# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_my_g_37
_database_code_depnum_ccdc_archive 'CCDC 2505919'
loop_
_audit_author_name
_audit_author_address
'chen mingyang'
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_audit_creation_date             2025-11-16
_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         'C27 H22 F3 N2 O4 P S'
_chemical_formula_sum            'C27 H22 F3 N2 O4 P S'
_chemical_formula_weight         558.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Si'
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'
P P 0.2955 0.4335 '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                   8.8870(2)
_cell_length_b                   11.9225(3)
_cell_length_c                   12.3872(3)
_cell_angle_alpha                75.141(2)
_cell_angle_beta                 78.439(2)
_cell_angle_gamma                74.414(2)
_cell_volume                     1209.70(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11625
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2700
_cell_measurement_theta_min      3.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (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    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15310
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.729
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  94.00   0.50    0.05    --   62.22  15.00-150.00   70
  2  ω     56.00  98.00   0.50    0.05    --   62.22  15.00-180.00   84
  3  ω     62.00  88.00   0.50    0.05    --   62.22  15.00 -90.00   52
  4  ω     61.00  88.00   0.50    0.05    --   62.22  15.00-120.00   54
  5  ω     66.00  96.00   0.50    0.05    --   62.22  15.00 -60.00   60
  6  ω     75.00 101.00   0.50    0.05    --   71.24  15.00-180.00   52
  7  ω     66.00 102.00   0.50    0.05    --   62.22  15.00 -30.00   72
  8  ω     73.00  98.00   0.50    0.05    --   74.35  15.00 -90.00   50
  9  ω     64.00  90.00   0.50    0.05    --   71.24  15.00 -30.00   52
 10  ω     59.00 102.00   0.50    0.05    --   62.22  15.00  90.00   86
 11  ω     55.00  91.00   0.50    0.05    --   62.22  15.00 150.00   72
 12  ω     70.00  97.00   0.50    0.05    --   74.35  15.00 120.00   54
 13  ω     75.00 113.00   0.50    0.05    --   74.35  15.00 150.00   76
 14  ω     75.00 100.00   0.50    0.05    --   74.35  15.00  90.00   50
 15  ω     69.00 103.00   0.50    0.05    --   74.35  15.00  30.00   68
 16  ω     71.00 105.00   0.50    0.05    --   74.35  15.00  60.00   68
 17  ω     67.00  95.00   0.50    0.05    --   74.35  15.00   0.00   56
 18  ω     78.00 113.00   0.50    0.05    --   74.35  15.00 -60.00   70
 19  ω     67.00 109.00   0.50    0.05    --   74.35  15.00-120.00   84
 20  ω     72.00  99.00   0.50    0.05    --   74.35  15.00-150.00   54
 21  ω     35.00  68.00   0.50    0.05    --   62.22-125.00-120.00   66
 22  ω     30.00  74.00   0.50    0.05    --   62.22-125.00 -90.00   88
 23  ω     26.00  70.00   0.50    0.05    --   62.22-125.00   0.00   88
 24  ω     26.00  66.00   0.50    0.05    --   62.22-125.00  60.00   80
 25  ω     26.00  61.00   0.50    0.05    --   62.22-125.00 120.00   70
 26  ω     45.00  75.00   0.50    0.05    --   62.22-125.00 150.00   60
 27  ω     25.00  75.00   0.50    0.05    --   62.22-125.00  30.00  100
 28  ω     61.00  87.00   0.50    0.05    --   71.24-125.00  90.00   52
 29  ω     43.00  86.00   0.50    0.05    --   71.24-125.00 -30.00   86
 30  ω     44.00  89.00   0.50    0.05    --   74.35-125.00 -60.00   90
 31  ω     46.00  89.00   0.50    0.05    --   74.35-125.00 -90.00   86
 32  ω     53.00  85.00   0.50    0.05    --   71.24-125.00-120.00   64
 33  ω     41.00  77.00   0.50    0.05    --   62.22-125.00-150.00   72
