# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_[EMIm][5cTFSI]
_database_code_depnum_ccdc_archive 'CCDC 2155593'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# was wuerzburg01_4_100_00
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 F4 N O4 S2, C6 H11 N2'
_chemical_formula_sum            'C8 H11 F4 N3 O4 S2'
_chemical_formula_weight         353.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H11F4N3O4S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3226(4)
_cell_length_b                   9.9577(5)
_cell_length_c                   10.0572(5)
_cell_angle_alpha                91.536(4)
_cell_angle_beta                 113.802(5)
_cell_angle_gamma                111.884(5)
_cell_volume                     692.05(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8571
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.8580
_cell_measurement_theta_min      2.2400
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -8 9 0.2967
-10 -1 10 0.1655
-5 8 -9 0.2951
10 1 -9 0.1410
-2 11 6 0.1378
-5 8 -9 0.2967
2 -12 -6 0.1607
5 -8 9 0.2967
6 8 -3 0.1607
-6 -8 3 0.1607
-9 8 11 0.1590
9 -8 -11 0.1590

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.303
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.2145 -7.8059 8.6305 0.0025 0.0010 1.0000
-10.2367 -0.7140 9.5561 -0.4298 -0.9029 0.0008
-4.9290 7.8230 -8.8923 0.0095 0.0240 -0.9997
10.3463 0.5458 -9.3678 0.4297 0.9027 0.0207
-2.2829 11.4490 6.1336 -0.9026 0.4296 0.0266
-5.1756 7.8104 -8.6662 -0.0009 0.0025 -1.0000
2.3627 -11.5714 -6.0026 0.9029 -0.4297 -0.0113
4.9830 -7.9809 8.9901 -0.0058 -0.0282 1.0120
6.0174 7.9618 -3.0175 -0.2715 0.9407 0.0166
-6.0174 -7.9618 3.0175 0.2715 -0.9407 -0.0166
-8.9680 7.9993 10.9820 -0.9585 -0.3219 -0.0024
8.9680 -7.9993 -10.9820 0.9585 0.3219 0.0024

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.149
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  40.00   1.00   12.00    --  -23.50  57.00-120.00   56
  2  ω      3.00  85.00   1.00   12.00    --   24.95  38.00 -60.00   82
  3  ω     18.00  70.00   1.00   12.00    --   24.95  57.00 120.00   52
  4  ω      7.00  96.00   1.00   12.00    --   24.95  38.00-150.00   89
  5  ω    -40.00  24.00   1.00   12.00    --   24.95 -57.00 120.00   64
  6  ω     -3.00  42.00   1.00   12.00    --   24.95  77.00 -30.00   45
  7  ω     -2.00  37.00   1.00   12.00    --   24.95  77.00-150.00   39
  8  ω     -4.00  42.00   1.00   12.00    --   24.95  77.00  90.00   46
  9  ω     14.00  95.00   1.00   12.00    --   24.95  38.00  30.00   81
 10  ω    -39.00  53.00   1.00   12.00    --   24.95 -77.00 -60.00   92
 11  ω    -15.00  65.00   1.00   12.00    --   24.95 -99.00  60.00   80
 12  ω     11.00  85.00   1.00   12.00    --   24.95-134.00-122.58   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008025000
_diffrn_orient_matrix_UB_12      -0.0529268000
_diffrn_orient_matrix_UB_13      -0.0480702000
_diffrn_orient_matrix_UB_21      0.0835406000
_diffrn_orient_matrix_UB_22      0.0546690000
_diffrn_orient_matrix_UB_23      -0.0009123000
_diffrn_orient_matrix_UB_31      0.0595679000
_diffrn_orient_matrix_UB_32      -0.0192605000
_diffrn_orient_matrix_UB_33      0.0624568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4024
_reflns_number_total             4485
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.094
_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)+(0.0408P)²+0.4750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          
;
Crystal was grown in situ grown at 258.8 K, 
by manually generating a crystal seed,
afterwards cooled to 240 K with 1 K/h, 
to 190 K with 50 K/h and to 100 K 360 K/h.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C)
;
_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 0.53603(5) 0.17343(4) 0.70819(4) 0.01676(8) Uani 1 1 d . . . . .
S2 S 0.80716(5) 0.23693(4) 0.61624(4) 0.01938(9) Uani 1 1 d . . . . .
F1 F 0.68679(19) 0.44886(13) 0.85505(14) 0.0418(3) Uani 1 1 d . . . . .
F2 F 0.53128(19) 0.41891(14) 0.61548(15) 0.0446(3) Uani 1 1 d . . . . .
F3 F 0.98823(16) 0.45592(13) 0.84555(12) 0.0392(3) Uani 1 1 d . . . . .
F4 F 0.8728(2) 0.52054(13) 0.63403(16) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.52607(17) 0.14649(14) 0.84463(12) 0.0258(2) Uani 1 1 d . . . . .
O2 O 0.35732(15) 0.11810(13) 0.57498(12) 0.0241(2) Uani 1 1 d . . . . .
O3 O 0.99175(17) 0.23413(16) 0.65935(14) 0.0317(3) Uani 1 1 d . . . . .
O4 O 0.68836(17) 0.22414(14) 0.46195(12) 0.0262(2) Uani 1 1 d . . . . .
N1 N 0.70127(18) 0.13486(14) 0.70107(13) 0.0181(2) Uani 1 1 d . . . . .
N2 N 0.05146(18) 0.15126(14) 0.21970(14) 0.0198(2) Uani 1 1 d . . . . .
N3 N 0.25526(18) 0.18298(14) 0.12934(13) 0.0188(2) Uani 1 1 d . . . . .
C1 C 0.6497(2) 0.37778(18) 0.72379(18) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.8382(3) 0.41259(18) 0.70880(18) 0.0270(3) Uani 1 1 d . . . . .
C3 C -0.0381(2) 0.1214(2) 0.32178(19) 0.0275(3) Uani 1 1 d . . . . .
H3A H -0.096744 0.014474 0.315714 0.041 Uiso 1 1 calc R U . . .
H3B H -0.138064 0.158956 0.293922 0.041 Uiso 1 1 calc R U . . .
H3C H 0.060936 0.170824 0.423663 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0327(2) 0.17195(17) 0.07699(16) 0.0223(3) Uani 1 1 d . . . . .
H4 H -0.156914 0.172184 0.027736 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0947(2) 0.19177(17) 0.02067(16) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.077124 0.208627 -0.075754 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2258(2) 0.15829(16) 0.24850(15) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.313953 0.147483 0.338910 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4297(2) 0.19669(19) 0.11562(18) 0.0242(3) Uani 1 1 d . . . . .
H7A H 0.392223 0.151194 0.012846 0.029 Uiso 1 1 calc R U . . .
H7B H 0.492215 0.141885 0.183599 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5717(3) 0.3549(2) 0.1517(2) 0.0329(4) Uani 1 1 d . . . . .
H8A H 0.509742 0.409990 0.085835 0.049 Uiso 1 1 calc R U . . .
H8B H 0.683368 0.359464 0.137599 0.049 Uiso 1 1 calc R U . . .
H8C H 0.614986 0.398741 0.255231 0.049 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 O1 1.4342(11) . ?
S1 O2 1.4324(11) . ?
S1 N1 1.5860(12) . ?
S1 C1 1.8677(17) . ?
S2 O3 1.4296(12) . ?
S2 O4 1.4349(11) . ?
S2 N1 1.5884(13) . ?
S2 C2 1.8371(18) . ?
F1 C1 1.3407(19) . ?
F2 C1 1.3358(19) . ?
F3 C2 1.348(2) . ?
F4 C2 1.3383(19) . ?
N2 C3 1.4719(19) . ?
N2 C4 1.3803(18) . ?
N2 C6 1.3332(18) . ?
N3 C5 1.3789(18) . ?
N3 C6 1.3285(18) . ?
N3 C7 1.4702(19) . ?
C1 C2 1.546(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.349(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 108.82(7) . . ?
O1 S1 C1 108.36(7) . . ?
O2 S1 O1 117.34(7) . . ?
O2 S1 N1 115.63(7) . . ?
O2 S1 C1 105.95(7) . . ?
N1 S1 C1 98.80(7) . . ?
O3 S2 O4 118.86(7) . . ?
O3 S2 N1 109.15(7) . . ?
O3 S2 C2 109.80(8) . . ?
O4 S2 N1 115.75(7) . . ?
O4 S2 C2 104.42(8) . . ?
N1 S2 C2 96.13(7) . . ?
S1 N1 S2 112.89(7) . . ?
C4 N2 C3 125.92(13) . . ?
C6 N2 C3 125.44(13) . . ?
C6 N2 C4 108.61(12) . . ?
C5 N3 C7 125.83(13) . . ?
C6 N3 C5 108.78(12) . . ?
C6 N3 C7 125.39(12) . . ?
F1 C1 S1 110.02(12) . . ?
F1 C1 C2 111.20(14) . . ?
F2 C1 S1 110.38(12) . . ?
F2 C1 F1 108.63(14) . . ?
F2 C1 C2 110.12(14) . . ?
C2 C1 S1 106.48(10) . . ?
F3 C2 S2 109.18(12) . . ?
F3 C2 C1 109.09(13) . . ?
F4 C2 S2 112.52(12) . . ?
F4 C2 F3 108.39(14) . . ?
F4 C2 C1 112.06(15) . . ?
C1 C2 S2 105.52(11) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4 126.5 . . ?
C5 C4 N2 107.05(13) . . ?
C5 C4 H4 126.5 . . ?
N3 C5 H5 126.4 . . ?
C4 C5 N3 107.12(13) . . ?
C4 C5 H5 126.4 . . ?
N2 C6 H6 125.8 . . ?
N3 C6 N2 108.44(12) . . ?
N3 C6 H6 125.8 . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
N3 C7 C8 112.02(14) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 C1 C2 S2 20.61(12) . . . . ?
S1 C1 C2 F3 -96.58(13) . . . . ?
S1 C1 C2 F4 143.40(12) . . . . ?
F1 C1 C2 S2 140.45(12) . . . . ?
F1 C1 C2 F3 23.26(19) . . . . ?
F1 C1 C2 F4 -96.76(17) . . . . ?
F2 C1 C2 S2 -99.07(13) . . . . ?
F2 C1 C2 F3 143.74(14) . . . . ?
F2 C1 C2 F4 23.71(19) . . . . ?
O1 S1 N1 S2 -147.27(8) . . . . ?
O1 S1 C1 F1 -2.48(14) . . . . ?
O1 S1 C1 F2 -122.35(12) . . . . ?
O1 S1 C1 C2 118.13(11) . . . . ?
O2 S1 N1 S2 78.16(10) . . . . ?
O2 S1 C1 F1 124.26(12) . . . . ?
O2 S1 C1 F2 4.39(14) . . . . ?
O2 S1 C1 C2 -115.13(11) . . . . ?
O3 S2 N1 S1 159.26(8) . . . . ?
O3 S2 C2 F3 -34.71(13) . . . . ?
O3 S2 C2 F4 85.68(14) . . . . ?
O3 S2 C2 C1 -151.83(11) . . . . ?
O4 S2 N1 S1 -63.45(10) . . . . ?
O4 S2 C2 F3 -163.18(11) . . . . ?
O4 S2 C2 F4 -42.80(15) . . . . ?
O4 S2 C2 C1 79.69(12) . . . . ?
N1 S1 C1 F1 -115.77(12) . . . . ?
N1 S1 C1 F2 124.35(12) . . . . ?
N1 S1 C1 C2 4.84(12) . . . . ?
N1 S2 C2 F3 78.21(12) . . . . ?
N1 S2 C2 F4 -161.40(13) . . . . ?
N1 S2 C2 C1 -38.92(11) . . . . ?
N2 C4 C5 N3 0.02(17) . . . . ?
C1 S1 N1 S2 -34.34(9) . . . . ?
C2 S2 N1 S1 45.81(9) . . . . ?
C3 N2 C4 C5 -178.20(15) . . . . ?
C3 N2 C6 N3 178.24(14) . . . . ?
C4 N2 C6 N3 0.12(17) . . . . ?
C5 N3 C6 N2 -0.11(17) . . . . ?
C5 N3 C7 C8 85.41(19) . . . . ?
C6 N2 C4 C5 -0.08(17) . . . . ?
C6 N3 C5 C4 0.06(17) . . . . ?
C6 N3 C7 C8 -95.41(18) . . . . ?
C7 N3 C5 C4 179.35(14) . . . . ?
C7 N3 C6 N2 -179.41(13) . . . . ?

_olex2_date_sample_data_collection 2020-07-22
_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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_LuZa063_YoBe_a
_database_code_depnum_ccdc_archive 'CCDC 2222987'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H11 F2 N3 O4 S2'
_chemical_formula_sum            'C7 H11 F2 N3 O4 S2'
_chemical_formula_weight         303.31

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9455(2)
_cell_length_b                   8.6095(2)
_cell_length_c                   9.9932(2)
_cell_angle_alpha                95.988(2)
_cell_angle_beta                 110.473(2)
_cell_angle_gamma                105.270(2)
_cell_volume                     603.04(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      4.8790
_cell_measurement_theta_max      77.0880

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.189
_exptl_absorpt_coefficient_mu    4.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12566
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.839
_diffrn_reflns_theta_max         77.473
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2520
_reflns_number_gt                2456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 One of C-atoms of the methyl group was showing disorder. The atomic displacement parameters in this group 
 was restricted with SIMU und RIGU restraints. The Uii displacement parameters of the C-atoms were restrained 
 with ISOR keyword to approximate isotropic behavior.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.5006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2520
_refine_ls_number_parameters     175
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.53844(5) 0.89924(5) 0.75338(4) 0.01715(12) Uani 1 1 d . . . . .
F1 F 0.39033(14) 0.82152(12) 0.45611(11) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.4120(2) 0.99445(17) 0.73929(16) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.4601(2) 0.71984(18) 0.78231(15) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.5152(2) 0.79359(19) 0.57284(17) 0.0144(3) Uani 1 1 d . . . . .
F2 F 0.67853(13) 0.81628(12) 0.55700(11) 0.0187(2) Uani 1 1 d . . . . .
S2 S 0.42265(5) 0.60341(4) 0.63140(4) 0.01314(11) Uani 1 1 d . . . . .
O2 O 0.73513(19) 0.98402(17) 0.84561(15) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.1641(2) 0.39446(19) 0.86382(16) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.0663(2) 0.4772(2) 0.78105(17) 0.0168(3) Uani 1 1 d . . . . .
H2 H -0.012680 0.439953 0.679803 0.020 Uiso 1 1 calc R U . . .
O3 O 0.22445(16) 0.52416(16) 0.54060(13) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.0982(2) 0.62188(17) 0.86468(16) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.2205(3) 0.6315(2) 1.00465(19) 0.0220(4) Uani 1 1 d . . . . .
H3 H 0.267325 0.721157 1.086087 0.026 Uiso 1 1 calc R U . . .
O4 O 0.54192(17) 0.50056(14) 0.65428(12) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.2614(3) 0.4882(2) 1.00389(18) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.342196 0.458193 1.085005 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0637(3) 0.1553(2) 0.6610(2) 0.0262(4) Uani 1 1 d . . . . .
H6A H 0.119556 0.236340 0.613676 0.039 Uiso 1 1 calc R U . A 1
H6B H -0.073054 0.136730 0.626388 0.039 Uiso 1 1 calc R U . A 1
H6C H 0.085788 0.051154 0.636675 0.039 Uiso 1 1 calc R U . A 1
C7 C 0.0257(3) 0.7527(2) 0.8116(2) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.129451 0.842845 0.809508 0.042 Uiso 1 1 calc R U . . .
H7B H -0.027682 0.794361 0.876996 0.042 Uiso 1 1 calc R U . . .
H7C H -0.073322 0.708794 0.712673 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1538(13) 0.2189(8) 0.8236(6) 0.0244(12) Uani 0.58(2) 1 d . U P B 1
H5A H 0.079154 0.149762 0.869711 0.029 Uiso 0.58(2) 1 calc R U P B 1
H5AB H 0.283419 0.210629 0.861775 0.029 Uiso 0.58(2) 1 calc R U P B 1
C105 C 0.2073(16) 0.2476(13) 0.8083(10) 0.0266(17) Uani 0.42(2) 1 d . U P B 2
H10A H 0.333811 0.284558 0.803722 0.032 Uiso 0.42(2) 1 calc R U P B 2
H10B H 0.211934 0.173113 0.877615 0.032 Uiso 0.42(2) 1 calc R U P B 2


_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 O1 1.4350(12) . ?
S1 O2 1.4407(14) . ?
S1 N1 1.6029(15) . ?
S1 C1 1.8581(16) . ?
S1 S2 2.4805(5) . ?
F1 C1 1.3332(18) . ?
N1 S2 1.6066(14) . ?
C1 F2 1.3283(18) . ?
C1 S2 1.8522(16) . ?
S2 O4 1.4377(12) . ?
S2 O3 1.4402(12) . ?
N2 C2 1.327(2) . ?
N2 C4 1.374(2) . ?
N2 C5 1.496(6) . ?
N2 C105 1.497(9) . ?
C2 N3 1.335(2) . ?
C2 H2 0.9500 . ?
N3 C3 1.375(2) . ?
N3 C7 1.461(2) . ?
C3 C4 1.356(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C105 1.484(8) . ?
C6 C5 1.499(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?

