# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_pnts
_database_code_depnum_ccdc_archive 'CCDC 2068503'
loop_
_audit_author_name
_audit_author_address
'Fuxing Yang'
;School of Chemistry and Chemical Engineering, Guangxi University
China
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 F6 N O7 P S, C2 H6 O'
_chemical_formula_sum            'C40 H38 F6 N O8 P S'
_chemical_formula_weight         837.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.83188(19)
_cell_length_b                   12.83188(19)
_cell_length_c                   47.4128(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7806.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12335
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.6510
_cell_measurement_theta_min      3.4030
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            21970
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.832
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  31.00   1.00    1.00    --  -40.73  38.00   0.00   27
  2  ω   -113.00 -17.00   1.00    1.00    --  -40.73 -38.00 -60.00   96
  3  ω    -55.00 -12.00   1.00    1.00    --  -40.73  38.00   0.00   43
  4  ω     10.00  63.00   1.00    1.00    --   40.73 -99.00  60.00   53
  5  ω     34.00  89.00   1.00    1.00    --   40.73-125.00 -60.00   55
  6  ω     97.00 132.00   1.00    1.94    --  107.58  45.00 -90.00   35
  7  ω     81.00 131.00   1.00    1.94    --  107.58 -45.00 -30.00   50
  8  ω    101.00 160.00   1.00    1.94    --  107.58 125.00 -30.00   59
  9  ω     95.00 130.00   1.00    1.94    --  107.58  45.00  30.00   35
 10  ω    131.00 163.00   1.00    1.94    --  107.58  88.00-104.00   32
 11  ω    104.00 127.00   1.00    1.94    --  107.58 125.00   0.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0574636000
_diffrn_orient_matrix_UB_12      0.1033559000
_diffrn_orient_matrix_UB_13      0.0056191000
_diffrn_orient_matrix_UB_21      -0.0172038000
_diffrn_orient_matrix_UB_22      0.0326007000
_diffrn_orient_matrix_UB_23      -0.0309153000
_diffrn_orient_matrix_UB_31      -0.1039923000
_diffrn_orient_matrix_UB_32      0.0517852000
_diffrn_orient_matrix_UB_33      0.0082226000
_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         0.687
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                7340
_reflns_number_total             7648
_reflns_odcompleteness_completeness 99.76
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2797 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.044
_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)+(0.0623P)²+4.4699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1209
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C26(H26), C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C40(H40A,H40B,H40C)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.39370(7) 0.62464(6) 0.38097(2) 0.02559(18) Uani 1 1 d . . . . .
P1 P 0.59579(7) 0.96711(7) 0.38734(2) 0.02361(18) Uani 1 1 d . . . . .
F1 F 0.2334(3) 1.0630(3) 0.52177(6) 0.0917(13) Uani 1 1 d . . . . .
F2 F 0.3929(4) 1.0435(6) 0.52222(8) 0.141(2) Uani 1 1 d . . . . .
F3 F 0.3353(5) 1.1597(3) 0.49702(10) 0.127(2) Uani 1 1 d . . . . .
F4 F 0.3957(4) 1.1456(3) 0.26324(7) 0.0918(13) Uani 1 1 d . . . . .
F5 F 0.3535(3) 1.3055(3) 0.26205(6) 0.0715(9) Uani 1 1 d . . . . .
F6 F 0.5113(3) 1.2617(3) 0.26968(6) 0.0754(10) Uani 1 1 d . . . . .
O1 O 0.7693(2) 0.7158(2) 0.46636(6) 0.0417(7) Uani 1 1 d . . . . .
O2 O 0.7101(2) 0.5463(2) 0.46208(6) 0.0447(7) Uani 1 1 d . . . . .
O3 O 0.3043(3) 0.9983(3) 0.48533(7) 0.0690(11) Uani 1 1 d . . . . .
O4 O 0.3899(2) 1.2386(2) 0.30230(6) 0.0431(7) Uani 1 1 d . . . . .
