# Supplementary Information (SI) 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_hw-1126-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2364779'
loop_
_audit_author_name
_audit_author_address
cxq
;Nanjing Tech
China
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        P1
_chemical_formula_moiety         'C30 H23 F7 N2 O S'
_chemical_formula_sum            'C30 H23 F7 N2 O S'
_chemical_formula_weight         592.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N S F O'
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      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                   6.9880(2)
_cell_length_b                   12.2498(4)
_cell_length_c                   16.3380(6)
_cell_angle_alpha                105.013(3)
_cell_angle_beta                 90.608(3)
_cell_angle_gamma                93.178(2)
_cell_volume                     1348.29(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6487
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.9870
_cell_measurement_theta_min      2.7590
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8377
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        63.998
_diffrn_reflns_theta_max         63.998
_diffrn_reflns_theta_min         2.801
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_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    -78.00  28.00   1.00    1.00    --  -41.73  19.00 120.00  106
  2  ω    -65.00 -10.00   1.00    1.00    --  -41.73 125.00  90.00   55
  3  ω   -114.00 -29.00   1.00    1.00    --  -41.73 -38.00 -60.00   85
  4  ω     25.00  94.00   1.00    1.00    --   41.73-125.00 -90.00   69
  5  ω     55.00  84.00   1.00    1.00    --   41.73-129.00  80.00   29
  6  ω     25.00 100.00   1.00    1.75    --  106.33 -94.00 120.00   75
  7  ω    116.00 172.00   1.00    1.75    --  106.33  30.00-180.00   56
  8  ω    107.00 172.00   1.00    1.75    --  106.33 125.00-180.00   65
  9  ω     45.00  88.00   1.00    1.75    --  106.33-125.00   0.00   43
 10  ω    111.00 151.00   1.00    1.75    --  106.33 125.00 120.00   40
 11  ω     85.00 178.00   1.00    1.75    --  106.33  30.00-120.00   93
 12  ω     73.00 112.00   1.00    1.75    --  106.33-125.00 -30.00   39
 13  ω     52.00 117.00   1.00    1.75    --  106.33-125.00  60.00   65
 14  ω     26.00  64.00   1.00    1.75    --  106.33 -94.00 150.00   38
 15  ω     84.00 109.00   1.00    1.75    --  106.33 -94.00 150.00   25
 16  ω     36.00 131.00   1.00    1.75    --  106.33 -61.00 150.00   95
 17  ω    120.00 178.00   1.00    1.75    --  106.33  30.00 120.00   58
 18  ω    142.00 178.00   1.00    1.75    --  106.33  45.00 -60.00   36
 19  ω     84.00 130.00   1.00    1.75    --  106.33  45.00 -60.00   46
;
_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      0.0060155000
_diffrn_orient_matrix_UB_12      -0.1271883000
_diffrn_orient_matrix_UB_13      -0.0439701000
_diffrn_orient_matrix_UB_21      0.0002845000
_diffrn_orient_matrix_UB_22      -0.0266390000
_diffrn_orient_matrix_UB_23      0.0871246000
_diffrn_orient_matrix_UB_31      -0.2207892000
_diffrn_orient_matrix_UB_32      -0.0113626000
_diffrn_orient_matrix_UB_33      -0.0036165000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4161
_reflns_number_total             4452
_reflns_odcompleteness_completeness 99.79
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_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         1.359
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.026
_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)+(0.1548P)²+4.3423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C011(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C012(H01E,H01F,H01G), C014(H01H,H01I,H01J)
;
_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
S001 S -0.39592(14) 0.52643(9) 0.10752(7) 0.0341(3) Uani 1 1 d . . . . .
F002 F 0.2872(4) 1.0269(2) 0.31347(18) 0.0417(7) Uani 1 1 d . . . . .
F003 F 0.3908(4) 0.8102(2) 0.13128(17) 0.0449(7) Uani 1 1 d . . . . .
O004 O 0.7197(4) 0.7573(2) 0.43697(18) 0.0307(7) Uani 1 1 d . . . . .
F005 F 0.1055(5) 1.0410(3) 0.1692(2) 0.0585(9) Uani 1 1 d . . . . .