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
O1 S1 O2 116.20(9) . . ?
O1 S1 N1 113.92(8) . . ?
O2 S1 N1 113.18(8) . . ?
O1 S1 C1 112.23(8) . . ?
O2 S1 C1 110.44(8) . . ?
N1 S1 C1 87.36(7) . . ?
O1 S1 S2 121.76(6) . . ?
O2 S1 S2 122.01(6) . . ?
N1 S1 S2 39.44(5) . . ?
C1 S1 S2 47.94(5) . . ?
S1 N1 S2 101.22(8) . . ?
F2 C1 F1 109.28(13) . . ?
F2 C1 S2 116.94(11) . . ?
F1 C1 S2 114.89(11) . . ?
F2 C1 S1 114.39(11) . . ?
F1 C1 S1 115.76(11) . . ?
S2 C1 S1 83.91(7) . . ?
O4 S2 O3 116.80(8) . . ?
O4 S2 N1 111.58(7) . . ?
O3 S2 N1 113.55(8) . . ?
O4 S2 C1 113.98(7) . . ?
O3 S2 C1 109.91(7) . . ?
N1 S2 C1 87.46(7) . . ?
O4 S2 S1 123.18(5) . . ?
O3 S2 S1 119.88(6) . . ?
N1 S2 S1 39.33(5) . . ?
C1 S2 S1 48.15(5) . . ?
C2 N2 C4 109.04(15) . . ?
C2 N2 C5 127.5(3) . . ?
C4 N2 C5 122.9(2) . . ?
C2 N2 C105 125.4(4) . . ?
C4 N2 C105 123.5(3) . . ?
N2 C2 N3 108.17(14) . . ?
N2 C2 H2 125.9 . . ?
N3 C2 H2 125.9 . . ?
C2 N3 C3 108.97(14) . . ?
C2 N3 C7 124.82(15) . . ?
C3 N3 C7 126.04(15) . . ?
C4 C3 N3 106.69(15) . . ?
C4 C3 H3 126.7 . . ?
N3 C3 H3 126.7 . . ?
C3 C4 N2 107.13(15) . . ?
C3 C4 H4 126.4 . . ?
N2 C4 H4 126.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C5 C6 111.3(4) . . ?
N2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N2 C5 H5AB 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
C6 C105 N2 112.1(5) . . ?
C6 C105 H10A 109.2 . . ?
N2 C105 H10A 109.2 . . ?
C6 C105 H10B 109.2 . . ?
N2 C105 H10B 109.2 . . ?
H10A C105 H10B 107.9 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_Test1_a
_database_code_depnum_ccdc_archive 'CCDC 2222988'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H11 F6 N3 O4 S2'
_chemical_formula_sum            'C9 H11 F6 N3 O4 S2'
_chemical_formula_weight         403.33

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1756(2)
_cell_length_b                   11.1177(2)
_cell_length_c                   14.7584(3)
_cell_angle_alpha                71.995(2)
_cell_angle_beta                 74.529(2)
_cell_angle_gamma                89.874(2)
_cell_volume                     1524.43(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21026
_cell_measurement_theta_min      3.3060
_cell_measurement_theta_max      76.9830

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.062
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.665
_oxdiff_exptl_absorpt_empirical_full_max 1.511
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.0(4)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31730
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         77.594
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6388
_reflns_number_gt                5806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.7868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6388
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1_1 F 0.82343(14) 0.83198(14) 0.25677(10) 0.0448(3) Uani 1 1 d . . . . .
S1_1 S 0.94902(4) 0.98380(4) 0.31653(3) 0.02366(11) Uani 1 1 d . . . . .
O1_1 O 0.88944(14) 1.08078(14) 0.25445(11) 0.0360(3) Uani 1 1 d . . . . .
N1_1 N 0.84302(14) 0.93430(14) 0.42254(11) 0.0208(3) Uani 1 1 d . . . . .
C1_1 C 0.9458(2) 0.8450(2) 0.27335(14) 0.0330(4) Uani 1 1 d . . . . .
F2_1 F 1.04362(16) 0.86514(16) 0.18737(9) 0.0533(4) Uani 1 1 d . . . . .
S2_1 S 0.87265(4) 0.81741(4) 0.50665(3) 0.01937(10) Uani 1 1 d . . . . .
O2_1 O 1.08828(13) 1.00618(14) 0.31367(10) 0.0302(3) Uani 1 1 d . . . . .
C2_1 C 0.9674(2) 0.7194(2) 0.34831(15) 0.0321(4) Uani 1 1 d . . . . .
F3_1 F 0.94995(17) 0.62378(15) 0.31296(11) 0.0535(4) Uani 1 1 d . . . . .
O3_1 O 0.75546(13) 0.78791(13) 0.59112(9) 0.0281(3) Uani 1 1 d . . . . .
C3_1 C 0.86978(19) 0.68816(17) 0.45382(14) 0.0256(4) Uani 1 1 d . . . . .
F4_1 F 1.09740(12) 0.72451(13) 0.35333(9) 0.0387(3) Uani 1 1 d . . . . .
O4_1 O 1.00623(13) 0.82248(13) 0.52057(9) 0.0267(3) Uani 1 1 d . . . . .
F5_1 F 0.74152(12) 0.66563(11) 0.45005(9) 0.0332(3) Uani 1 1 d . . . . .
F6_1 F 0.90445(13) 0.58253(11) 0.51334(10) 0.0384(3) Uani 1 1 d . . . . .
C1_2 C 0.32934(17) 0.93987(15) 0.40133(12) 0.0186(3) Uani 1 1 d . . . . .
H1_2 H 0.234963 0.938659 0.404141 0.022 Uiso 1 1 calc R U . . .
N1_2 N 0.38279(14) 0.86845(14) 0.47108(11) 0.0203(3) Uani 1 1 d . . . . .
C2_2 C 0.52260(18) 0.89763(19) 0.44011(14) 0.0263(4) Uani 1 1 d . . . . .
H2_2 H 0.586174 0.860963 0.475348 0.032 Uiso 1 1 calc R U . . .
N2_2 N 0.43029(15) 1.01312(14) 0.32713(11) 0.0206(3) Uani 1 1 d . . . . .
C3_2 C 0.55215(18) 0.98797(19) 0.35040(14) 0.0269(4) Uani 1 1 d . . . . .
H3_2 H 0.640445 1.026985 0.310682 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.30585(19) 0.77098(17) 0.56298(13) 0.0250(4) Uani 1 1 d . . . . .
H4A_2 H 0.213701 0.797933 0.586702 0.030 Uiso 1 1 calc R U . . .
H4AB_2 H 0.353548 0.761998 0.614762 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.2918(2) 0.64429(19) 0.54695(15) 0.0341(4) Uani 1 1 d . . . . .
H5A_2 H 0.242632 0.652546 0.496850 0.051 Uiso 1 1 calc R U . . .
H5B_2 H 0.240662 0.581145 0.609502 0.051 Uiso 1 1 calc R U . . .
H5C_2 H 0.382915 0.617060 0.524116 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.41440(19) 1.10451(18) 0.23533(13) 0.0266(4) Uani 1 1 d . . . . .
H6A_2 H 0.466801 1.080942 0.178184 0.040 Uiso 1 1 calc R U . . .
H6B_2 H 0.448380 1.189783 0.229448 0.040 Uiso 1 1 calc R U . . .
H6C_2 H 0.317422 1.103758 0.237142 0.040 Uiso 1 1 calc R U . . .
C1_3 C 0.5042(2) 0.57974(19) 0.26097(14) 0.0300(4) Uani 1 1 d . . . . .
N1_3 N 0.63989(14) 0.55785(14) 0.08714(11) 0.0215(3) Uani 1 1 d . . . . .
O1_3 O 0.60055(13) 0.37116(12) 0.23387(10) 0.0272(3) Uani 1 1 d . . . . .
S1_3 S 0.53214(4) 0.47366(4) 0.18516(3) 0.01871(10) Uani 1 1 d . . . . .
F1_3 F 0.62015(15) 0.59544(12) 0.28560(9) 0.0421(3) Uani 1 1 d . . . . .
C2_3 C 0.4664(2) 0.7118(2) 0.20654(16) 0.0355(5) Uani 1 1 d . . . . .
O2_3 O 0.40017(12) 0.44630(12) 0.17626(10) 0.0248(3) Uani 1 1 d . . . . .
S2_3 S 0.59942(4) 0.68567(4) 0.01984(3) 0.02230(11) Uani 1 1 d . . . . .
F2_3 F 0.40342(16) 0.52656(14) 0.34487(9) 0.0476(3) Uani 1 1 d . . . . .
C3_3 C 0.5681(2) 0.78072(18) 0.10450(16) 0.0329(4) Uani 1 1 d . . . . .
O3_3 O 0.71903(14) 0.74570(15) -0.05865(10) 0.0369(3) Uani 1 1 d . . . . .
F3_3 F 0.4604(2) 0.78497(15) 0.26501(12) 0.0650(5) Uani 1 1 d . . . . .
O4_3 O 0.47232(13) 0.67830(12) -0.00316(9) 0.0247(3) Uani 1 1 d . . . . .
F4_3 F 0.34126(13) 0.69986(13) 0.19432(9) 0.0418(3) Uani 1 1 d . . . . .
F5_3 F 0.68873(16) 0.80958(12) 0.11806(11) 0.0492(4) Uani 1 1 d . . . . .
F6_3 F 0.51842(17) 0.88983(12) 0.06278(11) 0.0495(4) Uani 1 1 d . . . . .
C1_4 C 0.16001(17) 0.55288(16) 0.08772(12) 0.0203(3) Uani 1 1 d . . . . .
H1_4 H 0.254567 0.547519 0.083344 0.024 Uiso 1 1 calc R U . . .
N1_4 N 0.10745(14) 0.64093(14) 0.02625(11) 0.0207(3) Uani 1 1 d . . . . .
C2_4 C -0.03321(17) 0.61652(19) 0.05667(14) 0.0251(4) Uani 1 1 d . . . . .
H2_4 H -0.096353 0.664207 0.026119 0.030 Uiso 1 1 calc R U . . .
N2_4 N 0.05789(14) 0.47369(14) 0.15627(11) 0.0215(3) Uani 1 1 d . . . . .
C3_4 C -0.06416(17) 0.51228(18) 0.13789(13) 0.0246(4) Uani 1 1 d . . . . .
H3_4 H -0.153153 0.472876 0.175349 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.18599(19) 0.74584(17) -0.06004(13) 0.0245(4) Uani 1 1 d . . . . .
H4A_4 H 0.144007 0.758165 -0.115194 0.029 Uiso 1 1 calc R U . . .
H4AB_4 H 0.280617 0.723113 -0.082225 0.029 Uiso 1 1 calc R U . . .
C5_4 C 0.1905(2) 0.86835(19) -0.03681(15) 0.0351(4) Uani 1 1 d . . . . .
H5A_4 H 0.242913 0.935640 -0.096255 0.053 Uiso 1 1 calc R U . . .
H5B_4 H 0.234357 0.857299 0.016467 0.053 Uiso 1 1 calc R U . . .
H5C_4 H 0.097022 0.891750 -0.015555 0.053 Uiso 1 1 calc R U . . .
C6_4 C 0.07301(19) 0.36356(18) 0.23819(14) 0.0293(4) Uani 1 1 d . . . . .
H6A_4 H 0.032464 0.286285 0.233978 0.044 Uiso 1 1 calc R U . . .
H6B_4 H 0.026226 0.375296 0.301739 0.044 Uiso 1 1 calc R U . . .
H6C_4 H 0.170393 0.355788 0.233387 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1_1 C1_1 1.348(2) . ?
S1_1 O2_1 1.4265(13) . ?
S1_1 O1_1 1.4326(13) . ?
S1_1 N1_1 1.5761(15) . ?
S1_1 C1_1 1.845(2) . ?
N1_1 S2_1 1.5878(14) . ?
C1_1 F2_1 1.343(2) . ?
C1_1 C2_1 1.548(3) . ?
S2_1 O3_1 1.4281(13) . ?
S2_1 O4_1 1.4317(13) . ?
S2_1 C3_1 1.8380(19) . ?
C2_1 F4_1 1.347(2) . ?
C2_1 F3_1 1.352(2) . ?
C2_1 C3_1 1.541(3) . ?
C3_1 F6_1 1.342(2) . ?
C3_1 F5_1 1.348(2) . ?
C1_2 N2_2 1.330(2) . ?
C1_2 N1_2 1.333(2) . ?
C1_2 H1_2 0.9500 . ?
N1_2 C2_2 1.379(2) . ?
N1_2 C4_2 1.468(2) . ?
C2_2 C3_2 1.349(3) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C3_2 1.379(2) . ?
N2_2 C6_2 1.469(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.512(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C1_3 F2_3 1.344(2) . ?
C1_3 F1_3 1.351(2) . ?
C1_3 C2_3 1.543(3) . ?
C1_3 S1_3 1.835(2) . ?
N1_3 S1_3 1.5787(15) . ?
N1_3 S2_3 1.5870(14) . ?
O1_3 S1_3 1.4343(12) . ?
S1_3 O2_3 1.4261(12) . ?
C2_3 F4_3 1.345(3) . ?
C2_3 F3_3 1.347(2) . ?
C2_3 C3_3 1.544(3) . ?
S2_3 O3_3 1.4290(14) . ?
S2_3 O4_3 1.4305(12) . ?
S2_3 C3_3 1.839(2) . ?
C3_3 F6_3 1.345(2) . ?
C3_3 F5_3 1.350(2) . ?
C1_4 N2_4 1.331(2) . ?
C1_4 N1_4 1.332(2) . ?
C1_4 H1_4 0.9500 . ?
N1_4 C2_4 1.381(2) . ?
N1_4 C4_4 1.471(2) . ?
C2_4 C3_4 1.349(3) . ?
C2_4 H2_4 0.9500 . ?
N2_4 C3_4 1.380(2) . ?
N2_4 C6_4 1.472(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.507(3) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4AB_4 0.9900 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2_1 S1_1 O1_1 118.44(8) . . ?
O2_1 S1_1 N1_1 116.48(8) . . ?
O1_1 S1_1 N1_1 107.71(8) . . ?
O2_1 S1_1 C1_1 104.90(9) . . ?
O1_1 S1_1 C1_1 105.86(9) . . ?
N1_1 S1_1 C1_1 101.45(9) . . ?
S1_1 N1_1 S2_1 120.33(9) . . ?
F2_1 C1_1 F1_1 108.20(15) . . ?
F2_1 C1_1 C2_1 108.43(17) . . ?
F1_1 C1_1 C2_1 108.53(17) . . ?
F2_1 C1_1 S1_1 109.61(15) . . ?
F1_1 C1_1 S1_1 108.36(14) . . ?
C2_1 C1_1 S1_1 113.59(13) . . ?
O3_1 S2_1 O4_1 119.18(8) . . ?
O3_1 S2_1 N1_1 107.88(8) . . ?
O4_1 S2_1 N1_1 115.91(8) . . ?
O3_1 S2_1 C3_1 105.43(9) . . ?
O4_1 S2_1 C3_1 104.85(8) . . ?
N1_1 S2_1 C3_1 101.45(8) . . ?
F4_1 C2_1 F3_1 107.86(16) . . ?
F4_1 C2_1 C3_1 108.85(16) . . ?
F3_1 C2_1 C3_1 108.34(17) . . ?
F4_1 C2_1 C1_1 108.77(17) . . ?
F3_1 C2_1 C1_1 108.03(17) . . ?
C3_1 C2_1 C1_1 114.78(16) . . ?
F6_1 C3_1 F5_1 108.39(15) . . ?
F6_1 C3_1 C2_1 109.25(15) . . ?
F5_1 C3_1 C2_1 108.42(15) . . ?
F6_1 C3_1 S2_1 109.03(13) . . ?
F5_1 C3_1 S2_1 108.90(12) . . ?
C2_1 C3_1 S2_1 112.77(13) . . ?
N2_2 C1_2 N1_2 108.57(14) . . ?
N2_2 C1_2 H1_2 125.7 . . ?
N1_2 C1_2 H1_2 125.7 . . ?
C1_2 N1_2 C2_2 108.50(15) . . ?
C1_2 N1_2 C4_2 125.44(14) . . ?
C2_2 N1_2 C4_2 126.00(14) . . ?
C3_2 C2_2 N1_2 107.15(15) . . ?
C3_2 C2_2 H2_2 126.4 . . ?
N1_2 C2_2 H2_2 126.4 . . ?
C1_2 N2_2 C3_2 108.59(14) . . ?
C1_2 N2_2 C6_2 125.60(14) . . ?
C3_2 N2_2 C6_2 125.81(15) . . ?
C2_2 C3_2 N2_2 107.19(16) . . ?
C2_2 C3_2 H3_2 126.4 . . ?
N2_2 C3_2 H3_2 126.4 . . ?
N1_2 C4_2 C5_2 111.31(15) . . ?
N1_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
N1_2 C4_2 H4AB_2 109.4 . . ?
C5_2 C4_2 H4AB_2 109.4 . . ?
H4A_2 C4_2 H4AB_2 108.0 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
N2_2 C6_2 H6A_2 109.5 . . ?
N2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
F2_3 C1_3 F1_3 108.44(15) . . ?
F2_3 C1_3 C2_3 108.85(17) . . ?
F1_3 C1_3 C2_3 108.29(17) . . ?
F2_3 C1_3 S1_3 109.53(14) . . ?
F1_3 C1_3 S1_3 108.75(14) . . ?
C2_3 C1_3 S1_3 112.89(12) . . ?
S1_3 N1_3 S2_3 120.29(9) . . ?
O2_3 S1_3 O1_3 118.72(8) . . ?
O2_3 S1_3 N1_3 116.16(7) . . ?
O1_3 S1_3 N1_3 107.63(8) . . ?
O2_3 S1_3 C1_3 104.85(9) . . ?
O1_3 S1_3 C1_3 105.75(8) . . ?
N1_3 S1_3 C1_3 101.78(9) . . ?
F4_3 C2_3 F3_3 107.96(18) . . ?
F4_3 C2_3 C1_3 109.06(18) . . ?
F3_3 C2_3 C1_3 107.87(16) . . ?
F4_3 C2_3 C3_3 108.81(16) . . ?
F3_3 C2_3 C3_3 108.18(19) . . ?
C1_3 C2_3 C3_3 114.77(17) . . ?
O3_3 S2_3 O4_3 118.94(8) . . ?
O3_3 S2_3 N1_3 107.77(8) . . ?
O4_3 S2_3 N1_3 116.28(8) . . ?
O3_3 S2_3 C3_3 106.44(10) . . ?
O4_3 S2_3 C3_3 104.23(9) . . ?
N1_3 S2_3 C3_3 101.09(8) . . ?
F6_3 C3_3 F5_3 108.18(16) . . ?
F6_3 C3_3 C2_3 108.47(18) . . ?
F5_3 C3_3 C2_3 108.99(16) . . ?
F6_3 C3_3 S2_3 109.43(13) . . ?
F5_3 C3_3 S2_3 108.37(16) . . ?
C2_3 C3_3 S2_3 113.29(13) . . ?
N2_4 C1_4 N1_4 108.58(14) . . ?
N2_4 C1_4 H1_4 125.7 . . ?
N1_4 C1_4 H1_4 125.7 . . ?
C1_4 N1_4 C2_4 108.51(15) . . ?
C1_4 N1_4 C4_4 125.78(14) . . ?
C2_4 N1_4 C4_4 125.71(14) . . ?
C3_4 C2_4 N1_4 107.18(15) . . ?
C3_4 C2_4 H2_4 126.4 . . ?
N1_4 C2_4 H2_4 126.4 . . ?
C1_4 N2_4 C3_4 108.66(14) . . ?
C1_4 N2_4 C6_4 125.52(14) . . ?
C3_4 N2_4 C6_4 125.82(15) . . ?
C2_4 C3_4 N2_4 107.06(15) . . ?
C2_4 C3_4 H3_4 126.5 . . ?
N2_4 C3_4 H3_4 126.5 . . ?
N1_4 C4_4 C5_4 112.15(15) . . ?
N1_4 C4_4 H4A_4 109.2 . . ?
C5_4 C4_4 H4A_4 109.2 . . ?
N1_4 C4_4 H4AB_4 109.2 . . ?
C5_4 C4_4 H4AB_4 109.2 . . ?
H4A_4 C4_4 H4AB_4 107.9 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
N2_4 C6_4 H6A_4 109.5 . . ?
N2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
N2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_test2_a
_database_code_depnum_ccdc_archive 'CCDC 2222990'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_test2_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.012 Ang.  
RESPONSE: Crystal was grown in situ in a capillary on the diffractometer.
The crystal was inclosed in an oligocrystalline area, which reduced the quality
of the collected data.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 F6 N O4 S2, C8 H15 N2'
_chemical_formula_sum            'C11 H15 F6 N3 O4 S2'
_chemical_formula_weight         431.38

