# Supplementary Information (SI) for ChemComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2421062'
loop_
_audit_author_name
_audit_author_address
'Zongrui Yuan'
;Tianjin University
China
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
'(1-diazo-2,2-difluoro-2-(phenylsulfonyl)ethyl)(phenyl)-iodaneyl trifluoromethanesulfonate'
_chemical_formula_moiety         'C15 H10 F5 I N2 O5 S2'
_chemical_formula_sum            'C15 H10 F5 I N2 O5 S2'
_chemical_formula_weight         584.27
_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 0.0033 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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9965(4)
_cell_length_b                   9.6084(3)
_cell_length_c                   15.2172(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.1610(10)
_cell_angle_gamma                90
_cell_volume                     2046.46(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.909
_cell_measurement_theta_min      2.507
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22518
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2741
_reflns_number_total             3592
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.096
_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     271
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.053
_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)+(0.0336P)²+6.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O3, S1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C6(H6), C2(H2), C14(H14), C12(H12), C13(H13), C5(H5),
 C3(H3), C4(H4)
;
_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
I1 I 0.38540(3) 0.48111(4) 0.33040(3) 0.05122(16) Uani 1 1 d . . . . .
S2 S 0.05450(10) 0.41740(16) 0.31253(10) 0.0513(4) Uani 1 1 d . . . . .
S1 S 0.63511(11) 0.32563(17) 0.34822(13) 0.0661(5) Uani 1 1 d . U . . .
F5 F 0.2126(2) 0.3537(4) 0.2332(2) 0.0701(10) Uani 1 1 d . . . . .
F4 F 0.1548(3) 0.5591(4) 0.2057(2) 0.0813(12) Uani 1 1 d . . . . .
O4 O 0.0046(3) 0.3636(5) 0.2381(3) 0.0671(12) Uani 1 1 d . . . . .
O5 O 0.0217(3) 0.5386(4) 0.3577(3) 0.0697(12) Uani 1 1 d . . . . .
N8 N 0.2155(4) 0.6247(6) 0.3877(3) 0.0596(13) Uani 1 1 d . . . . .
F3 F 0.8195(3) 0.3301(6) 0.3610(4) 0.1154(17) Uani 1 1 d . . . . .
O2 O 0.5710(3) 0.4291(6) 0.3163(4) 0.0967(17) Uani 1 1 d . . . . .
O1 O 0.6347(4) 0.1977(6) 0.3066(5) 0.124(2) Uani 1 1 d . . . . .
C1 C 0.3850(4) 0.3046(6) 0.4123(4) 0.0529(15) Uani 1 1 d . . . . .
C9 C 0.1736(4) 0.4667(6) 0.2708(4) 0.0521(15) Uani 1 1 d . . . . .
C7 C 0.2411(4) 0.5211(6) 0.3379(4) 0.0477(14) Uani 1 1 d . . . . .
O3 O 0.6342(4) 0.3187(7) 0.4447(4) 0.1099(19) Uani 1 1 d . U . . .
C10 C 0.0794(4) 0.2850(6) 0.3872(4) 0.0455(13) Uani 1 1 d . . . . .
N1 N 0.1927(5) 0.7105(7) 0.4328(5) 0.097(2) Uani 1 1 d . . . . .
C15 C 0.0860(4) 0.1509(6) 0.3571(4) 0.0569(16) Uani 1 1 d . . . . .
H15 H 0.077776 0.130993 0.297737 0.068 Uiso 1 1 calc R U . . .
F2 F 0.7676(4) 0.3989(8) 0.2419(4) 0.149(2) Uani 1 1 d . . . . .
F1 F 0.7572(4) 0.5257(6) 0.3527(6) 0.183(4) Uani 1 1 d . . . . .
C11 C 0.0904(5) 0.3165(7) 0.4753(4) 0.0625(17) Uani 1 1 d . . . . .
H11 H 0.085001 0.407646 0.495224 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3774(5) 0.1761(7) 0.3743(6) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.372692 0.165705 0.313684 0.095 Uiso 1 1 calc R U . . .
C2 C 0.3930(5) 0.3229(8) 0.5009(5) 0.078(2) Uani 1 1 d . . . . .
H2 H 0.398373 0.411570 0.524870 0.094 Uiso 1 1 calc R U . . .
C14 C 0.1050(5) 0.0469(7) 0.4159(5) 0.0710(19) Uani 1 1 d . . . . .
