# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Pnma
_database_code_depnum_ccdc_archive 'CCDC 2202555'
loop_
_audit_author_name
_audit_author_address
'Junchao Liu'
;Nanchang University
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-09-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 F6 N O4 S2, 0.5(C12 H12 F4 N2), C12 H24 O6'
_chemical_formula_sum            'C20 H30 F8 N2 O10 S2'
_chemical_formula_weight         674.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F'
_chemical_oxdiff_usercomment     'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.2739(8)
_cell_length_b                   22.9415(11)
_cell_length_c                   8.5182(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2984.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    322.97(14)
_cell_measurement_theta_max      73.6260
_cell_measurement_theta_min      3.8630
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
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    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9546
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.702
_diffrn_reflns_theta_min         5.540
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      322.97(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 100.00   0.50    1.70    --  107.00 -96.00  73.00   66
  2  ω     36.00  64.00   0.50    1.70    --  107.00-116.00 -10.00   56
  3  ω     72.00  99.00   0.50    1.70    --  107.00-116.00 -10.00   54
  4  ω     44.00  70.00   0.50    1.70    --  107.00 -61.00 -60.00   52
  5  ω     38.00  65.00   0.50    1.70    --  107.00 -61.00 -30.00   54
  6  ω     88.00 174.00   0.50    1.70    --  107.00  29.00   2.00  172
  7  ω     54.00 110.00   0.50    0.50    --   44.90  29.00   2.00  112
  8  ω    -94.00 -51.00   0.50    0.50    --  -44.90 125.00-180.00   86
  9  ω    -50.00 -18.00   0.50    0.50    --  -44.90 125.00-180.00   64
 10  ω    -84.00 -30.00   0.50    1.70    -- -102.00  96.00-177.00  108
 11  ω    -93.00 -28.00   0.50    1.70    -- -102.00  77.00-180.00  130
 12  ω    -69.00 -40.00   0.50    1.70    -- -102.00  61.00-180.00   58
 13  ω    -33.00  -1.00   0.50    0.50    --  -44.90  37.00-180.00   64
 14  ω    -67.00 -34.00   0.50    1.70    -- -102.00  61.00   0.00   66
 15  ω    -11.00  31.00   0.50    0.50    --  -44.90  19.00  90.00   84
;
_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      -0.0087455000
_diffrn_orient_matrix_UB_12      -0.0547352000
_diffrn_orient_matrix_UB_13      0.1036442000
_diffrn_orient_matrix_UB_21      0.0380110000
_diffrn_orient_matrix_UB_22      -0.0376161000
_diffrn_orient_matrix_UB_23      -0.1334089000
_diffrn_orient_matrix_UB_31      0.0930582000
_diffrn_orient_matrix_UB_32      0.0101480000
_diffrn_orient_matrix_UB_33      0.0641108000
_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                1933
_reflns_number_total             2983
_reflns_odcompleteness_completeness 99.38
_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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.1332
_refine_ls_restrained_S_all      1.618
_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)+(0.0001P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C8-C9
 2.4 with sigma of 0.01
 S1-C13 = S2-C20
 1.84 with sigma of 0.01
 C20-F7 = C20-F8 = C20-F6
 1.38 with sigma of 0.01
 F7-F8 = F7-F6 = F8-F6
 1.78 with sigma of 0.01
 S2-F7 = S2-F8 = S2-F6
 2.6 with sigma of 0.01
 O6-C17
 2.4 with sigma of 0.01
 C20-O10
 2.5 with sigma of 0.01
 C8-O1
 2.4 with sigma of 0.01
 C12-C11 = C15-C14 = C19-C17 = C18-C16 = C8-C7 = C9-C10
 1.54 with sigma of 0.01
 S2-O10 = S2-O9 = S1-O8 = S1-O7
 1.42 with sigma of 0.01
 F5-F3
 1.83 with sigma of 0.01
 F3-F4
 1.83 with sigma of 0.01
 F4-F5
 1.83 with sigma of 0.01
 O5-C17 = O5-C15 = O4-C12 = O4-C14 = O3-C10 = O3-C11 = O2-C9 = O2-C8 = O1-C7 =
 O1-C16 = O6-C18 = O6-C19
 1.43 with sigma of 0.01
 O2-C9 \\sim O2-C8 \\sim O3-C10 \\sim O3-C11 \\sim O4-C12 \\sim O4-C14 \\sim
O5-C15 \\sim O5-C17 \\sim O6-C19
 \\sim O6-C18 \\sim O1-C7 \\sim O1-C16
 with sigma of 0.02
 S1-C13 \\sim S2-C20
 with sigma of 0.01
 F7-F8 \\sim F7-F6 \\sim F8-F6
 with sigma of 0.02
 S1-N2 \\sim S2-N2
 with sigma of 0.01
 O9-C20 \\sim O10-C20
 with sigma of 0.02
 S1-F3 \\sim S1-F4 \\sim S1-F5 \\sim F3-F4 \\sim F3-F5 \\sim F4-F5
 with sigma of 0.04
 C13-S1 \\sim C13-F3 \\sim C13-F4 \\sim C13-F5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O1) \\sim
Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C19)
\\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O6, O3, C10, C11, C9, C12, O2, C8, C14, C7, C15, O1, O5, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F8, F6, F7, S1, C13, N2, O8, O7, F4, F3, F5, S2, C20, O9, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: S1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) O3(0.5) O2(0.5) O6(0.5) O1(0.5)
 F3(0.5) C2(0.5) H2(0.5) C13(0.5) F4(0.5) C3(0.5) F5(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) C9(0.5) H9A(0.5) H9B(0.5) F2(0.5) C8(0.5) H8A(0.5) H8B(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 N2(0.5) O8(0.5) O7(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) O5(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) O4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) F7(0.5) F8(0.5) C20(0.5) F6(0.5) S2(0.5) O9(0.5)
 O10(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B), C11(H11A,H11B),
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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
S1 S 0.5746(5) 0.5240(3) 0.5498(11) 0.184(4) Uani 0.5 1 d D . P A -1
F1 F 0.5294(3) 0.250000 0.2330(5) 0.1536(18) Uani 1 2 d S T P . .
N1 N 0.5190(3) 0.250000 0.8804(6) 0.0875(14) Uani 1 2 d S T P D .
H1A H 0.471942 0.230986 0.914502 0.105 Uiso 0.5 1 calc R U P B -1
H1B H 0.517603 0.286566 0.915214 0.105 Uiso 0.5 1 calc R U P B -1
H1C H 0.567067 0.232448 0.915985 0.105 Uiso 0.5 1 calc R U P B -1
C1 C 0.5199(4) 0.250000 0.7122(7) 0.0788(15) Uani 1 2 d S T P . .