O5 O 0.3645(2) 0.7286(2) 0.38878(5) 0.0339(6) Uani 1 1 d . . . . .
O6 O 0.3450(2) 0.5804(2) 0.35649(5) 0.0356(6) Uani 1 1 d . . . . .
O7 O 0.69865(19) 1.01169(19) 0.39518(5) 0.0293(5) Uani 1 1 d . . . . .
N1 N 0.5190(2) 0.6247(2) 0.37469(6) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.544(4) 0.572(4) 0.3633(9) 0.045(13) Uiso 1 1 d . . . . .
C1 C 0.3740(3) 0.5403(3) 0.41069(7) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.3639(3) 0.4328(3) 0.40529(7) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.3420(3) 0.3667(3) 0.42824(8) 0.0339(8) Uani 1 1 d . . . . .
C4 C 0.3370(3) 0.4093(3) 0.45506(8) 0.0368(9) Uani 1 1 d . . . . .
H4 H 0.320977 0.365499 0.470082 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3547(3) 0.5136(3) 0.46062(7) 0.0334(8) Uani 1 1 d . . . . .
C6 C 0.3730(3) 0.5827(3) 0.43824(7) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.3928(4) 0.6959(3) 0.44564(8) 0.0397(9) Uani 1 1 d . . . . .
H7A H 0.443917 0.724215 0.433013 0.060 Uiso 1 1 calc R U . . .
H7B H 0.417877 0.700517 0.464675 0.060 Uiso 1 1 calc R U . . .
H7C H 0.329058 0.734567 0.443926 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3522(4) 0.5517(4) 0.49094(9) 0.0522(12) Uani 1 1 d . . . . .
H8A H 0.420715 0.573903 0.496430 0.078 Uiso 1 1 calc R U . . .
H8B H 0.329671 0.496208 0.503060 0.078 Uiso 1 1 calc R U . . .
H8C H 0.304676 0.609230 0.492484 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3249(4) 0.2517(4) 0.42453(10) 0.0504(11) Uani 1 1 d . . . . .
H9A H 0.271887 0.240349 0.410580 0.076 Uiso 1 1 calc R U . . .
H9B H 0.303258 0.221790 0.442138 0.076 Uiso 1 1 calc R U . . .
H9C H 0.388659 0.219538 0.418502 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3789(3) 0.3814(3) 0.37684(8) 0.0360(8) Uani 1 1 d . . . . .
H10A H 0.314176 0.381848 0.366702 0.054 Uiso 1 1 calc R U . . .
H10B H 0.401650 0.310837 0.379487 0.054 Uiso 1 1 calc R U . . .
H10C H 0.430526 0.419077 0.366295 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5878(3) 0.6518(3) 0.39762(7) 0.0230(6) Uani 1 1 d . . . . .
C12 C 0.6238(3) 0.7544(3) 0.39986(6) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.6880(3) 0.7821(3) 0.42283(7) 0.0263(7) Uani 1 1 d . . . . .
H13 H 0.713452 0.849511 0.424822 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7114(3) 0.7059(3) 0.44211(7) 0.0288(7) Uani 1 1 d . . . . .
C15 C 0.6764(3) 0.6050(3) 0.43938(7) 0.0297(7) Uani 1 1 d . . . . .
C16 C 0.6145(3) 0.5748(3) 0.41728(7) 0.0277(7) Uani 1 1 d . . . . .
H16 H 0.591423 0.506490 0.415419 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7851(4) 0.6112(4) 0.47575(10) 0.0505(11) Uani 1 1 d . . . . .
H17A H 0.776610 0.607171 0.496051 0.061 Uiso 1 1 calc R U . . .
H17B H 0.855036 0.588386 0.471046 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5983(3) 0.8310(3) 0.37639(7) 0.0249(7) Uani 1 1 d . . . . .
H18 H 0.528242 0.813920 0.369601 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6728(3) 0.8167(3) 0.35145(7) 0.0289(8) Uani 1 1 d . . . . .