N006 N 0.5625(5) 0.8671(3) 0.3633(2) 0.0247(7) Uani 1 1 d . . . . .
N007 N 0.4426(5) 0.6937(3) 0.3526(2) 0.0240(7) Uani 1 1 d . . . . .
F008 F 0.5733(5) 1.0288(3) 0.0969(2) 0.0672(10) Uani 1 1 d . . . . .
F009 F 0.2078(6) 0.9292(3) 0.0519(2) 0.0672(10) Uani 1 1 d . . . . .
F00A F 0.4531(6) 1.1501(3) 0.1998(2) 0.0679(10) Uani 1 1 d . . . . .
F00B F 0.3587(6) 1.1380(3) 0.0720(3) 0.0741(11) Uani 1 1 d . . . . .
C00C C 0.1395(5) 0.5696(3) 0.2160(2) 0.0241(8) Uani 1 1 d . . . . .
H00C H 0.249305 0.527866 0.217996 0.029 Uiso 1 1 calc R U . . .
C00D C 0.3982(5) 0.8468(3) 0.3091(3) 0.0243(8) Uani 1 1 d . . . . .
C00E C -0.0136(6) 0.7455(3) 0.2544(3) 0.0265(9) Uani 1 1 d . . . . .
H00E H -0.012922 0.823015 0.284589 0.032 Uiso 1 1 calc R U . . .
C00F C 0.1481(5) 0.6834(3) 0.2576(2) 0.0244(8) Uani 1 1 d . . . . .
C00G C 0.5928(6) 0.7715(3) 0.3911(3) 0.0256(8) Uani 1 1 d . . . . .
C00H C 0.3229(5) 0.7407(3) 0.3040(2) 0.0230(8) Uani 1 1 d . . . . .
C00I C 0.4171(6) 0.5849(3) 0.3709(2) 0.0258(9) Uani 1 1 d . . . . .
C00J C -0.0248(6) 0.5131(3) 0.1708(3) 0.0251(8) Uani 1 1 d . . . . .
C00K C 0.6849(5) 0.9686(3) 0.3858(3) 0.0248(8) Uani 1 1 d . . . . .
C00L C -0.1799(5) 0.5779(3) 0.1647(3) 0.0259(8) Uani 1 1 d . . . . .
C00M C -0.1733(6) 0.6931(3) 0.2071(3) 0.0277(9) Uani 1 1 d . . . . .
H00M H -0.280805 0.735895 0.203322 0.033 Uiso 1 1 calc R U . . .
C00N C 0.7390(6) 1.0143(3) 0.4697(3) 0.0268(9) Uani 1 1 d . . . . .
H00N H 0.696003 0.978885 0.512056 0.032 Uiso 1 1 calc R U . . .
C00O C 0.5613(6) 0.5102(4) 0.3504(3) 0.0316(9) Uani 1 1 d . . . . .
H00O H 0.673367 0.529652 0.323610 0.038 Uiso 1 1 calc R U . . .
C00P C 0.3351(6) 0.9274(3) 0.2647(3) 0.0297(9) Uani 1 1 d . . . . .
C00Q C -0.0224(6) 0.3850(3) 0.1312(3) 0.0292(9) Uani 1 1 d . . . . .
C00R C 0.7460(6) 1.0195(3) 0.3234(3) 0.0286(9) Uani 1 1 d . . . . .
H00R H 0.710612 0.986258 0.265664 0.034 Uiso 1 1 calc R U . . .
C00S C 0.8583(6) 1.1137(3) 0.4916(3) 0.0315(9) Uani 1 1 d . . . . .
H00S H 0.899262 1.145284 0.548857 0.038 Uiso 1 1 calc R U . . .
C00T C 0.8605(6) 1.1204(3) 0.3465(3) 0.0333(10) Uani 1 1 d . . . . .
H00T H 0.899616 1.157575 0.304629 0.040 Uiso 1 1 calc R U . . .
C00U C 0.9164(6) 1.1658(3) 0.4297(3) 0.0339(10) Uani 1 1 d . . . . .
H00U H 0.995875 1.233819 0.444879 0.041 Uiso 1 1 calc R U . . .
C00V C 0.5395(7) 0.4066(4) 0.3698(3) 0.0383(11) Uani 1 1 d . . . . .
