# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_suq_341_210830_auto
_database_code_depnum_ccdc_archive 'CCDC 2296264'
loop_
_audit_author_name
_audit_author_address
'Frank Allen'
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H27 F3 N2'
_chemical_formula_sum            'C40 H27 F3 N2'
_chemical_formula_weight         592.63
_chemical_absolute_configuration ad
_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'

_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      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   19.97510(10)
_cell_length_b                   19.97510(10)
_cell_length_c                   13.78270(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4762.58(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    55767
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.6180
_cell_measurement_theta_min      2.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65556
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.996
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 178.00   0.50    0.11    --  112.25  30.00 150.00  164
  2  ω     87.00 178.00   0.50    0.11    --  112.25  77.00   0.00  182
  3  ω     96.00 178.00   0.50    0.11    --  112.25  45.00 -60.00  164
  4  ω     96.00 178.00   0.50    0.11    --  112.25  30.00 -90.00  164
  5  ω     96.00 178.00   0.50    0.11    --  112.25  45.00 -30.00  164
  6  ω     95.00 178.00   0.50    0.11    --  112.25  23.00 112.00  166
  7  ω     29.00 122.00   0.50    0.05    --   45.81  24.00  46.00  186
  8  ω    -24.00  31.00   0.50    0.05    --  -45.81  19.00 120.00  110
  9  ω   -105.00 -27.00   0.50    0.11    -- -100.00  96.00 137.00  156
 10  ω    -69.00 -27.00   0.50    0.11    -- -100.00  61.00  30.00   84
 11  ω    -87.00 -27.00   0.50    0.11    -- -100.00  71.00 -13.00  120
 12  ω    -24.00  31.00   0.50    0.05    --  -45.81  19.00-120.00  110
 13  ω    -30.00  28.00   0.50    0.05    --   45.81 -19.00-150.00  116
 14  ω    -26.00  64.00   0.50    0.05    --   45.81 -57.00  60.00  180
 15  ω     79.00 178.00   0.50    0.11    --  112.25 125.00  30.00  198
 16  ω     40.00  73.00   0.50    0.11    --  112.25 -61.00  60.00   66
 17  ω     40.00  73.00   0.50    0.11    --  112.25 -61.00 120.00   66
 18  ω     40.00  73.00   0.50    0.11    --  112.25 -61.00  90.00   66
 19  ω     40.00 107.00   0.50    0.11    --  112.25 -77.00 -60.00  134
 20  ω     40.00  73.00   0.50    0.11    --  112.25 -61.00 -60.00   66
 21  ω     40.00 107.00   0.50    0.11    --  112.25 -77.00-150.00  134
 22  ω     40.00  91.00   0.50    0.11    --  112.25 -71.00-144.00  102
 23  ω     40.00 111.00   0.50    0.11    --  112.25-125.00 -30.00  142
 24  ω     40.00 105.00   0.50    0.11    --  112.25 -96.00  29.00  130
 25  ω     40.00 106.00   0.50    0.11    --  112.25 -94.00  60.00  132
 26  ω     40.00 111.00   0.50    0.11    --  112.25-125.00-150.00  142
 27  ω   -119.00 -23.00   0.50    0.05    --  -45.81 -71.00-144.00  192
 28  ω   -175.00 -83.00   0.50    0.11    -- -100.00 -24.00-118.00  184
 29  ω   -175.00 -83.00   0.50    0.11    -- -100.00 -23.00 -52.00  184
 30  ω   -173.00 -81.00   0.50    0.11    -- -100.00 -61.00  90.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0132965000
_diffrn_orient_matrix_UB_12      0.0226680000
_diffrn_orient_matrix_UB_13      0.1080393000
_diffrn_orient_matrix_UB_21      -0.0696253000
_diffrn_orient_matrix_UB_22      0.0132591000
_diffrn_orient_matrix_UB_23      -0.0015155000
_diffrn_orient_matrix_UB_31      -0.0539683000
_diffrn_orient_matrix_UB_32      -0.0850946000
_diffrn_orient_matrix_UB_33      0.0285859000
_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         0.912
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6739
_reflns_number_total             6834
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (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         0.128
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 3164 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.064
_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)+(0.0398P)²+0.6883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0715
_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 Aromatic/amide H refined with riding coordinates:
 N1(H1), N28(H28), C26(H26), C14(H14), C33(H33), C8(H8), C34(H34), C18(H18),
 C40(H40), C30(H30), C39(H39), C17(H17), C16(H16), C11(H11), C31(H31), C15(H15),
  C36(H36), C32(H32), C38(H38), C24(H24), C23(H23), C37(H37), C25(H25), C10(H10)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_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
F42 F 0.94746(6) 0.51042(6) 0.69291(8) 0.0242(2) Uani 1 1 d . . . . .
