
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -13.00   0.50    0.34    --  -47.57  98.00-100.00  134
  2  ω    -14.00  42.00   0.50    0.34    --   47.57 -98.00 152.00  112
  3  ω    -74.00 -37.00   0.50    1.37    -- -100.00  98.00-100.00   74
  4  ω   -128.00 -92.00   0.50    1.37    -- -100.00 -98.00 152.00   72
  5  ω     63.00 106.00   0.50    1.37    --  107.75 -98.00 152.00   86
  6  ω     85.00 140.00   0.50    1.37    --  107.75  98.00-100.00  110
  7  ω     26.00  57.00   0.50    0.34    --   47.57 -57.00-150.00   62
  8  ω    -27.00  19.00   0.50    0.34    --   47.57 -19.00 150.00   92
  9  ω     70.00 120.00   0.50    0.34    --   47.57  57.00 150.00  100
 10  ω    -12.00  21.00   0.50    0.34    --   47.57 -19.00  90.00   66
 11  ω    -26.00  22.00   0.50    0.34    --   47.57 -19.00-120.00   96
 12  ω    -25.00  29.00   0.50    0.34    --   47.57 -37.00  30.00  108
 13  ω    -24.00   2.00   0.50    0.34    --   47.57 -57.00-150.00   52
 14  ω   -158.00 -99.00   0.50    1.37    -- -100.00 -99.00 -60.00  118
 15  ω   -106.00 -32.00   0.50    1.37    -- -100.00 125.00  60.00  148
 16  ω    -77.00 -32.00   0.50    1.37    -- -100.00 125.00  90.00   90
 17  ω    -63.00 -30.00   0.50    1.37    -- -100.00 136.00  92.56   66
 18  ω   -170.00 -85.00   0.50    1.37    -- -100.00 -57.00 -90.00  170
 19  ω   -120.00 -91.00   0.50    1.37    -- -100.00 136.00  92.56   58
 20  ω    -66.00 -35.00   0.50    1.37    -- -100.00  57.00  60.00   62
 21  ω   -112.00 -87.00   0.50    1.37    -- -100.00 125.00 -30.00   50
 22  ω   -167.00-108.00   0.50    1.37    -- -100.00 -37.00-180.00  118
 23  ω   -168.00 -85.00   0.50    1.37    -- -100.00 -57.00-150.00  166
 24  ω   -172.00 -85.00   0.50    1.37    -- -100.00 -57.00-120.00  174
 25  ω     71.00 100.00   0.50    1.37    --  107.75 -99.00-150.00   58
 26  ω     69.00 104.00   0.50    1.37    --  107.75 -99.00  30.00   70
 27  ω     37.00  63.00   0.50    1.37    --  107.75 -99.00  30.00   52
 28  ω     61.00 109.00   0.50    1.37    --  107.75-125.00 -90.00   96
 29  ω     36.00  63.00   0.50    1.37    --  107.75 -57.00-120.00   54
 30  ω     35.00  60.00   0.50    1.37    --  107.75 -57.00 -60.00   50
 31  ω     36.00 104.00   0.50    1.37    --  107.75-125.00  30.00  136
 32  ω     39.00  97.00   0.50    1.37    --  107.75 -77.00 150.00  116
 33  ω     37.00  62.00   0.50    1.37    --  107.75 -57.00   0.00   50
 34  ω     52.00 102.00   0.50    1.37    --  107.75-125.00 -30.00  100
 35  ω     38.00  64.00   0.50    1.37    --  107.75 -99.00  90.00   52
 36  ω     74.00 112.00   0.50    1.37    --  107.75-125.00 150.00   76
 37  ω     35.00  88.00   0.50    1.37    --  107.75-125.00   0.00  106
 38  ω     35.00  62.00   0.50    1.37    --  107.75 -57.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0526160000
_diffrn_orient_matrix_UB_12      -0.0998105000
_diffrn_orient_matrix_UB_13      0.0793705000
_diffrn_orient_matrix_UB_21      0.0211836000
_diffrn_orient_matrix_UB_22      0.1240849000
_diffrn_orient_matrix_UB_23      0.0384351000
_diffrn_orient_matrix_UB_31      -0.1549870000
_diffrn_orient_matrix_UB_32      0.0047200000
_diffrn_orient_matrix_UB_33      0.0306575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5409
_reflns_number_total             6162
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.071
_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     415
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+0.3773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1), N2(H)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C1(HA), C6(HB),
 C12(HC), C15(HD), C16(HE), C17(HF), C20(HG), C21(HH), C23(HI), C27(HJ),
 C31(HK), C32(HL), C34(HM)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66718(5) 0.07410(4) 0.38355(3) 0.02960(14) Uani 1 1 d . . . . .