H00V H 0.638027 0.354906 0.356403 0.046 Uiso 1 1 calc R U . . .
C00W C 0.2526(7) 0.5580(4) 0.4094(3) 0.0347(10) Uani 1 1 d . . . . .
H00W H 0.154117 0.609701 0.422869 0.042 Uiso 1 1 calc R U . . .
C00X C 0.3767(8) 0.3778(4) 0.4081(3) 0.0398(11) Uani 1 1 d . . . . .
H00X H 0.362225 0.306374 0.420814 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.2345(8) 0.4537(4) 0.4280(3) 0.0412(11) Uani 1 1 d . . . . .
H00Y H 0.122559 0.434123 0.454758 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.3253(7) 0.9083(4) 0.1799(3) 0.0375(10) Uani 1 1 d . . . . .
C010 C -0.2269(7) 0.3313(4) 0.1088(3) 0.0416(11) Uani 1 1 d . . . . .
H01A H -0.219179 0.249830 0.080580 0.050 Uiso 1 1 calc R U . . .
H01B H -0.297396 0.337405 0.161867 0.050 Uiso 1 1 calc R U . . .
C011 C -0.3394(7) 0.3856(4) 0.0513(3) 0.0452(12) Uani 1 1 d . . . . .
H01C H -0.459392 0.339132 0.031018 0.054 Uiso 1 1 calc R U . . .
H01D H -0.262816 0.388864 0.001225 0.054 Uiso 1 1 calc R U . . .
C012 C 0.1011(7) 0.3635(4) 0.0538(3) 0.0440(12) Uani 1 1 d . . . . .
H01E H 0.048374 0.399863 0.012394 0.066 Uiso 1 1 calc R U . . .
H01F H 0.102958 0.281800 0.028427 0.066 Uiso 1 1 calc R U . . .
H01G H 0.232054 0.394956 0.070386 0.066 Uiso 1 1 calc R U . . .
C013 C 0.2601(7) 0.9863(4) 0.1308(3) 0.0416(11) Uani 1 1 d . . . . .
C014 C 0.0561(9) 0.3290(4) 0.1972(4) 0.0543(14) Uani 1 1 d . . . . .
H01H H 0.193588 0.349450 0.206834 0.081 Uiso 1 1 calc R U . . .
H01I H 0.035714 0.246597 0.176471 0.081 Uiso 1 1 calc R U . . .
H01J H -0.010832 0.355202 0.250492 0.081 Uiso 1 1 calc R U . . .
C015 C 0.4095(9) 1.0788(5) 0.1259(4) 0.0528(14) 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
S001 C00L 1.763(4) . ?
S001 C011 1.799(5) . ?
F002 C00P 1.334(5) . ?
F003 C00Z 1.363(5) . ?
O004 C00G 1.204(5) . ?
F005 C013 1.374(6) . ?
N006 C00D 1.412(5) . ?
N006 C00G 1.388(5) . ?
N006 C00K 1.431(5) . ?
N007 C00G 1.403(5) . ?
N007 C00H 1.392(5) . ?
N007 C00I 1.441(5) . ?
F008 C015 1.360(7) . ?
F009 C013 1.334(6) . ?
F00A C015 1.315(7) . ?
F00B C015 1.334(6) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.381(6) . ?
C00C C00J 1.404(6) . ?
C00D C00H 1.357(5) . ?
C00D C00P 1.453(6) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.405(6) . ?
C00E C00M 1.378(6) . ?
C00F C00H 1.473(5) . ?
C00I C00O 1.384(6) . ?
C00I C00W 1.381(6) . ?
C00J C00L 1.397(6) . ?
C00J C00Q 1.535(5) . ?
C00K C00N 1.380(6) . ?
C00K C00R 1.385(6) . ?
C00L C00M 1.400(6) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00S 1.400(6) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.386(6) . ?
C00P C00Z 1.343(7) . ?
C00Q C010 1.539(6) . ?
C00Q C012 1.514(6) . ?
C00Q C014 1.531(7) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.397(6) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.382(7) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.371(7) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C00X 1.378(7) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.387(6) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.382(7) . ?