F43 F 0.88322(6) 0.55294(6) 0.77214(7) 0.0242(2) Uani 1 1 d . . . . .
F44 F 0.99433(6) 0.63333(6) 0.71309(8) 0.0267(2) Uani 1 1 d . . . . .
N1 N 0.80456(8) 0.67109(8) 0.50087(10) 0.0192(3) Uani 1 1 d . . . . .
H1 H 0.785667 0.680233 0.448065 0.023 Uiso 1 1 calc R U . . .
N28 N 1.00080(8) 0.59276(8) 0.29495(10) 0.0192(3) Uani 1 1 d . . . . .
H28 H 1.038321 0.582433 0.285898 0.023 Uiso 1 1 calc R U . . .
C41 C 0.92938(9) 0.56663(9) 0.69420(12) 0.0200(3) Uani 1 1 d . . . . .
C7 C 0.83973(9) 0.67062(9) 0.65884(12) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.83585(8) 0.62398(9) 0.50791(12) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.89108(9) 0.57122(9) 0.60423(12) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.76142(9) 0.49607(9) 0.42361(12) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.80813(9) 0.70199(10) 0.59289(12) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.85694(9) 0.62136(9) 0.60105(12) 0.0175(3) Uani 1 1 d . . . . .
C29 C 0.89336(9) 0.42907(9) 0.43364(12) 0.0182(3) Uani 1 1 d . . . . .
C27 C 0.91894(9) 0.64037(9) 0.27584(12) 0.0183(3) Uani 1 1 d . . . . .
C26 C 0.89185(10) 0.68482(10) 0.22967(13) 0.0231(3) Uani 1 1 d . . . . .
H26 H 0.848597 0.686833 0.254778 0.028 Uiso 1 1 calc R U . . .
C21 C 0.89813(9) 0.59309(9) 0.36116(12) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.69939(10) 0.47913(10) 0.48540(12) 0.0211(3) Uani 1 1 d . . . . .
H14 H 0.705990 0.513302 0.537176 0.025 Uiso 1 1 calc R U . . .
C3 C 0.84213(9) 0.56614(9) 0.44466(11) 0.0169(3) Uani 1 1 d . . . . .
C33 C 0.81493(11) 0.29662(10) 0.48712(13) 0.0253(4) Uani 1 1 d . . . . .
H33 H 0.786774 0.260598 0.537027 0.030 Uiso 1 1 calc R U . . .
C35 C 1.01708(9) 0.54067(10) 0.50256(12) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.84978(10) 0.69432(10) 0.75630(13) 0.0232(3) Uani 1 1 d . . . . .
H8 H 0.870140 0.673338 0.801663 0.028 Uiso 1 1 calc R U . . .
C34 C 0.85119(10) 0.37550(10) 0.50604(12) 0.0219(3) Uani 1 1 d . . . . .
H34 H 0.847237 0.393057 0.568690 0.026 Uiso 1 1 calc R U . . .
C18 C 0.75069(10) 0.44559(10) 0.34821(12) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.792301 0.456478 0.305587 0.025 Uiso 1 1 calc R U . . .
C40 C 1.06723(9) 0.61887(10) 0.52289(12) 0.0206(3) Uani 1 1 d . . . . .
H40 H 1.051513 0.655619 0.509398 0.025 Uiso 1 1 calc R U . . .
C4 C 0.88784(8) 0.54150(9) 0.51503(12) 0.0167(3) Uani 1 1 d . . . . .
C20 C 0.94757(9) 0.56551(9) 0.36922(11) 0.0180(3) Uani 1 1 d . . . . .
C30 C 0.89657(10) 0.40185(10) 0.34158(13) 0.0220(3) Uani 1 1 d . . . . .
H30 H 0.924214 0.437615 0.291219 0.026 Uiso 1 1 calc R U . . .
C19 C 0.93762(9) 0.51590(9) 0.45730(11) 0.0175(3) Uani 1 1 d . . . . .
C39 C 1.13970(10) 0.64334(10) 0.56256(13) 0.0235(3) Uani 1 1 d . . . . .