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.1649(3)
_cell_length_b                   8.37470(10)
_cell_length_c                   23.0541(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3507.12(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16521
_cell_measurement_theta_min      3.8350
_cell_measurement_theta_max      76.2760

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.573
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48562
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         80.378
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7532
_reflns_number_gt                6327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.995

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+2.3361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7532
_refine_ls_number_parameters     474
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.2942(3) 0.8290(6) 0.3418(3) 0.0415(12) Uani 1 1 d . . . . .
C2_1 C 0.2317(3) 0.7384(9) 0.3413(4) 0.0490(16) Uani 1 1 d . . . . .
H2_1 H 0.183119 0.774818 0.348720 0.059 Uiso 1 1 calc R U . . .
C3_1 C 0.2518(4) 0.5875(8) 0.3282(4) 0.0521(17) Uani 1 1 d . . . . .
H3_1 H 0.220010 0.497950 0.324674 0.063 Uiso 1 1 calc R U . . .
N4_1 N 0.3268(3) 0.5878(6) 0.3211(3) 0.0431(12) Uani 1 1 d . . . . .
C5_1 C 0.3512(3) 0.7353(7) 0.3295(3) 0.0404(13) Uani 1 1 d . . . . .
H5_1 H 0.401111 0.768410 0.327246 0.049 Uiso 1 1 calc R U . . .
C6_1 C 0.2990(4) 0.9967(8) 0.3584(4) 0.0516(19) Uani 1 1 d . . . . .
H6A_1 H 0.337540 1.009859 0.387796 0.077 Uiso 1 1 calc R U . . .
H6B_1 H 0.251678 1.031585 0.374402 0.077 Uiso 1 1 calc R U . . .
H6C_1 H 0.311069 1.061295 0.324279 0.077 Uiso 1 1 calc R U . . .
C1_2 C 0.3729(4) 0.4481(8) 0.3061(4) 0.0542(18) Uani 1 1 d . . . . .
H1A_2 H 0.355544 0.354027 0.328273 0.065 Uiso 1 1 calc R U . . .
H1B_2 H 0.424431 0.469580 0.317597 0.065 Uiso 1 1 calc R U . . .
C2_2 C 0.3703(5) 0.4111(9) 0.2430(4) 0.059(2) Uani 1 1 d . . . . .
H2A_2 H 0.318193 0.404502 0.230535 0.071 Uiso 1 1 calc R U . . .
H2B_2 H 0.393060 0.305274 0.236300 0.071 Uiso 1 1 calc R U . . .
C3_2 C 0.4092(5) 0.5330(10) 0.2063(5) 0.065(2) Uani 1 1 d . . . . .
H3A_2 H 0.460911 0.540822 0.219442 0.078 Uiso 1 1 calc R U . . .
H3B_2 H 0.385800 0.638278 0.212740 0.078 Uiso 1 1 calc R U . . .
C4_2 C 0.4087(5) 0.4973(11) 0.1408(5) 0.068(2) Uani 1 1 d . . . . .
H4A_2 H 0.433508 0.395251 0.133569 0.101 Uiso 1 1 calc R U . . .
H4B_2 H 0.434644 0.582687 0.120086 0.101 Uiso 1 1 calc R U . . .
H4C_2 H 0.357786 0.491225 0.126976 0.101 Uiso 1 1 calc R U . . .
C1_3 C 0.3306(4) 0.4042(8) 0.5693(4) 0.0480(17) Uani 1 1 d . . . . .
C2_3 C 0.3406(5) 0.5736(9) 0.5945(3) 0.0512(17) Uani 1 1 d . . . . .
C3_3 C 0.3853(4) 0.6887(9) 0.5569(4) 0.0525(18) Uani 1 1 d . . . . .
S4_3 S 0.35416(8) 0.69946(18) 0.48106(8) 0.0424(4) Uani 1 1 d . . . . .
N5_3 N 0.3506(3) 0.5162(7) 0.4634(3) 0.0435(13) Uani 1 1 d . . . . .
S6_3 S 0.29427(8) 0.40171(18) 0.49478(9) 0.0452(4) Uani 1 1 d . . . . .
F7_3 F 0.2853(3) 0.3229(5) 0.6050(2) 0.0603(12) Uani 1 1 d . . . . .
F8_3 F 0.3967(2) 0.3311(5) 0.5692(2) 0.0566(11) Uani 1 1 d . . . . .
F9_3 F 0.3744(3) 0.5618(7) 0.6459(2) 0.0715(14) Uani 1 1 d . . . . .
F10_3 F 0.2733(3) 0.6376(6) 0.6034(2) 0.0610(12) Uani 1 1 d . . . . .
F11_3 F 0.4560(3) 0.6410(6) 0.5564(2) 0.0653(13) Uani 1 1 d . . . . .
F12_3 F 0.3828(3) 0.8359(6) 0.5797(2) 0.0703(14) Uani 1 1 d . . . . .
O13_3 O 0.4133(3) 0.7716(6) 0.4500(3) 0.0516(12) Uani 1 1 d . . . . .
O14_3 O 0.2856(2) 0.7818(6) 0.4832(3) 0.0464(11) Uani 1 1 d . . . . .
O15_3 O 0.2205(2) 0.4606(6) 0.4998(3) 0.0501(12) Uani 1 1 d . . . . .
O16_3 O 0.3060(3) 0.2443(6) 0.4741(3) 0.0564(14) Uani 1 1 d . . . . .
N1_4 N 0.0548(3) 0.6807(6) 0.4566(3) 0.0420(12) Uani 1 1 d . . . . .
C2_4 C -0.0066(4) 0.7742(9) 0.4574(3) 0.0467(15) Uani 1 1 d . . . . .
H2_4 H -0.055525 0.741596 0.448788 0.056 Uiso 1 1 calc R U . . .
C3_4 C 0.0155(4) 0.9220(8) 0.4728(4) 0.0521(18) Uani 1 1 d . . . . .
H3_4 H -0.015169 1.013204 0.476969 0.063 Uiso 1 1 calc R U . . .
N4_4 N 0.0903(3) 0.9170(6) 0.4812(3) 0.0447(13) Uani 1 1 d . . . . .
C5_4 C 0.1135(3) 0.7686(7) 0.4712(3) 0.0428(15) Uani 1 1 d . . . . .
H5_4 H 0.162823 0.731830 0.473894 0.051 Uiso 1 1 calc R U . . .
C6_4 C 0.0577(4) 0.5123(8) 0.4388(5) 0.058(2) Uani 1 1 d . . . . .
H6A_4 H 0.043973 0.503460 0.397812 0.087 Uiso 1 1 calc R U . . .
H6B_4 H 0.023237 0.449964 0.462418 0.087 Uiso 1 1 calc R U . . .
H6C_4 H 0.107710 0.471285 0.444288 0.087 Uiso 1 1 calc R U . . .
C1_5 C 0.1374(5) 1.0522(8) 0.4983(4) 0.0563(19) Uani 1 1 d . . . . .
H1A_5 H 0.121755 1.149089 0.477069 0.068 Uiso 1 1 calc R U . . .
H1B_5 H 0.189029 1.028861 0.487455 0.068 Uiso 1 1 calc R U . . .
C2_5 C 0.1333(5) 1.0837(9) 0.5632(4) 0.059(2) Uani 1 1 d . . . . .
H2A_5 H 0.156926 1.187633 0.571561 0.071 Uiso 1 1 calc R U . . .
H2B_5 H 0.080880 1.091896 0.574672 0.071 Uiso 1 1 calc R U . . .
C3_5 C 0.1697(5) 0.9563(10) 0.5994(4) 0.062(2) Uani 1 1 d . . . . .
H3A_5 H 0.221353 0.943917 0.586449 0.075 Uiso 1 1 calc R U . . .
H3B_5 H 0.144241 0.853504 0.592694 0.075 Uiso 1 1 calc R U . . .
C4_5 C 0.1692(5) 0.9920(12) 0.6636(5) 0.066(2) Uani 1 1 d . . . . .
H4A_5 H 0.191052 1.097294 0.670414 0.099 Uiso 1 1 calc R U . . .
H4B_5 H 0.197855 0.910553 0.684133 0.099 Uiso 1 1 calc R U . . .
H4C_5 H 0.118386 0.991197 0.677831 0.099 Uiso 1 1 calc R U . . .
C1_6 C 0.3751(4) 0.1924(8) 0.7503(4) 0.0499(17) Uani 1 1 d . . . . .
C2_6 C 0.4196(4) 0.0857(9) 0.7086(4) 0.0491(17) Uani 1 1 d . . . . .
C3_6 C 0.4300(4) -0.0866(8) 0.7285(3) 0.0450(15) Uani 1 1 d . . . . .
S4_6 S 0.46764(8) -0.10576(17) 0.80245(8) 0.0417(4) Uani 1 1 d . . . . .
N5_6 N 0.4117(3) 0.0028(6) 0.8380(3) 0.0423(13) Uani 1 1 d . . . . .
S6_6 S 0.40765(8) 0.18787(17) 0.82560(8) 0.0406(3) Uani 1 1 d . . . . .
F7_6 F 0.3040(2) 0.1409(6) 0.7501(2) 0.0618(12) Uani 1 1 d . . . . .
F8_6 F 0.3756(3) 0.3424(6) 0.7309(2) 0.0709(14) Uani 1 1 d . . . . .
F9_6 F 0.3843(3) 0.0829(6) 0.6568(2) 0.0702(14) Uani 1 1 d . . . . .
F10_6 F 0.4855(3) 0.1528(5) 0.7006(2) 0.0606(12) Uani 1 1 d . . . . .
F11_6 F 0.3647(2) -0.1615(5) 0.7268(2) 0.0540(11) Uani 1 1 d . . . . .
F12_6 F 0.4755(2) -0.1620(5) 0.6911(2) 0.0530(11) Uani 1 1 d . . . . .
O13_6 O 0.4562(3) -0.2675(5) 0.8191(3) 0.0527(13) Uani 1 1 d . . . . .
O14_6 O 0.5415(2) -0.0473(6) 0.7988(2) 0.0478(11) Uani 1 1 d . . . . .
O15_6 O 0.3495(2) 0.2536(5) 0.8592(2) 0.0476(11) Uani 1 1 d . . . . .
O16_6 O 0.4762(2) 0.2703(5) 0.8242(3) 0.0470(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 C5_1 1.329(8) . ?
N1_1 C2_1 1.365(8) . ?
N1_1 C6_1 1.459(8) . ?
C2_1 C3_1 1.349(10) . ?
C2_1 H2_1 0.9500 . ?
C3_1 N4_1 1.372(9) . ?
C3_1 H3_1 0.9500 . ?
N4_1 C5_1 1.327(8) . ?
N4_1 C1_2 1.479(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C1_2 C2_2 1.489(13) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.502(13) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.539(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 F8_3 1.348(8) . ?
C1_3 F7_3 1.349(9) . ?
C1_3 C2_3 1.544(10) . ?
C1_3 S6_3 1.840(9) . ?
C2_3 F9_3 1.337(9) . ?
C2_3 F10_3 1.350(10) . ?
C2_3 C3_3 1.530(11) . ?
C3_3 F12_3 1.341(9) . ?
C3_3 F11_3 1.345(10) . ?
C3_3 S4_3 1.839(8) . ?
S4_3 O13_3 1.425(5) . ?
S4_3 O14_3 1.425(5) . ?
S4_3 N5_3 1.590(6) . ?
N5_3 S6_3 1.578(6) . ?
S6_3 O16_3 1.417(5) . ?
S6_3 O15_3 1.432(5) . ?
N1_4 C5_4 1.339(8) . ?
N1_4 C2_4 1.364(8) . ?
N1_4 C6_4 1.469(8) . ?
C2_4 C3_4 1.349(10) . ?
C2_4 H2_4 0.9500 . ?
C3_4 N4_4 1.374(10) . ?
C3_4 H3_4 0.9500 . ?
N4_4 C5_4 1.332(8) . ?
N4_4 C1_5 1.473(9) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C1_5 C2_5 1.520(13) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.508(13) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.509(14) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 F8_6 1.333(8) . ?
C1_6 F7_6 1.363(9) . ?
C1_6 C2_6 1.540(11) . ?
C1_6 S6_6 1.835(8) . ?
C2_6 F10_6 1.336(9) . ?
C2_6 F9_6 1.356(9) . ?
C2_6 C3_6 1.525(10) . ?
C3_6 F11_6 1.342(8) . ?
C3_6 F12_6 1.352(8) . ?
C3_6 S4_6 1.844(8) . ?
S4_6 O13_6 1.424(5) . ?
S4_6 O14_6 1.430(5) . ?
S4_6 N5_6 1.592(6) . ?
N5_6 S6_6 1.578(5) . ?
S6_6 O15_6 1.422(5) . ?
S6_6 O16_6 1.424(5) . ?