F2 F 0.51814(19) 0.04961(19) 0.08619(10) 0.0638(4) Uani 1 1 d . . . . .
N1 N 0.67821(17) 0.47447(16) 0.30197(10) 0.0296(3) Uani 1 1 d . . . . .
H1 H 0.661009 0.476960 0.250413 0.035 Uiso 1 1 d R U . . .
C4 C 0.67195(17) 0.30449(19) 0.43321(11) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.78411(19) 0.55926(19) 0.30888(11) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.66151(18) 0.16357(19) 0.46219(12) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.68278(18) 0.33745(19) 0.34604(12) 0.0271(4) Uani 1 1 d . . . . .
C10 C 0.66126(19) 0.3936(2) 0.48839(12) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.668317 0.489236 0.470184 0.036 Uiso 1 1 calc R U . . .
C11 C 0.64186(19) 0.1099(2) 0.54391(12) 0.0313(4) Uani 1 1 d . . . . .
H11 H 0.636001 0.014174 0.562638 0.038 Uiso 1 1 calc R U . . .
C14 C 0.68776(18) 0.21415(19) 0.22586(12) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.68171(18) 0.22443(19) 0.31185(11) 0.0272(4) Uani 1 1 d . . . . .
C24 C 0.7656(2) 0.6970(2) 0.26719(12) 0.0325(4) Uani 1 1 d . . . . .
H24 H 0.682468 0.731705 0.234282 0.039 Uiso 1 1 calc R U . . .
C25 C 0.90631(19) 0.51109(19) 0.35732(12) 0.0289(4) Uani 1 1 d . . . . .
H25 H 0.920885 0.417758 0.385935 0.035 Uiso 1 1 calc R U . . .
C26 C 1.00697(19) 0.5992(2) 0.36391(12) 0.0315(4) Uani 1 1 d . . . . .
H26 H 1.089486 0.565515 0.397497 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6404(2) 0.3411(2) 0.56932(12) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.632236 0.401321 0.606714 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7870(2) 0.2792(2) 0.17413(12) 0.0337(4) Uani 1 1 d . . . . .
H29 H 0.849467 0.332949 0.194088 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5969(2) 0.1352(2) 0.19568(13) 0.0357(4) Uani 1 1 d . . . . .
H30 H 0.528995 0.089666 0.229632 0.043 Uiso 1 1 calc R U . . .
C33 C 0.6311(2) 0.1998(2) 0.59710(12) 0.0348(4) Uani 1 1 d . . . . .
H33 H 0.617244 0.165534 0.653104 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9889(2) 0.7350(2) 0.32240(12) 0.0326(4) Uani 1 1 d . . . . .
H35 H 1.058379 0.794450 0.327202 0.039 Uiso 1 1 calc R U . . .
C36 C 0.8679(2) 0.7835(2) 0.27355(12) 0.0343(4) Uani 1 1 d . . . . .
H36 H 0.854937 0.876474 0.244284 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7944(2) 0.2654(2) 0.09403(13) 0.0383(5) Uani 1 1 d . . . . .
H38 H 0.862331 0.309798 0.059496 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7043(2) 0.1880(2) 0.06361(13) 0.0409(5) Uani 1 1 d . . . . .
H39 H 0.708780 0.178814 0.008579 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6081(2) 0.1249(2) 0.11547(14) 0.0408(5) Uani 1 1 d . . . . .
S2 S 0.84755(5) 0.93769(4) 0.78389(3) 0.03030(14) Uani 1 1 d . . . . .
F3 F 1.00466(12) 0.87027(13) 0.47857(7) 0.0377(3) Uani 1 1 d . . . . .
N2 N 0.82775(17) 0.53714(16) 0.81011(10) 0.0286(3) Uani 1 1 d . . . . .
H H 0.851169 0.528920 0.760440 0.034 Uiso 1 1 d R U . . .
C1 C 0.8729(2) 0.8332(2) 1.02865(13) 0.0381(5) Uani 1 1 d . . . . .
HA H 0.882517 0.872474 1.074927 0.046 Uiso 1 1 calc R U . . .
C2 C 0.81806(18) 0.77926(18) 0.66686(11) 0.0258(4) Uani 1 1 d . . . . .