H39 H 1.173273 0.696655 0.575676 0.028 Uiso 1 1 calc R U . . .
C22 C 0.98435(9) 0.63949(9) 0.23707(12) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.67924(10) 0.37902(10) 0.33466(14) 0.0254(4) Uani 1 1 d . . . . .
H17 H 0.672448 0.344759 0.282920 0.031 Uiso 1 1 calc R U . . .
C16 C 0.61820(10) 0.36256(10) 0.39605(14) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.569597 0.317115 0.386563 0.030 Uiso 1 1 calc R U . . .
C11 C 0.78918(10) 0.75718(10) 0.62161(14) 0.0248(3) Uani 1 1 d . . . . .
H11 H 0.769068 0.778671 0.576636 0.030 Uiso 1 1 calc R U . . .
C31 C 0.85979(10) 0.32298(10) 0.32265(13) 0.0243(3) Uani 1 1 d . . . . .
H31 H 0.862190 0.305244 0.259497 0.029 Uiso 1 1 calc R U . . .
C15 C 0.62817(10) 0.41272(10) 0.47172(13) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.586341 0.401620 0.514058 0.029 Uiso 1 1 calc R U . . .
C36 C 1.04215(10) 0.48840(10) 0.52128(13) 0.0234(3) Uani 1 1 d . . . . .
H36 H 1.009550 0.435320 0.505967 0.028 Uiso 1 1 calc R U . . .
C32 C 0.81973(10) 0.27026(10) 0.39534(14) 0.0251(3) Uani 1 1 d . . . . .
H32 H 0.795632 0.216371 0.382734 0.030 Uiso 1 1 calc R U . . .
C38 C 1.16347(10) 0.59030(11) 0.58321(14) 0.0274(4) Uani 1 1 d . . . . .
H38 H 1.212730 0.606946 0.611378 0.033 Uiso 1 1 calc R U . . .
C9 C 0.82996(10) 0.74829(11) 0.78607(14) 0.0277(4) Uani 1 1 d . . . . .
C24 C 0.99357(11) 0.72383(11) 0.10950(14) 0.0286(4) Uani 1 1 d . . . . .
H24 H 1.018060 0.752533 0.052601 0.034 Uiso 1 1 calc R U . . .
C23 C 1.02221(10) 0.68111(10) 0.15361(13) 0.0238(3) Uani 1 1 d . . . . .
H23 H 1.065893 0.680066 0.128213 0.029 Uiso 1 1 calc R U . . .
C37 C 1.11452(10) 0.51290(11) 0.56225(15) 0.0277(4) Uani 1 1 d . . . . .
H37 H 1.130393 0.476295 0.575897 0.033 Uiso 1 1 calc R U . . .
C25 C 0.92926(11) 0.72577(11) 0.14678(14) 0.0295(4) Uani 1 1 d . . . . .
H25 H 0.911019 0.755661 0.114692 0.035 Uiso 1 1 calc R U . . .
C10 C 0.80062(11) 0.77977(11) 0.71796(15) 0.0294(4) Uani 1 1 d . . . . .
H10 H 0.788324 0.817676 0.738854 0.035 Uiso 1 1 calc R U . . .
C45 C 0.84000(15) 0.77409(15) 0.89113(16) 0.0414(5) Uani 1 1 d . . . . .
H45A H 0.789263 0.758030 0.919726 0.062 Uiso 1 1 calc R U . . .
H45B H 0.872114 0.830501 0.894350 0.062 Uiso 1 1 calc R U . . .
H45C H 0.865129 0.750409 0.927222 0.062 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
F42 C41 1.3405(19) . ?
F43 C41 1.352(2) . ?
F44 C41 1.3406(19) . ?
N1 H1 0.8800 . ?
N1 C2 1.369(2) . ?
N1 C12 1.397(2) . ?
N28 H28 0.8800 . ?
N28 C20 1.377(2) . ?
N28 C22 1.386(2) . ?
C41 C5 1.484(2) . ?
C7 C12 1.419(2) . ?
C7 C6 1.435(2) . ?
C7 C8 1.405(2) . ?
C2 C6 1.360(2) . ?
C2 C3 1.502(2) . ?
C5 C6 1.467(2) . ?
C5 C4 1.353(2) . ?
C13 C14 1.398(2) . ?
C13 C3 1.545(2) . ?
C13 C18 1.388(2) . ?
C12 C11 1.390(2) . ?
C29 C34 1.396(2) . ?
C29 C30 1.395(2) . ?