C00Y H00Y 0.9500 . ?
C00Z C013 1.485(7) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C011 1.520(8) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C013 C015 1.516(8) . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C014 H01J 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
C00L S001 C011 101.7(2) . . ?
C00D N006 C00K 126.6(3) . . ?
C00G N006 C00D 109.6(3) . . ?
C00G N006 C00K 123.8(3) . . ?
C00G N007 C00I 121.0(3) . . ?
C00H N007 C00G 111.0(3) . . ?
C00H N007 C00I 127.8(3) . . ?
C00F C00C H00C 118.7 . . ?
C00F C00C C00J 122.7(4) . . ?
C00J C00C H00C 118.7 . . ?
N006 C00D C00P 123.3(3) . . ?
C00H C00D N006 108.3(3) . . ?
C00H C00D C00P 128.3(4) . . ?
C00F C00E H00E 120.2 . . ?
C00M C00E H00E 120.2 . . ?
C00M C00E C00F 119.5(4) . . ?
C00C C00F C00E 118.8(4) . . ?
C00C C00F C00H 121.5(4) . . ?
C00E C00F C00H 119.7(3) . . ?
O004 C00G N006 128.2(4) . . ?
O004 C00G N007 127.5(4) . . ?
N006 C00G N007 104.3(3) . . ?
N007 C00H C00F 125.1(3) . . ?
C00D C00H N007 106.8(3) . . ?
C00D C00H C00F 128.2(4) . . ?
C00O C00I N007 118.6(4) . . ?
C00W C00I N007 119.9(4) . . ?
C00W C00I C00O 121.5(4) . . ?
C00C C00J C00Q 118.3(3) . . ?
C00L C00J C00C 117.4(4) . . ?
C00L C00J C00Q 124.3(3) . . ?
C00N C00K N006 119.2(4) . . ?
C00N C00K C00R 121.1(4) . . ?
C00R C00K N006 119.7(4) . . ?
C00J C00L S001 125.3(3) . . ?
C00J C00L C00M 120.3(4) . . ?
C00M C00L S001 114.4(3) . . ?
C00E C00M C00L 121.1(4) . . ?
C00E C00M H00M 119.4 . . ?
C00L C00M H00M 119.4 . . ?
C00K C00N H00N 120.5 . . ?
C00K C00N C00S 119.0(4) . . ?
C00S C00N H00N 120.5 . . ?
C00I C00O H00O 120.6 . . ?
C00I C00O C00V 118.9(4) . . ?
C00V C00O H00O 120.6 . . ?
F002 C00P C00D 115.9(4) . . ?
F002 C00P C00Z 119.6(4) . . ?
C00Z C00P C00D 124.5(4) . . ?
C00J C00Q C010 111.1(4) . . ?
C012 C00Q C00J 109.3(3) . . ?
C012 C00Q C010 111.2(4) . . ?
C012 C00Q C014 110.8(4) . . ?
C014 C00Q C00J 108.9(4) . . ?
C014 C00Q C010 105.4(4) . . ?
C00K C00R H00R 120.4 . . ?
C00K C00R C00T 119.2(4) . . ?
C00T C00R H00R 120.4 . . ?
C00N C00S H00S 120.0 . . ?
C00U C00S C00N 119.9(4) . . ?
C00U C00S H00S 120.0 . . ?
C00R C00T H00T 120.0 . . ?
C00U C00T C00R 120.0(4) . . ?
C00U C00T H00T 120.0 . . ?
C00S C00U H00U 119.7 . . ?
C00T C00U C00S 120.7(4) . . ?
C00T C00U H00U 119.7 . . ?
C00O C00V H00V 119.6 . . ?
C00X C00V C00O 120.8(4) . . ?
C00X C00V H00V 119.6 . . ?
C00I C00W H00W 120.8 . . ?
C00I C00W C00Y 118.4(4) . . ?
C00Y C00W H00W 120.8 . . ?
C00V C00X H00X 120.3 . . ?
C00V C00X C00Y 119.3(4) . . ?
C00Y C00X H00X 120.3 . . ?
C00W C00Y H00Y 119.4 . . ?
C00X C00Y C00W 121.1(4) . . ?
C00X C00Y H00Y 119.4 . . ?