H14 H 0.109932 -0.044692 0.396608 0.085 Uiso 1 1 calc R U . . .
C12 C 0.1095(5) 0.2102(8) 0.5321(4) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.117593 0.229113 0.591575 0.093 Uiso 1 1 calc R U . . .
C13 C 0.1168(5) 0.0772(8) 0.5029(5) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.130017 0.006027 0.542556 0.089 Uiso 1 1 calc R U . . .
C8 C 0.7498(5) 0.4027(8) 0.3264(6) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.3771(6) 0.0622(8) 0.4298(9) 0.109(3) Uani 1 1 d . . . . .
H5 H 0.370964 -0.026904 0.406580 0.130 Uiso 1 1 calc R U . . .
C3 C 0.3929(7) 0.2086(13) 0.5533(6) 0.117(4) Uani 1 1 d . . . . .
H3 H 0.397805 0.218963 0.613949 0.141 Uiso 1 1 calc R U . . .
C4 C 0.3856(6) 0.0794(12) 0.5181(9) 0.115(4) Uani 1 1 d . . . . .
H4 H 0.386466 0.001864 0.554686 0.138 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
I1 C1 2.105(6) . ?
I1 C7 2.060(6) . ?
S2 O4 1.426(4) . ?
S2 O5 1.429(4) . ?
S2 C9 1.848(6) . ?
S2 C10 1.740(6) . ?
S1 O2 1.424(5) . ?
S1 O1 1.383(5) . ?
S1 O3 1.470(6) . ?
S1 C8 1.800(7) . ?
F5 C9 1.343(7) . ?
F4 C9 1.355(7) . ?
N8 C7 1.301(7) . ?
N8 N1 1.119(7) . ?
F3 C8 1.308(8) . ?
C1 C6 1.368(9) . ?
C1 C2 1.364(9) . ?
C9 C7 1.484(8) . ?
C10 C15 1.371(8) . ?
C10 C11 1.382(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.367(8) . ?
F2 C8 1.311(9) . ?
F1 C8 1.252(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.365(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(10) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.358(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(14) . ?
C4 H4 0.9300 . ?

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
C7 I1 C1 96.5(2) . . ?
O4 S2 O5 121.4(3) . . ?
O4 S2 C9 105.1(3) . . ?
O4 S2 C10 110.5(3) . . ?
O5 S2 C9 104.4(3) . . ?
O5 S2 C10 110.2(3) . . ?
C10 S2 C9 103.4(3) . . ?
O2 S1 O3 111.5(4) . . ?
O2 S1 C8 102.2(3) . . ?
O1 S1 O2 117.6(4) . . ?
O1 S1 O3 114.6(4) . . ?
O1 S1 C8 106.5(4) . . ?
O3 S1 C8 102.3(4) . . ?
N1 N8 C7 177.6(7) . . ?
C6 C1 I1 118.5(5) . . ?
C2 C1 I1 118.8(5) . . ?
C2 C1 C6 122.7(6) . . ?
F5 C9 S2 107.9(4) . . ?
F5 C9 F4 107.3(5) . . ?
F5 C9 C7 108.6(5) . . ?
F4 C9 S2 104.2(4) . . ?
F4 C9 C7 113.2(5) . . ?
C7 C9 S2 115.2(4) . . ?
N8 C7 I1 116.5(4) . . ?
N8 C7 C9 119.6(5) . . ?
C9 C7 I1 121.2(4) . . ?
C15 C10 S2 118.8(4) . . ?
C15 C10 C11 121.5(6) . . ?
C11 C10 S2 119.7(5) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 C10 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(6) . . ?
C12 C11 H11 120.9 . . ?
C1 C6 H6 121.4 . . ?
C1 C6 C5 117.2(8) . . ?
C5 C6 H6 121.4 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 H2 120.8 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
F3 C8 S1 111.8(5) . . ?
F3 C8 F2 103.7(6) . . ?
F2 C8 S1 110.0(6) . . ?
F1 C8 S1 113.7(5) . . ?
F1 C8 F3 108.3(7) . . ?
F1 C8 F2 108.9(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(9) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(10) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(9) . . ?
C3 C4 H4 119.7 . . ?

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
I1 C1 C6 C5 -179.8(6) . . . . ?
I1 C1 C2 C3 -179.9(6) . . . . ?
S2 C9 C7 I1 145.4(3) . . . . ?
S2 C9 C7 N8 -53.7(7) . . . . ?