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
C5_1 N1_1 C2_1 108.5(5) . . ?
C5_1 N1_1 C6_1 125.3(5) . . ?
C2_1 N1_1 C6_1 126.0(6) . . ?
C3_1 C2_1 N1_1 107.3(6) . . ?
C3_1 C2_1 H2_1 126.3 . . ?
N1_1 C2_1 H2_1 126.3 . . ?
C2_1 C3_1 N4_1 107.1(6) . . ?
C2_1 C3_1 H3_1 126.5 . . ?
N4_1 C3_1 H3_1 126.5 . . ?
C5_1 N4_1 C3_1 108.4(5) . . ?
C5_1 N4_1 C1_2 125.6(6) . . ?
C3_1 N4_1 C1_2 126.0(6) . . ?
N4_1 C5_1 N1_1 108.7(5) . . ?
N4_1 C5_1 H5_1 125.7 . . ?
N1_1 C5_1 H5_1 125.7 . . ?
N1_1 C6_1 H6A_1 109.5 . . ?
N1_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
N1_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N4_1 C1_2 C2_2 112.0(7) . . ?
N4_1 C1_2 H1A_2 109.2 . . ?
C2_2 C1_2 H1A_2 109.2 . . ?
N4_1 C1_2 H1B_2 109.2 . . ?
C2_2 C1_2 H1B_2 109.2 . . ?
H1A_2 C1_2 H1B_2 107.9 . . ?
C1_2 C2_2 C3_2 113.2(7) . . ?
C1_2 C2_2 H2A_2 108.9 . . ?
C3_2 C2_2 H2A_2 108.9 . . ?
C1_2 C2_2 H2B_2 108.9 . . ?
C3_2 C2_2 H2B_2 108.9 . . ?
H2A_2 C2_2 H2B_2 107.7 . . ?
C2_2 C3_2 C4_2 114.7(8) . . ?
C2_2 C3_2 H3A_2 108.6 . . ?
C4_2 C3_2 H3A_2 108.6 . . ?
C2_2 C3_2 H3B_2 108.6 . . ?
C4_2 C3_2 H3B_2 108.6 . . ?
H3A_2 C3_2 H3B_2 107.6 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
F8_3 C1_3 F7_3 108.4(6) . . ?
F8_3 C1_3 C2_3 108.3(6) . . ?
F7_3 C1_3 C2_3 107.8(7) . . ?
F8_3 C1_3 S6_3 108.2(6) . . ?
F7_3 C1_3 S6_3 110.1(5) . . ?
C2_3 C1_3 S6_3 113.9(5) . . ?
F9_3 C2_3 F10_3 108.1(7) . . ?
F9_3 C2_3 C3_3 107.8(6) . . ?
F10_3 C2_3 C3_3 108.4(6) . . ?
F9_3 C2_3 C1_3 108.6(7) . . ?
F10_3 C2_3 C1_3 108.4(6) . . ?
C3_3 C2_3 C1_3 115.3(7) . . ?
F12_3 C3_3 F11_3 108.0(6) . . ?
F12_3 C3_3 C2_3 109.8(7) . . ?
F11_3 C3_3 C2_3 108.9(7) . . ?
F12_3 C3_3 S4_3 108.5(5) . . ?
F11_3 C3_3 S4_3 107.5(6) . . ?
C2_3 C3_3 S4_3 114.0(5) . . ?
O13_3 S4_3 O14_3 118.1(3) . . ?
O13_3 S4_3 N5_3 108.1(3) . . ?
O14_3 S4_3 N5_3 116.1(3) . . ?
O13_3 S4_3 C3_3 105.4(3) . . ?
O14_3 S4_3 C3_3 105.0(4) . . ?
N5_3 S4_3 C3_3 102.1(3) . . ?
S6_3 N5_3 S4_3 119.7(4) . . ?
O16_3 S6_3 O15_3 119.2(3) . . ?
O16_3 S6_3 N5_3 108.3(3) . . ?
O15_3 S6_3 N5_3 115.7(3) . . ?
O16_3 S6_3 C1_3 105.7(3) . . ?
O15_3 S6_3 C1_3 104.9(4) . . ?
N5_3 S6_3 C1_3 100.9(3) . . ?
C5_4 N1_4 C2_4 109.4(5) . . ?
C5_4 N1_4 C6_4 124.8(6) . . ?
C2_4 N1_4 C6_4 125.7(6) . . ?
C3_4 C2_4 N1_4 106.7(6) . . ?
C3_4 C2_4 H2_4 126.7 . . ?
N1_4 C2_4 H2_4 126.7 . . ?
C2_4 C3_4 N4_4 107.7(6) . . ?
C2_4 C3_4 H3_4 126.2 . . ?
N4_4 C3_4 H3_4 126.2 . . ?
C5_4 N4_4 C3_4 108.4(5) . . ?
C5_4 N4_4 C1_5 125.5(6) . . ?
C3_4 N4_4 C1_5 126.1(6) . . ?
N4_4 C5_4 N1_4 107.8(5) . . ?
N4_4 C5_4 H5_4 126.1 . . ?
N1_4 C5_4 H5_4 126.1 . . ?
N1_4 C6_4 H6A_4 109.5 . . ?
N1_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
N1_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
N4_4 C1_5 C2_5 111.6(6) . . ?
N4_4 C1_5 H1A_5 109.3 . . ?
C2_5 C1_5 H1A_5 109.3 . . ?
N4_4 C1_5 H1B_5 109.3 . . ?
C2_5 C1_5 H1B_5 109.3 . . ?
H1A_5 C1_5 H1B_5 108.0 . . ?
C3_5 C2_5 C1_5 113.6(7) . . ?
C3_5 C2_5 H2A_5 108.8 . . ?
C1_5 C2_5 H2A_5 108.8 . . ?
C3_5 C2_5 H2B_5 108.8 . . ?
C1_5 C2_5 H2B_5 108.8 . . ?
H2A_5 C2_5 H2B_5 107.7 . . ?
C2_5 C3_5 C4_5 113.6(8) . . ?
C2_5 C3_5 H3A_5 108.8 . . ?
C4_5 C3_5 H3A_5 108.8 . . ?
C2_5 C3_5 H3B_5 108.8 . . ?
C4_5 C3_5 H3B_5 108.8 . . ?
H3A_5 C3_5 H3B_5 107.7 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
F8_6 C1_6 F7_6 107.7(6) . . ?
F8_6 C1_6 C2_6 109.6(7) . . ?
F7_6 C1_6 C2_6 108.2(6) . . ?
F8_6 C1_6 S6_6 109.5(5) . . ?
F7_6 C1_6 S6_6 107.6(5) . . ?
C2_6 C1_6 S6_6 114.1(5) . . ?
F10_6 C2_6 F9_6 108.0(7) . . ?
F10_6 C2_6 C3_6 109.2(6) . . ?
F9_6 C2_6 C3_6 107.9(6) . . ?
F10_6 C2_6 C1_6 108.2(6) . . ?
F9_6 C2_6 C1_6 108.1(6) . . ?
C3_6 C2_6 C1_6 115.3(7) . . ?
F11_6 C3_6 F12_6 107.6(5) . . ?
F11_6 C3_6 C2_6 108.9(6) . . ?
F12_6 C3_6 C2_6 109.0(6) . . ?
F11_6 C3_6 S4_6 108.3(5) . . ?
F12_6 C3_6 S4_6 108.8(5) . . ?
C2_6 C3_6 S4_6 113.9(5) . . ?
O13_6 S4_6 O14_6 118.6(3) . . ?
O13_6 S4_6 N5_6 108.1(3) . . ?
O14_6 S4_6 N5_6 115.7(3) . . ?
O13_6 S4_6 C3_6 106.2(3) . . ?
O14_6 S4_6 C3_6 105.3(3) . . ?
N5_6 S4_6 C3_6 100.9(3) . . ?
S6_6 N5_6 S4_6 119.8(4) . . ?
O15_6 S6_6 O16_6 118.3(3) . . ?
O15_6 S6_6 N5_6 108.4(3) . . ?
O16_6 S6_6 N5_6 116.1(3) . . ?
O15_6 S6_6 C1_6 105.6(3) . . ?
O16_6 S6_6 C1_6 104.5(4) . . ?
N5_6 S6_6 C1_6 101.9(3) . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_LuZa100_YoBe_1_a
_database_code_depnum_ccdc_archive 'CCDC 2222994'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C F2 N O4 S2, C9 H20 N'
_chemical_formula_sum            'C10 H20 F2 N2 O4 S2'
_chemical_formula_weight         334.40

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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.23070(10)
_cell_length_b                   9.63750(10)
_cell_length_c                   16.68630(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1484.43(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11321
_cell_measurement_theta_min      5.3110
_cell_measurement_theta_max      77.1840

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.614
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.749
_oxdiff_exptl_absorpt_empirical_full_max 1.432
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            15901
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.300
_diffrn_reflns_theta_max         77.380
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3115
_reflns_number_gt                3014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 1 reflection with (Iobs-Icalc)/Sigma(W) > 10 were omitted with OMIT keyword 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.4080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3115
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.5912(2) 0.6402(2) 0.59801(11) 0.0167(4) Uani 1 1 d . . . . .
C2_1 C 0.6125(3) 0.8530(3) 0.67158(17) 0.0271(6) Uani 1 1 d . . . . .
H2A_1 H 0.530099 0.912072 0.654969 0.033 Uiso 1 1 calc R U . . .
H2AB_1 H 0.687396 0.912279 0.696733 0.033 Uiso 1 1 calc R U . . .
C3_1 C 0.5620(3) 0.7388(3) 0.73001(14) 0.0278(6) Uani 1 1 d . . . . .
H3A_1 H 0.620646 0.740651 0.779678 0.033 Uiso 1 1 calc R U . . .
H3AB_1 H 0.458897 0.752185 0.744392 0.033 Uiso 1 1 calc R U . . .
C4_1 C 0.5828(3) 0.6010(3) 0.68584(13) 0.0222(5) Uani 1 1 d . . . . .
H4A_1 H 0.673097 0.554586 0.703352 0.027 Uiso 1 1 calc R U . . .
H4AB_1 H 0.500031 0.537914 0.695790 0.027 Uiso 1 1 calc R U . . .
C5_1 C 0.4428(3) 0.6671(3) 0.56519(14) 0.0187(5) Uani 1 1 d . . . . .
H5A_1 H 0.450133 0.693366 0.508595 0.028 Uiso 1 1 calc R U . . .
H5B_1 H 0.397173 0.742653 0.595368 0.028 Uiso 1 1 calc R U . . .
H5C_1 H 0.383855 0.582958 0.570137 0.028 Uiso 1 1 calc R U . . .
C6_1 C 0.6709(3) 0.5343(3) 0.54841(14) 0.0191(5) Uani 1 1 d . . . . .
H6A_1 H 0.770533 0.525078 0.569680 0.023 Uiso 1 1 calc R U . . .
H6AB_1 H 0.678451 0.569462 0.492811 0.023 Uiso 1 1 calc R U . . .
C7_1 C 0.6017(3) 0.3917(3) 0.54630(17) 0.0286(6) Uani 1 1 d . . . . .
H7A_1 H 0.504693 0.398111 0.521227 0.034 Uiso 1 1 calc R U . . .
H7AB_1 H 0.589128 0.356970 0.601713 0.034 Uiso 1 1 calc R U . . .
C8_1 C 0.6950(3) 0.2908(3) 0.49914(16) 0.0311(6) Uani 1 1 d . . . . .
H8A_1 H 0.795400 0.294633 0.519877 0.037 Uiso 1 1 calc R U . . .
H8AB_1 H 0.697149 0.320012 0.442271 0.037 Uiso 1 1 calc R U . . .
C9_1 C 0.6407(4) 0.1422(4) 0.5040(2) 0.0470(9) Uani 1 1 d . . . . .
H9A_1 H 0.543421 0.136575 0.480623 0.071 Uiso 1 1 calc R U . . .
H9B_1 H 0.637013 0.112951 0.560193 0.071 Uiso 1 1 calc R U . . .
H9C_1 H 0.706476 0.081242 0.474251 0.071 Uiso 1 1 calc R U . . .
C1_1 C 0.6747(3) 0.7746(3) 0.60001(14) 0.0219(5) Uani 1 1 d . . . . .
H1A_1 H 0.660334 0.827648 0.549831 0.026 Uiso 1 1 calc R U . . .
H1AB_1 H 0.779587 0.757069 0.607337 0.026 Uiso 1 1 calc R U . . .
N1_2 N 0.0876(2) 0.7226(2) 0.61406(10) 0.0180(4) Uani 1 1 d . . . . .
S1_2 S 0.09415(6) 0.85609(6) 0.67243(3) 0.01516(14) Uani 1 1 d . . . . .
F1_2 F 0.15874(15) 0.73305(17) 0.81511(8) 0.0239(3) Uani 1 1 d . . . . .
O1_2 O 0.23656(18) 0.91578(19) 0.67899(11) 0.0214(4) Uani 1 1 d . . . . .
S2_2 S 0.08242(6) 0.59864(6) 0.67843(3) 0.01468(14) Uani 1 1 d . . . . .
F2_2 F -0.07157(15) 0.73970(15) 0.78757(8) 0.0222(3) Uani 1 1 d . . . . .
O3_2 O 0.21731(19) 0.52667(19) 0.68780(10) 0.0196(4) Uani 1 1 d . . . . .
O4_2 O -0.04559(18) 0.51466(18) 0.66940(11) 0.0189(3) Uani 1 1 d . . . . .
O2_2 O -0.02342(19) 0.94981(19) 0.65714(10) 0.0200(4) Uani 1 1 d . . . . .
C1_2 C 0.0608(2) 0.7336(3) 0.75678(12) 0.0172(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 C5_1 1.498(3) . ?
N1_1 C6_1 1.506(3) . ?
N1_1 C1_1 1.508(3) . ?
N1_1 C4_1 1.516(3) . ?
C2_1 C1_1 1.525(3) . ?
C2_1 C3_1 1.543(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.531(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 C7_1 1.517(4) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6AB_1 0.9900 . ?
C7_1 C8_1 1.519(4) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 C9_1 1.519(5) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
N1_2 S2_2 1.607(2) . ?
N1_2 S1_2 1.615(2) . ?
S1_2 O2_2 1.4348(18) . ?
S1_2 O1_2 1.4390(17) . ?
S1_2 C1_2 1.863(2) . ?
S1_2 S2_2 2.4856(7) . ?
F1_2 C1_2 1.328(3) . ?
S2_2 O3_2 1.4339(17) . ?
S2_2 O4_2 1.4401(17) . ?
S2_2 C1_2 1.855(2) . ?
F2_2 C1_2 1.327(3) . ?