C29 C19 1.537(2) . ?
C27 C26 1.402(2) . ?
C27 C21 1.434(2) . ?
C27 C22 1.420(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(3) . ?
C21 C3 1.504(2) . ?
C21 C20 1.355(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C3 C4 1.570(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(2) . ?
C33 C32 1.392(3) . ?
C35 C40 1.399(2) . ?
C35 C19 1.539(2) . ?
C35 C36 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C34 H34 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.394(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(2) . ?
C4 C19 1.547(2) . ?
C20 C19 1.516(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(3) . ?
C22 C23 1.399(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C15 H15 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.393(2) . ?
C32 H32 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.385(3) . ?
C9 C10 1.410(3) . ?
C9 C45 1.516(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C24 C25 1.402(3) . ?
C23 H23 0.9500 . ?
C37 H37 0.9500 . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C2 N1 H1 126.3 . . ?
C2 N1 C12 107.43(13) . . ?
C12 N1 H1 126.3 . . ?
C20 N28 H28 126.3 . . ?
C20 N28 C22 107.33(13) . . ?
C22 N28 H28 126.3 . . ?
F42 C41 F43 106.46(13) . . ?
F42 C41 F44 107.63(13) . . ?
F42 C41 C5 113.81(14) . . ?
F43 C41 C5 110.86(13) . . ?
F44 C41 F43 105.66(13) . . ?
F44 C41 C5 111.94(13) . . ?
C12 C7 C6 105.03(14) . . ?
C8 C7 C12 118.94(15) . . ?
C8 C7 C6 135.97(16) . . ?
N1 C2 C3 136.91(15) . . ?
C6 C2 N1 110.49(14) . . ?
C6 C2 C3 111.81(14) . . ?
C6 C5 C41 119.80(14) . . ?
C4 C5 C41 130.21(15) . . ?
C4 C5 C6 109.62(14) . . ?
C14 C13 C3 120.13(15) . . ?
C18 C13 C14 118.94(15) . . ?
C18 C13 C3 120.72(14) . . ?
N1 C12 C7 108.80(14) . . ?
C11 C12 N1 129.43(16) . . ?
C11 C12 C7 121.70(16) . . ?
C7 C6 C5 143.51(15) . . ?
C2 C6 C7 108.21(14) . . ?
C2 C6 C5 108.24(14) . . ?
C34 C29 C19 119.96(15) . . ?
C30 C29 C34 118.64(15) . . ?
C30 C29 C19 121.36(14) . . ?
C26 C27 C21 135.45(16) . . ?
C26 C27 C22 119.08(15) . . ?
C22 C27 C21 105.43(14) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 C27 118.86(16) . . ?
C25 C26 H26 120.6 . . ?
C27 C21 C3 141.46(15) . . ?
C20 C21 C27 107.75(14) . . ?
C20 C21 C3 110.76(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.56(16) . . ?
C15 C14 H14 119.7 . . ?
C2 C3 C13 110.81(13) . . ?
C2 C3 C21 120.12(13) . . ?
C2 C3 C4 99.67(12) . . ?
C13 C3 C4 109.82(12) . . ?
C21 C3 C13 115.66(13) . . ?
C21 C3 C4 98.04(12) . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.24(16) . . ?
C32 C33 H33 119.9 . . ?
C40 C35 C19 119.20(14) . . ?
C36 C35 C40 118.41(15) . . ?
C36 C35 C19 122.35(15) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.86(17) . . ?
C9 C8 H8 120.1 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.48(16) . . ?
C33 C34 H34 119.8 . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.39(16) . . ?
C17 C18 H18 119.8 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.70(15) . . ?
C39 C40 H40 119.6 . . ?
C5 C4 C3 109.37(13) . . ?
C5 C4 C19 135.64(14) . . ?
C19 C4 C3 110.89(13) . . ?
N28 C20 C19 132.59(14) . . ?
C21 C20 N28 110.74(14) . . ?
C21 C20 C19 116.58(14) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.75(16) . . ?
C31 C30 H30 119.6 . . ?
C29 C19 C35 111.57(13) . . ?
C29 C19 C4 112.34(12) . . ?
C35 C19 C4 114.55(13) . . ?
C20 C19 C29 112.40(13) . . ?
C20 C19 C35 109.71(13) . . ?
C20 C19 C4 95.26(12) . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.39(17) . . ?
C38 C39 H39 119.8 . . ?
N28 C22 C27 108.73(14) . . ?