C3 C 0.71495(19) 0.45999(19) 0.83562(10) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.91818(18) 0.83397(19) 0.61132(11) 0.0273(4) Uani 1 1 d . . . . .
HB H 0.993119 0.877927 0.628178 0.033 Uiso 1 1 calc R U . . .
C7 C 0.82882(18) 0.78320(19) 0.75354(11) 0.0272(4) Uani 1 1 d . . . . .
C12 C 0.59722(19) 0.51112(19) 0.87685(11) 0.0277(4) Uani 1 1 d . . . . .
HC H 0.589567 0.602503 0.886540 0.033 Uiso 1 1 calc R U . . .
C13 C 0.90510(19) 0.82235(19) 0.53157(11) 0.0286(4) Uani 1 1 d . . . . .
C15 C 0.4985(2) 0.2958(2) 0.88919(12) 0.0312(4) Uani 1 1 d . . . . .
HD H 0.425697 0.239785 0.908107 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6140(2) 0.2457(2) 0.84637(12) 0.0322(4) Uani 1 1 d . . . . .
HE H 0.618890 0.155618 0.834914 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7218(2) 0.3263(2) 0.82041(11) 0.0303(4) Uani 1 1 d . . . . .
HF H 0.800861 0.290496 0.792088 0.036 Uiso 1 1 calc R U . . .
C18 C 0.83935(18) 0.71489(19) 0.89473(11) 0.0277(4) Uani 1 1 d . . . . .
C19 C 0.84946(19) 0.8568(2) 0.88559(11) 0.0290(4) Uani 1 1 d . . . . .
C20 C 0.70695(19) 0.71886(19) 0.63947(12) 0.0286(4) Uani 1 1 d . . . . .
HG H 0.638021 0.682616 0.676616 0.034 Uiso 1 1 calc R U . . .
C21 C 0.69637(19) 0.71134(19) 0.55823(12) 0.0296(4) Uani 1 1 d . . . . .
HH H 0.619689 0.670920 0.540226 0.036 Uiso 1 1 calc R U . . .
C23 C 0.49129(19) 0.4279(2) 0.90366(12) 0.0299(4) Uani 1 1 d . . . . .
HI H 0.412452 0.462756 0.932524 0.036 Uiso 1 1 calc R U . . .
C27 C 0.79695(19) 0.76243(19) 0.50330(11) 0.0288(4) Uani 1 1 d . . . . .
HJ H 0.791423 0.756273 0.447909 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8662(2) 0.6914(2) 1.03877(12) 0.0365(4) Uani 1 1 d . . . . .
HK H 0.873929 0.635175 1.091678 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8657(2) 0.9173(2) 0.95238(13) 0.0348(4) Uani 1 1 d . . . . .
HL H 0.871658 1.013508 0.945534 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8484(2) 0.6315(2) 0.97275(12) 0.0311(4) Uani 1 1 d . . . . .
HM H 0.842408 0.535269 0.980197 0.037 Uiso 1 1 calc R U . . .
C37 C 0.82679(18) 0.67517(19) 0.81758(11) 0.0263(4) Uani 1 1 d . . . . .


_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 C8 1.736(2) . ?
S1 C22 1.7425(19) . ?
F2 C40 1.357(3) . ?
N1 H1 0.8803 . ?
N1 C5 1.405(2) . ?
N1 C9 1.411(2) . ?
C4 C8 1.405(3) . ?
C4 C9 1.444(3) . ?
C4 C10 1.404(3) . ?
C5 C24 1.399(3) . ?
C5 C25 1.393(3) . ?
C8 C11 1.392(3) . ?
C9 C22 1.365(3) . ?
C10 H10 0.9500 . ?
C10 C28 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C33 1.383(3) . ?
C14 C22 1.473(3) . ?
C14 C29 1.400(3) . ?
C14 C30 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C36 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C35 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C33 1.403(3) . ?
C29 H29 0.9500 . ?
C29 C38 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C40 1.378(3) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(3) . ?
S2 C7 1.7453(19) . ?
S2 C19 1.7392(19) . ?
F3 C13 1.352(2) . ?
N2 H 0.8803 . ?
N2 C3 1.402(2) . ?
N2 C37 1.404(2) . ?
C1 HA 0.9500 . ?
C1 C31 1.397(3) . ?
C1 C32 1.382(3) . ?
C2 C6 1.402(2) . ?
