# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kanamoto240229_auto
_database_code_depnum_ccdc_archive 'CCDC 2404102'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 F6 I N2 O4'
_chemical_formula_sum            'C20 H15 F6 I N2 O4'
_chemical_formula_weight         588.24
_chemical_melting_point          461
_chemical_oxdiff_formula         C20H15F6I1N2O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.32510(10)
_cell_length_b                   8.88170(10)
_cell_length_c                   14.9449(2)
_cell_angle_alpha                73.4200(10)
_cell_angle_beta                 86.6070(10)
_cell_angle_gamma                82.9770(10)
_cell_volume                     1050.81(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44328
_cell_measurement_temperature    99.8(3)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.3980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.415
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(3)
_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 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  89.00   0.50    0.21    --   12.22  38.00-180.00  182
  2  ω     -2.00  60.00   0.50    0.21    --   12.22  57.00-180.00  124
  3  ω     -9.00  24.00   0.50    0.21    --   12.22  74.00 -73.65   66
  4  ω     -2.00  60.00   0.50    0.21    --   12.22  57.00  60.00  124
  5  ω     -2.00  89.00   0.50    0.21    --   12.22  38.00   0.00  182
  6  ω     -2.00  81.00   0.50    0.21    --   12.22  38.00-150.00  166
  7  ω     22.00  71.00   0.50    0.21    --  -10.03  19.00-120.00   98
  8  ω     22.00  71.00   0.50    0.21    --  -10.03  19.00 -90.00   98
  9  ω     22.00  71.00   0.50    0.21    --  -10.03  19.00  30.00   98
 10  ω    -33.00  21.00   0.50    0.21    --  -10.03  77.00  90.00  108
 11  ω     22.00  71.00   0.50    0.21    --  -10.03  19.00 150.00   98
 12  ω     22.00  71.00   0.50    0.21    --  -10.03  19.00 120.00   98
 13  ω    -90.00 -16.00   0.50    0.21    --  -10.03 -19.00  90.00  148
 14  ω    -41.00   8.00   0.50    0.21    --  -10.03  93.00   9.00   98
 15  ω    -54.00   5.00   0.50    0.21    --  -10.03 -57.00-150.00  118
 16  ω    -54.00   5.00   0.50    0.21    --  -10.03 -57.00 -30.00  118
 17  ω    -54.00   5.00   0.50    0.21    --  -10.03 -57.00   0.00  118
 18  ω    -90.00 -16.00   0.50    0.21    --  -10.03 -19.00 150.00  148
 19  ω    -54.00   5.00   0.50    0.21    --  -10.03 -57.00 -90.00  118
 20  ω    -54.00   5.00   0.50    0.21    --  -10.03 -57.00-180.00  118
 21  ω    -68.00 -16.00   0.50    0.21    --   12.22 -19.00-120.00  104
 22  ω    -15.00  35.00   0.50    0.21    --   12.22 -77.00-180.00  100
 23  ω    -15.00  35.00   0.50    0.21    --   12.22 -77.00   0.00  100
 24  ω    -54.00  27.00   0.50    0.21    --   12.22 -57.00  30.00  162
 25  ω    -19.00   7.00   0.50    0.21    --   12.22  95.00 145.82   52
 26  ω    -68.00 -16.00   0.50    0.21    --   12.22 -19.00  60.00  104
 27  ω    -15.00  35.00   0.50    0.21    --   12.22 -77.00  90.00  100
 28  ω     -4.00  41.00   0.50    0.21    --   12.22 -90.00  78.85   90
 29  ω      0.00  44.00   0.50    0.21    --   12.22 -95.00 138.17   88
 30  ω      0.00  44.00   0.50    0.21    --   12.22 -95.00  49.55   88
 31  ω     -1.00  43.00   0.50    0.21    --   12.22 -94.00  12.65   88
 32  ω     -2.00  43.00   0.50    0.21    --   12.22 -93.00 -24.16   90
 33  ω     -1.00  43.00   0.50    0.21    --   12.22 -94.00 -41.13   88
 34  ω     26.00  66.00   0.50    0.21    --   12.22-135.00 -93.55   80
 35  ω      0.00  44.00   0.50    0.21    --   12.22 -95.00 -92.65   88
 36  ω     -2.00  43.00   0.50    0.21    --   12.22 -93.00-163.40   90
;
_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      -0.0504205000
_diffrn_orient_matrix_UB_12      -0.0169860000
_diffrn_orient_matrix_UB_13      -0.0316935000
_diffrn_orient_matrix_UB_21      -0.0127020000
_diffrn_orient_matrix_UB_22      -0.0729330000
_diffrn_orient_matrix_UB_23      0.0330917000
_diffrn_orient_matrix_UB_31      -0.0683411000
_diffrn_orient_matrix_UB_32      0.0376900000
_diffrn_orient_matrix_UB_33      0.0188220000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5804
_reflns_number_total             6176
_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 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+0.4706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0417
_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:
 C00O(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00Q(H00Q), C00R(H00R),
 C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00U(H00C,H00D,H00E), C00W(H00F,H00H,H00L)
;
_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
I001 I 0.72521(2) 0.55289(2) 0.33694(2) 0.01038(3) Uani 1 1 d . . . . .