C20 C 0.6327(4) 0.7974(4) 0.32467(8) 0.0431(10) Uani 1 1 d . . . . .
H20 H 0.561001 0.797004 0.321766 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7006(5) 0.7787(4) 0.30216(9) 0.0603(14) Uani 1 1 d . . . . .
H21 H 0.673882 0.766659 0.284220 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8057(5) 0.7781(4) 0.30634(10) 0.0581(14) Uani 1 1 d . . . . .
H22 H 0.850367 0.764003 0.291373 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8459(4) 0.7985(3) 0.33279(9) 0.0442(10) Uani 1 1 d . . . . .
H23 H 0.917657 0.798692 0.335572 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7793(3) 0.8186(3) 0.35527(8) 0.0336(8) Uani 1 1 d . . . . .
H24 H 0.806784 0.833333 0.372981 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5369(3) 1.0384(3) 0.35862(7) 0.0256(7) Uani 1 1 d . . . . .
C26 C 0.4487(3) 1.0055(3) 0.34401(8) 0.0355(8) Uani 1 1 d . . . . .
H26 H 0.421593 0.939421 0.347270 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4012(3) 1.0709(3) 0.32467(8) 0.0386(9) Uani 1 1 d . . . . .
H27 H 0.341736 1.049725 0.315038 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4440(3) 1.1681(3) 0.31997(8) 0.0334(8) Uani 1 1 d . . . . .
C29 C 0.5321(3) 1.2021(3) 0.33350(7) 0.0316(8) Uani 1 1 d . . . . .
H29 H 0.559225 1.267981 0.329923 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5798(3) 1.1355(3) 0.35272(7) 0.0283(7) Uani 1 1 d . . . . .
H30 H 0.640813 1.156137 0.361705 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4131(4) 1.2386(4) 0.27517(9) 0.0479(11) Uani 1 1 d . . . . .
C32 C 0.5054(3) 0.9776(3) 0.41646(7) 0.0278(7) Uani 1 1 d . . . . .
C33 C 0.5448(4) 1.0073(4) 0.44234(9) 0.0522(12) Uani 1 1 d . . . . .
H33 H 0.615443 1.022190 0.444120 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4798(4) 1.0153(5) 0.46588(10) 0.0650(16) Uani 1 1 d . . . . .
H34 H 0.506634 1.033958 0.483385 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3761(4) 0.9951(4) 0.46263(8) 0.0432(10) Uani 1 1 d . . . . .
C36 C 0.3341(3) 0.9684(3) 0.43708(9) 0.0382(9) Uani 1 1 d . . . . .
H36 H 0.262771 0.957459 0.435253 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3992(3) 0.9581(3) 0.41405(8) 0.0339(8) Uani 1 1 d . . . . .
H37 H 0.371750 0.937785 0.396745 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3146(5) 1.0637(5) 0.50569(11) 0.0665(16) Uani 1 1 d . . . . .
O8 O 0.8936(2) 0.9727(2) 0.41198(5) 0.0313(5) Uani 1 1 d . . . . .
H8 H 0.833536 0.979390 0.406318 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8979(5) 0.9970(4) 0.44144(10) 0.0642(15) Uani 1 1 d . . . . .
H39A H 0.865689 0.941206 0.452134 0.077 Uiso 1 1 calc R U . . .
H39B H 0.859094 1.060500 0.445009 0.077 Uiso 1 1 calc R U . . .
C40 C 1.0044(6) 1.0104(6) 0.45065(12) 0.0808(19) Uani 1 1 d . . . . .
H40A H 1.035700 1.067013 0.440475 0.121 Uiso 1 1 calc R U . . .
H40B H 1.042873 0.947558 0.447129 0.121 Uiso 1 1 calc R U . . .
H40C H 1.005466 1.025542 0.470480 0.121 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
S1 O5 1.435(3) . ?
S1 O6 1.435(3) . ?
S1 N1 1.635(3) . ?
S1 C1 1.795(4) . ?
P1 O7 1.486(3) . ?