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
C5_1 N1_1 C6_1 111.29(18) . . ?
C5_1 N1_1 C1_1 109.10(19) . . ?
C6_1 N1_1 C1_1 110.15(18) . . ?
C5_1 N1_1 C4_1 110.48(18) . . ?
C6_1 N1_1 C4_1 112.79(18) . . ?
C1_1 N1_1 C4_1 102.67(18) . . ?
C1_1 C2_1 C3_1 104.8(2) . . ?
C1_1 C2_1 H2A_1 110.8 . . ?
C3_1 C2_1 H2A_1 110.8 . . ?
C1_1 C2_1 H2AB_1 110.8 . . ?
C3_1 C2_1 H2AB_1 110.8 . . ?
H2A_1 C2_1 H2AB_1 108.9 . . ?
C4_1 C3_1 C2_1 106.07(19) . . ?
C4_1 C3_1 H3A_1 110.5 . . ?
C2_1 C3_1 H3A_1 110.5 . . ?
C4_1 C3_1 H3AB_1 110.5 . . ?
C2_1 C3_1 H3AB_1 110.5 . . ?
H3A_1 C3_1 H3AB_1 108.7 . . ?
N1_1 C4_1 C3_1 104.8(2) . . ?
N1_1 C4_1 H4A_1 110.8 . . ?
C3_1 C4_1 H4A_1 110.8 . . ?
N1_1 C4_1 H4AB_1 110.8 . . ?
C3_1 C4_1 H4AB_1 110.8 . . ?
H4A_1 C4_1 H4AB_1 108.9 . . ?
N1_1 C5_1 H5A_1 109.5 . . ?
N1_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
N1_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
N1_1 C6_1 C7_1 114.9(2) . . ?
N1_1 C6_1 H6A_1 108.5 . . ?
C7_1 C6_1 H6A_1 108.5 . . ?
N1_1 C6_1 H6AB_1 108.5 . . ?
C7_1 C6_1 H6AB_1 108.5 . . ?
H6A_1 C6_1 H6AB_1 107.5 . . ?
C6_1 C7_1 C8_1 110.7(2) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C8_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7AB_1 109.5 . . ?
C8_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 108.1 . . ?
C7_1 C8_1 C9_1 112.9(3) . . ?
C7_1 C8_1 H8A_1 109.0 . . ?
C9_1 C8_1 H8A_1 109.0 . . ?
C7_1 C8_1 H8AB_1 109.0 . . ?
C9_1 C8_1 H8AB_1 109.0 . . ?
H8A_1 C8_1 H8AB_1 107.8 . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N1_1 C1_1 C2_1 104.49(19) . . ?
N1_1 C1_1 H1A_1 110.9 . . ?
C2_1 C1_1 H1A_1 110.9 . . ?
N1_1 C1_1 H1AB_1 110.9 . . ?
C2_1 C1_1 H1AB_1 110.9 . . ?
H1A_1 C1_1 H1AB_1 108.9 . . ?
S2_2 N1_2 S1_2 100.96(10) . . ?
O2_2 S1_2 O1_2 116.93(11) . . ?
O2_2 S1_2 N1_2 111.47(10) . . ?
O1_2 S1_2 N1_2 113.48(11) . . ?
O2_2 S1_2 C1_2 114.12(10) . . ?
O1_2 S1_2 C1_2 110.29(11) . . ?
N1_2 S1_2 C1_2 86.81(10) . . ?
O2_2 S1_2 S2_2 127.05(8) . . ?
O1_2 S1_2 S2_2 115.83(8) . . ?
N1_2 S1_2 S2_2 39.40(7) . . ?
C1_2 S1_2 S2_2 47.90(7) . . ?
O3_2 S2_2 O4_2 116.87(11) . . ?
O3_2 S2_2 N1_2 113.98(11) . . ?
O4_2 S2_2 N1_2 111.86(10) . . ?
O3_2 S2_2 C1_2 110.83(10) . . ?
O4_2 S2_2 C1_2 112.31(11) . . ?
N1_2 S2_2 C1_2 87.33(10) . . ?
O3_2 S2_2 S1_2 116.71(8) . . ?
O4_2 S2_2 S1_2 126.34(7) . . ?
N1_2 S2_2 S1_2 39.64(7) . . ?
C1_2 S2_2 S1_2 48.18(7) . . ?
F2_2 C1_2 F1_2 110.06(17) . . ?
F2_2 C1_2 S2_2 113.78(16) . . ?
F1_2 C1_2 S2_2 116.17(17) . . ?
F2_2 C1_2 S1_2 114.60(16) . . ?
F1_2 C1_2 S1_2 116.34(17) . . ?
S2_2 C1_2 S1_2 83.92(9) . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_twinred_twin1_hklf5_sx
_database_code_depnum_ccdc_archive 'CCDC 2222992'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_twinred_twin1_hklf5_sx 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.012 Ang.  
RESPONSE: Crystal was grown in situ in a capillary on the diffractometer.
The crystal was inclosed in an oligocrystalline area, which reduced the quality
of the collected data.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H30 N6, F12 C4 N2 O8 S4'
_chemical_formula_sum            'C20 H30 F12 N6 O8 S4'
_chemical_formula_weight         838.74

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.06090(10)
_cell_length_b                   8.45970(10)
_cell_length_c                   34.0782(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1180(10)
_cell_angle_gamma                90
_cell_volume                     3471.91(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34690
_cell_measurement_theta_min      2.6660
_cell_measurement_theta_max      77.1820

_exptl_crystal_description       Capillary
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    3.59
_exptl_absorpt_correction_T_min  0.22330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.472
_oxdiff_exptl_absorpt_empirical_full_max 2.649
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            15297
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         77.412
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15297
_reflns_number_gt                14490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0015P)²+3.6400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15297
_refine_ls_number_parameters     491
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2149
_refine_ls_wR_factor_gt          0.2143
_refine_ls_goodness_of_fit_ref   2.948
_refine_ls_restrained_S_all      2.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 1.0004(6) 0.5514(8) 0.6854(2) 0.0331(15) Uani 1 1 d . . . . .
H1A_1 H 0.940206 0.631111 0.684696 0.040 Uiso 1 1 calc R U . . .
H1AB_1 H 1.020867 0.532388 0.658051 0.040 Uiso 1 1 calc R U . . .
C2_1 C 1.1019(6) 0.6164(9) 0.7096(2) 0.0404(17) Uani 1 1 d . . . . .
H2A_1 H 1.121764 0.720615 0.698785 0.048 Uiso 1 1 calc R U . . .
H2AB_1 H 1.081047 0.633008 0.736976 0.048 Uiso 1 1 calc R U . . .
C3_1 C 1.2019(7) 0.5111(10) 0.7100(3) 0.0467(19) Uani 1 1 d . . . . .
H3A_1 H 1.225173 0.497994 0.682757 0.056 Uiso 1 1 calc R U . . .
H3AB_1 H 1.181831 0.405558 0.719915 0.056 Uiso 1 1 calc R U . . .
C4_1 C 1.2992(7) 0.5763(12) 0.7355(3) 0.056(2) Uani 1 1 d . . . . .
H4A_1 H 1.361542 0.502097 0.735375 0.084 Uiso 1 1 calc R U . . .
H4B_1 H 1.276540 0.590242 0.762447 0.084 Uiso 1 1 calc R U . . .
H4C_1 H 1.321917 0.678461 0.724999 0.084 Uiso 1 1 calc R U . . .
C1_2 C 0.7778(6) 0.2710(9) 0.5193(2) 0.0367(16) Uani 1 1 d D . . . .
H2_2 H 0.815(7) 0.253(10) 0.494(2) 0.044 Uiso 1 1 d . U . . .
H1_2 H 0.807(7) 0.350(10) 0.534(3) 0.044 Uiso 1 1 d . U . . .
C2_2 C 0.6603(8) 0.3238(13) 0.5136(3) 0.0411(17) Uani 0.718(11) 1 d D U P A 1
H2A_2 H 0.657947 0.427320 0.500019 0.049 Uiso 0.718(11) 1 calc R U P A 1
H2AB_2 H 0.628727 0.338097 0.539583 0.049 Uiso 0.718(11) 1 calc R U P A 1
C3_2 C 0.5898(8) 0.2056(13) 0.4896(3) 0.0423(17) Uani 0.718(11) 1 d D U P A 1
H3A_2 H 0.594052 0.100910 0.502607 0.051 Uiso 0.718(11) 1 calc R U P A 1
H3AB_2 H 0.618954 0.194698 0.463169 0.051 Uiso 0.718(11) 1 calc R U P A 1
C4_2 C 0.4678(10) 0.2611(16) 0.4858(5) 0.046(2) Uani 0.718(11) 1 d D U P A 1
H4A_2 H 0.424049 0.186284 0.469396 0.069 Uiso 0.718(11) 1 calc R U P A 1
H4B_2 H 0.464055 0.366123 0.473680 0.069 Uiso 0.718(11) 1 calc R U P A 1
H4C_2 H 0.437873 0.266139 0.511952 0.069 Uiso 0.718(11) 1 calc R U P A 1
C2_12 C 0.654(2) 0.254(4) 0.4919(8) 0.0417(18) Uani 0.282(11) 1 d D U P A 2
H2A_12 H 0.643795 0.348250 0.475007 0.050 Uiso 0.282(11) 1 calc R U P A 2
H2AB_12 H 0.658169 0.160626 0.474415 0.050 Uiso 0.282(11) 1 calc R U P A 2
C3_12 C 0.5517(19) 0.236(4) 0.5157(8) 0.0422(18) Uani 0.282(11) 1 d D U P A 2
H3A_12 H 0.543222 0.330481 0.532376 0.051 Uiso 0.282(11) 1 calc R U P A 2
H3AB_12 H 0.560281 0.142422 0.533142 0.051 Uiso 0.282(11) 1 calc R U P A 2
C4_12 C 0.449(2) 0.216(4) 0.4880(12) 0.044(2) Uani 0.282(11) 1 d D U P A 2
H4A_12 H 0.437011 0.312358 0.472377 0.066 Uiso 0.282(11) 1 calc R U P A 2
H4B_12 H 0.383858 0.196424 0.503356 0.066 Uiso 0.282(11) 1 calc R U P A 2
H4C_12 H 0.459614 0.126198 0.470396 0.066 Uiso 0.282(11) 1 calc R U P A 2
C1_3 C 0.8260(5) -0.0137(7) 0.52885(19) 0.0252(13) Uani 1 1 d . . . . .
H1_3 H 0.849945 -0.032817 0.503169 0.030 Uiso 1 1 calc R U . . .
N1_3 N 0.8229(4) -0.1206(6) 0.55762(15) 0.0250(11) Uani 1 1 d . . . . .
C2_3 C 0.7838(5) -0.0458(8) 0.59037(19) 0.0289(14) Uani 1 1 d . . . . .
H2_3 H 0.773280 -0.092931 0.615190 0.035 Uiso 1 1 calc R U . . .
N2_3 N 0.7901(5) 0.1240(7) 0.54210(16) 0.0277(11) Uani 1 1 d . . . . .
C3_3 C 0.7637(5) 0.1048(8) 0.58058(19) 0.0296(14) Uani 1 1 d . . . . .
H3_3 H 0.736172 0.184228 0.597177 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.8541(6) -0.2869(8) 0.5548(2) 0.0325(15) Uani 1 1 d . . . . .
H4A_3 H 0.787158 -0.352701 0.554510 0.049 Uiso 1 1 calc R U . . .
H4B_3 H 0.903486 -0.315450 0.577481 0.049 Uiso 1 1 calc R U . . .
H4C_3 H 0.892453 -0.304089 0.530555 0.049 Uiso 1 1 calc R U . . .
C1_4 C 0.9667(5) 0.2616(8) 0.68612(19) 0.0265(13) Uani 1 1 d . . . . .
H1_4 H 0.995024 0.239417 0.661229 0.032 Uiso 1 1 calc R U . . .
N1_4 N 0.9274(4) 0.1545(6) 0.71064(15) 0.0257(11) Uani 1 1 d . . . . .
C2_4 C 0.9131(6) 0.3868(9) 0.7381(2) 0.0328(15) Uani 1 1 d . . . . .
H2_4 H 0.898274 0.469606 0.755866 0.039 Uiso 1 1 calc R U . . .
N2_4 N 0.9598(4) 0.4030(6) 0.70212(16) 0.0271(11) Uani 1 1 d . . . . .
C3_4 C 0.8928(6) 0.2336(9) 0.74321(19) 0.0314(14) Uani 1 1 d . . . . .
H3_4 H 0.860489 0.187292 0.765263 0.038 Uiso 1 1 calc R U . . .
C4_4 C 0.9137(6) -0.0135(8) 0.7029(2) 0.0358(16) Uani 1 1 d . . . . .
H4A_4 H 0.835034 -0.036813 0.696876 0.054 Uiso 1 1 calc R U . . .
H4B_4 H 0.940239 -0.073805 0.726080 0.054 Uiso 1 1 calc R U . . .
H4C_4 H 0.956731 -0.043182 0.680425 0.054 Uiso 1 1 calc R U . . .
C1_5 C 0.4998(6) 0.2034(8) 0.6593(2) 0.0325(15) Uani 1 1 d . . . . .
F1_5 F 0.4898(4) 0.0496(5) 0.66641(16) 0.0519(12) Uani 1 1 d . . . . .
F2_5 F 0.5014(4) 0.2263(5) 0.62122(13) 0.0413(10) Uani 1 1 d . . . . .
F3_5 F 0.4112(3) 0.2763(6) 0.67265(15) 0.0490(12) Uani 1 1 d . . . . .
C1_6 C 0.5278(6) 0.6598(8) 0.6331(2) 0.0341(15) Uani 1 1 d . . . . .
F1_6 F 0.4577(4) 0.5581(5) 0.61632(15) 0.0475(11) Uani 1 1 d . . . . .
F2_6 F 0.4834(4) 0.7226(5) 0.66433(14) 0.0435(10) Uani 1 1 d . . . . .
F3_6 F 0.5454(4) 0.7749(5) 0.60763(14) 0.0457(11) Uani 1 1 d . . . . .
C1_7 C 0.2414(6) 0.9223(9) 0.6217(2) 0.0373(16) Uani 1 1 d . . . . .
F1_7 F 0.2443(4) 0.9644(6) 0.65837(13) 0.0515(12) Uani 1 1 d . . . . .
F2_7 F 0.2673(4) 0.7704(6) 0.61933(18) 0.0587(14) Uani 1 1 d . . . . .
F3_7 F 0.3160(3) 1.0049(6) 0.60263(15) 0.0526(12) Uani 1 1 d . . . . .
C1_8 C 0.1985(7) 1.3658(11) 0.5754(3) 0.049(2) Uani 1 1 d . . . . .
F1_8 F 0.2345(5) 1.3973(7) 0.61131(17) 0.0682(16) Uani 1 1 d . . . . .
F2_8 F 0.2710(4) 1.2730(8) 0.55818(18) 0.0720(17) Uani 1 1 d . . . . .
F3_8 F 0.1874(5) 1.4981(7) 0.55516(18) 0.0699(16) Uani 1 1 d . . . . .
N1_9 N 0.6244(4) 0.4586(6) 0.68313(15) 0.0256(11) Uani 1 1 d . . . . .
S1_9 S 0.62726(12) 0.27416(18) 0.68533(4) 0.0239(3) Uani 1 1 d . . . . .
O1_9 O 0.6134(4) 0.2322(6) 0.72523(13) 0.0333(11) Uani 1 1 d . . . . .
S2_9 S 0.66045(13) 0.56301(19) 0.64730(5) 0.0261(3) Uani 1 1 d . . . . .
O3_9 O 0.6908(4) 0.4800(6) 0.61286(14) 0.0362(11) Uani 1 1 d . . . . .
O4_9 O 0.7291(4) 0.6899(6) 0.66211(15) 0.0357(11) Uani 1 1 d . . . . .
O2_9 O 0.7135(4) 0.1985(6) 0.66490(14) 0.0312(10) Uani 1 1 d . . . . .
N1_10 N 0.0792(5) 1.1290(7) 0.60614(15) 0.0283(12) Uani 1 1 d . . . . .
S1_10 S 0.10240(12) 0.94870(19) 0.59778(4) 0.0256(3) Uani 1 1 d . . . . .
O1_10 O 0.0347(4) 0.8524(6) 0.62182(14) 0.0335(11) Uani 1 1 d . . . . .
S2_10 S 0.06267(14) 1.2651(2) 0.57476(5) 0.0293(3) Uani 1 1 d . . . . .
O3_10 O 0.0425(4) 1.2174(6) 0.53500(14) 0.0379(12) Uani 1 1 d . . . . .
O4_10 O -0.0081(4) 1.3829(6) 0.59062(15) 0.0394(12) Uani 1 1 d . . . . .
O2_10 O 0.1113(4) 0.9071(6) 0.55770(14) 0.0332(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 N2_4 1.474(8) . ?
C1_1 C2_1 1.539(10) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.499(11) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.524(11) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 N2_3 1.470(9) . ?
C1_2 C2_2 1.488(11) . ?
C1_2 C2_12 1.73(3) . ?
C1_2 H2_2 1.02(8) . ?
C1_2 H1_2 0.90(9) . ?
C2_2 C3_2 1.521(13) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.544(14) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C2_12 C3_12 1.52(2) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2AB_12 0.9900 . ?
C3_12 C4_12 1.53(2) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3AB_12 0.9900 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C1_3 N2_3 1.330(8) . ?
C1_3 N1_3 1.336(8) . ?
C1_3 H1_3 0.9500 . ?
N1_3 C2_3 1.388(8) . ?
N1_3 C4_3 1.460(8) . ?
C2_3 C3_3 1.335(10) . ?
C2_3 H2_3 0.9500 . ?
N2_3 C3_3 1.376(8) . ?
C3_3 H3_3 0.9500 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 N2_4 1.320(8) . ?
C1_4 N1_4 1.337(8) . ?
C1_4 H1_4 0.9500 . ?
N1_4 C3_4 1.379(8) . ?
N1_4 C4_4 1.453(8) . ?
C2_4 C3_4 1.332(10) . ?
C2_4 N2_4 1.383(8) . ?
C2_4 H2_4 0.9500 . ?
C3_4 H3_4 0.9500 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 F2_5 1.315(8) . ?
C1_5 F1_5 1.330(8) . ?
C1_5 F3_5 1.334(8) . ?
C1_5 S1_9 1.833(7) . ?
C1_6 F1_6 1.316(8) . ?
C1_6 F2_6 1.328(8) . ?
C1_6 F3_6 1.330(8) . ?
C1_6 S2_9 1.838(7) . ?
C1_7 F1_7 1.300(9) . ?
C1_7 F2_7 1.326(9) . ?
C1_7 F3_7 1.334(9) . ?
C1_7 S1_10 1.837(7) . ?
C1_8 F1_8 1.305(10) . ?
C1_8 F3_8 1.317(10) . ?
C1_8 F2_8 1.333(11) . ?
C1_8 S2_10 1.846(9) . ?
N1_9 S1_9 1.562(5) . ?
N1_9 S2_9 1.587(5) . ?
S1_9 O1_9 1.424(5) . ?
S1_9 O2_9 1.434(5) . ?
S2_9 O4_9 1.431(5) . ?
S2_9 O3_9 1.432(5) . ?
N1_10 S2_10 1.577(6) . ?
N1_10 S1_10 1.579(6) . ?
S1_10 O2_10 1.420(5) . ?
S1_10 O1_10 1.440(5) . ?
S2_10 O3_10 1.422(5) . ?
S2_10 O4_10 1.437(5) . ?