S2 C10 C15 C14 -179.6(5) . . . . ?
S2 C10 C11 C12 179.7(5) . . . . ?
F5 C9 C7 I1 24.2(6) . . . . ?
F5 C9 C7 N8 -174.9(5) . . . . ?
F4 C9 C7 I1 -94.8(5) . . . . ?
F4 C9 C7 N8 66.1(7) . . . . ?
O4 S2 C9 F5 -56.1(4) . . . . ?
O4 S2 C9 F4 57.7(5) . . . . ?
O4 S2 C9 C7 -177.6(4) . . . . ?
O4 S2 C10 C15 25.3(5) . . . . ?
O4 S2 C10 C11 -153.6(5) . . . . ?
O5 S2 C9 F5 175.2(4) . . . . ?
O5 S2 C9 F4 -71.0(4) . . . . ?
O5 S2 C9 C7 53.6(5) . . . . ?
O5 S2 C10 C15 162.2(5) . . . . ?
O5 S2 C10 C11 -16.8(6) . . . . ?
O2 S1 C8 F3 172.2(6) . . . . ?
O2 S1 C8 F2 -73.1(7) . . . . ?
O2 S1 C8 F1 49.3(8) . . . . ?
O1 S1 C8 F3 -63.9(7) . . . . ?
O1 S1 C8 F2 50.8(7) . . . . ?
O1 S1 C8 F1 173.2(8) . . . . ?
C1 C6 C5 C4 -1.1(12) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C9 S2 C10 C15 -86.8(5) . . . . ?
C9 S2 C10 C11 94.3(5) . . . . ?
O3 S1 C8 F3 56.8(7) . . . . ?
O3 S1 C8 F2 171.4(6) . . . . ?
O3 S1 C8 F1 -66.2(8) . . . . ?
C10 S2 C9 F5 59.9(4) . . . . ?
C10 S2 C9 F4 173.6(4) . . . . ?
C10 S2 C9 C7 -61.7(5) . . . . ?
C10 C15 C14 C13 0.1(10) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C15 C10 C11 C12 0.8(9) . . . . ?
C15 C14 C13 C12 0.3(12) . . . . ?
C11 C10 C15 C14 -0.7(9) . . . . ?
C11 C12 C13 C14 -0.1(12) . . . . ?
C6 C1 C2 C3 -0.3(11) . . . . ?
C6 C5 C4 C3 1.2(15) . . . . ?
C2 C1 C6 C5 0.6(11) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
####################################################################### 
# 
# 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_t31
_database_code_depnum_ccdc_archive 'CCDC 2426298'
loop_
_audit_author_name
_audit_author_address
'Zongrui Yuan'
;Tianjin University
China
;
_audit_update_record             
;
2025-02-24 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2025-02-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H29 F2 N O2'
_chemical_formula_sum            'C26 H29 F2 N O2'
_chemical_formula_weight         425.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.04360(10)
_cell_length_b                   64.4922(10)
_cell_length_c                   8.45790(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4387.53(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10675
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7710
_cell_measurement_theta_min      2.7280
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       77
_diffrn_reflns_limit_k_min       -79
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16726
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.800
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  57.00   0.50    0.05    --   36.61  57.00-120.00   80
  2  ω     37.00  62.00   0.50    0.05    --   36.61  57.00-150.00   50
  3  ω     88.00 173.00   0.50    0.08    --  109.42  61.00   0.00  170
  4  ω    123.00 164.00   0.50    0.08    --  109.42  77.00  90.00   82
  5  ω     95.00 136.00   0.50    0.08    --  109.42  65.00 146.00   82
  6  ω    120.00 167.00   0.50    0.08    --  109.42  45.00 -30.00   94
  7  ω     89.00 175.00   0.50    0.08    --  109.42  45.00 -90.00  172
  8  ω    111.00 170.00   0.50    0.08    --  109.42  30.00-120.00  118
  9  ω     31.00  75.00   0.50    0.08    --  109.42 -77.00-120.00   88
 10  ω     31.00  77.00   0.50    0.08    --  109.42 -77.00  30.00   92
 11  ω     31.00  65.00   0.50    0.08    --  109.42 -77.00  60.00   68
 12  ω     44.00  87.00   0.50    0.05    --   36.61-140.00-150.00   86
 13  ω      7.00  55.00   0.50    0.05    --   36.61 -99.00 -90.00   96
 14  ω      8.00  33.00   0.50    0.05    --   36.61 -99.00   0.00   50
 15  ω     46.00  78.00   0.50    0.05    --   36.61 -99.00   0.00   64
 16  ω    -32.00  54.00   0.50    0.05    --   36.61 -65.00  11.00  172
 17  ω    -51.00 -26.00   0.50    0.05    --   36.61 -19.00 120.00   50