F002 F 1.06269(11) 0.57219(12) 0.11884(7) 0.0263(2) Uani 1 1 d . . . . .
F003 F 1.04615(12) 0.82472(12) 0.08978(7) 0.0297(2) Uani 1 1 d . . . . .
F004 F 0.64284(13) 0.84658(11) 0.00167(7) 0.0328(2) Uani 1 1 d . . . . .
O005 O 0.33698(11) 0.55143(12) 0.35516(7) 0.01607(19) Uani 1 1 d . . . . .
O006 O 0.83070(12) 0.71354(11) 0.22325(7) 0.01499(19) Uani 1 1 d . . . . .
F007 F 0.74038(13) 0.98280(10) 0.07927(7) 0.0300(2) Uani 1 1 d . . . . .
F008 F 0.54544(11) 0.84429(12) 0.13874(8) 0.0336(2) Uani 1 1 d . . . . .
O009 O 0.87982(11) -0.00617(11) 0.61502(7) 0.01493(19) Uani 1 1 d . . . . .
F00A F 0.95611(12) 0.72146(14) -0.00838(6) 0.0333(2) Uani 1 1 d . . . . .
O00B O 0.63805(12) -0.08739(12) 0.67271(7) 0.0201(2) Uani 1 1 d . . . . .
N00C N 0.62603(13) 0.36154(13) 0.43571(8) 0.0117(2) Uani 1 1 d . . . . .
N00D N 0.73261(13) 0.24716(13) 0.48894(8) 0.0119(2) Uani 1 1 d . . . . .
C00E C 0.46917(15) 0.33003(15) 0.46107(9) 0.0113(2) Uani 1 1 d . . . . .
C00F C 0.47474(15) 0.18876(15) 0.53309(9) 0.0116(2) Uani 1 1 d . . . . .
C00G C 0.60644(16) 0.32375(16) 0.24072(10) 0.0149(3) Uani 1 1 d . . . . .
H00G H 0.571538 0.266761 0.301253 0.018 Uiso 1 1 calc R U . . .
C00H C 0.32265(16) 0.41587(16) 0.42407(9) 0.0130(2) Uani 1 1 d . . . . .
C00I C 0.18635(16) 0.20824(16) 0.53378(10) 0.0153(3) Uani 1 1 d . . . . .
H00I H 0.087312 0.167091 0.557210 0.018 Uiso 1 1 calc R U . . .
C00J C 0.18194(16) 0.35269(16) 0.46186(10) 0.0147(3) Uani 1 1 d . . . . .
H00J H 0.080406 0.407016 0.439254 0.018 Uiso 1 1 calc R U . . .
C00K C 0.32950(16) 0.12547(16) 0.57084(9) 0.0140(2) Uani 1 1 d . . . . .
H00K H 0.330601 0.029723 0.619803 0.017 Uiso 1 1 calc R U . . .
C00L C 0.64420(15) 0.14441(15) 0.54744(9) 0.0119(2) Uani 1 1 d . . . . .
C00M C 0.68057(15) 0.45984(15) 0.22705(9) 0.0122(2) Uani 1 1 d . . . . .
C00N C 0.71801(16) 0.00486(16) 0.61821(9) 0.0131(2) Uani 1 1 d . . . . .
C00O C 0.96378(17) -0.13873(16) 0.68351(10) 0.0175(3) Uani 1 1 d . . . . .
H00A H 1.070673 -0.169558 0.657345 0.021 Uiso 1 1 calc R U . . .