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_4 C1_1 C2_1 111.6(6) . . ?
N2_4 C1_1 H1A_1 109.3 . . ?
C2_1 C1_1 H1A_1 109.3 . . ?
N2_4 C1_1 H1AB_1 109.3 . . ?
C2_1 C1_1 H1AB_1 109.3 . . ?
H1A_1 C1_1 H1AB_1 108.0 . . ?
C3_1 C2_1 C1_1 114.2(7) . . ?
C3_1 C2_1 H2A_1 108.7 . . ?
C1_1 C2_1 H2A_1 108.7 . . ?
C3_1 C2_1 H2AB_1 108.7 . . ?
C1_1 C2_1 H2AB_1 108.7 . . ?
H2A_1 C2_1 H2AB_1 107.6 . . ?
C2_1 C3_1 C4_1 112.6(7) . . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C4_1 C3_1 H3A_1 109.1 . . ?
C2_1 C3_1 H3AB_1 109.1 . . ?
C4_1 C3_1 H3AB_1 109.1 . . ?
H3A_1 C3_1 H3AB_1 107.8 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N2_3 C1_2 C2_2 113.1(7) . . ?
N2_3 C1_2 C2_12 105.9(11) . . ?
N2_3 C1_2 H2_2 107(5) . . ?
C2_2 C1_2 H2_2 113(5) . . ?
C2_12 C1_2 H2_2 86(5) . . ?
N2_3 C1_2 H1_2 108(5) . . ?
C2_2 C1_2 H1_2 101(5) . . ?
C2_12 C1_2 H1_2 132(6) . . ?
H2_2 C1_2 H1_2 114(7) . . ?
C1_2 C2_2 C3_2 111.9(9) . . ?
C1_2 C2_2 H2A_2 109.2 . . ?
C3_2 C2_2 H2A_2 109.2 . . ?
C1_2 C2_2 H2AB_2 109.2 . . ?
C3_2 C2_2 H2AB_2 109.2 . . ?
H2A_2 C2_2 H2AB_2 107.9 . . ?
C2_2 C3_2 C4_2 110.3(10) . . ?
C2_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C2_2 C3_2 H3AB_2 109.6 . . ?
C4_2 C3_2 H3AB_2 109.6 . . ?
H3A_2 C3_2 H3AB_2 108.1 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C3_12 C2_12 C1_2 115(2) . . ?
C3_12 C2_12 H2A_12 108.5 . . ?
C1_2 C2_12 H2A_12 108.5 . . ?
C3_12 C2_12 H2AB_12 108.5 . . ?
C1_2 C2_12 H2AB_12 108.5 . . ?
H2A_12 C2_12 H2AB_12 107.5 . . ?
C2_12 C3_12 C4_12 109(2) . . ?
C2_12 C3_12 H3A_12 109.8 . . ?
C4_12 C3_12 H3A_12 109.8 . . ?
C2_12 C3_12 H3AB_12 109.8 . . ?
C4_12 C3_12 H3AB_12 109.8 . . ?
H3A_12 C3_12 H3AB_12 108.2 . . ?
C3_12 C4_12 H4A_12 109.5 . . ?
C3_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C3_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
N2_3 C1_3 N1_3 108.7(5) . . ?
N2_3 C1_3 H1_3 125.6 . . ?
N1_3 C1_3 H1_3 125.6 . . ?
C1_3 N1_3 C2_3 107.8(5) . . ?
C1_3 N1_3 C4_3 125.9(6) . . ?
C2_3 N1_3 C4_3 126.3(6) . . ?
C3_3 C2_3 N1_3 107.4(6) . . ?
C3_3 C2_3 H2_3 126.3 . . ?
N1_3 C2_3 H2_3 126.3 . . ?
C1_3 N2_3 C3_3 108.5(6) . . ?
C1_3 N2_3 C1_2 125.9(5) . . ?
C3_3 N2_3 C1_2 125.6(6) . . ?
C2_3 C3_3 N2_3 107.6(6) . . ?
C2_3 C3_3 H3_3 126.2 . . ?
N2_3 C3_3 H3_3 126.2 . . ?
N1_3 C4_3 H4A_3 109.5 . . ?
N1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
N1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N2_4 C1_4 N1_4 108.9(6) . . ?
N2_4 C1_4 H1_4 125.6 . . ?
N1_4 C1_4 H1_4 125.6 . . ?
C1_4 N1_4 C3_4 107.9(6) . . ?
C1_4 N1_4 C4_4 126.1(6) . . ?
C3_4 N1_4 C4_4 125.8(6) . . ?
C3_4 C2_4 N2_4 107.4(6) . . ?
C3_4 C2_4 H2_4 126.3 . . ?
N2_4 C2_4 H2_4 126.3 . . ?
C1_4 N2_4 C2_4 108.3(6) . . ?
C1_4 N2_4 C1_1 125.7(6) . . ?
C2_4 N2_4 C1_1 126.0(6) . . ?
C2_4 C3_4 N1_4 107.5(6) . . ?
C2_4 C3_4 H3_4 126.2 . . ?
N1_4 C3_4 H3_4 126.2 . . ?
N1_4 C4_4 H4A_4 109.5 . . ?
N1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
N1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
F2_5 C1_5 F1_5 109.3(6) . . ?
F2_5 C1_5 F3_5 108.8(6) . . ?
F1_5 C1_5 F3_5 108.0(6) . . ?
F2_5 C1_5 S1_9 111.9(5) . . ?
F1_5 C1_5 S1_9 108.3(5) . . ?
F3_5 C1_5 S1_9 110.5(5) . . ?
F1_6 C1_6 F2_6 109.4(6) . . ?
F1_6 C1_6 F3_6 108.4(6) . . ?
F2_6 C1_6 F3_6 108.4(6) . . ?
F1_6 C1_6 S2_9 110.6(5) . . ?
F2_6 C1_6 S2_9 110.6(5) . . ?
F3_6 C1_6 S2_9 109.3(5) . . ?
F1_7 C1_7 F2_7 109.2(7) . . ?
F1_7 C1_7 F3_7 109.9(6) . . ?
F2_7 C1_7 F3_7 108.1(6) . . ?
F1_7 C1_7 S1_10 111.7(5) . . ?
F2_7 C1_7 S1_10 107.7(5) . . ?
F3_7 C1_7 S1_10 110.1(5) . . ?
F1_8 C1_8 F3_8 109.7(8) . . ?
F1_8 C1_8 F2_8 109.9(8) . . ?
F3_8 C1_8 F2_8 108.7(7) . . ?
F1_8 C1_8 S2_10 110.8(6) . . ?
F3_8 C1_8 S2_10 108.7(6) . . ?
F2_8 C1_8 S2_10 109.0(6) . . ?
S1_9 N1_9 S2_9 125.9(4) . . ?
O1_9 S1_9 O2_9 118.6(3) . . ?
O1_9 S1_9 N1_9 106.9(3) . . ?
O2_9 S1_9 N1_9 115.9(3) . . ?
O1_9 S1_9 C1_5 104.0(3) . . ?
O2_9 S1_9 C1_5 103.4(3) . . ?
N1_9 S1_9 C1_5 106.7(3) . . ?
O4_9 S2_9 O3_9 119.2(3) . . ?
O4_9 S2_9 N1_9 108.9(3) . . ?
O3_9 S2_9 N1_9 116.8(3) . . ?
O4_9 S2_9 C1_6 103.7(3) . . ?
O3_9 S2_9 C1_6 105.1(3) . . ?
N1_9 S2_9 C1_6 100.3(3) . . ?
S2_10 N1_10 S1_10 126.9(3) . . ?
O2_10 S1_10 O1_10 118.8(3) . . ?
O2_10 S1_10 N1_10 115.8(3) . . ?
O1_10 S1_10 N1_10 109.4(3) . . ?
O2_10 S1_10 C1_7 106.3(3) . . ?
O1_10 S1_10 C1_7 102.2(3) . . ?
N1_10 S1_10 C1_7 101.7(3) . . ?
O3_10 S2_10 O4_10 118.8(3) . . ?
O3_10 S2_10 N1_10 116.6(3) . . ?
O4_10 S2_10 N1_10 107.9(3) . . ?
O3_10 S2_10 C1_8 104.3(4) . . ?
O4_10 S2_10 C1_8 102.7(4) . . ?
N1_10 S2_10 C1_8 104.5(4) . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_KR1080_OneDomain
_database_code_depnum_ccdc_archive 'CCDC 2222995'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_vrf_RINTA01_KR1080_OneDomain    
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.180 Report
RESPONSE: Crystal of bad quality. The 1st two domains described only 40% of
reflections. At least 5 other domains were caught in the beam. Twin integration 
gave worse results than this one here, which was done only for first domain.
No proper absorption correction was possible.
Data only to demonstrate molecular connectivity.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 F4 N O4 S2, C9 H20 N'
_chemical_formula_sum            'C11 H20 F4 N2 O4 S2'
_chemical_formula_weight         384.41

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.25097(18)
_cell_length_b                   10.3115(2)
_cell_length_c                   19.7803(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.622(2)
_cell_angle_gamma                90
_cell_volume                     1663.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    238(2)
_cell_measurement_reflns_used    12838
_cell_measurement_theta_min      4.5470
_cell_measurement_theta_max      76.2000