 18  ω    -51.00 -16.00   0.50    0.05    --   36.61 -19.00  30.00   70
 19  ω    -51.00 -22.00   0.50    0.05    --   36.61 -19.00 -30.00   58
 20  ω    -48.00 -17.00   0.50    0.05    --   36.61 -19.00 -60.00   62
 21  ω    -47.00 -17.00   0.50    0.05    --   36.61 -19.00-120.00   60
 22  ω    -54.00 -15.00   0.50    0.05    --  -36.61 -57.00 -60.00   78
 23  ω    -53.00 -27.00   0.50    0.05    --  -36.61 -57.00-150.00   52
 24  ω    -56.00 -31.00   0.50    0.05    --  -36.61 -57.00  30.00   50
;
_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      -0.1119803000
_diffrn_orient_matrix_UB_12      0.0038642000
_diffrn_orient_matrix_UB_13      0.1447886000
_diffrn_orient_matrix_UB_21      -0.0876842000
_diffrn_orient_matrix_UB_22      0.0177575000
_diffrn_orient_matrix_UB_23      -0.0888774000
_diffrn_orient_matrix_UB_31      -0.1282481000
_diffrn_orient_matrix_UB_32      -0.0155132000
_diffrn_orient_matrix_UB_33      -0.0657062000
_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                4009
_reflns_number_total             4231
_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 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.154
_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)+(0.0610P)²+12.7461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.1939
_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 Ternary CH refined with riding coordinates:
 C11(H11), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C10(H10), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F1 F 0.1312(3) 0.62316(3) 0.6623(3) 0.0387(5) Uani 1 1 d . . . . .
F2 F 0.0217(3) 0.60511(3) 0.4713(2) 0.0376(5) Uani 1 1 d . . . . .
O1 O 0.7084(3) 0.51601(3) 0.6295(2) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.9227(3) 0.53569(3) 0.4656(2) 0.0212(5) Uani 1 1 d . . . . .
N1 N 0.6010(3) 0.68565(4) 0.5196(3) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.4755(4) 0.56521(4) 0.5744(3) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.5118(4) 0.54462(4) 0.6257(3) 0.0185(6) Uani 1 1 d . . . . .
H2 H 0.432911 0.537219 0.687357 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6599(4) 0.53549(4) 0.5864(3) 0.0183(6) Uani 1 1 d . . . . .
C4 C 0.7801(4) 0.54651(4) 0.4932(3) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.7466(4) 0.56615(4) 0.4413(3) 0.0181(6) Uani 1 1 d . . . . .
H5 H 0.826213 0.573318 0.378909 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5934(4) 0.57594(4) 0.4799(3) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.5530(4) 0.59597(4) 0.4243(3) 0.0194(6) Uani 1 1 d . . . . .
H7 H 0.630922 0.603001 0.359156 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4053(4) 0.60577(4) 0.4605(3) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.2905(4) 0.59497(4) 0.5595(3) 0.0192(6) Uani 1 1 d . . . . .
C10 C 0.3251(4) 0.57534(4) 0.6128(3) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.245946 0.568396 0.677077 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1230(4) 0.60378(5) 0.6031(4) 0.0240(7) Uani 1 1 d . . . . .
H11 H 0.069258 0.594505 0.682843 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3697(4) 0.62723(4) 0.3970(3) 0.0219(6) Uani 1 1 d . . . . .
H12A H 0.247942 0.628805 0.385080 0.026 Uiso 1 1 calc R U . . .
H12B H 0.419700 0.628420 0.290415 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4350(4) 0.64516(4) 0.4998(3) 0.0184(6) Uani 1 1 d . . . . .
H13 H 0.402880 0.642401 0.612112 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3527(4) 0.66541(4) 0.4475(4) 0.0244(7) Uani 1 1 d . . . . .
H14A H 0.371537 0.667453 0.332911 0.029 Uiso 1 1 calc R U . . .
H14B H 0.231302 0.664476 0.465377 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4216(4) 0.68395(4) 0.5377(4) 0.0237(6) Uani 1 1 d . . . . .