 34  ω     60.00  86.00   0.50    0.05    --   71.24-125.00-180.00   52
 35  ω     41.00  88.00   0.50    0.05    --   74.35-125.00-180.00   94
 36  ω     39.00  88.00   0.50    0.05    --   74.35-125.00 -30.00   98
 37  ω     40.00  90.00   0.50    0.05    --   74.35-125.00  60.00  100
 38  ω     44.00  89.00   0.50    0.05    --   74.35-125.00 120.00   90
 39  ω     46.00  90.00   0.50    0.05    --   74.35-125.00  90.00   88
 40  ω     58.00  90.00   0.50    0.05    --   74.35-125.00 150.00   64
 41  ω     52.00  77.00   0.50    0.05    --   74.35-125.00  30.00   50
 42  ω     40.00  90.00   0.50    0.05    --   74.35-125.00   0.00  100
 43  ω     43.00  90.00   0.50    0.05    --   74.35-125.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309584000
_diffrn_orient_matrix_UB_12      -0.0536443000
_diffrn_orient_matrix_UB_13      0.1228134000
_diffrn_orient_matrix_UB_21      0.0880249000
_diffrn_orient_matrix_UB_22      -0.1194926000
_diffrn_orient_matrix_UB_23      -0.0325419000
_diffrn_orient_matrix_UB_31      0.1560165000
_diffrn_orient_matrix_UB_32      0.0413377000
_diffrn_orient_matrix_UB_33      -0.0274020000
_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                3953
_reflns_number_total             4144
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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         0.218
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.043
_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+0.5072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0746
_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:
 C23(H23A,H23B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), 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
S1 S 0.97875(4) 0.89862(3) 0.23915(3) 0.02558(11) Uani 1 1 d . . . . .
P1 P 0.78077(4) 0.97551(3) 0.15579(3) 0.02490(11) Uani 1 1 d . . . . .
F1 F 0.33350(11) 0.32591(9) 0.85460(8) 0.0440(2) Uani 1 1 d . . . . .
F2 F 0.55815(11) 0.23283(8) 0.90705(8) 0.0439(2) Uani 1 1 d . . . . .
F3 F 0.47348(12) 0.41880(9) 0.90637(8) 0.0444(2) Uani 1 1 d . . . . .
O1 O 0.76213(13) 0.39342(9) 0.31771(9) 0.0314(2) Uani 1 1 d . . . . .
O2 O 0.63758(12) 0.93789(9) 0.21655(9) 0.0330(2) Uani 1 1 d . . . . .
O3 O 0.83768(12) 0.95068(9) 0.03476(9) 0.0316(2) Uani 1 1 d . . . . .
O4 O 0.77801(12) 1.11143(8) 0.13626(8) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.76923(13) 0.58258(10) 0.54661(9) 0.0235(2) Uani 1 1 d . . . . .
N2 N 0.86039(13) 0.53211(9) 0.36621(9) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.69652(16) 0.41667(12) 0.50653(12) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.61656(17) 0.32352(12) 0.54344(13) 0.0280(3) Uani 1 1 d . . . . .
H2 H 0.609923 0.278687 0.491967 0.034 Uiso 1 1 calc R U . . .
C3 C 0.54805(17) 0.29736(12) 0.65391(13) 0.0292(3) Uani 1 1 d . . . . .
H3 H 0.494226 0.234411 0.679303 0.035 Uiso 1 1 calc R U . . .
C4 C 0.55857(16) 0.36497(12) 0.72900(12) 0.0265(3) Uani 1 1 d . . . . .
C5 C 0.63602(16) 0.45625(12) 0.69460(12) 0.0251(3) Uani 1 1 d . . . . .
H5 H 0.643078 0.500153 0.746753 0.030 Uiso 1 1 calc R U . . .
C6 C 0.70488(15) 0.48406(11) 0.58112(11) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.77144(16) 0.44304(11) 0.38968(12) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.83712(16) 0.60614(11) 0.44271(11) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.88073(16) 0.72084(12) 0.40157(11) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.94561(16) 0.75179(12) 0.29266(11) 0.0227(3) Uani 1 1 d . . . . .
C11 C 0.99770(16) 0.66557(12) 0.22074(11) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.96180(16) 0.55289(12) 0.26147(11) 0.0231(3) Uani 1 1 d . . . . .