F003 C00Z C013 114.1(4) . . ?
C00P C00Z F003 118.7(4) . . ?
C00P C00Z C013 127.1(4) . . ?
C00Q C010 H01A 108.8 . . ?
C00Q C010 H01B 108.8 . . ?
H01A C010 H01B 107.7 . . ?
C011 C010 C00Q 113.7(4) . . ?
C011 C010 H01A 108.8 . . ?
C011 C010 H01B 108.8 . . ?
S001 C011 H01C 109.6 . . ?
S001 C011 H01D 109.6 . . ?
C010 C011 S001 110.3(3) . . ?
C010 C011 H01C 109.6 . . ?
C010 C011 H01D 109.6 . . ?
H01C C011 H01D 108.1 . . ?
C00Q C012 H01E 109.5 . . ?
C00Q C012 H01F 109.5 . . ?
C00Q C012 H01G 109.5 . . ?
H01E C012 H01F 109.5 . . ?
H01E C012 H01G 109.5 . . ?
H01F C012 H01G 109.5 . . ?
F005 C013 C00Z 109.5(4) . . ?
F005 C013 C015 105.8(4) . . ?
F009 C013 F005 108.6(4) . . ?
F009 C013 C00Z 110.7(4) . . ?
F009 C013 C015 108.2(4) . . ?
C00Z C013 C015 113.8(4) . . ?
C00Q C014 H01H 109.5 . . ?
C00Q C014 H01I 109.5 . . ?
C00Q C014 H01J 109.5 . . ?
H01H C014 H01I 109.5 . . ?
H01H C014 H01J 109.5 . . ?
H01I C014 H01J 109.5 . . ?
F008 C015 C013 107.9(4) . . ?
F00A C015 F008 106.8(5) . . ?
F00A C015 F00B 108.4(4) . . ?
F00A C015 C013 113.4(5) . . ?
F00B C015 F008 107.1(5) . . ?
F00B C015 C013 112.8(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
S001 C00L C00M C00E -179.9(3) . . . . ?
F002 C00P C00Z F003 174.2(4) . . . . ?
F002 C00P C00Z C013 -1.7(7) . . . . ?
F003 C00Z C013 F005 144.5(4) . . . . ?
F003 C00Z C013 F009 24.7(6) . . . . ?
F003 C00Z C013 C015 -97.4(5) . . . . ?
F005 C013 C015 F008 173.4(4) . . . . ?
F005 C013 C015 F00A 55.2(6) . . . . ?
F005 C013 C015 F00B -68.6(6) . . . . ?
N006 C00D C00H N007 -1.7(4) . . . . ?
N006 C00D C00H C00F 177.7(4) . . . . ?
N006 C00D C00P F002 -62.0(5) . . . . ?
N006 C00D C00P C00Z 117.1(5) . . . . ?
N006 C00K C00N C00S -179.8(3) . . . . ?
N006 C00K C00R C00T 178.0(4) . . . . ?
N007 C00I C00O C00V 178.5(4) . . . . ?
N007 C00I C00W C00Y -178.5(4) . . . . ?
F009 C013 C015 F008 -70.4(5) . . . . ?
F009 C013 C015 F00A 171.5(4) . . . . ?
F009 C013 C015 F00B 47.7(6) . . . . ?
C00C C00F C00H N007 -38.8(6) . . . . ?
C00C C00F C00H C00D 141.8(4) . . . . ?
C00C C00J C00L S001 177.1(3) . . . . ?
C00C C00J C00L C00M -4.2(6) . . . . ?
C00C C00J C00Q C010 162.6(4) . . . . ?
C00C C00J C00Q C012 -74.3(5) . . . . ?
C00C C00J C00Q C014 46.9(5) . . . . ?
C00D N006 C00G O004 179.1(4) . . . . ?
C00D N006 C00G N007 -0.2(4) . . . . ?
C00D N006 C00K C00N 133.6(4) . . . . ?
C00D N006 C00K C00R -46.0(6) . . . . ?
C00D C00P C00Z F003 -4.8(7) . . . . ?
C00D C00P C00Z C013 179.2(4) . . . . ?
C00E C00F C00H N007 141.9(4) . . . . ?