O3 O 0.4015(12) 0.3418(7) 1.035(2) 0.236(7) Uani 0.5 1 d D U P C -1
O2 O 0.5829(8) 0.3634(5) 0.9622(14) 0.162(4) Uani 0.5 1 d D U P C -1
O6 O 0.6349(7) 0.1506(4) 0.9422(13) 0.141(3) Uani 0.5 1 d D U P C -1
O1 O 0.7022(6) 0.2657(5) 0.9818(11) 0.178(4) Uani 0.5 1 d D U P C -1
F3 F 0.6682(12) 0.4828(10) 0.3570(15) 0.358(12) Uani 0.5 1 d D . P A -1
C2 C 0.5425(10) 0.2974(8) 0.623(3) 0.101(5) Uani 0.5 1 d . . P D -1
H2 H 0.556164 0.332100 0.673347 0.122 Uiso 0.5 1 calc R U P D -1
C13 C 0.6583(9) 0.4851(7) 0.4907(18) 0.259(12) Uani 0.5 1 d D . P A -1
F4 F 0.7212(11) 0.5023(8) 0.553(3) 0.326(15) Uani 0.5 1 d D . P A -1
C3 C 0.5456(10) 0.2958(7) 0.468(2) 0.095(4) Uani 0.5 1 d . . P D -1
F5 F 0.6421(11) 0.4374(5) 0.536(3) 0.325(12) Uani 0.5 1 d D . P A -1
C10 C 0.4373(9) 0.3960(7) 0.987(2) 0.165(6) Uani 0.5 1 d D U P C -1
H10A H 0.401097 0.427075 1.029320 0.198 Uiso 0.5 1 calc R U P C -1
H10B H 0.434266 0.398387 0.873640 0.198 Uiso 0.5 1 calc R U P C -1
C9 C 0.5311(8) 0.4066(6) 1.0374(18) 0.136(5) Uani 0.5 1 d D U P C -1
H9A H 0.549889 0.445242 1.005916 0.163 Uiso 0.5 1 calc R U P C -1
H9B H 0.536436 0.403384 1.150523 0.163 Uiso 0.5 1 calc R U P C -1
F2 F 0.5649(7) 0.3412(3) 0.3858(8) 0.204(4) Uani 0.5 1 d . . P D -1
C8 C 0.6730(8) 0.3669(5) 1.012(2) 0.173(6) Uani 0.5 1 d D U P C -1
H8A H 0.677103 0.359753 1.124346 0.207 Uiso 0.5 1 calc R U P C -1
H8B H 0.696154 0.405491 0.991007 0.207 Uiso 0.5 1 calc R U P C -1
C7 C 0.7251(12) 0.3214(5) 0.9230(19) 0.167(6) Uani 0.5 1 d D U P C -1
H7A H 0.711770 0.323681 0.811808 0.200 Uiso 0.5 1 calc R U P C -1
H7B H 0.787298 0.328126 0.936834 0.200 Uiso 0.5 1 calc R U P C -1
C11 C 0.3197(14) 0.3285(10) 0.966(3) 0.251(11) Uani 0.5 1 d D U P C -1
H11A H 0.325236 0.316583 0.857275 0.301 Uiso 0.5 1 calc R U P C -1
H11B H 0.278313 0.360408 0.974739 0.301 Uiso 0.5 1 calc R U P C -1
C12 C 0.2973(12) 0.2780(6) 1.074(2) 0.206(9) Uani 0.5 1 d D U P C -1
H12A H 0.322163 0.283126 1.177720 0.248 Uiso 0.5 1 calc R U P C -1
H12B H 0.234522 0.272374 1.082483 0.248 Uiso 0.5 1 calc R U P C -1
N2 N 0.5028(6) 0.5066(6) 0.4212(15) 0.184(5) Uani 0.5 1 d D . P A -1
O8 O 0.6006(9) 0.5715(5) 0.453(2) 0.210(7) Uani 0.5 1 d D . P A -1
O7 O 0.5832(18) 0.5182(9) 0.7147(13) 0.325(11) Uani 0.5 1 d D . P A -1
C14 C 0.3212(9) 0.1787(5) 1.0720(16) 0.139(4) Uani 0.5 1 d D U P C -1
H14A H 0.258855 0.170878 1.078804 0.166 Uiso 0.5 1 calc R U P C -1
H14B H 0.345984 0.179158 1.176769 0.166 Uiso 0.5 1 calc R U P C -1
C15 C 0.3669(7) 0.1348(7) 0.9681(19) 0.164(6) Uani 0.5 1 d D U P C -1
H15A H 0.350134 0.095192 0.994611 0.196 Uiso 0.5 1 calc R U P C -1
H15B H 0.354578 0.141810 0.857988 0.196 Uiso 0.5 1 calc R U P C -1
O5 O 0.4556(6) 0.1453(3) 1.0035(11) 0.127(3) Uani 0.5 1 d D U P C -1
C16 C 0.7490(10) 0.2171(6) 0.922(2) 0.180(7) Uani 0.5 1 d D U P C -1
H16A H 0.811432 0.222410 0.938096 0.216 Uiso 0.5 1 calc R U P C -1
H16B H 0.738084 0.212533 0.810850 0.216 Uiso 0.5 1 calc R U P C -1
C17 C 0.5019(7) 0.0943(5) 0.9637(17) 0.137(5) Uani 0.5 1 d D U P C -1
H17A H 0.499860 0.088391 0.851031 0.165 Uiso 0.5 1 calc R U P C -1
H17B H 0.475121 0.060881 1.014139 0.165 Uiso 0.5 1 calc R U P C -1
C18 C 0.7171(10) 0.1640(8) 1.012(2) 0.183(7) Uani 0.5 1 d D U P C -1
H18A H 0.757586 0.131699 0.999725 0.219 Uiso 0.5 1 calc R U P C -1
H18B H 0.710415 0.172635 1.122319 0.219 Uiso 0.5 1 calc R U P C -1
C19 C 0.5971(8) 0.1004(5) 1.0175(16) 0.132(4) Uani 0.5 1 d D U P C -1
H19A H 0.599390 0.104967 1.130648 0.159 Uiso 0.5 1 calc R U P C -1
H19B H 0.629808 0.065650 0.989546 0.159 Uiso 0.5 1 calc R U P C -1
O4 O 0.3381(7) 0.2317(5) 0.9910(12) 0.176(4) Uani 0.5 1 d D U P C -1
C5 C 0.5001(8) 0.1967(8) 0.470(3) 0.106(5) Uani 0.5 1 d . . P D -1
H5 H 0.484032 0.163507 0.413980 0.127 Uiso 0.5 1 calc R U P D -1
C6 C 0.5007(9) 0.1975(9) 0.636(3) 0.091(4) Uani 0.5 1 d . . P D -1
H6 H 0.488677 0.163924 0.693572 0.110 Uiso 0.5 1 calc R U P D -1
C4 C 0.5256(5) 0.250000 0.3911(8) 0.106(2) Uani 1 2 d S T P . .
F7 F 0.2587(5) 0.5121(6) 0.4650(18) 0.193(6) Uani 0.5 1 d D . P A -1
F8 F 0.3385(9) 0.5612(6) 0.365(2) 0.317(12) Uani 0.5 1 d D . P A -1
C20 C 0.3413(5) 0.5229(3) 0.4714(15) 0.200(9) Uani 0.5 1 d D . P A -1
F6 F 0.3306(10) 0.5627(6) 0.579(2) 0.333(12) Uani 0.5 1 d D . P A -1
S2 S 0.4204(3) 0.4721(3) 0.4907(12) 0.190(4) Uani 0.5 1 d D . P A -1
O9 O 0.3826(10) 0.4288(8) 0.384(3) 0.289(11) Uani 0.5 1 d D . P A -1
O10 O 0.4104(17) 0.4520(12) 0.646(2) 0.53(3) Uani 0.5 1 d D . P A -1


_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 C13 1.639(7) . ?
S1 N2 1.600(9) . ?
S1 O8 1.423(9) . ?
S1 O7 1.417(9) . ?
F1 C4 1.348(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.433(7) . ?
C1 C2 1.37(2) . ?
C1 C6 1.40(2) . ?
O3 C10 1.420(8) . ?
O3 C11 1.415(8) . ?
O2 C9 1.421(8) . ?
O2 C8 1.443(8) . ?
O6 C18 1.421(8) . ?
O6 C19 1.440(8) . ?
O1 C7 1.416(8) . ?
O1 C16 1.418(8) . ?
F3 C13 1.150(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.32(3) . ?
C13 F4 1.165(12) . ?
C13 F5 1.186(13) . ?
C3 F2 1.290(17) . ?
C3 C4 1.275(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.514(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.518(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.517(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 O4 1.421(8) . ?
N2 S2 1.600(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(10) . ?
C14 O4 1.421(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O5 1.409(8) . ?
O5 C17 1.409(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C18 1.517(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C19 1.531(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.42(3) . ?
C5 C4 1.45(2) . ?
C6 H6 0.9300 . ?
F7 C20 1.287(8) . ?
F8 C20 1.263(8) . ?
C20 F6 1.304(9) . ?
C20 S2 1.687(6) . ?
S2 O9 1.466(9) . ?
S2 O10 1.410(10) . ?

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
N2 S1 C13 100.9(9) . . ?
O8 S1 C13 91.2(9) . . ?
O8 S1 N2 89.2(10) . . ?
O7 S1 C13 100.5(12) . . ?
O7 S1 N2 136.0(15) . . ?
O7 S1 O8 128.2(12) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C2 C1 N1 123.9(10) . . ?
C2 C1 C6 118.6(7) . . ?
C6 C1 N1 117.4(9) . . ?
C11 O3 C10 114.1(15) . . ?
C9 O2 C8 111.1(8) . . ?
C18 O6 C19 110.0(10) . . ?
C7 O1 C16 117.3(11) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(18) . . ?
C3 C2 H2 118.6 . . ?
F3 C13 S1 115.5(12) . . ?
F3 C13 F4 110.9(12) . . ?
F3 C13 F5 107.9(11) . . ?
F4 C13 S1 108.6(13) . . ?
F4 C13 F5 109.8(12) . . ?
F5 C13 S1 103.8(10) . . ?
F2 C3 C2 121.9(17) . . ?
C4 C3 C2 121.9(16) . . ?
C4 C3 F2 116.2(13) . . ?
O3 C10 H10A 108.5 . . ?
O3 C10 H10B 108.5 . . ?
O3 C10 C9 115.0(15) . . ?
H10A C10 H10B 107.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
O2 C9 C10 106.8(12) . . ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
O2 C8 C7 108.2(13) . . ?
H8A C8 H8B 108.4 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
O1 C7 C8 108.3(9) . . ?
O1 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O3 C11 H11A 112.5 . . ?
O3 C11 H11B 112.5 . . ?
O3 C11 C12 96.4(14) . . ?
H11A C11 H11B 110.0 . . ?
C12 C11 H11A 112.5 . . ?
C12 C11 H11B 112.5 . . ?
C11 C12 H12A 111.8 . . ?
C11 C12 H12B 111.8 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 C11 99.9(15) . . ?
O4 C12 H12A 111.8 . . ?
O4 C12 H12B 111.8 . . ?
S1 N2 S2 114.1(9) . . ?
H14A C14 H14B 109.3 . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
O4 C14 H14A 111.4 . . ?
O4 C14 H14B 111.4 . . ?
O4 C14 C15 101.6(12) . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
O5 C15 C14 101.8(10) . . ?
O5 C15 H15A 111.4 . . ?
O5 C15 H15B 111.4 . . ?
C17 O5 C15 106.7(9) . . ?
O1 C16 H16A 110.3 . . ?
O1 C16 H16B 110.3 . . ?
O1 C16 C18 106.9(12) . . ?
H16A C16 H16B 108.6 . . ?
C18 C16 H16A 110.3 . . ?
C18 C16 H16B 110.3 . . ?
O5 C17 H17A 109.8 . . ?