H15A H 0.368346 0.696794 0.498305 0.028 Uiso 1 1 calc R U . . .
H15B H 0.394068 0.682512 0.651264 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6235(4) 0.64775(4) 0.4924(4) 0.0220(6) Uani 1 1 d . . . . .
H16A H 0.677481 0.635306 0.537849 0.026 Uiso 1 1 calc R U . . .
H16B H 0.658605 0.648943 0.380614 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6803(4) 0.66692(4) 0.5830(4) 0.0215(6) Uani 1 1 d . . . . .
H17A H 0.651499 0.665380 0.696134 0.026 Uiso 1 1 calc R U . . .
H17B H 0.802621 0.668275 0.574649 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6621(4) 0.70441(4) 0.5980(4) 0.0221(6) Uani 1 1 d . . . . .
H18A H 0.671131 0.701672 0.712812 0.027 Uiso 1 1 calc R U . . .
H18B H 0.579386 0.715620 0.583287 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8285(4) 0.71188(4) 0.5381(3) 0.0198(6) Uani 1 1 d . . . . .
C20 C 0.9038(4) 0.70370(5) 0.4046(4) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.853436 0.692250 0.352604 0.029 Uiso 1 1 calc R U . . .
C21 C 1.0501(4) 0.71176(5) 0.3452(4) 0.0276(7) Uani 1 1 d . . . . .
H21 H 1.098314 0.706025 0.252436 0.033 Uiso 1 1 calc R U . . .
C22 C 1.1264(4) 0.72830(5) 0.4216(4) 0.0301(7) Uani 1 1 d . . . . .
H22 H 1.227716 0.733821 0.382078 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0542(4) 0.73666(5) 0.5557(4) 0.0288(7) Uani 1 1 d . . . . .
H23 H 1.104789 0.748133 0.607170 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9082(4) 0.72836(4) 0.6150(4) 0.0251(7) Uani 1 1 d . . . . .
H24 H 0.861440 0.733902 0.709080 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5934(5) 0.50439(5) 0.7238(4) 0.0318(8) Uani 1 1 d . . . . .
H25A H 0.490147 0.502314 0.664456 0.048 Uiso 1 1 calc R U . . .
H25B H 0.569488 0.512016 0.821411 0.048 Uiso 1 1 calc R U . . .
H25C H 0.642078 0.490890 0.750101 0.048 Uiso 1 1 calc R U . . .
C26 C 1.0411(4) 0.54504(5) 0.3615(4) 0.0251(7) Uani 1 1 d . . . . .
H26A H 0.991083 0.546839 0.256764 0.038 Uiso 1 1 calc R U . . .
H26B H 1.139159 0.536092 0.352964 0.038 Uiso 1 1 calc R U . . .
H26C H 1.074139 0.558587 0.403521 0.038 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
F1 C11 1.348(4) . ?
F2 C11 1.384(4) . ?
O1 C3 1.365(3) . ?
O1 C25 1.433(4) . ?
O2 C4 1.363(4) . ?
O2 C26 1.430(4) . ?
N1 C15 1.455(4) . ?
N1 C17 1.467(4) . ?
N1 C18 1.465(4) . ?
C1 C2 1.427(4) . ?
C1 C6 1.420(4) . ?
C1 C10 1.413(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C3 C4 1.436(4) . ?
C4 C5 1.367(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(4) . ?
C6 C7 1.412(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 C9 1.428(4) . ?
C8 C12 1.512(4) . ?
C9 C10 1.372(4) . ?
C9 C11 1.509(4) . ?
C10 H10 0.9500 . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.539(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.530(4) . ?
C13 C16 1.527(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(4) . ?
C19 C20 1.385(4) . ?
C19 C24 1.401(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C3 O1 C25 116.4(2) . . ?
C4 O2 C26 116.7(2) . . ?
C15 N1 C17 109.3(2) . . ?
C15 N1 C18 110.3(2) . . ?
C18 N1 C17 111.7(2) . . ?
C6 C1 C2 119.2(3) . . ?
C10 C1 C2 122.4(3) . . ?
C10 C1 C6 118.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
O1 C3 C2 125.4(3) . . ?
O1 C3 C4 114.2(3) . . ?
C2 C3 C4 120.4(3) . . ?
O2 C4 C3 114.0(2) . . ?
O2 C4 C5 125.9(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.4(3) . . ?
C7 C6 C1 118.6(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 117.6(3) . . ?