P1 C18 1.822(3) . ?
P1 C25 1.806(3) . ?
P1 C32 1.808(4) . ?
F1 C38 1.291(6) . ?
F2 C38 1.301(8) . ?
F3 C38 1.326(7) . ?
F4 C31 1.339(6) . ?
F5 C31 1.308(5) . ?
F6 C31 1.320(6) . ?
O1 C14 1.375(4) . ?
O1 C17 1.428(5) . ?
O2 C15 1.383(4) . ?
O2 C17 1.429(5) . ?
O3 C35 1.418(5) . ?
O3 C38 1.285(6) . ?
O4 C28 1.414(4) . ?
O4 C31 1.320(5) . ?
N1 H1 0.93(5) . ?
N1 C11 1.443(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.408(5) . ?
C2 C10 1.513(5) . ?
C3 C4 1.386(6) . ?
C3 C9 1.502(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C5 C6 1.403(5) . ?
C5 C8 1.519(5) . ?
C6 C7 1.516(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.399(5) . ?
C11 C16 1.401(5) . ?
C12 C13 1.411(5) . ?
C12 C18 1.521(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.370(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.531(5) . ?
C19 C20 1.392(5) . ?
C19 C24 1.379(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(5) . ?
C25 C30 1.390(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(6) . ?
C28 C29 1.370(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(5) . ?
C30 H30 0.9300 . ?
C32 C33 1.381(5) . ?
C32 C37 1.390(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(7) . ?
C35 C36 1.370(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9300 . ?
O8 H8 0.8200 . ?
O8 C39 1.432(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.445(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
O5 S1 O6 117.56(16) . . ?
O5 S1 N1 107.68(16) . . ?
O5 S1 C1 108.76(16) . . ?
O6 S1 N1 106.31(16) . . ?
O6 S1 C1 109.58(16) . . ?
N1 S1 C1 106.37(16) . . ?
O7 P1 C18 115.12(15) . . ?
O7 P1 C25 111.41(15) . . ?
O7 P1 C32 110.49(15) . . ?
C25 P1 C18 106.14(15) . . ?
C25 P1 C32 105.67(16) . . ?
C32 P1 C18 107.48(16) . . ?
C14 O1 C17 104.5(3) . . ?
C15 O2 C17 104.3(3) . . ?
C38 O3 C35 121.5(4) . . ?
C31 O4 C28 117.8(3) . . ?
S1 N1 H1 117(3) . . ?
C11 N1 S1 117.7(2) . . ?
C11 N1 H1 114(3) . . ?
C2 C1 S1 117.4(3) . . ?
C2 C1 C6 122.9(3) . . ?
C6 C1 S1 119.6(3) . . ?
C1 C2 C10 125.2(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C10 116.9(3) . . ?
C2 C3 C9 122.0(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C9 119.2(4) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.3(4) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C8 119.3(4) . . ?
C6 C5 C8 121.0(4) . . ?
C1 C6 C7 125.5(3) . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 C7 117.3(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 119.1(3) . . ?
C12 C11 C16 122.1(3) . . ?
C16 C11 N1 118.8(3) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 C18 118.9(3) . . ?
C13 C12 C18 121.8(3) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.6(3) . . ?
C14 C13 H13 121.2 . . ?
O1 C14 C15 110.0(3) . . ?
C13 C14 O1 127.6(3) . . ?
C13 C14 C15 122.4(3) . . ?
C14 C15 O2 109.7(3) . . ?
C16 C15 O2 128.5(4) . . ?
C16 C15 C14 121.8(3) . . ?
C11 C16 H16 121.6 . . ?
C15 C16 C11 116.9(3) . . ?
C15 C16 H16 121.6 . . ?
O1 C17 O2 108.1(3) . . ?
O1 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
O2 C17 H17A 110.1 . . ?
O2 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
P1 C18 H18 107.0 . . ?
C12 C18 P1 114.5(2) . . ?
C12 C18 H18 107.0 . . ?