O5 C17 H17B 109.8 . . ?
O5 C17 C19 109.3(10) . . ?
H17A C17 H17B 108.3 . . ?
C19 C17 H17A 109.8 . . ?
C19 C17 H17B 109.8 . . ?
O6 C18 C16 104.4(12) . . ?
O6 C18 H18A 110.9 . . ?
O6 C18 H18B 110.9 . . ?
C16 C18 H18A 110.9 . . ?
C16 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
O6 C19 C17 108.6(8) . . ?
O6 C19 H19A 110.0 . . ?
O6 C19 H19B 110.0 . . ?
C17 C19 H19A 110.0 . . ?
C17 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C12 O4 C14 108.6(11) . . ?
C6 C5 H5 121.6 . . ?
C6 C5 C4 116.7(16) . . ?
C4 C5 H5 121.6 . . ?
C1 C6 C5 118.4(16) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
F1 C4 C5 118.3(9) . . ?
C3 C4 F1 120.2(8) . . ?
C3 C4 C5 121.4(8) . . ?
F7 C20 F6 92.3(7) . . ?
F7 C20 S2 125.1(7) . . ?
F8 C20 F7 94.0(7) . . ?
F8 C20 F6 90.6(6) . . ?
F8 C20 S2 125.2(8) . . ?
F6 C20 S2 120.4(8) . . ?
N2 S2 C20 100.6(7) . . ?
O9 S2 N2 114.6(12) . . ?
O9 S2 C20 97.2(8) . . ?
O10 S2 N2 126.5(15) . . ?
O10 S2 C20 103.9(8) . . ?
O10 S2 O9 108.6(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.89 2.12 2.794(7) 131.8 . yes
N1 H1B O2 0.89 2.06 2.865(10) 149.0 . yes

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 N2 S2 C20 110.3(10) . . . . ?
S1 N2 S2 O9 -146.7(12) . . . . ?
S1 N2 S2 O10 -6.0(19) . . . . ?
N1 C1 C2 C3 177.6(13) . . . . ?
N1 C1 C6 C5 179.2(11) . . . . ?
C1 C2 C3 F2 178.2(12) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
O3 C10 C9 O2 63.4(19) . . . . ?
O3 C11 C12 O4 -88(2) . . . . ?
O2 C8 C7 O1 -72.0(18) . . . . ?
O1 C16 C18 O6 77.5(17) . . . . ?
C2 C1 C6 C5 -4.0(19) . . . . ?
C2 C3 C4 F1 179.9(13) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C13 S1 N2 S2 115.1(11) . . . . ?
C10 O3 C11 C12 -167.4(16) . . . . ?
C9 O2 C8 C7 -177.8(12) . . . . ?
F2 C3 C4 F1 3.2(19) . . . . ?
F2 C3 C4 C5 -178.1(11) . . . . ?
C8 O2 C9 C10 -175.5(14) . . . . ?
C7 O1 C16 C18 176.0(14) . . . . ?
C11 O3 C10 C9 -170.1(19) . . . . ?
C11 C12 O4 C14 -177.7(13) . . . . ?
N2 S1 C13 F3 39.8(17) . . . . ?
N2 S1 C13 F4 165.1(14) . . . . ?
N2 S1 C13 F5 -78.1(16) . . . . ?
O8 S1 C13 F3 -49.6(17) . . . . ?
O8 S1 C13 F4 75.7(16) . . . . ?
O8 S1 C13 F5 -167.5(16) . . . . ?
O8 S1 N2 S2 -153.8(11) . . . . ?
O7 S1 C13 F3 -179.0(18) . . . . ?
O7 S1 C13 F4 -53.7(18) . . . . ?
O7 S1 C13 F5 63.1(18) . . . . ?
O7 S1 N2 S2 -3(2) . . . . ?
C14 C15 O5 C17 157.7(11) . . . . ?
C15 C14 O4 C12 179.0(13) . . . . ?
C15 O5 C17 C19 -173.4(11) . . . . ?
O5 C17 C19 O6 -58.9(14) . . . . ?
C16 O1 C7 C8 -175.0(16) . . . . ?
C18 O6 C19 C17 168.9(13) . . . . ?
C19 O6 C18 C16 -179.9(12) . . . . ?
O4 C14 C15 O5 74.3(14) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C6 C5 C4 F1 177.1(11) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
F7 C20 S2 N2 157.6(12) . . . . ?
F7 C20 S2 O9 40.9(15) . . . . ?
F7 C20 S2 O10 -70.3(18) . . . . ?
F8 C20 S2 N2 30.9(14) . . . . ?
F8 C20 S2 O9 -85.8(16) . . . . ?
F8 C20 S2 O10 162.9(19) . . . . ?
F6 C20 S2 N2 -84.4(13) . . . . ?
F6 C20 S2 O9 158.9(15) . . . . ?
F6 C20 S2 O10 47.6(19) . . . . ?

_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 1.694
_oxdiff_exptl_absorpt_empirical_full_min 0.379
####################################################################### 
# 
# 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_P21n
_database_code_depnum_ccdc_archive 'CCDC 2202556'
loop_
_audit_author_name
_audit_author_address
'Junchao Liu'
;Nanchang University
China
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2022-09-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 N0.5 O2 S), C6 H6 F2 N, 1(C12 H24 O6)'
_chemical_formula_sum            'C20 H30 F8 N2 O10 S2'
_chemical_formula_weight         674.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3948(3)
_cell_length_b                   15.3922(6)
_cell_length_c                   22.7435(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.020(4)
_cell_angle_gamma                90
_cell_volume                     2936.96(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    272.98(10)
_cell_measurement_theta_max      75.8460
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
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    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18593
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.070
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 116.00   0.50    0.10    --   44.78  30.00   1.00  176
  2  ω     92.00 137.00   0.50    0.60    --  107.00  45.00  90.00   90
  3  ω    153.00 178.00   0.50    0.60    --  107.00  45.00  90.00   50
  4  ω     95.00 178.00   0.50    0.60    --  107.00  30.00   1.00  166
  5  ω     32.00  59.00   0.50    0.10    --   44.78-125.00-180.00   54
  6  ω    -25.00   0.00   0.50    0.10    --  -44.78  30.00   1.00   50
  7  ω    -28.00  12.00   0.50    0.10    --  -44.78  37.00 150.00   80
  8  ω    -68.00 -43.00   0.50    0.60    -- -102.00  61.00 150.00   50
  9  ω    -61.00 -29.00   0.50    0.60    -- -102.00  77.00 150.00   64
 10  ω   -104.00 -65.00   0.50    0.60    -- -102.00  77.00 150.00   78
 11  ω    -63.00 -33.00   0.50    0.60    -- -102.00  61.00 120.00   60
 12  ω    -63.00 -36.00   0.50    0.60    -- -102.00  61.00  90.00   54
 13  ω    -65.00 -39.00   0.50    0.60    -- -102.00  61.00 -30.00   52
 14  ω    -68.00 -41.00   0.50    0.60    -- -102.00  61.00-150.00   54
 15  ω   -106.00 -80.00   0.50    0.60    -- -102.00 125.00  90.00   52
 16  ω   -103.00 -30.00   0.50    0.60    -- -102.00 125.00 120.00  146
 17  ω    -54.00 -28.00   0.50    0.60    -- -102.00 125.00  90.00   52
 18  ω   -117.00 -84.00   0.50    0.60    -- -102.00 -30.00-159.00   66
 19  ω   -106.00 -26.00   0.50    0.10    --  -44.78 -30.00-159.00  160
 20  ω    -31.00  26.00   0.50    0.10    --   44.78 -19.00  60.00  114
 21  ω     37.00  71.00   0.50    0.60    --  107.00 -61.00  90.00   68
 22  ω     39.00  69.00   0.50    0.60    --  107.00 -61.00 -60.00   60
 23  ω     42.00  68.00   0.50    0.60    --  107.00 -77.00-120.00   52
 24  ω     34.00  72.00   0.50    0.60    --  107.00 -61.00-150.00   76
 25  ω     40.00  67.00   0.50    0.60    --  107.00 -61.00-180.00   54
 26  ω     74.00 108.00   0.50    0.60    --  107.00 -77.00-120.00   68
 27  ω     35.00  69.00   0.50    0.60    --  107.00 -61.00-120.00   68
 28  ω     34.00  60.00   0.50    0.60    --  107.00 -61.00 -90.00   52
 29  ω    -22.00   3.00   0.50    0.10    --   44.78 -30.00-159.00   50
 30  ω     38.00  63.00   0.50    0.60    --  107.00 -61.00  30.00   50
 31  ω     38.00  71.00   0.50    0.60    --  107.00 -61.00 150.00   66
;
_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      -0.1100793000
_diffrn_orient_matrix_UB_12      0.0075188000
_diffrn_orient_matrix_UB_13      -0.0553758000
_diffrn_orient_matrix_UB_21      0.1316935000
_diffrn_orient_matrix_UB_22      -0.0389717000