C2 C7 1.474(3) . ?
C2 C20 1.396(3) . ?
C3 C12 1.397(2) . ?
C3 C17 1.399(3) . ?
C6 HB 0.9500 . ?
C6 C13 1.380(3) . ?
C7 C37 1.363(3) . ?
C12 HC 0.9500 . ?
C12 C23 1.391(3) . ?
C13 C27 1.378(3) . ?
C15 HD 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C23 1.378(3) . ?
C16 HE 0.9500 . ?
C16 C17 1.385(3) . ?
C17 HF 0.9500 . ?
C18 C19 1.405(3) . ?
C18 C34 1.403(3) . ?
C18 C37 1.443(3) . ?
C19 C32 1.398(3) . ?
C20 HG 0.9500 . ?
C20 C21 1.391(3) . ?
C21 HH 0.9500 . ?
C21 C27 1.388(3) . ?
C23 HI 0.9500 . ?
C27 HJ 0.9500 . ?
C31 HK 0.9500 . ?
C31 C34 1.384(3) . ?
C32 HL 0.9500 . ?
C34 HM 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
C8 S1 C22 91.59(9) . . ?
C5 N1 H1 109.5 . . ?
C5 N1 C9 123.27(15) . . ?
C9 N1 H1 109.6 . . ?
C8 C4 C9 111.98(17) . . ?
C10 C4 C8 118.84(17) . . ?
C10 C4 C9 129.02(17) . . ?
C24 C5 N1 119.31(17) . . ?
C25 C5 N1 121.98(16) . . ?
C25 C5 C24 118.70(17) . . ?
C4 C8 S1 111.35(14) . . ?
C11 C8 S1 126.64(15) . . ?
C11 C8 C4 121.93(18) . . ?
N1 C9 C4 122.53(16) . . ?
C22 C9 N1 124.54(17) . . ?
C22 C9 C4 112.55(17) . . ?
C4 C10 H10 120.3 . . ?
C28 C10 C4 119.41(18) . . ?
C28 C10 H10 120.3 . . ?
C8 C11 H11 120.9 . . ?
C33 C11 C8 118.18(18) . . ?
C33 C11 H11 120.9 . . ?
C29 C14 C22 120.81(17) . . ?
C30 C14 C22 119.98(17) . . ?
C30 C14 C29 119.18(18) . . ?
C9 C22 S1 112.52(14) . . ?
C9 C22 C14 129.63(17) . . ?
C14 C22 S1 117.84(14) . . ?
C5 C24 H24 119.7 . . ?
C36 C24 C5 120.53(19) . . ?
C36 C24 H24 119.7 . . ?
C5 C25 H25 119.9 . . ?
C26 C25 C5 120.17(17) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.5 . . ?
C35 C26 C25 121.05(18) . . ?
C35 C26 H26 119.5 . . ?
C10 C28 H28 119.6 . . ?
C10 C28 C33 120.86(19) . . ?
C33 C28 H28 119.6 . . ?
C14 C29 H29 119.9 . . ?
C38 C29 C14 120.3(2) . . ?
C38 C29 H29 119.9 . . ?
C14 C30 H30 120.8 . . ?
C40 C30 C14 118.42(19) . . ?
C40 C30 H30 120.8 . . ?
C11 C33 C28 120.78(18) . . ?
C11 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C26 C35 H35 120.5 . . ?
C26 C35 C36 119.10(17) . . ?
C36 C35 H35 120.5 . . ?
C24 C36 H36 119.8 . . ?
C35 C36 C24 120.44(18) . . ?
C35 C36 H36 119.8 . . ?
C29 C38 H38 119.6 . . ?
C39 C38 C29 120.88(19) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.9(2) . . ?
C40 C39 H39 121.1 . . ?
F2 C40 C30 118.1(2) . . ?
F2 C40 C39 118.5(2) . . ?
C39 C40 C30 123.4(2) . . ?
C19 S2 C7 91.49(9) . . ?
C3 N2 H 109.3 . . ?
C3 N2 C37 123.20(15) . . ?
C37 N2 H 109.6 . . ?
C31 C1 HA 119.5 . . ?
C32 C1 HA 119.5 . . ?
C32 C1 C31 121.03(19) . . ?
C6 C2 C7 121.22(17) . . ?
C20 C2 C6 119.25(17) . . ?
C20 C2 C7 119.52(16) . . ?
C12 C3 N2 122.31(17) . . ?
C12 C3 C17 118.89(16) . . ?