C7 C8 C12 120.2(3) . . ?
C9 C8 C12 122.2(3) . . ?
C8 C9 C11 122.5(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 C11 116.6(3) . . ?
C1 C10 H10 119.2 . . ?
C9 C10 C1 121.7(3) . . ?
C9 C10 H10 119.2 . . ?
F1 C11 F2 105.7(2) . . ?
F1 C11 C9 113.4(3) . . ?
F1 C11 H11 109.0 . . ?
F2 C11 C9 110.6(2) . . ?
F2 C11 H11 109.0 . . ?
C9 C11 H11 109.0 . . ?
C8 C12 H12A 108.5 . . ?
C8 C12 H12B 108.5 . . ?
C8 C12 C13 115.0(2) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13 108.4 . . ?
C14 C13 C12 109.3(2) . . ?
C14 C13 H13 108.4 . . ?
C16 C13 C12 113.4(2) . . ?
C16 C13 H13 108.4 . . ?
C16 C13 C14 108.9(2) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N1 C15 C14 111.5(3) . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C13 C16 H16A 109.3 . . ?
C13 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C13 111.5(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N1 C17 C16 110.7(2) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N1 C18 H18A 108.7 . . ?
N1 C18 H18B 108.7 . . ?
N1 C18 C19 114.2(2) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C20 C19 C18 122.6(3) . . ?
C20 C19 C24 117.9(3) . . ?
C24 C19 C18 119.4(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C3 C4 O2 -0.7(3) . . . . ?
O1 C3 C4 C5 179.5(2) . . . . ?
O2 C4 C5 C6 -179.1(2) . . . . ?
N1 C18 C19 C20 9.7(4) . . . . ?
N1 C18 C19 C24 -173.2(3) . . . . ?
C1 C2 C3 O1 179.5(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C6 C7 C8 1.4(4) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C1 C6 C7 177.3(2) . . . . ?
C2 C1 C10 C9 -178.5(3) . . . . ?
C2 C3 C4 O2 178.9(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -178.1(3) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C1 C10 C9 0.8(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C7 C8 C12 -180.0(3) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C11 -178.1(3) . . . . ?
C7 C8 C12 C13 -87.3(3) . . . . ?
C8 C9 C10 C1 1.0(4) . . . . ?
C8 C9 C11 F1 -51.8(4) . . . . ?
C8 C9 C11 F2 66.8(3) . . . . ?
C8 C12 C13 C14 -165.1(3) . . . . ?
C8 C12 C13 C16 73.1(3) . . . . ?
C9 C8 C12 C13 92.3(3) . . . . ?
C10 C1 C2 C3 -179.6(3) . . . . ?
C10 C1 C6 C5 179.3(2) . . . . ?
C10 C1 C6 C7 -2.0(4) . . . . ?
C10 C9 C11 F1 131.7(3) . . . . ?
C10 C9 C11 F2 -109.8(3) . . . . ?
C11 C9 C10 C1 177.7(3) . . . . ?
C12 C8 C9 C10 178.8(3) . . . . ?
C12 C8 C9 C11 2.3(4) . . . . ?
C12 C13 C14 C15 -176.0(2) . . . . ?
C12 C13 C16 C17 174.4(2) . . . . ?
C13 C14 C15 N1 57.1(3) . . . . ?
C13 C16 C17 N1 -58.4(3) . . . . ?
C14 C13 C16 C17 52.5(3) . . . . ?
C15 N1 C17 C16 61.4(3) . . . . ?
C15 N1 C18 C19 -158.5(2) . . . . ?
C16 C13 C14 C15 -51.6(3) . . . . ?
C17 N1 C15 C14 -60.9(3) . . . . ?
C17 N1 C18 C19 79.7(3) . . . . ?
C18 N1 C15 C14 175.9(2) . . . . ?
C18 N1 C17 C16 -176.3(2) . . . . ?
C18 C19 C20 C21 175.2(3) . . . . ?
C18 C19 C24 C23 -174.8(3) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C19 C24 C23 2.4(4) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C19 -2.1(5) . . . . ?
C24 C19 C20 C21 -1.9(5) . . . . ?
C25 O1 C3 C2 -0.1(4) . . . . ?
C25 O1 C3 C4 179.5(3) . . . . ?
C26 O2 C4 C3 174.4(2) . . . . ?
C26 O2 C4 C5 -5.9(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 1.913
_oxdiff_exptl_absorpt_empirical_full_min 0.648