_diffrn_orient_matrix_UB_23      -0.0373914000
_diffrn_orient_matrix_UB_31      -0.0651401000
_diffrn_orient_matrix_UB_32      -0.0919117000
_diffrn_orient_matrix_UB_33      0.0113440000
_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                4628
_reflns_number_total             5791
_reflns_odcompleteness_completeness 99.56
_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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     629
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.1487
_refine_ls_restrained_S_all      1.096
_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)+(0.0010P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2613
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.925(2)
 0.075(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 S1-N2
 1.78 with sigma of 0.01
 O2A-C11A = O4A-C14A
 1.42 with sigma of 0.01
 F2A-C3A = F2-C3
 1.38 with sigma of 0.01
 C20A-C19A = C17A-C18A = C15A-C16A = C14A-C13A = C11A-C12A = C9A-C10A
 1.56 with sigma of 0.01
 O1A-C20A = O1A-C9A = O2A-C11A = O2A-C10A = O4A-C15A = O5A-C17A
 1.42 with sigma of 0.005
 O3A-C13A = O5A-C16A
 1.42 with sigma of 0.005
 F6A-C8 = F6-C8 = F7A-C8 = F7-C8 = F8A-C8
 1.42 with sigma of 0.01
 F5-C7 = F3A-C7 = F4A-C7 = F4-C7
 1.42 with sigma of 0.01
 S2-O10A = S2-O10 = S2-O9 = S2-O9A
 1.43 with sigma of 0.01
 S1-C7 = S2-C8
 1.85 with sigma of 0.01
 F3A-C7 = F5-C7 = F5A-C7 = F4-C7 = F4A-C7 = F3-C7
 1.42 with sigma of 0.01
 F2-C3 = F1-C4 = F2A-C3A
 1.42 with sigma of 0.01
 C20A-C9A
 2.3 with sigma of 0.01
 C19A-O1A
 2.3 with sigma of 0.01
 C14A-C15A
 2.3 with sigma of 0.01
 O6A-C19A
 1.42 with sigma of 0.01
 O6A-C17A
 2.3 with sigma of 0.01
 C20A-O6A
 2.3 with sigma of 0.01
 C19A-C18A
 2.3 with sigma of 0.01
 C12A-C13A
 2.3 with sigma of 0.01
 O6A-C18A
 1.42 with sigma of 0.01
 O3A-C12A
 1.42 with sigma of 0.01
 S1-O7 \\sim S1-O7A \\sim S1-O8 \\sim S1-O8A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(O4A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(O2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 F5A, F3A, F4A, C7, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3A, F4A, F5A, C7, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7A, O8A, S1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, O8, S1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F8, F7, F6, C8, F7A, F6A, F8A, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S2, O9A, O9, O10A, O10, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, F1, C3, C3A, C4A, C2, F2, C6, C2A, F2A, C5A, C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17A, O5A, C16A, C15A, C18A, O4A, O6A, C14A, C19A, C13A, C20A, O3A, O1A, C9A,
 C12A, C10A, C11A, O2A, C17, O5, C18, C16, O6, C15, C19, O4, C14, C20, C13, O1,
 O3, C9, C12, C10, C11, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F3A)=Sof(F5A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F3)=FVAR(1)
 Sof(F7A)=Sof(F6A)=Sof(F8A)=1-FVAR(2)
 Sof(F8)=Sof(F7)=Sof(F6)=FVAR(2)
 Sof(O10A)=Sof(O9A)=1-FVAR(3)
 Sof(O9)=Sof(O10)=FVAR(3)
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(H5A)=Sof(F2A)=1-
 FVAR(4)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(F2)=FVAR(4)
 Sof(O5A)=Sof(O2A)=Sof(O4A)=Sof(O3A)=Sof(O1A)=Sof(O6A)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C13A)=Sof(H13A)=
 Sof(H13B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C12A)=
 Sof(H12A)=Sof(H12B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=1-FVAR(5)
 Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(O5)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C15)=
 Sof(H15C)=Sof(H15D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(O4)=Sof(O6)=Sof(C14)=
 Sof(H14C)=Sof(H14D)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C13)=Sof(H13C)=Sof(H13D)=
 Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(O3)=Sof(O1)=Sof(C12)=Sof(H12C)=Sof(H12D)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C11)=Sof(H11C)=Sof(H11D)=Sof(C10)=Sof(H10C)=
 Sof(H10D)=Sof(O2)=FVAR(5)
 Fixed Sof: O7(0.5) O8(0.6) N2(0.5) N3(0.5) O7A(0.5) O8A(0.4)
7.a Secondary CH2 refined with riding coordinates:
 C16A(H16A,H16B), C10A(H10A,H10B), C15A(H15A,H15B), C9A(H9AA,H9AB), C19A(H19A,
 H19B), C13A(H13A,H13B), C20A(H20A,H20B), C18A(H18A,H18B), C17A(H17A,H17B),
 C14A(H14A,H14B), C12A(H12A,H12B), C11A(H11A,H11B), C17(H17C,H17D), C16(H16C,
 H16D), C15(H15C,H15D), C18(H18C,H18D), C14(H14C,H14D), C19(H19C,H19D),
 C13(H13C,H13D), C20(H20C,H20D), C12(H12C,H12D), C9(H9A,H9B), C11(H11C,H11D),
 C10(H10C,H10D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C4A(H4A), C2A(H2A), C5A(H5A)
7.c Fitted hexagon refined as free rotating group:
 C4A(C4,C3A,C2A,C1,C5A)
7.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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
S1 S 0.4954(3) 0.57888(13) 0.52894(9) 0.0858(7) Uani 1 1 d D . . . .
S2 S 0.4457(3) 0.42572(16) 0.02776(10) 0.0892(6) Uani 1 1 d D . . . .
F1 F 0.2304(4) 0.5310(3) 0.2531(2) 0.0880(14) Uani 1 1 d D . . . .
N1 N 0.8913(5) 0.5207(3) 0.25086(18) 0.0429(10) Uani 1 1 d . . . . .
H1A H 0.923269 0.499239 0.216909 0.051 Uiso 1 1 calc R U . . .
H1B H 0.929488 0.488041 0.280400 0.051 Uiso 1 1 calc R U . . .
H1C H 0.927209 0.574835 0.255222 0.051 Uiso 1 1 calc R U . . .
O5A O 1.046(6) 0.423(2) 0.3427(17) 0.053(7) Uani 0.124(10) 1 d D U P A 2
O2A O 0.965(8) 0.622(3) 0.123(2) 0.074(10) Uani 0.124(10) 1 d D U P A 2
O4A O 0.969(5) 0.594(2) 0.3626(16) 0.047(7) Uani 0.124(10) 1 d D U P A 2
O3A O 0.971(6) 0.693(3) 0.2619(16) 0.055(8) Uani 0.124(10) 1 d D U P A 2
O1A O 1.032(9) 0.419(2) 0.161(2) 0.078(9) Uani 0.124(10) 1 d D U P A 2
O6A O 0.994(6) 0.339(4) 0.2479(14) 0.071(8) Uani 0.124(10) 1 d D U P A 2
F8 F 0.6320(14) 0.3374(8) -0.0432(7) 0.127(6) Uani 0.67(3) 1 d . . P B 1
C2 C 0.6310(10) 0.5440(8) 0.2019(4) 0.057(3) Uani 0.723(10) 1 d . . P C 1
H2 H 0.679436 0.557647 0.166889 0.068 Uiso 0.723(10) 1 calc R U P C 1
C3 C 0.4679(10) 0.5468(7) 0.2055(4) 0.057(3) Uani 0.723(10) 1 d D . P C 1
C5 C 0.4744(11) 0.5037(8) 0.3029(4) 0.059(3) Uani 0.723(10) 1 d . . P C 1
H5 H 0.421785 0.491235 0.337198 0.071 Uiso 0.723(10) 1 calc R U P C 1
C6 C 0.6424(11) 0.4996(7) 0.3019(4) 0.052(2) Uani 0.723(10) 1 d . . P C 1
H6 H 0.700841 0.482630 0.335429 0.062 Uiso 0.723(10) 1 calc R U P C 1
F4 F 0.592(2) 0.7342(9) 0.5002(7) 0.125(6) Uani 0.56(2) 1 d D . P D 1
F2 F 0.3767(7) 0.5723(6) 0.1570(2) 0.117(3) Uani 0.723(10) 1 d D . P C 1
C7 C 0.5344(10) 0.6588(4) 0.4750(3) 0.094(3) Uani 1 1 d D . . . .
F7 F 0.464(3) 0.2580(6) -0.0022(5) 0.127(6) Uani 0.67(3) 1 d D . P B 1
O9 O 0.484(3) 0.4034(16) 0.0865(5) 0.147(7) Uani 0.504(13) 1 d D . P E 1
F6 F 0.3890(18) 0.3339(13) -0.0714(5) 0.141(6) Uani 0.67(3) 1 d D . P B 1
C8 C 0.4910(12) 0.3391(5) -0.0231(3) 0.100(3) Uani 1 1 d D . . . .