C17 C3 N2 118.79(16) . . ?
C2 C6 HB 120.8 . . ?
C13 C6 C2 118.32(17) . . ?
C13 C6 HB 120.8 . . ?
C2 C7 S2 120.53(13) . . ?
C37 C7 S2 112.42(14) . . ?
C37 C7 C2 127.05(17) . . ?
C3 C12 HC 120.1 . . ?
C23 C12 C3 119.84(17) . . ?
C23 C12 HC 120.1 . . ?
F3 C13 C6 118.41(17) . . ?
F3 C13 C27 118.17(17) . . ?
C27 C13 C6 123.41(17) . . ?
C16 C15 HD 120.5 . . ?
C23 C15 HD 120.5 . . ?
C23 C15 C16 119.04(17) . . ?
C15 C16 HE 119.8 . . ?
C17 C16 C15 120.46(18) . . ?
C17 C16 HE 119.8 . . ?
C3 C17 HF 119.8 . . ?
C16 C17 C3 120.47(17) . . ?
C16 C17 HF 119.8 . . ?
C19 C18 C37 111.87(16) . . ?
C34 C18 C19 119.11(18) . . ?
C34 C18 C37 128.96(18) . . ?
C18 C19 S2 111.38(14) . . ?
C32 C19 S2 126.92(16) . . ?
C32 C19 C18 121.63(18) . . ?
C2 C20 HG 119.7 . . ?
C21 C20 C2 120.54(16) . . ?
C21 C20 HG 119.7 . . ?
C20 C21 HH 119.7 . . ?
C27 C21 C20 120.50(18) . . ?
C27 C21 HH 119.7 . . ?
C12 C23 HI 119.4 . . ?
C15 C23 C12 121.28(17) . . ?
C15 C23 HI 119.4 . . ?
C13 C27 C21 117.95(18) . . ?
C13 C27 HJ 121.0 . . ?
C21 C27 HJ 121.0 . . ?
C1 C31 HK 119.5 . . ?
C34 C31 C1 120.91(19) . . ?
C34 C31 HK 119.5 . . ?
C1 C32 C19 118.1(2) . . ?
C1 C32 HL 120.9 . . ?
C19 C32 HL 120.9 . . ?
C18 C34 HM 120.4 . . ?
C31 C34 C18 119.17(19) . . ?
C31 C34 HM 120.4 . . ?
N2 C37 C18 122.78(16) . . ?
C7 C37 N2 124.07(17) . . ?
C7 C37 C18 112.83(17) . . ?

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 C8 C11 C33 -175.85(14) . . . . ?
N1 C5 C24 C36 179.37(17) . . . . ?
N1 C5 C25 C26 -178.56(17) . . . . ?
N1 C9 C22 S1 -172.95(13) . . . . ?
N1 C9 C22 C14 5.6(3) . . . . ?
C4 C8 C11 C33 0.7(3) . . . . ?
C4 C9 C22 S1 0.14(19) . . . . ?
C4 C9 C22 C14 178.68(17) . . . . ?
C4 C10 C28 C33 0.6(3) . . . . ?
C5 N1 C9 C4 65.4(2) . . . . ?
C5 N1 C9 C22 -122.2(2) . . . . ?
C5 C24 C36 C35 -1.0(3) . . . . ?
C5 C25 C26 C35 -0.6(3) . . . . ?
C8 S1 C22 C9 0.23(14) . . . . ?
C8 S1 C22 C14 -178.50(14) . . . . ?
C8 C4 C9 N1 172.69(15) . . . . ?
C8 C4 C9 C22 -0.6(2) . . . . ?
C8 C4 C10 C28 -0.2(3) . . . . ?
C8 C11 C33 C28 -0.3(3) . . . . ?
C9 N1 C5 C24 -175.47(17) . . . . ?
C9 N1 C5 C25 3.3(3) . . . . ?
C9 C4 C8 S1 0.71(19) . . . . ?
C9 C4 C8 C11 -176.28(16) . . . . ?
C9 C4 C10 C28 174.84(17) . . . . ?
C10 C4 C8 S1 176.56(13) . . . . ?
C10 C4 C8 C11 -0.4(3) . . . . ?
C10 C4 C9 N1 -2.6(3) . . . . ?
C10 C4 C9 C22 -175.88(17) . . . . ?
C10 C28 C33 C11 -0.3(3) . . . . ?
C14 C29 C38 C39 0.2(3) . . . . ?