C12 C18 C19 110.7(3) . . ?
C19 C18 P1 110.3(2) . . ?
C19 C18 H18 107.0 . . ?
C20 C19 C18 119.6(4) . . ?
C24 C19 C18 121.0(3) . . ?
C24 C19 C20 119.3(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.3(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P1 124.2(3) . . ?
C30 C25 P1 116.1(3) . . ?
C30 C25 C26 119.5(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 O4 118.5(3) . . ?
C29 C28 O4 118.6(4) . . ?
C29 C28 C27 122.7(3) . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.3(4) . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
F5 C31 F4 106.7(4) . . ?
F5 C31 F6 108.5(4) . . ?
F5 C31 O4 109.4(4) . . ?
F6 C31 F4 106.1(4) . . ?
O4 C31 F4 111.9(4) . . ?
O4 C31 F6 114.0(4) . . ?
C33 C32 P1 117.7(3) . . ?
C33 C32 C37 118.8(4) . . ?
C37 C32 P1 123.5(3) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 O3 122.9(4) . . ?
C34 C35 C36 122.1(4) . . ?
C36 C35 O3 115.0(4) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(4) . . ?
C37 C36 H36 120.5 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.6 . . ?
F1 C38 F2 105.4(4) . . ?
F1 C38 F3 110.6(5) . . ?
F2 C38 F3 102.6(6) . . ?
O3 C38 F1 110.8(5) . . ?
O3 C38 F2 113.7(6) . . ?
O3 C38 F3 113.2(5) . . ?
C39 O8 H8 109.5 . . ?
O8 C39 H39A 109.4 . . ?
O8 C39 H39B 109.4 . . ?
O8 C39 C40 111.0(5) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
S1 N1 C11 C12 -96.3(3) . . . . ?
S1 N1 C11 C16 82.3(4) . . . . ?
S1 C1 C2 C3 -176.2(3) . . . . ?
S1 C1 C2 C10 6.4(5) . . . . ?
S1 C1 C6 C5 178.5(3) . . . . ?
S1 C1 C6 C7 -3.2(5) . . . . ?
P1 C18 C19 C20 -108.0(4) . . . . ?
P1 C18 C19 C24 74.5(4) . . . . ?
P1 C25 C26 C27 171.9(3) . . . . ?
P1 C25 C30 C29 -171.8(3) . . . . ?
P1 C32 C33 C34 -178.9(5) . . . . ?
P1 C32 C37 C36 -179.4(3) . . . . ?
O1 C14 C15 O2 0.6(4) . . . . ?
O1 C14 C15 C16 178.4(3) . . . . ?
O2 C15 C16 C11 177.0(4) . . . . ?
O3 C35 C36 C37 -176.7(4) . . . . ?
O4 C28 C29 C30 174.5(3) . . . . ?
O5 S1 N1 C11 61.7(3) . . . . ?
O5 S1 C1 C2 159.1(3) . . . . ?
O5 S1 C1 C6 -23.1(3) . . . . ?
O6 S1 N1 C11 -171.5(2) . . . . ?
O6 S1 C1 C2 29.4(3) . . . . ?
O6 S1 C1 C6 -152.9(3) . . . . ?
O7 P1 C18 C12 68.6(3) . . . . ?
O7 P1 C18 C19 -57.1(3) . . . . ?
O7 P1 C25 C26 169.8(3) . . . . ?
O7 P1 C25 C30 -15.2(3) . . . . ?
O7 P1 C32 C33 -10.2(4) . . . . ?
O7 P1 C32 C37 169.3(3) . . . . ?
N1 S1 C1 C2 -85.1(3) . . . . ?
N1 S1 C1 C6 92.6(3) . . . . ?
N1 C11 C12 C13 177.7(3) . . . . ?
N1 C11 C12 C18 -6.3(4) . . . . ?
N1 C11 C16 C15 -177.3(3) . . . . ?
C1 S1 N1 C11 -54.7(3) . . . . ?