C16A C 1.016(7) 0.449(3) 0.4013(18) 0.056(7) Uani 0.124(10) 1 d D U P A 2
H16A H 1.086456 0.416805 0.428283 0.067 Uiso 0.124(10) 1 calc R U P A 2
H16B H 0.907094 0.434202 0.410263 0.067 Uiso 0.124(10) 1 calc R U P A 2
C10A C 0.992(16) 0.540(3) 0.096(4) 0.077(9) Uani 0.124(10) 1 d D U P A 2
H10A H 1.106282 0.540868 0.090751 0.092 Uiso 0.124(10) 1 calc R U P A 2
H10B H 0.945994 0.548810 0.056406 0.092 Uiso 0.124(10) 1 calc R U P A 2
C15A C 1.043(7) 0.548(2) 0.410(2) 0.055(7) Uani 0.124(10) 1 d D U P A 2
H15A H 0.998340 0.566386 0.446813 0.066 Uiso 0.124(10) 1 calc R U P A 2
H15B H 1.156432 0.560448 0.412036 0.066 Uiso 0.124(10) 1 calc R U P A 2
C9A C 0.960(10) 0.441(3) 0.106(3) 0.074(9) Uani 0.124(10) 1 d D U P A 2
H9AA H 0.846149 0.430065 0.105782 0.089 Uiso 0.124(10) 1 calc R U P A 2
H9AB H 1.005552 0.406942 0.074814 0.089 Uiso 0.124(10) 1 calc R U P A 2
F5 F 0.648(2) 0.6347(12) 0.4361(7) 0.160(8) Uani 0.56(2) 1 d D . P D 1
O7 O 0.3263(13) 0.5781(9) 0.5262(7) 0.110(4) Uani 0.5 1 d D U P F 1
C19A C 0.992(6) 0.282(3) 0.1984(17) 0.077(8) Uani 0.124(10) 1 d D U P A 2
H19A H 0.885215 0.274490 0.181697 0.092 Uiso 0.124(10) 1 calc R U P A 2
H19B H 1.037928 0.226038 0.208203 0.092 Uiso 0.124(10) 1 calc R U P A 2
F3 F 0.3962(15) 0.6841(11) 0.4445(8) 0.146(9) Uani 0.56(2) 1 d D . P D 1
C13A C 0.949(8) 0.739(3) 0.3151(13) 0.059(7) Uani 0.124(10) 1 d D U P A 2
H13A H 0.835968 0.747951 0.321033 0.071 Uiso 0.124(10) 1 calc R U P A 2
H13B H 1.000773 0.795210 0.314079 0.071 Uiso 0.124(10) 1 calc R U P A 2
C20A C 1.099(6) 0.335(3) 0.1564(19) 0.079(8) Uani 0.124(10) 1 d D U P A 2
H20A H 1.210290 0.333711 0.169714 0.095 Uiso 0.124(10) 1 calc R U P A 2
H20B H 1.090117 0.312881 0.116339 0.095 Uiso 0.124(10) 1 calc R U P A 2
C18A C 1.136(4) 0.321(4) 0.2820(19) 0.064(8) Uani 0.124(10) 1 d D U P A 2
H18A H 1.219309 0.362655 0.274101 0.077 Uiso 0.124(10) 1 calc R U P A 2
H18B H 1.174633 0.262710 0.275417 0.077 Uiso 0.124(10) 1 calc R U P A 2
O10 O 0.2825(11) 0.4543(10) 0.0187(6) 0.104(4) Uani 0.504(13) 1 d D . P E 1
C17A C 1.073(8) 0.332(2) 0.3454(14) 0.062(7) Uani 0.124(10) 1 d D U P A 2
H17A H 0.975812 0.299583 0.351055 0.075 Uiso 0.124(10) 1 calc R U P A 2
H17B H 1.152539 0.316635 0.375552 0.075 Uiso 0.124(10) 1 calc R U P A 2
O8 O 0.591(2) 0.6085(10) 0.5775(5) 0.164(7) Uani 0.6 1 d D U P F 1
C14A C 1.024(7) 0.682(2) 0.365(2) 0.055(7) Uani 0.124(10) 1 d D U P A 2
H14A H 1.139040 0.682375 0.362834 0.067 Uiso 0.124(10) 1 calc R U P A 2
H14B H 0.997772 0.706428 0.403116 0.067 Uiso 0.124(10) 1 calc R U P A 2
C12A C 0.898(8) 0.741(3) 0.2149(13) 0.062(8) Uani 0.124(10) 1 d D U P A 2
H12A H 0.938226 0.800117 0.215592 0.074 Uiso 0.124(10) 1 calc R U P A 2
H12B H 0.783609 0.743616 0.220242 0.074 Uiso 0.124(10) 1 calc R U P A 2
C11A C 0.930(9) 0.699(3) 0.154(2) 0.067(8) Uani 0.124(10) 1 d D U P A 2
H11A H 0.836396 0.718633 0.131308 0.081 Uiso 0.124(10) 1 calc R U P A 2
H11B H 1.014919 0.736350 0.140831 0.081 Uiso 0.124(10) 1 calc R U P A 2
N2 N 0.4010(14) 0.5002(7) 0.4868(6) 0.091(4) Uani 0.5 1 d D . P F .
N3 N 0.4142(16) 0.4957(11) -0.0140(7) 0.098(4) Uani 0.5 1 d . . P E .
F3A F 0.498(3) 0.6296(10) 0.4186(4) 0.115(8) Uani 0.44(2) 1 d D . P D 2
F5A F 0.7001(14) 0.6664(13) 0.4722(11) 0.154(9) Uani 0.44(2) 1 d D . P D 2
F4A F 0.479(3) 0.7396(8) 0.4908(8) 0.126(9) Uani 0.44(2) 1 d D . P D 2
O7A O 0.3719(17) 0.6171(10) 0.5627(7) 0.119(6) Uani 0.5 1 d D U P F 2
O8A O 0.647(2) 0.5606(12) 0.5528(11) 0.147(9) Uani 0.4 1 d D U P F 2
F7A F 0.360(3) 0.287(2) -0.0106(17) 0.163(12) Uani 0.33(3) 1 d D . P B 2
F6A F 0.468(5) 0.3777(16) -0.0782(6) 0.136(11) Uani 0.33(3) 1 d D . P B 2
F8A F 0.630(4) 0.304(3) 0.0035(19) 0.205(19) Uani 0.33(3) 1 d D . P B 2
O10A O 0.2932(14) 0.3901(10) 0.0442(8) 0.118(4) Uani 0.496(13) 1 d D . P E 2
O9A O 0.5759(16) 0.4091(12) 0.0686(6) 0.099(4) Uani 0.496(13) 1 d D . P E 2
C4A C 0.4651(6) 0.5011(10) 0.2014(3) 0.057(7) Uani 0.277(10) 1 d G . P C 2
H4A H 0.404677 0.486006 0.167910 0.068 Uiso 0.277(10) 1 calc R U P C 2
C4 C 0.3899(4) 0.5264(4) 0.2522(3) 0.0554(14) Uani 1 1 d DG . . . .
C3A C 0.4801(6) 0.5489(10) 0.3023(3) 0.058(8) Uani 0.277(10) 1 d DG . P C 2
C2A C 0.6456(6) 0.5461(10) 0.3016(3) 0.051(6) Uani 0.277(10) 1 d G . P C 2
H2A H 0.705948 0.561219 0.335171 0.062 Uiso 0.277(10) 1 calc R U P C 2
C1 C 0.7207(4) 0.5208(3) 0.2509(2) 0.0391(11) Uani 1 1 d G . . . .