C14 C30 C40 F2 -179.08(19) . . . . ?
C14 C30 C40 C39 0.1(3) . . . . ?
C22 S1 C8 C4 -0.54(14) . . . . ?
C22 S1 C8 C11 176.28(17) . . . . ?
C22 C14 C29 C38 178.12(17) . . . . ?
C22 C14 C30 C40 -178.30(18) . . . . ?
C24 C5 C25 C26 0.2(3) . . . . ?
C25 C5 C24 C36 0.5(3) . . . . ?
C25 C26 C35 C36 0.1(3) . . . . ?
C26 C35 C36 C24 0.7(3) . . . . ?
C29 C14 C22 S1 -135.47(16) . . . . ?
C29 C14 C22 C9 46.1(3) . . . . ?
C29 C14 C30 C40 -0.3(3) . . . . ?
C29 C38 C39 C40 -0.3(3) . . . . ?
C30 C14 C22 S1 42.5(2) . . . . ?
C30 C14 C22 C9 -136.0(2) . . . . ?
C30 C14 C29 C38 0.2(3) . . . . ?
C38 C39 C40 F2 179.4(2) . . . . ?
C38 C39 C40 C30 0.2(3) . . . . ?
S2 C7 C37 N2 -173.13(13) . . . . ?
S2 C7 C37 C18 0.5(2) . . . . ?
S2 C19 C32 C1 -176.21(15) . . . . ?
F3 C13 C27 C21 178.96(16) . . . . ?
N2 C3 C12 C23 -177.35(17) . . . . ?
N2 C3 C17 C16 178.48(18) . . . . ?
C1 C31 C34 C18 1.0(3) . . . . ?
C2 C6 C13 F3 -177.50(15) . . . . ?
C2 C6 C13 C27 1.5(3) . . . . ?
C2 C7 C37 N2 6.5(3) . . . . ?
C2 C7 C37 C18 -179.89(16) . . . . ?
C2 C20 C21 C27 0.7(3) . . . . ?
C3 N2 C37 C7 -116.8(2) . . . . ?
C3 N2 C37 C18 70.2(2) . . . . ?
C3 C12 C23 C15 -1.1(3) . . . . ?
C6 C2 C7 S2 51.0(2) . . . . ?
C6 C2 C7 C37 -128.6(2) . . . . ?
C6 C2 C20 C21 0.8(3) . . . . ?
C6 C13 C27 C21 0.0(3) . . . . ?
C7 S2 C19 C18 1.37(14) . . . . ?
C7 S2 C19 C32 178.38(18) . . . . ?
C7 C2 C6 C13 177.61(17) . . . . ?
C7 C2 C20 C21 -178.64(17) . . . . ?
C12 C3 C17 C16 -0.5(3) . . . . ?
C15 C16 C17 C3 -1.1(3) . . . . ?
C16 C15 C23 C12 -0.4(3) . . . . ?
C17 C3 C12 C23 1.6(3) . . . . ?
C18 C19 C32 C1 0.5(3) . . . . ?
C19 S2 C7 C2 179.29(15) . . . . ?
C19 S2 C7 C37 -1.07(14) . . . . ?
C19 C18 C34 C31 0.4(3) . . . . ?
C19 C18 C37 N2 174.27(16) . . . . ?
C19 C18 C37 C7 0.5(2) . . . . ?
C20 C2 C6 C13 -1.8(3) . . . . ?
C20 C2 C7 S2 -129.61(16) . . . . ?
C20 C2 C7 C37 50.8(3) . . . . ?
C20 C21 C27 C13 -1.1(3) . . . . ?
C23 C15 C16 C17 1.5(3) . . . . ?
C31 C1 C32 C19 0.9(3) . . . . ?
C32 C1 C31 C34 -1.7(3) . . . . ?
C34 C18 C19 S2 176.02(14) . . . . ?
C34 C18 C19 C32 -1.2(3) . . . . ?
C34 C18 C37 N2 -2.8(3) . . . . ?
C34 C18 C37 C7 -176.49(18) . . . . ?
C37 N2 C3 C12 -5.5(3) . . . . ?
C37 N2 C3 C17 175.62(17) . . . . ?
C37 C18 C19 S2 -1.34(19) . . . . ?
C37 C18 C19 C32 -178.53(16) . . . . ?
C37 C18 C34 C31 177.24(18) . . . . ?


_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 4.045
_oxdiff_exptl_absorpt_empirical_full_min 0.496