C13 C 1.03067(17) 0.46228(13) 0.20217(12) 0.0288(3) Uani 1 1 d . . . . .
H13 H 1.012482 0.384541 0.231968 0.035 Uiso 1 1 calc R U . . .
C14 C 1.12525(19) 0.48629(14) 0.10011(13) 0.0329(3) Uani 1 1 d . . . . .
H14 H 1.172132 0.424571 0.059942 0.039 Uiso 1 1 calc R U . . .
C15 C 1.15274(18) 0.59938(14) 0.05541(12) 0.0311(3) Uani 1 1 d . . . . .
H15 H 1.214100 0.615815 -0.016507 0.037 Uiso 1 1 calc R U . . .
C16 C 1.09085(17) 0.68764(13) 0.11557(12) 0.0267(3) Uani 1 1 d . . . . .
H16 H 1.111563 0.764583 0.085365 0.032 Uiso 1 1 calc R U . . .
C17 C 0.84162(17) 0.80196(11) 0.48214(11) 0.0234(3) Uani 1 1 d . . . . .
C18 C 0.68650(18) 0.85625(14) 0.51586(13) 0.0335(3) Uani 1 1 d . . . . .
H18 H 0.603151 0.839407 0.489777 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6521(2) 0.93493(14) 0.58738(14) 0.0377(4) Uani 1 1 d . . . . .
H19 H 0.545571 0.972831 0.608859 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7718(2) 0.95845(13) 0.62746(12) 0.0345(4) Uani 1 1 d . . . . .
H20 H 0.747979 1.012504 0.676362 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9264(2) 0.90311(14) 0.59621(13) 0.0361(4) Uani 1 1 d . . . . .
H21 H 1.009047 0.917851 0.624844 0.043 Uiso 1 1 calc R U . . .
C22 C 0.96133(18) 0.82598(13) 0.52307(13) 0.0300(3) Uani 1 1 d . . . . .
H22 H 1.068158 0.789287 0.500806 0.036 Uiso 1 1 calc R U . . .
C23 C 0.70864(19) 1.17479(13) 0.22770(14) 0.0348(4) Uani 1 1 d . . . . .
H23A H 0.778632 1.224644 0.233074 0.042 Uiso 1 1 calc R U . . .
H23B H 0.698225 1.116538 0.300277 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5497(2) 1.25202(15) 0.20607(16) 0.0437(4) Uani 1 1 d . . . . .
H24A H 0.560540 1.310351 0.134744 0.066 Uiso 1 1 calc R U . . .
H24B H 0.504087 1.293905 0.267765 0.066 Uiso 1 1 calc R U . . .
H24C H 0.480333 1.202355 0.201552 0.066 Uiso 1 1 calc R U . . .
C25 C 0.73196(18) 0.93579(14) -0.03425(13) 0.0316(3) Uani 1 1 d . . . . .
H25A H 0.702190 1.010008 -0.091242 0.038 Uiso 1 1 calc R U . . .
H25B H 0.634632 0.917092 0.013669 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8184(2) 0.83564(14) -0.09087(13) 0.0353(4) Uani 1 1 d . . . . .
H26A H 0.751083 0.823909 -0.138860 0.053 Uiso 1 1 calc R U . . .
H26B H 0.845708 0.762486 -0.033642 0.053 Uiso 1 1 calc R U . . .
H26C H 0.914998 0.854781 -0.137289 0.053 Uiso 1 1 calc R U . . .
C27 C 0.48131(18) 0.33646(13) 0.84870(13) 0.0310(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
S1 P1 2.0925(5) . ?
S1 C10 1.7872(13) . ?
P1 O2 1.4618(11) . ?
P1 O3 1.5602(10) . ?
P1 O4 1.5700(10) . ?
F1 C27 1.3388(18) . ?
F2 C27 1.3422(17) . ?
F3 C27 1.3349(18) . ?
O1 C7 1.2157(17) . ?
O3 C25 1.4610(18) . ?
O4 C23 1.4637(17) . ?
N1 C6 1.3765(17) . ?
N1 C8 1.3014(18) . ?