C5A C 0.6305(6) 0.4983(10) 0.2008(3) 0.047(6) Uani 0.277(10) 1 d G . P C 2
H5A H 0.680799 0.481386 0.166882 0.057 Uiso 0.277(10) 1 calc R U P C 2
F2A F 0.3934(17) 0.5878(15) 0.3450(6) 0.122(9) Uani 0.277(10) 1 d D . P C 2
C17 C 1.0025(16) 0.3586(8) 0.3631(6) 0.108(3) Uani 0.876(10) 1 d . . P A 1
H17C H 0.889544 0.345361 0.362608 0.130 Uiso 0.876(10) 1 calc R U P A 1
H17D H 1.049991 0.337789 0.399956 0.130 Uiso 0.876(10) 1 calc R U P A 1
O5 O 1.0248(10) 0.4510(5) 0.3587(3) 0.087(2) Uani 0.876(10) 1 d . . P A 1
C16 C 1.0012(14) 0.4983(9) 0.4102(4) 0.098(3) Uani 0.876(10) 1 d . . P A 1
H16C H 1.064057 0.472997 0.442470 0.117 Uiso 0.876(10) 1 calc R U P A 1
H16D H 0.889767 0.495403 0.420036 0.117 Uiso 0.876(10) 1 calc R U P A 1
C15 C 1.0478(15) 0.5892(9) 0.4022(5) 0.101(3) Uani 0.876(10) 1 d . . P A 1
H15C H 1.028428 0.621461 0.437939 0.121 Uiso 0.876(10) 1 calc R U P A 1
H15D H 1.160965 0.592115 0.395199 0.121 Uiso 0.876(10) 1 calc R U P A 1
C18 C 1.0760(18) 0.3153(7) 0.3143(7) 0.118(3) Uani 0.876(10) 1 d . . P A 1
H18C H 1.188094 0.330580 0.313700 0.142 Uiso 0.876(10) 1 calc R U P A 1
H18D H 1.068017 0.252861 0.318976 0.142 Uiso 0.876(10) 1 calc R U P A 1
O4 O 0.9617(10) 0.6277(6) 0.3546(4) 0.091(2) Uani 0.876(10) 1 d . . P A 1
O6 O 0.9988(13) 0.3407(7) 0.2609(4) 0.112(3) Uani 0.876(10) 1 d . . P A 1
C14 C 1.003(2) 0.7134(8) 0.3446(6) 0.126(4) Uani 0.876(10) 1 d . . P A 1
H14C H 1.117667 0.717795 0.340678 0.151 Uiso 0.876(10) 1 calc R U P A 1
H14D H 0.973871 0.748938 0.377729 0.151 Uiso 0.876(10) 1 calc R U P A 1
C19 C 1.0782(19) 0.3125(8) 0.2092(7) 0.133(4) Uani 0.876(10) 1 d . . P A 1
H19C H 1.084833 0.249611 0.209050 0.159 Uiso 0.876(10) 1 calc R U P A 1
H19D H 1.185881 0.335416 0.210039 0.159 Uiso 0.876(10) 1 calc R U P A 1
C13 C 0.921(2) 0.7453(9) 0.2905(7) 0.133(4) Uani 0.876(10) 1 d . . P A 1
H13C H 0.807632 0.734078 0.292394 0.160 Uiso 0.876(10) 1 calc R U P A 1
H13D H 0.936300 0.807516 0.287122 0.160 Uiso 0.876(10) 1 calc R U P A 1
C20 C 0.9921(19) 0.3422(9) 0.1547(6) 0.133(4) Uani 0.876(10) 1 d . . P A 1
H20C H 1.036899 0.314392 0.120737 0.159 Uiso 0.876(10) 1 calc R U P A 1
H20D H 0.880606 0.326085 0.155978 0.159 Uiso 0.876(10) 1 calc R U P A 1
O3 O 0.9810(12) 0.7038(5) 0.2414(4) 0.097(2) Uani 0.876(10) 1 d . . P A 1
O1 O 1.0063(13) 0.4359(6) 0.1495(3) 0.101(3) Uani 0.876(10) 1 d . . P A 1
C12 C 0.9222(17) 0.7384(9) 0.1863(6) 0.121(3) Uani 0.876(10) 1 d . . P A 1
H12C H 0.807155 0.732723 0.183338 0.145 Uiso 0.876(10) 1 calc R U P A 1
H12D H 0.948685 0.799611 0.183879 0.145 Uiso 0.876(10) 1 calc R U P A 1
C9 C 0.9602(18) 0.4735(11) 0.0954(5) 0.118(3) Uani 0.876(10) 1 d . . P A 1
H9A H 0.845285 0.470258 0.089945 0.141 Uiso 0.876(10) 1 calc R U P A 1
H9B H 1.007618 0.441444 0.063745 0.141 Uiso 0.876(10) 1 calc R U P A 1
C11 C 0.9923(17) 0.6923(9) 0.1392(6) 0.119(3) Uani 0.876(10) 1 d . . P A 1
H11C H 0.959912 0.718303 0.101777 0.142 Uiso 0.876(10) 1 calc R U P A 1
H11D H 1.107642 0.694992 0.143270 0.142 Uiso 0.876(10) 1 calc R U P A 1
C10 C 1.009(2) 0.5614(11) 0.0934(7) 0.116(3) Uani 0.876(10) 1 d . . P A 1
H10C H 0.973836 0.587507 0.056382 0.139 Uiso 0.876(10) 1 calc R U P A 1
H10D H 1.124711 0.565003 0.096513 0.139 Uiso 0.876(10) 1 calc R U P A 1
O2 O 0.9417(9) 0.6060(5) 0.1409(3) 0.090(2) Uani 0.876(10) 1 d . . P A 1


_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 C7 1.776(6) . ?
S1 O7 1.419(11) . ?
S1 O8 1.420(11) . ?
S1 N2 1.720(8) . ?
S1 N2 1.545(12) 3_666 ?
S1 O7A 1.438(11) . ?
S1 O8A 1.395(13) . ?
S2 O9 1.406(9) . ?
S2 C8 1.815(7) . ?
S2 O10 1.447(8) . ?
S2 N3 1.723(15) 3_665 ?
S2 N3 1.455(15) . ?
S2 O10A 1.454(8) . ?
S2 O9A 1.433(8) . ?
F1 C4 1.342(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.432(5) . ?
O5A C16A 1.420(5) . ?
O5A C17A 1.420(5) . ?
O2A C10A 1.422(5) . ?
O2A C11A 1.422(5) . ?
O4A C15A 1.420(5) . ?
O4A C14A 1.420(10) . ?
O3A C13A 1.419(5) . ?
O3A C12A 1.423(10) . ?
O1A C9A 1.421(5) . ?
O1A C20A 1.420(5) . ?
O6A C19A 1.421(10) . ?
O6A C18A 1.424(10) . ?
F8 C8 1.284(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(12) . ?
C2 C1 1.371(10) . ?
C3 F2 1.377(6) . ?
C3 C4 1.306(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(12) . ?
C5 C4 1.378(11) . ?
C6 H6 0.9300 . ?
C6 C1 1.392(10) . ?
F4 C7 1.375(7) . ?
C7 F5 1.377(7) . ?
C7 F3 1.385(9) . ?
C7 F3A 1.382(7) . ?
C7 F5A 1.400(9) . ?
C7 F4A 1.379(7) . ?
F7 C8 1.357(8) . ?
F6 C8 1.371(9) . ?
C8 F7A 1.400(10) . ?
C8 F6A 1.393(10) . ?
C8 F8A 1.403(10) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C15A 1.559(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C9A 1.562(10) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.559(10) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A C14A 1.561(10) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C17A 1.561(10) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C11A 1.565(10) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
N2 N2 1.75(2) 3_666 ?
N2 O8A 1.352(19) 3_666 ?
N3 N3 1.56(3) 3_665 ?
C4A H4A 0.9300 . ?
C4A C4 1.3900 . ?
C4A C5A 1.3900 . ?
C4 C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A F2A 1.373(7) . ?
C2A H2A 0.9300 . ?
C2A C1 1.3900 . ?
C1 C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 O5 1.438(13) . ?
C17 C18 1.451(16) . ?
O5 C16 1.399(12) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C15 1.467(15) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 O4 1.412(13) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 O6 1.411(15) . ?
O4 C14 1.386(13) . ?
O6 C19 1.440(16) . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C13 1.473(18) . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.484(19) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 O3 1.396(14) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 O1 1.453(15) . ?
O3 C12 1.433(14) . ?
O1 C9 1.401(13) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.430(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.416(17) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 O2 1.395(14) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 O2 1.417(14) . ?

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
O7 S1 C7 100.6(7) . . ?
O7 S1 O8 125.1(10) . . ?
O7 S1 N2 123.6(8) . 3_666 ?
O7 S1 N2 61.9(8) . . ?
O8 S1 C7 101.7(7) . . ?
O8 S1 N2 97.2(9) . 3_666 ?
O8 S1 N2 153.8(8) . . ?
N2 S1 C7 101.2(6) . . ?
N2 S1 C7 105.5(6) 3_666 . ?
N2 S1 N2 64.4(7) 3_666 . ?
O7A S1 C7 103.8(7) . . ?
O7A S1 N2 105.0(8) . . ?
O8A S1 C7 102.8(11) . . ?
O8A S1 N2 118.1(9) . . ?
O8A S1 O7A 122.7(12) . . ?
O9 S2 C8 112.4(10) . . ?
O9 S2 O10 113.1(11) . . ?
O9 S2 N3 146.4(12) . . ?
O9 S2 N3 102.1(12) . 3_665 ?
O10 S2 C8 110.6(6) . . ?
O10 S2 N3 114.1(9) . 3_665 ?
O10 S2 N3 62.1(8) . . ?
N3 S2 C8 99.5(7) . . ?
N3 S2 C8 103.9(7) 3_665 . ?
N3 S2 N3 58.1(8) . 3_665 ?
O10A S2 C8 95.4(7) . . ?
O10A S2 N3 107.8(9) . . ?
O9A S2 C8 96.3(8) . . ?
O9A S2 N3 132.3(9) . . ?
O9A S2 O10A 115.1(9) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C16A O5A C17A 105(3) . . ?
C10A O2A C11A 175(8) . . ?
C14A O4A C15A 108.0(9) . . ?
C13A O3A C12A 108.3(9) . . ?
C20A O1A C9A 108.1(8) . . ?
C19A O6A C18A 107.6(11) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(7) . . ?
C2 C3 F2 119.2(8) . . ?
C4 C3 C2 124.8(6) . . ?
C4 C3 F2 116.1(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(8) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.3(8) . . ?
C1 C6 H6 119.8 . . ?
F4 C7 S1 111.5(9) . . ?
F4 C7 F5 104.7(11) . . ?
F4 C7 F3 104.3(11) . . ?
F5 C7 S1 113.9(8) . . ?
F5 C7 F3 110.1(11) . . ?
F3 C7 S1 111.6(7) . . ?
F3A C7 S1 112.1(7) . . ?
F3A C7 F5A 99.8(13) . . ?
F5A C7 S1 107.3(9) . . ?
F4A C7 S1 111.9(9) . . ?
F4A C7 F3A 118.0(12) . . ?
F4A C7 F5A 106.3(14) . . ?
F8 C8 S2 117.3(8) . . ?
F8 C8 F7 105.8(11) . . ?
F8 C8 F6 105.7(10) . . ?
F7 C8 S2 114.3(8) . . ?
F7 C8 F6 96.9(11) . . ?
F6 C8 S2 114.5(9) . . ?
F7A C8 S2 96.4(14) . . ?
F7A C8 F8A 110(2) . . ?
F6A C8 S2 103.5(12) . . ?
F6A C8 F7A 110(2) . . ?
F6A C8 F8A 130(3) . . ?