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       cylinder
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.485
_exptl_crystal_size_rad          0.140
_exptl_crystal_size_length       0.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      238.49(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -59.00   6.00   0.50    2.50    --  -47.45  93.00-108.00  130
   2  ω    -16.00  75.00   0.50    2.50    --   47.45 -93.00 139.00  182
   3  ω    -77.00 -51.00   0.50   15.00    --  -86.25  93.00-108.00   52
   4  ω   -124.00 -98.00   0.50   15.00    --  -86.25 -93.00 139.00   52
   5  ω    139.00 164.00   0.50   15.00    --  107.11  93.00-108.00   50
   6  ω     36.00 101.00   0.50   15.00    --  107.11 -93.00 139.00  130
   7  ω    -41.00  26.00   0.50    2.50    --  -47.45  37.00 -90.00  134
   8  ω    -25.00  23.00   0.50    2.50    --  -47.45  19.00 150.00   96
   9  ω    -12.00  26.00   0.50    2.50    --  -47.45  19.00-150.00   76
  10  ω   -120.00 -79.00   0.50    2.50    --  -47.45-125.00-120.00   82
  11  ω   -109.00 -71.00   0.50    2.50    --  -47.45-125.00 -90.00   76
  12  ω    -41.00  -1.00   0.50    2.50    --  -47.45  37.00-180.00   80
  13  ω    -10.00  18.00   0.50    2.50    --   47.45 -19.00-120.00   56
  14  ω    -50.00 -23.00   0.50   15.00    --  -86.25  45.00 -90.00   54
  15  ω    -43.00 -14.00   0.50   15.00    --  -86.25  45.00-120.00   58
  16  ω    -57.00 -28.00   0.50   15.00    --  -86.25  61.00  90.00   58
  17  ω    -53.00 -28.00   0.50   15.00    --  -86.25  61.00-180.00   50
  18  ω    -51.00 -14.00   0.50   15.00    --  -86.25  45.00  90.00   74
  19  ω    -51.00 -18.00   0.50   15.00    --  -86.25  45.00   0.00   66
  20  ω    -51.00 -15.00   0.50   15.00    --  -86.25  45.00  30.00   72
  21  ω     97.00 178.00   0.50   15.00    --  107.11  15.00 120.00  162
  22  ω     82.00 113.00   0.50   15.00    --  107.11-125.00 120.00   62
  23  ω     96.00 157.00   0.50   15.00    --  107.11  30.00 -60.00  122
  24  ω     35.00 117.00   0.50   15.00    --  107.11-125.00-120.00  164
  25  ω     37.00  86.00   0.50   15.00    --  107.11 -77.00-120.00   98
  26  ω    141.00 178.00   0.50   15.00    --  107.11  45.00   0.00   74
  27  ω     35.00  99.00   0.50   15.00    --  107.11 -94.00 -30.00  128
  28  ω     81.00 107.00   0.50   15.00    --  107.11 -94.00   0.00   52
  29  ω     37.00  69.00   0.50   15.00    --  107.11 -94.00   0.00   64
  30  ω    102.00 128.00   0.50   15.00    --  107.11  45.00   0.00   52
  31  ω    131.00 174.00   0.50   15.00    --  107.11  77.00 150.00   86
  32  ω     52.00  77.00   0.50   15.00    --  107.11-125.00 120.00   50
  33  ω     43.00  72.00   0.50   15.00    --  107.11 -77.00-150.00   58
  34  ω     92.00 154.00   0.50   15.00    --  107.11 125.00 -60.00  124
  35  ω     87.00 113.00   0.50   15.00    --  107.11  77.00 150.00   52
  36  ω     47.00  73.00   0.50   15.00    --  107.11-125.00 -90.00   52
  37  ω     35.00  60.00   0.50   15.00    --  107.11 -77.00 -30.00   50
  38  ω    100.00 126.00   0.50   15.00    --  107.11  45.00 -60.00   52
  39  ω    113.00 174.00   0.50   15.00    --  107.11  61.00  30.00  122
  40  ω     35.00  94.00   0.50   15.00    --  107.11 -77.00  30.00  118
  41  ω    123.00 178.00   0.50   15.00    --  107.11  15.00  60.00  110
  42  ω    149.00 176.00   0.50   15.00    --  107.11  45.00 -60.00   54
  43  ω     37.00  63.00   0.50   15.00    --  107.11 -61.00 120.00   52
  44  ω     75.00 102.00   0.50   15.00    --  107.11 -77.00 -30.00   54
  45  ω     98.00 123.00   0.50   15.00    --  107.11-133.00 153.67   50
  46  ω     87.00 116.00   0.50   15.00    --  107.11-125.00 -90.00   58
  47  ω     65.00  98.00   0.50   15.00    --  107.11 -94.00  90.00   66
  48  ω     40.00  82.00   0.50   15.00    --  107.11-133.00 153.67   84
  49  ω     66.00  92.00   0.50   15.00    --  107.11 -77.00 -90.00   52
  50  ω     35.00 116.00   0.50   15.00    --  107.11-125.00 -30.00  162

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix 6000'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            21683
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.1804
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.522
_diffrn_reflns_theta_max         77.288
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3488
_reflns_number_gt                2927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1647P)²+0.8002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3488
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2872
_refine_ls_wR_factor_gt          0.2730
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.2998(4) 0.3833(3) 0.62994(14) 0.0590(7) Uani 1 1 d . . . . .
C2_1 C 0.3948(6) 0.2574(4) 0.6308(2) 0.0754(11) Uani 1 1 d . . . . .
H2A_1 H 0.424130 0.239236 0.585490 0.091 Uiso 1 1 calc R U . . .
H2AB_1 H 0.495428 0.261830 0.664010 0.091 Uiso 1 1 calc R U . . .
C3_1 C 0.2834(9) 0.1559(5) 0.6504(4) 0.109(2) Uani 1 1 d . . . . .
H3A_1 H 0.296782 0.075370 0.625548 0.131 Uiso 1 1 calc R U . . .
H3AB_1 H 0.308517 0.138122 0.699574 0.131 Uiso 1 1 calc R U . . .
C4_1 C 0.1155(7) 0.2039(5) 0.6333(3) 0.0866(14) Uani 1 1 d . . . . .
H4A_1 H 0.059708 0.200655 0.673684 0.104 Uiso 1 1 calc R U . . .
H4AB_1 H 0.054224 0.150228 0.597396 0.104 Uiso 1 1 calc R U . . .
C5_1 C 0.1242(6) 0.3424(4) 0.6088(3) 0.0761(12) Uani 1 1 d . . . . .
H5A_1 H 0.094129 0.347152 0.559019 0.091 Uiso 1 1 calc R U . . .
H5AB_1 H 0.050017 0.398123 0.630104 0.091 Uiso 1 1 calc R U . . .
C6_1 C 0.3552(5) 0.4775(3) 0.57982(16) 0.0596(8) Uani 1 1 d . . . . .
H6A_1 H 0.342339 0.436337 0.534675 0.072 Uiso 1 1 calc R U . . .
H6AB_1 H 0.472180 0.494998 0.593653 0.072 Uiso 1 1 calc R U . . .
C7_1 C 0.2641(6) 0.6055(4) 0.57355(19) 0.0655(10) Uani 1 1 d . . . . .
H7A_1 H 0.282982 0.651321 0.617431 0.079 Uiso 1 1 calc R U . . .
H7AB_1 H 0.146138 0.589603 0.561757 0.079 Uiso 1 1 calc R U . . .
C8_1 C 0.3231(7) 0.6887(4) 0.5184(2) 0.0749(11) Uani 1 1 d . . . . .
H8A_1 H 0.442780 0.696348 0.528042 0.090 Uiso 1 1 calc R U . . .
H8AB_1 H 0.294992 0.645678 0.474065 0.090 Uiso 1 1 calc R U . . .
C9_1 C 0.2485(8) 0.8229(5) 0.5144(3) 0.0952(17) Uani 1 1 d . . . . .
H9A_1 H 0.292608 0.873145 0.479911 0.143 Uiso 1 1 calc R U . . .
H9B_1 H 0.274596 0.865489 0.558420 0.143 Uiso 1 1 calc R U . . .
H9C_1 H 0.130477 0.816137 0.502309 0.143 Uiso 1 1 calc R U . . .
C10_1 C 0.3249(7) 0.4405(5) 0.70015(19) 0.0824(13) Uani 1 1 d . . . . .
H10A_1 H 0.246863 0.510152 0.702333 0.124 Uiso 1 1 calc R U . . .
H10B_1 H 0.435478 0.474329 0.710509 0.124 Uiso 1 1 calc R U . . .
H10C_1 H 0.308537 0.373996 0.733170 0.124 Uiso 1 1 calc R U . . .
N1_2 N 0.6568(5) 0.6800(3) 0.67151(17) 0.0647(9) Uani 1 1 d . . . . .
S2_2 S 0.62903(14) 0.81113(9) 0.71051(5) 0.0650(4) Uani 1 1 d . . . . .
C3_2 C 0.7089(6) 0.9215(4) 0.6503(2) 0.0721(11) Uani 1 1 d . . . . .
C4_2 C 0.8329(6) 0.8445(4) 0.6162(2) 0.0707(11) Uani 1 1 d . . . . .
S5_2 S 0.82660(13) 0.67488(8) 0.64463(5) 0.0633(4) Uani 1 1 d . . . . .
O6_2 O 0.4580(5) 0.8334(4) 0.70698(19) 0.0887(10) Uani 1 1 d . . . . .
O7_2 O 0.7303(5) 0.8295(3) 0.77443(16) 0.0878(10) Uani 1 1 d . . . . .
F8_2 F 0.5861(5) 0.9577(5) 0.6024(2) 0.1414(18) Uani 1 1 d . . . . .
F9_2 F 0.7760(7) 1.0252(3) 0.6806(2) 0.1433(18) Uani 1 1 d . . . . .
F10_2 F 0.7991(8) 0.8505(4) 0.54945(15) 0.149(2) Uani 1 1 d . . . . .
F11_2 F 0.9825(5) 0.8938(4) 0.6350(3) 0.1386(16) Uani 1 1 d . . . . .
O12_2 O 0.8134(5) 0.5934(3) 0.58554(17) 0.0875(10) Uani 1 1 d . . . . .
O13_2 O 0.9663(5) 0.6578(4) 0.69465(18) 0.0914(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 C10_1 1.494(5) . ?
N1_1 C5_1 1.506(6) . ?
N1_1 C6_1 1.507(4) . ?
N1_1 C2_1 1.515(5) . ?
C2_1 C3_1 1.483(8) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2AB_1 0.9800 . ?
C3_1 C4_1 1.462(8) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3AB_1 0.9800 . ?
C4_1 C5_1 1.513(6) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4AB_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5AB_1 0.9800 . ?
C6_1 C7_1 1.515(5) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6AB_1 0.9800 . ?
C7_1 C8_1 1.524(5) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7AB_1 0.9800 . ?
C8_1 C9_1 1.511(7) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8AB_1 0.9800 . ?
C9_1 H9A_1 0.9700 . ?
C9_1 H9B_1 0.9700 . ?
C9_1 H9C_1 0.9700 . ?
C10_1 H10A_1 0.9700 . ?
C10_1 H10B_1 0.9700 . ?
C10_1 H10C_1 0.9700 . ?
N1_2 S5_2 1.572(4) . ?
N1_2 S2_2 1.590(3) . ?
S2_2 O7_2 1.420(3) . ?
S2_2 O6_2 1.421(4) . ?
S2_2 C3_2 1.840(4) . ?
C3_2 F9_2 1.308(5) . ?
C3_2 F8_2 1.332(6) . ?
C3_2 C4_2 1.529(6) . ?
C4_2 F10_2 1.310(5) . ?
C4_2 F11_2 1.335(6) . ?
C4_2 S5_2 1.840(4) . ?
S5_2 O13_2 1.413(4) . ?
S5_2 O12_2 1.431(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10_1 N1_1 C5_1 111.2(4) . . ?
C10_1 N1_1 C6_1 110.1(3) . . ?
C5_1 N1_1 C6_1 111.8(3) . . ?
C10_1 N1_1 C2_1 109.2(3) . . ?
C5_1 N1_1 C2_1 103.7(3) . . ?
C6_1 N1_1 C2_1 110.6(3) . . ?
C3_1 C2_1 N1_1 105.5(4) . . ?
C3_1 C2_1 H2A_1 110.6 . . ?
N1_1 C2_1 H2A_1 110.6 . . ?
C3_1 C2_1 H2AB_1 110.6 . . ?
N1_1 C2_1 H2AB_1 110.6 . . ?
H2A_1 C2_1 H2AB_1 108.8 . . ?
C4_1 C3_1 C2_1 107.6(4) . . ?
C4_1 C3_1 H3A_1 110.2 . . ?
C2_1 C3_1 H3A_1 110.2 . . ?
C4_1 C3_1 H3AB_1 110.2 . . ?
C2_1 C3_1 H3AB_1 110.2 . . ?
H3A_1 C3_1 H3AB_1 108.5 . . ?
C3_1 C4_1 C5_1 107.8(4) . . ?
C3_1 C4_1 H4A_1 110.2 . . ?
C5_1 C4_1 H4A_1 110.2 . . ?
C3_1 C4_1 H4AB_1 110.2 . . ?
C5_1 C4_1 H4AB_1 110.2 . . ?
H4A_1 C4_1 H4AB_1 108.5 . . ?
N1_1 C5_1 C4_1 105.4(4) . . ?
N1_1 C5_1 H5A_1 110.7 . . ?
C4_1 C5_1 H5A_1 110.7 . . ?
N1_1 C5_1 H5AB_1 110.7 . . ?
C4_1 C5_1 H5AB_1 110.7 . . ?
H5A_1 C5_1 H5AB_1 108.8 . . ?
N1_1 C6_1 C7_1 114.8(3) . . ?
N1_1 C6_1 H6A_1 108.6 . . ?
C7_1 C6_1 H6A_1 108.6 . . ?
N1_1 C6_1 H6AB_1 108.6 . . ?
C7_1 C6_1 H6AB_1 108.6 . . ?
H6A_1 C6_1 H6AB_1 107.5 . . ?
C6_1 C7_1 C8_1 110.0(4) . . ?
C6_1 C7_1 H7A_1 109.7 . . ?
C8_1 C7_1 H7A_1 109.7 . . ?
C6_1 C7_1 H7AB_1 109.7 . . ?
C8_1 C7_1 H7AB_1 109.7 . . ?
H7A_1 C7_1 H7AB_1 108.2 . . ?
C9_1 C8_1 C7_1 112.5(4) . . ?
C9_1 C8_1 H8A_1 109.1 . . ?
C7_1 C8_1 H8A_1 109.1 . . ?
C9_1 C8_1 H8AB_1 109.1 . . ?
C7_1 C8_1 H8AB_1 109.1 . . ?
H8A_1 C8_1 H8AB_1 107.8 . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N1_1 C10_1 H10A_1 109.5 . . ?
N1_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
N1_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
S5_2 N1_2 S2_2 113.2(2) . . ?
O7_2 S2_2 O6_2 118.0(2) . . ?
O7_2 S2_2 N1_2 115.9(2) . . ?
O6_2 S2_2 N1_2 109.1(2) . . ?
O7_2 S2_2 C3_2 105.9(2) . . ?
O6_2 S2_2 C3_2 108.5(2) . . ?
N1_2 S2_2 C3_2 96.89(17) . . ?
F9_2 C3_2 F8_2 108.8(5) . . ?
F9_2 C3_2 C4_2 111.2(4) . . ?
F8_2 C3_2 C4_2 108.7(4) . . ?
F9_2 C3_2 S2_2 112.1(3) . . ?
F8_2 C3_2 S2_2 109.0(3) . . ?
C4_2 C3_2 S2_2 107.0(3) . . ?
F10_2 C4_2 F11_2 108.1(5) . . ?
F10_2 C4_2 C3_2 111.3(4) . . ?
F11_2 C4_2 C3_2 109.4(4) . . ?
F10_2 C4_2 S5_2 110.0(3) . . ?
F11_2 C4_2 S5_2 110.2(4) . . ?
C3_2 C4_2 S5_2 107.9(3) . . ?
O13_2 S5_2 O12_2 116.9(2) . . ?
O13_2 S5_2 N1_2 116.2(2) . . ?
O12_2 S5_2 N1_2 109.5(2) . . ?
O13_2 S5_2 C4_2 106.0(2) . . ?
O12_2 S5_2 C4_2 108.1(2) . . ?
N1_2 S5_2 C4_2 97.95(19) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_01_LuZa139_1_twin1_hklf4_b
_database_code_depnum_ccdc_archive 'CCDC 2222993'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_01_LuZa139_1_twin1_hklf4_b 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        195 Report
RESPONSE: The structure was solved as two component twin with twin ratios of component 1 73.7% and component 2 26.3%. 
          However only non-overlapping reflections of component 1 were taken into account for structure solution and refinement.
          This was done because the structure is an inversion twin, which requires a twin basf refinement which, can not be combined with
          a basf hklf 5 refinement.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Ag F4 N2 O8 S4, C8 H15 N2'
_chemical_formula_sum            'C10 H15 Ag F4 N4 O8 S4'
_chemical_formula_weight         631.37