N28 C22 C23 129.31(15) . . ?
C23 C22 C27 121.96(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.38(16) . . ?
C16 C17 H17 119.8 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.78(16) . . ?
C15 C16 H16 120.1 . . ?
C12 C11 H11 121.1 . . ?
C10 C11 C12 117.76(17) . . ?
C10 C11 H11 121.1 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.27(17) . . ?
C32 C31 H31 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.94(17) . . ?
C16 C15 H15 120.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.80(16) . . ?
C37 C36 H36 119.6 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.58(16) . . ?
C31 C32 H32 120.2 . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.25(16) . . ?
C37 C38 H38 120.4 . . ?
C8 C9 C10 119.65(17) . . ?
C8 C9 C45 120.48(18) . . ?
C10 C9 C45 119.87(17) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.55(17) . . ?
C25 C24 H24 119.2 . . ?
C22 C23 H23 121.3 . . ?
C24 C23 C22 117.43(17) . . ?
C24 C23 H23 121.3 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.40(16) . . ?
C38 C37 H37 119.8 . . ?
C26 C25 C24 121.12(17) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C11 C10 C9 122.06(17) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C45 H45A 109.5 . . ?
C9 C45 H45B 109.5 . . ?
C9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
F42 C41 C5 C6 170.26(13) . . . . ?
F42 C41 C5 C4 -17.5(2) . . . . ?
F43 C41 C5 C6 50.29(19) . . . . ?
F43 C41 C5 C4 -137.43(17) . . . . ?
F44 C41 C5 C6 -67.42(19) . . . . ?
F44 C41 C5 C4 104.87(19) . . . . ?
N1 C2 C6 C7 -0.96(18) . . . . ?
N1 C2 C6 C5 -179.14(13) . . . . ?
N1 C2 C3 C13 -64.2(2) . . . . ?
N1 C2 C3 C21 75.0(2) . . . . ?
N1 C2 C3 C4 -179.80(18) . . . . ?
N1 C12 C11 C10 -177.88(17) . . . . ?
N28 C20 C19 C29 -83.7(2) . . . . ?
N28 C20 C19 C35 41.1(2) . . . . ?
N28 C20 C19 C4 159.51(17) . . . . ?
N28 C22 C23 C24 -179.80(16) . . . . ?
C41 C5 C6 C7 -5.8(3) . . . . ?
C41 C5 C6 C2 171.34(14) . . . . ?
C41 C5 C4 C3 -177.93(15) . . . . ?
C41 C5 C4 C19 -23.7(3) . . . . ?
C7 C12 C11 C10 -1.3(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C45 179.63(18) . . . . ?
C2 N1 C12 C7 -2.28(17) . . . . ?
C2 N1 C12 C11 174.60(17) . . . . ?
C2 C3 C4 C5 9.67(16) . . . . ?
C2 C3 C4 C19 -151.31(12) . . . . ?
C5 C4 C19 C29 116.7(2) . . . . ?
C5 C4 C19 C35 -12.0(3) . . . . ?
C5 C4 C19 C20 -126.45(19) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C3 C4 C5 -106.71(15) . . . . ?
C13 C3 C4 C19 92.30(15) . . . . ?
C13 C18 C17 C16 0.1(3) . . . . ?
C12 N1 C2 C6 2.02(18) . . . . ?
C12 N1 C2 C3 170.52(18) . . . . ?
C12 C7 C6 C2 -0.46(18) . . . . ?
C12 C7 C6 C5 176.6(2) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C12 C11 C10 C9 -0.4(3) . . . . ?
C6 C7 C12 N1 1.68(17) . . . . ?
C6 C7 C12 C11 -175.50(15) . . . . ?
C6 C7 C8 C9 175.62(18) . . . . ?
C6 C2 C3 C13 104.24(15) . . . . ?
C6 C2 C3 C21 -116.65(16) . . . . ?
C6 C2 C3 C4 -11.40(16) . . . . ?
C6 C5 C4 C3 -5.04(17) . . . . ?
C6 C5 C4 C19 149.15(17) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C27 C26 C25 C24 -0.6(3) . . . . ?
C27 C21 C3 C2 -54.2(3) . . . . ?
C27 C21 C3 C13 83.0(2) . . . . ?
C27 C21 C3 C4 -160.4(2) . . . . ?
C27 C21 C20 N28 0.95(18) . . . . ?
C27 C21 C20 C19 177.91(13) . . . . ?