F8A C8 S2 101.4(14) . . ?
O5A C16A H16A 109.4 . . ?
O5A C16A H16B 109.4 . . ?
O5A C16A C15A 111(4) . . ?
H16A C16A H16B 108.0 . . ?
C15A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
O2A C10A H10A 102.0 . . ?
O2A C10A H10B 102.0 . . ?
O2A C10A C9A 140(7) . . ?
H10A C10A H10B 104.8 . . ?
C9A C10A H10A 102.0 . . ?
C9A C10A H10B 102.0 . . ?
O4A C15A C16A 110(3) . . ?
O4A C15A H15A 109.7 . . ?
O4A C15A H15B 109.7 . . ?
C16A C15A H15A 109.7 . . ?
C16A C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
O1A C9A C10A 107(6) . . ?
O1A C9A H9AA 110.3 . . ?
O1A C9A H9AB 110.3 . . ?
C10A C9A H9AA 110.3 . . ?
C10A C9A H9AB 110.3 . . ?
H9AA C9A H9AB 108.5 . . ?
O6A C19A H19A 111.7 . . ?
O6A C19A H19B 111.7 . . ?
O6A C19A C20A 100.4(9) . . ?
H19A C19A H19B 109.5 . . ?
C20A C19A H19A 111.7 . . ?
C20A C19A H19B 111.7 . . ?
O3A C13A H13A 110.5 . . ?
O3A C13A H13B 110.5 . . ?
O3A C13A C14A 106(3) . . ?
H13A C13A H13B 108.7 . . ?
C14A C13A H13A 110.5 . . ?
C14A C13A H13B 110.5 . . ?
O1A C20A C19A 100.6(8) . . ?
O1A C20A H20A 111.7 . . ?
O1A C20A H20B 111.7 . . ?
C19A C20A H20A 111.7 . . ?
C19A C20A H20B 111.7 . . ?
H20A C20A H20B 109.4 . . ?
O6A C18A H18A 111.7 . . ?
O6A C18A H18B 111.7 . . ?
O6A C18A C17A 100.3(9) . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18A 111.7 . . ?
C17A C18A H18B 111.7 . . ?
O5A C17A C18A 97(3) . . ?
O5A C17A H17A 112.3 . . ?
O5A C17A H17B 112.3 . . ?
C18A C17A H17A 112.3 . . ?
C18A C17A H17B 112.3 . . ?
H17A C17A H17B 109.9 . . ?
O4A C14A C13A 112(4) . . ?
O4A C14A H14A 109.2 . . ?
O4A C14A H14B 109.2 . . ?
C13A C14A H14A 109.2 . . ?
C13A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
O3A C12A H12A 109.3 . . ?
O3A C12A H12B 109.3 . . ?
O3A C12A C11A 112(4) . . ?
H12A C12A H12B 108.0 . . ?
C11A C12A H12A 109.3 . . ?
C11A C12A H12B 109.3 . . ?
O2A C11A C12A 147(6) . . ?
O2A C11A H11A 100.2 . . ?
O2A C11A H11B 100.2 . . ?
C12A C11A H11A 100.2 . . ?
C12A C11A H11B 100.2 . . ?
H11A C11A H11B 104.2 . . ?
S1 N2 S1 115.6(7) 3_666 . ?
S1 N2 O7 159.1(11) 3_666 . ?
S1 N2 N2 62.7(7) 3_666 3_666 ?
S1 N2 N2 52.9(5) . 3_666 ?
O7 N2 S1 50.0(5) . . ?
O7 N2 N2 101.2(9) . 3_666 ?
O8A N2 S1 168.5(16) 3_666 . ?
S2 N3 S2 121.9(8) . 3_665 ?
S2 N3 O10 58.7(7) . . ?
S2 N3 N3 69.6(10) . 3_665 ?
O10 N3 S2 155.5(13) . 3_665 ?
O10 N3 N3 121.4(16) . 3_665 ?
N3 N3 S2 52.3(9) 3_665 3_665 ?
N2 O8A S1 68.5(8) 3_666 . ?
C4 C4A H4A 120.0 . . ?
C4 C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
F1 C4 C5 119.0(6) . . ?
F1 C4 C4A 120.7(5) . . ?
F1 C4 C3A 119.3(5) . . ?
C3 C4 F1 122.0(6) . . ?
C3 C4 C5 118.9(6) . . ?
C4A C4 C3A 120.0 . . ?
C2A C3A C4 120.0 . . ?
F2A C3A C4 113.7(8) . . ?
F2A C3A C2A 125.2(8) . . ?
C3A C2A H2A 120.0 . . ?
C1 C2A C3A 120.0 . . ?
C1 C2A H2A 120.0 . . ?
C2 C1 N1 121.3(5) . . ?
C2 C1 C6 118.4(6) . . ?
C6 C1 N1 120.2(5) . . ?
C2A C1 N1 119.0(4) . . ?
C2A C1 C5A 120.0 . . ?
C5A C1 N1 121.0(4) . . ?
C4A C5A H5A 120.0 . . ?
C1 C5A C4A 120.0 . . ?
C1 C5A H5A 120.0 . . ?
H17C C17 H17D 108.2 . . ?
O5 C17 H17C 109.7 . . ?
O5 C17 H17D 109.7 . . ?
O5 C17 C18 110.0(10) . . ?
C18 C17 H17C 109.7 . . ?
C18 C17 H17D 109.7 . . ?
C16 O5 C17 115.7(8) . . ?
O5 C16 H16C 109.6 . . ?
O5 C16 H16D 109.6 . . ?
O5 C16 C15 110.3(8) . . ?
H16C C16 H16D 108.1 . . ?
C15 C16 H16C 109.6 . . ?
C15 C16 H16D 109.6 . . ?
C16 C15 H15C 109.4 . . ?
C16 C15 H15D 109.4 . . ?
H15C C15 H15D 108.0 . . ?
O4 C15 C16 111.3(9) . . ?
O4 C15 H15C 109.4 . . ?
O4 C15 H15D 109.4 . . ?
C17 C18 H18C 109.7 . . ?
C17 C18 H18D 109.7 . . ?
H18C C18 H18D 108.2 . . ?
O6 C18 C17 109.6(11) . . ?
O6 C18 H18C 109.7 . . ?
O6 C18 H18D 109.7 . . ?
C14 O4 C15 113.6(9) . . ?
C18 O6 C19 114.0(11) . . ?
O4 C14 H14C 109.7 . . ?
O4 C14 H14D 109.7 . . ?
O4 C14 C13 109.9(11) . . ?
H14C C14 H14D 108.2 . . ?
C13 C14 H14C 109.7 . . ?
C13 C14 H14D 109.7 . . ?
O6 C19 H19C 109.4 . . ?
O6 C19 H19D 109.4 . . ?
O6 C19 C20 111.3(13) . . ?
H19C C19 H19D 108.0 . . ?
C20 C19 H19C 109.4 . . ?
C20 C19 H19D 109.4 . . ?
C14 C13 H13C 109.6 . . ?
C14 C13 H13D 109.6 . . ?
H13C C13 H13D 108.1 . . ?
O3 C13 C14 110.1(12) . . ?
O3 C13 H13C 109.6 . . ?
O3 C13 H13D 109.6 . . ?
C19 C20 H20C 109.8 . . ?
C19 C20 H20D 109.8 . . ?
H20C C20 H20D 108.2 . . ?
O1 C20 C19 109.5(11) . . ?
O1 C20 H20C 109.8 . . ?
O1 C20 H20D 109.8 . . ?
C13 O3 C12 114.0(10) . . ?
C9 O1 C20 117.4(9) . . ?
O3 C12 H12C 109.8 . . ?
O3 C12 H12D 109.8 . . ?
H12C C12 H12D 108.2 . . ?
C11 C12 O3 109.5(11) . . ?
C11 C12 H12C 109.8 . . ?
C11 C12 H12D 109.8 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 C10 110.6(12) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C12 C11 H11C 110.0 . . ?
C12 C11 H11D 110.0 . . ?
H11C C11 H11D 108.4 . . ?
O2 C11 C12 108.5(10) . . ?
O2 C11 H11C 110.0 . . ?
O2 C11 H11D 110.0 . . ?
C9 C10 H10C 110.0 . . ?
C9 C10 H10D 110.0 . . ?
C9 C10 O2 108.2(11) . . ?
H10C C10 H10D 108.4 . . ?
O2 C10 H10C 110.0 . . ?
O2 C10 H10D 110.0 . . ?
C11 O2 C10 107.9(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O2A 0.89 2.88 3.38(6) 116.8 . yes
N1 H1A O1A 0.89 2.01 2.86(5) 158.7 . yes
N1 H1A O1 0.89 1.97 2.847(9) 170.8 . yes
N1 H1B O5A 0.89 1.96 2.85(4) 171.2 . yes
N1 H1B O5 0.89 2.01 2.869(8) 162.0 . yes
N1 H1C O3A 0.89 1.86 2.75(4) 171.5 . yes

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 O7 N2 S1 52(3) . . . 3_666 ?
S1 O7 N2 N2 14.6(11) . . . 3_666 ?
S2 O10 N3 S2 -99(2) . . . 3_665 ?
S2 O10 N3 N3 -32.0(17) . . . 3_665 ?
F1 C4 C3A C2A -178.7(5) . . . . ?
F1 C4 C3A F2A -10.3(17) . . . . ?