N2 C7 1.4275(17) . ?
N2 C8 1.4043(17) . ?
N2 C12 1.4295(17) . ?
C1 C2 1.407(2) . ?
C1 C6 1.3947(19) . ?
C1 C7 1.4595(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(2) . ?
C4 C5 1.374(2) . ?
C4 C27 1.498(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.4092(19) . ?
C8 C9 1.4588(18) . ?
C9 C10 1.3550(19) . ?
C9 C17 1.4925(18) . ?
C10 C11 1.4538(18) . ?
C11 C12 1.4069(19) . ?
C11 C16 1.4003(19) . ?
C12 C13 1.3973(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 C22 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.497(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(2) . ?
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
C10 S1 P1 98.76(5) . . ?
O2 P1 S1 113.97(5) . . ?
O2 P1 O3 116.71(6) . . ?
O2 P1 O4 116.67(6) . . ?
O3 P1 S1 104.21(4) . . ?
O3 P1 O4 102.48(6) . . ?
O4 P1 S1 100.71(4) . . ?
C25 O3 P1 122.90(9) . . ?
C23 O4 P1 119.74(9) . . ?
C8 N1 C6 118.00(12) . . ?
C7 N2 C12 120.40(11) . . ?
C8 N2 C7 119.30(11) . . ?
C8 N2 C12 120.07(11) . . ?
C2 C1 C7 119.99(12) . . ?
C6 C1 C2 120.36(13) . . ?
C6 C1 C7 119.66(12) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.05(13) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.23(13) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C27 118.56(13) . . ?
C5 C4 C3 121.60(13) . . ?
C5 C4 C27 119.84(13) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.28(13) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C1 122.38(12) . . ?
N1 C6 C5 118.01(12) . . ?
C1 C6 C5 119.47(13) . . ?
O1 C7 N2 121.97(13) . . ?
O1 C7 C1 123.89(13) . . ?
N2 C7 C1 114.14(11) . . ?
N1 C8 N2 124.08(12) . . ?
N1 C8 C9 117.45(12) . . ?
N2 C8 C9 118.31(11) . . ?
C8 C9 C17 117.01(11) . . ?
C10 C9 C8 119.75(12) . . ?
C10 C9 C17 123.13(12) . . ?
C9 C10 S1 119.32(10) . . ?
C9 C10 C11 121.16(12) . . ?
C11 C10 S1 119.40(10) . . ?
C12 C11 C10 118.71(12) . . ?
C16 C11 C10 122.44(12) . . ?
C16 C11 C12 118.71(12) . . ?
C11 C12 N2 118.78(11) . . ?
C13 C12 N2 121.28(12) . . ?
C13 C12 C11 119.88(13) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.67(13) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.85(13) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.77(13) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.86(13) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C9 121.07(13) . . ?
C18 C17 C22 118.79(13) . . ?
C22 C17 C9 120.13(12) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.48(15) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.32(15) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.66(14) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.15(15) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.57(14) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O4 C23 H23A 109.6 . . ?
O4 C23 H23B 109.6 . . ?
O4 C23 C24 110.06(13) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 110.3 . . ?
O3 C25 H25B 110.3 . . ?
O3 C25 C26 107.32(12) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 106.24(12) . . ?
F1 C27 C4 111.70(13) . . ?
F2 C27 C4 112.18(12) . . ?
F3 C27 F1 106.84(12) . . ?
F3 C27 F2 106.12(13) . . ?
F3 C27 C4 113.28(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
S1 P1 O3 C25 150.24(10) . . . . ?
S1 P1 O4 C23 -81.42(10) . . . . ?
S1 C10 C11 C12 -175.96(10) . . . . ?
S1 C10 C11 C16 8.25(18) . . . . ?
P1 S1 C10 C9 -99.77(11) . . . . ?
P1 S1 C10 C11 84.05(11) . . . . ?
P1 O3 C25 C26 -138.78(11) . . . . ?
P1 O4 C23 C24 -104.24(13) . . . . ?
O2 P1 O3 C25 23.62(13) . . . . ?
O2 P1 O4 C23 42.48(13) . . . . ?
O3 P1 O4 C23 171.26(10) . . . . ?