H00B H 0.900302 -0.230389 0.697828 0.021 Uiso 1 1 calc R U . . .
C00P C 0.72995(16) 0.54982(16) 0.13997(9) 0.0135(2) Uani 1 1 d . . . . .
C00Q C 0.58465(17) 0.27303(17) 0.16275(10) 0.0177(3) Uani 1 1 d . . . . .
H00Q H 0.534162 0.179893 0.169713 0.021 Uiso 1 1 calc R U . . .
C00R C 0.63632(17) 0.35784(17) 0.07505(10) 0.0186(3) Uani 1 1 d . . . . .
H00R H 0.623151 0.320820 0.022532 0.022 Uiso 1 1 calc R U . . .
C00S C 0.80258(16) 0.70223(16) 0.13506(9) 0.0138(2) Uani 1 1 d . . . . .
C00T C 0.70707(17) 0.49617(17) 0.06289(10) 0.0166(3) Uani 1 1 d . . . . .
H00T H 0.739926 0.554348 0.002184 0.020 Uiso 1 1 calc R U . . .
C00U C 0.19020(17) 0.63803(18) 0.31423(11) 0.0212(3) Uani 1 1 d . . . . .
H00C H 0.215908 0.730225 0.263506 0.032 Uiso 1 1 calc R U . . .
H00D H 0.122203 0.673216 0.361845 0.032 Uiso 1 1 calc R U . . .
H00E H 0.132010 0.569943 0.289328 0.032 Uiso 1 1 calc R U . . .
C00V C 0.96804(18) 0.70661(18) 0.08255(10) 0.0203(3) Uani 1 1 d . . . . .
C00W C 0.9866(2) -0.0952(2) 0.77182(11) 0.0273(3) Uani 1 1 d . . . . .
H00F H 1.044799 -0.001294 0.757102 0.041 Uiso 1 1 calc R U . . .
H00H H 1.049205 -0.183288 0.815584 0.041 Uiso 1 1 calc R U . . .
H00L H 0.880575 -0.072659 0.800251 0.041 Uiso 1 1 calc R U . . .
C00X C 0.68234(19) 0.84618(17) 0.08729(11) 0.0217(3) 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
I001 O006 2.1072(9) . ?
I001 N00C 2.1250(11) . ?
I001 C00M 2.1072(13) . ?
F002 C00V 1.3384(18) . ?
F003 C00V 1.3323(17) . ?
F004 C00X 1.3389(18) . ?
O005 C00H 1.3555(16) . ?
O005 C00U 1.4314(16) . ?
O006 C00S 1.3855(16) . ?
F007 C00X 1.3318(17) . ?
F008 C00X 1.3356(19) . ?
O009 C00N 1.3376(16) . ?
O009 C00O 1.4554(16) . ?
F00A C00V 1.3358(17) . ?
O00B C00N 1.2108(16) . ?
N00C N00D 1.3617(15) . ?
N00C C00E 1.3775(16) . ?
N00D C00L 1.3310(17) . ?
C00E C00F 1.3985(18) . ?
C00E C00H 1.4095(18) . ?
C00F C00K 1.4145(18) . ?
C00F C00L 1.4294(18) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.3821(18) . ?
C00G C00Q 1.3922(19) . ?
C00H C00J 1.3812(18) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.4173(19) . ?
C00I C00K 1.3780(19) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00N 1.4748(18) . ?
C00M C00P 1.3874(18) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00W 1.505(2) . ?
C00P C00S 1.5302(18) . ?
C00P C00T 1.3971(19) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.385(2) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.388(2) . ?
C00S C00V 1.5435(19) . ?
C00S C00X 1.5483(19) . ?
C00T H00T 0.9500 . ?
C00U H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00L 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
O006 I001 N00C 169.28(4) . . ?
C00M I001 O006 79.42(4) . . ?
C00M I001 N00C 90.72(5) . . ?
C00H O005 C00U 116.82(11) . . ?
C00S O006 I001 116.57(8) . . ?
C00N O009 C00O 116.64(10) . . ?
N00D N00C I001 116.95(8) . . ?
N00D N00C C00E 110.47(10) . . ?
C00E N00C I001 132.53(9) . . ?
C00L N00D N00C 106.43(10) . . ?
N00C C00E C00F 107.94(11) . . ?
N00C C00E C00H 129.38(12) . . ?