N1 C1 C5A C4A -178.3(4) . . . . ?
O5A C16A C15A O4A 46(6) . . . . ?
O2A C10A C9A O1A -58(16) . . . . ?
O3A C13A C14A O4A -51(7) . . . . ?
O3A C12A C11A O2A 26(14) . . . . ?
O6A C19A C20A O1A -47(3) . . . . ?
O6A C18A C17A O5A -68(4) . . . . ?
C2 C3 C4 F1 179.5(9) . . . . ?
C2 C3 C4 C5 2.8(15) . . . . ?
C3 C2 C1 N1 -177.0(8) . . . . ?
C3 C2 C1 C6 1.1(12) . . . . ?
C5 C6 C1 N1 177.0(7) . . . . ?
C5 C6 C1 C2 -1.2(12) . . . . ?
C6 C5 C4 F1 -179.5(8) . . . . ?
C6 C5 C4 C3 -2.7(13) . . . . ?
F2 C3 C4 F1 -0.8(14) . . . . ?
F2 C3 C4 C5 -177.4(10) . . . . ?
C7 S1 N2 S1 101.9(9) . . . 3_666 ?
C7 S1 N2 O7 -96.1(8) . . . . ?
C7 S1 N2 N2 101.9(9) . . . 3_666 ?
C7 S1 N2 O8A 54(7) . . . 3_666 ?
C7 S1 O8A N2 -100.0(11) . . . 3_666 ?
O9 S2 C8 F8 -88.4(16) . . . . ?
O9 S2 C8 F7 36.3(17) . . . . ?
O9 S2 C8 F6 146.8(16) . . . . ?
O9 S2 N3 S2 61(3) . . . 3_665 ?
O9 S2 N3 O10 -90(2) . . . . ?
O9 S2 N3 N3 61(3) . . . 3_665 ?
C8 S2 N3 S2 -100.6(11) . . . 3_665 ?
C8 S2 N3 O10 108.3(8) . . . . ?
C8 S2 N3 N3 -100.6(11) . . . 3_665 ?
C16A O5A C17A C18A -169(4) . . . . ?
C15A O4A C14A C13A -180(5) . . . . ?
C9A O1A C20A C19A -114(5) . . . . ?
O7 S1 C7 F4 108.8(13) . . . . ?
O7 S1 C7 F5 -133.0(13) . . . . ?
O7 S1 C7 F3 -7.5(13) . . . . ?
O7 S1 N2 S1 -162.0(14) . . . 3_666 ?
O7 S1 N2 N2 -162.0(14) . . . 3_666 ?
C19A O6A C18A C17A -143(4) . . . . ?
C13A O3A C12A C11A 175(5) . . . . ?
C20A O1A C9A C10A -142(5) . . . . ?
C18A O6A C19A C20A -83(5) . . . . ?
O10 S2 C8 F8 144.1(12) . . . . ?
O10 S2 C8 F7 -91.2(14) . . . . ?
O10 S2 C8 F6 19.3(14) . . . . ?
O10 S2 N3 S2 151.1(16) . . . 3_665 ?
O10 S2 N3 N3 151.1(16) . . . 3_665 ?
C17A O5A C16A C15A 160(5) . . . . ?
O8 S1 C7 F4 -20.8(14) . . . . ?
O8 S1 C7 F5 97.5(14) . . . . ?
O8 S1 C7 F3 -137.0(13) . . . . ?
O8 S1 N2 S1 -49(3) . . . 3_666 ?
O8 S1 N2 O7 113(2) . . . . ?
O8 S1 N2 N2 -49(3) . . . 3_666 ?
C14A O4A C15A C16A -168(5) . . . . ?
C12A O3A C13A C14A 177(5) . . . . ?
N2 S1 C7 F4 172.0(12) . . . . ?
N2 S1 C7 F4 -121.7(11) 3_666 . . . ?
N2 S1 C7 F5 -3.5(13) 3_666 . . . ?
N2 S1 C7 F5 -69.8(13) . . . . ?
N2 S1 C7 F3 122.0(11) 3_666 . . . ?
N2 S1 C7 F3 55.7(12) . . . . ?
N2 S1 C7 F3A 58.6(12) 3_666 . . . ?
N2 S1 C7 F3A -7.7(13) . . . . ?
N2 S1 C7 F5A -116.3(12) . . . . ?
N2 S1 C7 F5A -50.0(12) 3_666 . . . ?
N2 S1 C7 F4A 127.5(14) . . . . ?
N2 S1 C7 F4A -166.2(14) 3_666 . . . ?
N2 S1 N2 S1 0.000(1) 3_666 . . 3_666 ?
N2 S1 N2 O7 162.0(14) 3_666 . . . ?
N2 S1 N2 O8A -48(6) 3_666 . . 3_666 ?
N2 S1 O8A N2 10(2) . . . 3_666 ?
N3 S2 C8 F8 21.2(11) 3_665 . . . ?
N3 S2 C8 F8 80.5(12) . . . . ?
N3 S2 C8 F7 -154.8(13) . . . . ?
N3 S2 C8 F7 145.9(13) 3_665 . . . ?
N3 S2 C8 F6 -44.3(13) . . . . ?
N3 S2 C8 F6 -103.6(12) 3_665 . . . ?
N3 S2 C8 F7A -174(2) 3_665 . . . ?
N3 S2 C8 F7A -115(2) . . . . ?
N3 S2 C8 F6A -61.9(18) 3_665 . . . ?
N3 S2 C8 F6A -2.6(18) . . . . ?
N3 S2 C8 F8A 74(3) 3_665 . . . ?
N3 S2 C8 F8A 133(3) . . . . ?
N3 S2 N3 S2 0.001(2) 3_665 . . 3_665 ?
N3 S2 N3 O10 -151.1(16) 3_665 . . . ?
O7A S1 C7 F3A -116.4(13) . . . . ?
O7A S1 C7 F5A 135.0(13) . . . . ?
O7A S1 C7 F4A 18.8(16) . . . . ?
O7A S1 N2 S1 -150.3(11) . . . 3_666 ?
O7A S1 N2 N2 -150.3(11) . . . 3_666 ?
O7A S1 N2 O8A 162(7) . . . 3_666 ?
O7A S1 O8A N2 144.1(11) . . . 3_666 ?
O8A S1 C7 F3A 114.9(14) . . . . ?
O8A S1 C7 F5A 6.3(14) . . . . ?
O8A S1 C7 F4A -110.0(16) . . . . ?
O8A S1 N2 S1 -9.3(18) . . . 3_666 ?
O8A S1 N2 N2 -9.3(18) . . . 3_666 ?
O8A S1 N2 O8A -57(7) . . . 3_666 ?
O10A S2 C8 F7A -6(2) . . . . ?
O10A S2 C8 F6A 106.5(19) . . . . ?
O10A S2 C8 F8A -118(3) . . . . ?
O10A S2 N3 S2 160.6(11) . . . 3_665 ?
O10A S2 N3 N3 160.6(11) . . . 3_665 ?
O9A S2 C8 F7A 110(2) . . . . ?
O9A S2 C8 F6A -137.4(18) . . . . ?
O9A S2 C8 F8A -1(3) . . . . ?
O9A S2 N3 S2 7(2) . . . 3_665 ?
O9A S2 N3 N3 7(2) . . . 3_665 ?
C4A C4 C3A C2A 0.0 . . . . ?
C4A C4 C3A F2A 168.4(17) . . . . ?
C4 C5 C6 C1 2.0(13) . . . . ?
C4 C4A C5A C1 0.0 . . . . ?
C4 C3A C2A C1 0.0 . . . . ?
C3A C2A C1 N1 178.3(4) . . . . ?
C3A C2A C1 C5A 0.0 . . . . ?
C2A C1 C5A C4A 0.0 . . . . ?
C1 C2 C3 F2 178.2(10) . . . . ?
C1 C2 C3 C4 -2.0(16) . . . . ?
C5A C4A C4 F1 178.7(5) . . . . ?
C5A C4A C4 C3A 0.0 . . . . ?
F2A C3A C2A C1 -167.0(19) . . . . ?
C17 O5 C16 C15 172.5(10) . . . . ?
C17 C18 O6 C19 170.6(12) . . . . ?
O5 C17 C18 O6 -63.8(14) . . . . ?
O5 C16 C15 O4 57.7(13) . . . . ?
C16 C15 O4 C14 -179.0(10) . . . . ?
C15 O4 C14 C13 173.8(11) . . . . ?
C18 C17 O5 C16 -162.6(11) . . . . ?
C18 O6 C19 C20 -179.3(11) . . . . ?
O4 C14 C13 O3 -68.6(16) . . . . ?
O6 C19 C20 O1 69.1(17) . . . . ?
C14 C13 O3 C12 -172.6(11) . . . . ?
C19 C20 O1 C9 167.6(12) . . . . ?
C13 O3 C12 C11 179.2(12) . . . . ?
C20 O1 C9 C10 -168.6(13) . . . . ?
O3 C12 C11 O2 64.2(15) . . . . ?
O1 C9 C10 O2 -57.7(17) . . . . ?
C12 C11 O2 C10 178.9(13) . . . . ?
C9 C10 O2 C11 179.2(13) . . . . ?

_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 1.845
_oxdiff_exptl_absorpt_empirical_full_min 0.606
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.925(2)
2 0.075(2)