O4 P1 O3 C25 -105.14(11) . . . . ?
N1 C8 C9 C10 -177.22(13) . . . . ?
N1 C8 C9 C17 -0.76(18) . . . . ?
N2 C8 C9 C10 -1.67(19) . . . . ?
N2 C8 C9 C17 174.79(12) . . . . ?
N2 C12 C13 C14 178.61(13) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C1 C6 N1 -174.01(13) . . . . ?
C2 C1 C6 C5 1.60(19) . . . . ?
C2 C1 C7 O1 4.5(2) . . . . ?
C2 C1 C7 N2 -174.57(12) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 C3 C4 C27 179.15(13) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C3 C4 C27 F1 -47.69(17) . . . . ?
C3 C4 C27 F2 71.47(17) . . . . ?
C3 C4 C27 F3 -168.40(13) . . . . ?
C4 C5 C6 N1 174.25(12) . . . . ?
C4 C5 C6 C1 -1.55(19) . . . . ?
C5 C4 C27 F1 131.64(14) . . . . ?
C5 C4 C27 F2 -109.20(15) . . . . ?
C5 C4 C27 F3 10.93(19) . . . . ?
C6 N1 C8 N2 -5.48(19) . . . . ?
C6 N1 C8 C9 169.79(12) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
C6 C1 C7 O1 -175.59(13) . . . . ?
C6 C1 C7 N2 5.34(18) . . . . ?
C7 N2 C8 N1 17.42(19) . . . . ?
C7 N2 C8 C9 -157.81(12) . . . . ?
C7 N2 C12 C11 155.05(12) . . . . ?
C7 N2 C12 C13 -27.84(19) . . . . ?
C7 C1 C2 C3 178.98(13) . . . . ?
C7 C1 C6 N1 6.1(2) . . . . ?
C7 C1 C6 C5 -178.31(12) . . . . ?
C8 N1 C6 C1 -6.40(19) . . . . ?
C8 N1 C6 C5 177.93(12) . . . . ?
C8 N2 C7 O1 164.75(13) . . . . ?
C8 N2 C7 C1 -16.17(17) . . . . ?
C8 N2 C12 C11 -19.45(18) . . . . ?
C8 N2 C12 C13 157.66(13) . . . . ?
C8 C9 C10 S1 173.25(10) . . . . ?
C8 C9 C10 C11 -10.6(2) . . . . ?
C8 C9 C17 C18 -69.52(17) . . . . ?
C8 C9 C17 C22 111.67(15) . . . . ?
C9 C10 C11 C12 7.9(2) . . . . ?
C9 C10 C11 C16 -167.86(13) . . . . ?
C9 C17 C18 C19 -177.54(14) . . . . ?
C9 C17 C22 C21 178.71(13) . . . . ?
C10 C9 C17 C18 106.81(17) . . . . ?
C10 C9 C17 C22 -72.01(18) . . . . ?
C10 C11 C12 N2 7.09(19) . . . . ?
C10 C11 C12 C13 -170.06(13) . . . . ?
C10 C11 C16 C15 172.63(13) . . . . ?
C11 C12 C13 C14 -4.3(2) . . . . ?
C12 N2 C7 O1 -9.79(19) . . . . ?
C12 N2 C7 C1 169.29(11) . . . . ?
C12 N2 C8 N1 -168.02(12) . . . . ?
C12 N2 C8 C9 16.75(17) . . . . ?
C12 C11 C16 C15 -3.1(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 2.9(2) . . . . ?
C14 C15 C16 C11 -1.2(2) . . . . ?
C16 C11 C12 N2 -176.97(12) . . . . ?
C16 C11 C12 C13 5.9(2) . . . . ?
C17 C9 C10 S1 -2.98(19) . . . . ?
C17 C9 C10 C11 173.14(12) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
C18 C17 C22 C21 -0.1(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C20 C21 C22 1.3(2) . . . . ?
C20 C21 C22 C17 -1.1(2) . . . . ?
C22 C17 C18 C19 1.3(2) . . . . ?
C27 C4 C5 C6 -178.46(12) . . . . ?


_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.739