C00F C00E C00H 122.66(12) . . ?
C00E C00F C00K 119.99(12) . . ?
C00E C00F C00L 103.44(11) . . ?
C00K C00F C00L 136.56(12) . . ?
C00M C00G H00G 121.1 . . ?
C00M C00G C00Q 117.73(13) . . ?
C00Q C00G H00G 121.1 . . ?
O005 C00H C00E 115.74(11) . . ?
O005 C00H C00J 127.64(12) . . ?
C00J C00H C00E 116.62(12) . . ?
C00J C00I H00I 118.9 . . ?
C00K C00I H00I 118.9 . . ?
C00K C00I C00J 122.20(12) . . ?
C00H C00J C00I 121.16(12) . . ?
C00H C00J H00J 119.4 . . ?
C00I C00J H00J 119.4 . . ?
C00F C00K H00K 121.3 . . ?
C00I C00K C00F 117.35(12) . . ?
C00I C00K H00K 121.3 . . ?
N00D C00L C00F 111.71(11) . . ?
N00D C00L C00N 122.25(11) . . ?
C00F C00L C00N 126.03(12) . . ?
C00G C00M I001 122.94(10) . . ?
C00G C00M C00P 123.51(12) . . ?
C00P C00M I001 113.53(9) . . ?
O009 C00N C00L 112.57(11) . . ?
O00B C00N O009 124.91(12) . . ?
O00B C00N C00L 122.51(12) . . ?
O009 C00O H00A 109.5 . . ?
O009 C00O H00B 109.5 . . ?
O009 C00O C00W 110.56(12) . . ?
H00A C00O H00B 108.1 . . ?
C00W C00O H00A 109.5 . . ?
C00W C00O H00B 109.5 . . ?
C00M C00P C00S 117.65(12) . . ?
C00M C00P C00T 117.62(12) . . ?
C00T C00P C00S 124.72(12) . . ?
C00G C00Q H00Q 119.9 . . ?
C00R C00Q C00G 120.26(13) . . ?
C00R C00Q H00Q 119.9 . . ?
C00Q C00R H00R 119.6 . . ?
C00Q C00R C00T 120.89(13) . . ?
C00T C00R H00R 119.6 . . ?
O006 C00S C00P 111.59(11) . . ?
O006 C00S C00V 106.33(11) . . ?
O006 C00S C00X 107.64(11) . . ?
C00P C00S C00V 110.73(11) . . ?
C00P C00S C00X 109.30(11) . . ?
C00V C00S C00X 111.20(11) . . ?
C00P C00T H00T 120.0 . . ?
C00R C00T C00P 119.96(13) . . ?
C00R C00T H00T 120.0 . . ?
O005 C00U H00C 109.5 . . ?
O005 C00U H00D 109.5 . . ?
O005 C00U H00E 109.5 . . ?
H00C C00U H00D 109.5 . . ?
H00C C00U H00E 109.5 . . ?
H00D C00U H00E 109.5 . . ?
F002 C00V C00S 109.72(11) . . ?
F003 C00V F002 107.08(12) . . ?
F003 C00V F00A 107.36(12) . . ?
F003 C00V C00S 112.18(12) . . ?
F00A C00V F002 107.20(12) . . ?
F00A C00V C00S 113.01(12) . . ?
C00O C00W H00F 109.5 . . ?
C00O C00W H00H 109.5 . . ?
C00O C00W H00L 109.5 . . ?
H00F C00W H00H 109.5 . . ?
H00F C00W H00L 109.5 . . ?
H00H C00W H00L 109.5 . . ?
F004 C00X C00S 113.22(12) . . ?
F007 C00X F004 107.20(12) . . ?
F007 C00X F008 107.56(12) . . ?
F007 C00X C00S 112.11(12) . . ?
F008 C00X F004 107.26(13) . . ?
F008 C00X C00S 109.23(12) . . ?

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
I001 O006 C00S C00P -12.52(13) . . . . ?
I001 O006 C00S C00V -133.35(9) . . . . ?
I001 O006 C00S C00X 107.40(10) . . . . ?
I001 N00C N00D C00L 177.54(8) . . . . ?
I001 N00C C00E C00F -177.63(9) . . . . ?
I001 N00C C00E C00H 3.5(2) . . . . ?
I001 C00M C00P C00S -1.92(15) . . . . ?