C00E C00F C00H C00D -37.4(6) . . . . ?
C00F C00C C00J C00L 3.8(6) . . . . ?
C00F C00C C00J C00Q -176.6(4) . . . . ?
C00F C00E C00M C00L 2.3(6) . . . . ?
C00G N006 C00D C00H 1.2(4) . . . . ?
C00G N006 C00D C00P -175.6(4) . . . . ?
C00G N006 C00K C00N -48.0(5) . . . . ?
C00G N006 C00K C00R 132.4(4) . . . . ?
C00G N007 C00H C00D 1.7(4) . . . . ?
C00G N007 C00H C00F -177.8(4) . . . . ?
C00G N007 C00I C00O -62.2(5) . . . . ?
C00G N007 C00I C00W 116.8(4) . . . . ?
C00H N007 C00G O004 179.8(4) . . . . ?
C00H N007 C00G N006 -0.9(4) . . . . ?
C00H N007 C00I C00O 123.9(4) . . . . ?
C00H N007 C00I C00W -57.1(6) . . . . ?
C00H C00D C00P F002 121.9(5) . . . . ?
C00H C00D C00P C00Z -59.1(6) . . . . ?
C00I N007 C00G O004 5.0(6) . . . . ?
C00I N007 C00G N006 -175.7(3) . . . . ?
C00I N007 C00H C00D 176.1(4) . . . . ?
C00I N007 C00H C00F -3.4(6) . . . . ?
C00I C00O C00V C00X 0.5(7) . . . . ?
C00I C00W C00Y C00X -0.4(7) . . . . ?
C00J C00C C00F C00E -0.3(6) . . . . ?
C00J C00C C00F C00H -179.6(4) . . . . ?
C00J C00L C00M C00E 1.2(6) . . . . ?
C00J C00Q C010 C011 55.4(5) . . . . ?
C00K N006 C00D C00H 179.8(4) . . . . ?
C00K N006 C00D C00P 3.0(6) . . . . ?
C00K N006 C00G O004 0.4(7) . . . . ?
C00K N006 C00G N007 -178.8(3) . . . . ?
C00K C00N C00S C00U 1.5(6) . . . . ?
C00K C00R C00T C00U 2.2(6) . . . . ?
C00L S001 C011 C010 41.4(4) . . . . ?
C00L C00J C00Q C010 -17.8(6) . . . . ?
C00L C00J C00Q C012 105.4(5) . . . . ?
C00L C00J C00Q C014 -133.4(5) . . . . ?
C00M C00E C00F C00C -2.8(6) . . . . ?
C00M C00E C00F C00H 176.5(4) . . . . ?
C00N C00K C00R C00T -1.6(6) . . . . ?
C00N C00S C00U C00T -0.9(6) . . . . ?
C00O C00I C00W C00Y 0.4(7) . . . . ?
C00O C00V C00X C00Y -0.5(7) . . . . ?
C00P C00D C00H N007 174.9(4) . . . . ?
C00P C00D C00H C00F -5.7(7) . . . . ?
C00P C00Z C013 F005 -39.4(7) . . . . ?
C00P C00Z C013 F009 -159.2(5) . . . . ?
C00P C00Z C013 C015 78.8(6) . . . . ?
C00Q C00J C00L S001 -2.5(6) . . . . ?
C00Q C00J C00L C00M 176.2(4) . . . . ?
C00Q C010 C011 S001 -69.4(5) . . . . ?
C00R C00K C00N C00S -0.2(6) . . . . ?
C00R C00T C00U C00S -1.0(6) . . . . ?
C00V C00X C00Y C00W 0.4(7) . . . . ?
C00W C00I C00O C00V -0.5(6) . . . . ?
C00Z C013 C015 F008 53.1(6) . . . . ?
C00Z C013 C015 F00A -65.1(6) . . . . ?
C00Z C013 C015 F00B 171.2(4) . . . . ?
C011 S001 C00L C00J -8.8(4) . . . . ?
C011 S001 C00L C00M 172.4(3) . . . . ?
C012 C00Q C010 C011 -66.6(5) . . . . ?
C014 C00Q C010 C011 173.2(4) . . . . ?

_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 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.604