C27 C22 C23 C24 0.1(2) . . . . ?
C26 C27 C21 C3 -1.2(4) . . . . ?
C26 C27 C21 C20 -178.93(18) . . . . ?
C26 C27 C22 N28 179.31(14) . . . . ?
C26 C27 C22 C23 -0.6(2) . . . . ?
C21 C27 C26 C25 178.19(18) . . . . ?
C21 C27 C22 N28 1.23(17) . . . . ?
C21 C27 C22 C23 -178.68(15) . . . . ?
C21 C3 C4 C5 132.24(14) . . . . ?
C21 C3 C4 C19 -28.75(15) . . . . ?
C21 C20 C19 C29 100.17(16) . . . . ?
C21 C20 C19 C35 -135.07(15) . . . . ?
C21 C20 C19 C4 -16.63(17) . . . . ?
C14 C13 C3 C2 -21.9(2) . . . . ?
C14 C13 C3 C21 -162.95(15) . . . . ?
C14 C13 C3 C4 87.28(18) . . . . ?
C14 C13 C18 C17 -0.2(2) . . . . ?
C3 C2 C6 C7 -172.53(13) . . . . ?
C3 C2 C6 C5 9.29(18) . . . . ?
C3 C13 C14 C15 -174.69(15) . . . . ?
C3 C13 C18 C17 174.63(15) . . . . ?
C3 C21 C20 N28 -177.54(13) . . . . ?
C3 C21 C20 C19 -0.6(2) . . . . ?
C3 C4 C19 C29 -89.37(15) . . . . ?
C3 C4 C19 C35 141.96(13) . . . . ?
C3 C4 C19 C20 27.47(15) . . . . ?
C35 C40 C39 C38 -0.3(3) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C8 C7 C12 N1 179.20(15) . . . . ?
C8 C7 C12 C11 2.0(2) . . . . ?
C8 C7 C6 C2 -177.34(18) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C34 C29 C30 C31 -1.2(2) . . . . ?
C34 C29 C19 C35 83.10(18) . . . . ?
C34 C29 C19 C4 -47.1(2) . . . . ?
C34 C29 C19 C20 -153.16(15) . . . . ?
C34 C33 C32 C31 -1.0(3) . . . . ?
C18 C13 C14 C15 0.1(2) . . . . ?
C18 C13 C3 C2 163.39(14) . . . . ?
C18 C13 C3 C21 22.3(2) . . . . ?
C18 C13 C3 C4 -87.47(17) . . . . ?
C18 C17 C16 C15 0.0(3) . . . . ?
C40 C35 C19 C29 175.92(14) . . . . ?
C40 C35 C19 C4 -55.0(2) . . . . ?
C40 C35 C19 C20 50.68(19) . . . . ?
C40 C35 C36 C37 2.0(3) . . . . ?
C40 C39 C38 C37 1.1(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C4 C5 C6 C2 -2.41(18) . . . . ?
C20 N28 C22 C27 -0.69(17) . . . . ?
C20 N28 C22 C23 179.21(17) . . . . ?
C20 C21 C3 C2 123.44(16) . . . . ?
C20 C21 C3 C13 -99.31(16) . . . . ?
C20 C21 C3 C4 17.29(16) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
C30 C29 C19 C35 -94.46(18) . . . . ?
C30 C29 C19 C4 135.33(15) . . . . ?
C30 C29 C19 C20 29.3(2) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C19 C29 C34 C33 -175.95(15) . . . . ?
C19 C29 C30 C31 176.39(15) . . . . ?
C19 C35 C40 C39 -179.18(15) . . . . ?
C19 C35 C36 C37 179.94(16) . . . . ?
C39 C38 C37 C36 -0.2(3) . . . . ?
C22 N28 C20 C21 -0.17(18) . . . . ?
C22 N28 C20 C19 -176.47(16) . . . . ?
C22 C27 C26 C25 0.8(2) . . . . ?
C22 C27 C21 C3 176.40(19) . . . . ?
C22 C27 C21 C20 -1.32(17) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C36 C35 C40 C39 -1.2(2) . . . . ?
C36 C35 C19 C29 -2.0(2) . . . . ?
C36 C35 C19 C4 127.10(16) . . . . ?
C36 C35 C19 C20 -127.19(16) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C25 C24 C23 C22 0.2(3) . . . . ?
C45 C9 C10 C11 -178.91(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.114 664.0 108.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.361
_oxdiff_exptl_absorpt_empirical_full_min 0.514