I001 C00M C00P C00T 179.21(10) . . . . ?
O005 C00H C00J C00I 179.58(12) . . . . ?
O006 C00S C00V F002 70.25(14) . . . . ?
O006 C00S C00V F003 -48.64(15) . . . . ?
O006 C00S C00V F00A -170.19(12) . . . . ?
O006 C00S C00X F004 -178.66(12) . . . . ?
O006 C00S C00X F007 59.91(15) . . . . ?
O006 C00S C00X F008 -59.21(15) . . . . ?
N00C N00D C00L C00F 0.63(14) . . . . ?
N00C N00D C00L C00N -178.50(11) . . . . ?
N00C C00E C00F C00K -178.08(11) . . . . ?
N00C C00E C00F C00L 0.85(14) . . . . ?
N00C C00E C00H O005 -1.9(2) . . . . ?
N00C C00E C00H C00J 178.04(13) . . . . ?
N00D N00C C00E C00F -0.54(14) . . . . ?
N00D N00C C00E C00H -179.42(13) . . . . ?
N00D C00L C00N O009 -1.05(18) . . . . ?
N00D C00L C00N O00B 178.62(13) . . . . ?
C00E N00C N00D C00L -0.06(14) . . . . ?
C00E C00F C00K C00I 0.05(19) . . . . ?
C00E C00F C00L N00D -0.93(14) . . . . ?
C00E C00F C00L C00N 178.16(12) . . . . ?
C00E C00H C00J C00I -0.39(19) . . . . ?
C00F C00E C00H O005 179.32(12) . . . . ?
C00F C00E C00H C00J -0.70(19) . . . . ?
C00F C00L C00N O009 179.95(12) . . . . ?
C00F C00L C00N O00B -0.4(2) . . . . ?
C00G C00M C00P C00S 176.95(12) . . . . ?
C00G C00M C00P C00T -1.9(2) . . . . ?
C00G C00Q C00R C00T -1.5(2) . . . . ?
C00H C00E C00F C00K 0.89(19) . . . . ?
C00H C00E C00F C00L 179.82(12) . . . . ?
C00J C00I C00K C00F -1.1(2) . . . . ?
C00K C00F C00L N00D 177.73(14) . . . . ?
C00K C00F C00L C00N -3.2(2) . . . . ?
C00K C00I C00J C00H 1.3(2) . . . . ?
C00L C00F C00K C00I -178.45(14) . . . . ?
C00M C00G C00Q C00R 0.0(2) . . . . ?
C00M C00P C00S O006 9.47(16) . . . . ?
C00M C00P C00S C00V 127.70(13) . . . . ?
C00M C00P C00S C00X -109.47(14) . . . . ?
C00M C00P C00T C00R 0.3(2) . . . . ?
C00N O009 C00O C00W -88.70(15) . . . . ?
C00O O009 C00N O00B -0.8(2) . . . . ?
C00O O009 C00N C00L 178.87(11) . . . . ?
C00P C00S C00V F002 -51.14(15) . . . . ?
C00P C00S C00V F003 -170.03(11) . . . . ?
C00P C00S C00V F00A 68.42(16) . . . . ?
C00P C00S C00X F004 -57.30(16) . . . . ?
C00P C00S C00X F007 -178.74(12) . . . . ?
C00P C00S C00X F008 62.15(15) . . . . ?
C00Q C00G C00M I001 -179.47(10) . . . . ?
C00Q C00G C00M C00P 1.8(2) . . . . ?
C00Q C00R C00T C00P 1.3(2) . . . . ?
C00S C00P C00T C00R -178.44(13) . . . . ?
C00T C00P C00S O006 -171.75(12) . . . . ?
C00T C00P C00S C00V -53.51(17) . . . . ?
C00T C00P C00S C00X 69.32(16) . . . . ?
C00U O005 C00H C00E 177.95(12) . . . . ?
C00U O005 C00H C00J -2.0(2) . . . . ?
C00V C00S C00X F004 65.25(16) . . . . ?
C00V C00S C00X F007 -56.19(16) . . . . ?
C00V C00S C00X F008 -175.30(12) . . . . ?
C00X C00S C00V F002 -172.86(12) . . . . ?
C00X C00S C00V F003 68.25(15) . . . . ?
C00X C00S C00V F00A -53.29(16) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_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 1.979
_oxdiff_exptl_absorpt_empirical_full_min 0.643