C1 C2 C3 C4 -3.4(5) . . . . ?
C1 C2 C3 C9 177.2(4) . . . . ?
C2 C1 C6 C5 -4.0(5) . . . . ?
C2 C1 C6 C7 174.4(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 3.7(6) . . . . ?
C3 C4 C5 C8 -177.2(4) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C6 C1 C2 C3 6.2(5) . . . . ?
C6 C1 C2 C10 -171.2(3) . . . . ?
C8 C5 C6 C1 180.0(4) . . . . ?
C8 C5 C6 C7 1.5(6) . . . . ?
C9 C3 C4 C5 178.0(4) . . . . ?
C10 C2 C3 C4 174.2(4) . . . . ?
C10 C2 C3 C9 -5.2(6) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C11 C12 C18 P1 154.1(3) . . . . ?
C11 C12 C18 C19 -80.5(4) . . . . ?
C12 C11 C16 C15 1.3(5) . . . . ?
C12 C13 C14 O1 -177.9(4) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C12 C18 C19 C20 124.2(4) . . . . ?
C12 C18 C19 C24 -53.3(4) . . . . ?
C13 C12 C18 P1 -29.9(4) . . . . ?
C13 C12 C18 C19 95.5(4) . . . . ?
C13 C14 C15 O2 -178.7(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 O1 C17 O2 -18.0(5) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C15 O2 C17 O1 18.2(5) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C16 C11 C12 C18 175.1(3) . . . . ?
C17 O1 C14 C13 -170.0(4) . . . . ?
C17 O1 C14 C15 10.7(4) . . . . ?
C17 O2 C15 C14 -11.6(4) . . . . ?
C17 O2 C15 C16 170.7(4) . . . . ?
C18 P1 C25 C26 43.8(3) . . . . ?
C18 P1 C25 C30 -141.2(3) . . . . ?
C18 P1 C32 C33 116.1(4) . . . . ?
C18 P1 C32 C37 -64.3(3) . . . . ?
C18 C12 C13 C14 -176.3(3) . . . . ?
C18 C19 C20 C21 -176.6(4) . . . . ?
C18 C19 C24 C23 175.6(3) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C19 C24 C23 -1.8(6) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C23 C24 C19 1.1(6) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
C25 P1 C18 C12 -167.7(2) . . . . ?
C25 P1 C18 C19 66.7(3) . . . . ?
C25 P1 C32 C33 -130.9(4) . . . . ?
C25 P1 C32 C37 48.7(4) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C25 C30 C29 3.4(5) . . . . ?
C26 C27 C28 O4 -174.0(4) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 O4 C31 F4 59.9(5) . . . . ?
C28 O4 C31 F5 177.9(4) . . . . ?
C28 O4 C31 F6 -60.5(6) . . . . ?
C28 C29 C30 C25 -2.0(5) . . . . ?
C30 C25 C26 C27 -2.9(6) . . . . ?
C31 O4 C28 C27 -91.8(5) . . . . ?
C31 O4 C28 C29 93.5(5) . . . . ?
C32 P1 C18 C12 -55.0(3) . . . . ?
C32 P1 C18 C19 179.4(2) . . . . ?
C32 P1 C25 C26 -70.1(3) . . . . ?
C32 P1 C25 C30 104.8(3) . . . . ?
C32 C33 C34 C35 -1.3(9) . . . . ?
C33 C32 C37 C36 0.2(6) . . . . ?
C33 C34 C35 O3 178.3(5) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
C34 C35 C36 C37 2.3(7) . . . . ?
C35 O3 C38 F1 171.0(5) . . . . ?
C35 O3 C38 F2 -70.5(7) . . . . ?
C35 O3 C38 F3 46.0(8) . . . . ?
C35 C36 C37 C32 -2.1(6) . . . . ?
C37 C32 C33 C34 1.5(8) . . . . ?
C38 O3 C35 C34 34.1(8) . . . . ?
C38 O3 C35 C36 -146.8(5) . . . . ?

_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 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.671