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'
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'
F F 0.0727 0.0534 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.66760(10)
_cell_length_b                   16.1685(2)
_cell_length_c                   11.19100(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4150(10)
_cell_angle_gamma                90
_cell_volume                     1014.46(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21007
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      77.1250

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    12.638
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.47655
_exptl_absorpt_correction_T_max  0.52060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.410
_oxdiff_exptl_absorpt_empirical_full_max 1.771
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.9(6)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30101
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         7.903
_diffrn_reflns_theta_max         77.517
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             3859
_reflns_number_gt                3780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.882
_reflns_Friedel_fraction_full    0.892

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+1.6121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.442(12)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3859
_refine_ls_number_parameters     283
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.1210(15) 0.3617(5) 0.6441(9) 0.0305(18) Uani 1 1 d . . . . .
H1_1 H -0.020100 0.391381 0.614251 0.037 Uiso 1 1 calc R U . . .
N1_1 N 0.2043(12) 0.3494(5) 0.7608(7) 0.0280(14) Uani 1 1 d . . . . .
C2_1 C 0.4086(17) 0.3039(6) 0.7672(10) 0.0322(19) Uani 1 1 d . . . . .
H2_1 H 0.505526 0.285871 0.838996 0.039 Uiso 1 1 calc R U . . .
N2_1 N 0.2646(12) 0.3264(4) 0.5770(7) 0.0289(16) Uani 1 1 d . . . . .
C3_1 C 0.4479(14) 0.2890(5) 0.6528(9) 0.0287(17) Uani 1 1 d . . . . .
H3_1 H 0.576874 0.258650 0.629067 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.0992(18) 0.3822(7) 0.8632(10) 0.039(2) Uani 1 1 d . . . . .
H4A_1 H -0.052415 0.409483 0.833420 0.059 Uiso 1 1 calc R U . . .
H4B_1 H 0.208806 0.422294 0.907372 0.059 Uiso 1 1 calc R U . . .
H4C_1 H 0.070970 0.336749 0.917302 0.059 Uiso 1 1 calc R U . . .
C5_1 C 0.2314(15) 0.3260(6) 0.4447(9) 0.0326(19) Uani 1 1 d . . . . .
H5A_1 H 0.104836 0.366112 0.414359 0.039 Uiso 1 1 calc R U . . .
H5AB_1 H 0.176154 0.270400 0.415775 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.4550(16) 0.3473(6) 0.3925(9) 0.0321(18) Uani 1 1 d . . . . .
H6A_1 H 0.578712 0.305197 0.418406 0.039 Uiso 1 1 calc R U . . .
H6AB_1 H 0.515965 0.401435 0.424953 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.4125(19) 0.3515(7) 0.2550(9) 0.040(2) Uani 1 1 d . . . . .
H7A_1 H 0.342123 0.298492 0.222872 0.048 Uiso 1 1 calc R U . . .
H7AB_1 H 0.295479 0.395821 0.229403 0.048 Uiso 1 1 calc R U . . .
C8_1 C 0.636(2) 0.3679(7) 0.2008(10) 0.048(3) Uani 1 1 d . . . . .
H8A_1 H 0.594982 0.376561 0.113564 0.071 Uiso 1 1 calc R U . . .
H8B_1 H 0.743865 0.320313 0.215604 0.071 Uiso 1 1 calc R U . . .
H8C_1 H 0.715602 0.417343 0.237943 0.071 Uiso 1 1 calc R U . . .
Ag1_2 Ag 0.62803(8) 0.58908(4) 0.30988(4) 0.02299(17) Uani 1 1 d . . . . .
F1_2 F 0.2247(7) 0.5300(3) 0.7161(4) 0.0212(9) Uani 1 1 d . . . . .
C1_2 C 0.3157(11) 0.5911(6) 0.6594(6) 0.0201(12) Uani 1 1 d . . . . .
O1_2 O 0.0476(10) 0.5311(4) 0.4562(5) 0.0262(12) Uani 1 1 d . . . . .
S1_2 S 0.2036(3) 0.59856(13) 0.49595(14) 0.0205(4) Uani 1 1 d . . . . .
N2_2 N 0.7851(11) 0.5969(6) 0.1464(5) 0.0239(14) Uani 1 1 d . . . . .
S2_2 S 0.6074(3) 0.56573(11) 0.61212(15) 0.0179(4) Uani 1 1 d . . . . .
F2_2 F 0.3125(8) 0.6611(3) 0.7195(4) 0.0248(9) Uani 1 1 d . . . . .
C2_2 C 0.9499(14) 0.6355(5) -0.0287(7) 0.0230(14) Uani 1 1 d . . . . .
O2_2 O 0.1205(10) 0.6805(4) 0.4606(6) 0.0299(13) Uani 1 1 d . . . . .
S3_2 S 1.0557(3) 0.62282(13) 0.13465(16) 0.0222(4) Uani 1 1 d . . . . .
F3_2 F 1.0394(7) 0.5818(4) -0.0983(4) 0.0291(10) Uani 1 1 d . . . . .
O3_2 O 0.6641(10) 0.4809(4) 0.6357(5) 0.0245(11) Uani 1 1 d . . . . .
S4_2 S 0.6538(3) 0.60636(11) 0.00811(15) 0.0210(4) Uani 1 1 d . . . . .
F4_2 F 0.9670(9) 0.7122(3) -0.0699(5) 0.0317(11) Uani 1 1 d . . . . .
O5_2 O 1.1268(11) 0.7004(5) 0.1903(6) 0.0361(15) Uani 1 1 d . . . . .
O7_2 O 0.5789(10) 0.5298(4) -0.0482(6) 0.0297(13) Uani 1 1 d . . . . .
O6_2 O 1.2206(11) 0.5556(5) 0.1607(6) 0.0358(15) Uani 1 1 d . . . . .
O8_2 O 0.4873(9) 0.6742(4) -0.0071(5) 0.0272(12) Uani 1 1 d . . . . .
O4_2 O 0.7871(9) 0.6256(4) 0.6524(5) 0.0254(12) Uani 1 1 d . . . . .
N1_2 N 0.4769(10) 0.5834(6) 0.4745(5) 0.0215(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 N2_1 1.316(12) . ?
C1_1 N1_1 1.337(12) . ?
C1_1 H1_1 0.9500 . ?
N1_1 C2_1 1.365(12) . ?
N1_1 C4_1 1.466(13) . ?
C2_1 C3_1 1.354(14) . ?
C2_1 H2_1 0.9500 . ?
N2_1 C3_1 1.380(11) . ?
N2_1 C5_1 1.465(13) . ?
C3_1 H3_1 0.9500 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 C6_1 1.512(14) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 C7_1 1.524(14) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6AB_1 0.9900 . ?
C7_1 C8_1 1.507(17) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
Ag1_2 N1_2 2.144(6) . ?
Ag1_2 N2_2 2.153(6) . ?
F1_2 C1_2 1.319(10) . ?
C1_2 F2_2 1.319(10) . ?
C1_2 S1_2 1.851(7) . ?
C1_2 S2_2 1.854(7) . ?
O1_2 S1_2 1.433(6) . ?
S1_2 O2_2 1.442(6) . ?
S1_2 N1_2 1.621(6) . ?
S1_2 S2_2 2.518(2) . ?
N2_2 S3_2 1.614(6) . ?
N2_2 S4_2 1.623(6) . ?
S2_2 O3_2 1.425(6) . ?
S2_2 O4_2 1.430(6) . ?
S2_2 N1_2 1.633(6) . ?
C2_2 F3_2 1.317(9) . ?
C2_2 F4_2 1.331(10) . ?
C2_2 S4_2 1.847(8) . ?
C2_2 S3_2 1.850(8) . ?
S3_2 O5_2 1.432(7) . ?
S3_2 O6_2 1.435(7) . ?
S3_2 S4_2 2.514(2) . ?
S4_2 O7_2 1.425(6) . ?
S4_2 O8_2 1.441(6) . ?

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_1 C1_1 N1_1 109.4(8) . . ?
N2_1 C1_1 H1_1 125.3 . . ?
N1_1 C1_1 H1_1 125.3 . . ?
C1_1 N1_1 C2_1 107.9(8) . . ?
C1_1 N1_1 C4_1 125.7(8) . . ?
C2_1 N1_1 C4_1 126.3(9) . . ?
C3_1 C2_1 N1_1 107.6(8) . . ?
C3_1 C2_1 H2_1 126.2 . . ?
N1_1 C2_1 H2_1 126.2 . . ?
C1_1 N2_1 C3_1 108.2(8) . . ?
C1_1 N2_1 C5_1 125.5(7) . . ?
C3_1 N2_1 C5_1 126.3(7) . . ?
C2_1 C3_1 N2_1 106.9(8) . . ?
C2_1 C3_1 H3_1 126.6 . . ?
N2_1 C3_1 H3_1 126.6 . . ?
N1_1 C4_1 H4A_1 109.5 . . ?
N1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N2_1 C5_1 C6_1 113.5(7) . . ?
N2_1 C5_1 H5A_1 108.9 . . ?
C6_1 C5_1 H5A_1 108.9 . . ?
N2_1 C5_1 H5AB_1 108.9 . . ?
C6_1 C5_1 H5AB_1 108.9 . . ?
H5A_1 C5_1 H5AB_1 107.7 . . ?
C5_1 C6_1 C7_1 112.5(8) . . ?
C5_1 C6_1 H6A_1 109.1 . . ?
C7_1 C6_1 H6A_1 109.1 . . ?
C5_1 C6_1 H6AB_1 109.1 . . ?
C7_1 C6_1 H6AB_1 109.1 . . ?
H6A_1 C6_1 H6AB_1 107.8 . . ?
C8_1 C7_1 C6_1 113.3(9) . . ?
C8_1 C7_1 H7A_1 108.9 . . ?
C6_1 C7_1 H7A_1 108.9 . . ?
C8_1 C7_1 H7AB_1 108.9 . . ?
C6_1 C7_1 H7AB_1 108.9 . . ?
H7A_1 C7_1 H7AB_1 107.7 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N1_2 Ag1_2 N2_2 178.7(3) . . ?
F1_2 C1_2 F2_2 111.3(5) . . ?
F1_2 C1_2 S1_2 115.0(5) . . ?
F2_2 C1_2 S1_2 114.8(6) . . ?
F1_2 C1_2 S2_2 113.6(6) . . ?
F2_2 C1_2 S2_2 114.5(5) . . ?
S1_2 C1_2 S2_2 85.6(3) . . ?
O1_2 S1_2 O2_2 116.9(4) . . ?
O1_2 S1_2 N1_2 113.5(4) . . ?
O2_2 S1_2 N1_2 112.3(4) . . ?
O1_2 S1_2 C1_2 111.3(4) . . ?
O2_2 S1_2 C1_2 112.5(4) . . ?
N1_2 S1_2 C1_2 86.5(3) . . ?
O1_2 S1_2 S2_2 118.2(3) . . ?
O2_2 S1_2 S2_2 124.8(3) . . ?
N1_2 S1_2 S2_2 39.5(2) . . ?
C1_2 S1_2 S2_2 47.2(2) . . ?
S3_2 N2_2 S4_2 101.9(4) . . ?
S3_2 N2_2 Ag1_2 126.9(3) . . ?
S4_2 N2_2 Ag1_2 128.8(3) . . ?
O3_2 S2_2 O4_2 117.6(4) . . ?
O3_2 S2_2 N1_2 113.7(4) . . ?
O4_2 S2_2 N1_2 112.5(4) . . ?
O3_2 S2_2 C1_2 110.3(4) . . ?
O4_2 S2_2 C1_2 112.6(4) . . ?
N1_2 S2_2 C1_2 86.1(3) . . ?
O3_2 S2_2 S1_2 117.5(3) . . ?
O4_2 S2_2 S1_2 124.9(3) . . ?
N1_2 S2_2 S1_2 39.1(2) . . ?
C1_2 S2_2 S1_2 47.1(2) . . ?
F3_2 C2_2 F4_2 110.8(6) . . ?
F3_2 C2_2 S4_2 113.9(6) . . ?
F4_2 C2_2 S4_2 115.4(6) . . ?
F3_2 C2_2 S3_2 114.5(6) . . ?
F4_2 C2_2 S3_2 114.6(6) . . ?
S4_2 C2_2 S3_2 85.7(3) . . ?
O5_2 S3_2 O6_2 116.3(4) . . ?
O5_2 S3_2 N2_2 113.7(4) . . ?
O6_2 S3_2 N2_2 112.7(4) . . ?
O5_2 S3_2 C2_2 111.2(4) . . ?
O6_2 S3_2 C2_2 113.1(4) . . ?
N2_2 S3_2 C2_2 86.2(3) . . ?
O5_2 S3_2 S4_2 120.8(3) . . ?
O6_2 S3_2 S4_2 122.9(3) . . ?
N2_2 S3_2 S4_2 39.2(2) . . ?
C2_2 S3_2 S4_2 47.1(2) . . ?
O7_2 S4_2 O8_2 117.5(3) . . ?
O7_2 S4_2 N2_2 113.9(4) . . ?
O8_2 S4_2 N2_2 112.7(4) . . ?
O7_2 S4_2 C2_2 110.1(4) . . ?
O8_2 S4_2 C2_2 112.3(4) . . ?
N2_2 S4_2 C2_2 86.1(3) . . ?
O7_2 S4_2 S3_2 121.8(3) . . ?
O8_2 S4_2 S3_2 120.6(3) . . ?
N2_2 S4_2 S3_2 38.9(2) . . ?
C2_2 S4_2 S3_2 47.2(2) . . ?
S1_2 N1_2 S2_2 101.4(3) . . ?
S1_2 N1_2 Ag1_2 129.2(3) . . ?
S2_2 N1_2 Ag1_2 129.4(3) . . ?

_refine_diff_density_max         1.285
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_test1_a
_database_code_depnum_ccdc_archive 'CCDC 2222989'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H15 N2, C F2 N O4 S2'
_chemical_formula_sum            'C9 H15 F2 N3 O4 S2'
_chemical_formula_weight         331.36

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.97620(10)
_cell_length_b                   18.01580(10)
_cell_length_c                   35.4048(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5725.43(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49447
_cell_measurement_theta_min      2.4720
_cell_measurement_theta_max      79.7310

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    3.770
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            81088
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         80.201
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6246
_reflns_number_gt                5822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
One of the anion is completely disordered and was restrained with SIMU (0.008) and RIGU (0.004).
The butylgroups of the BMIM cation are also disordered and were restrained with SIMU (0.008) and RIGU (0.004).
One reflection (0 0 16) was omitted. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+3.3006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6246
_refine_ls_number_parameters     532
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.79410(17) 0.57170(9) 0.37850(4) 0.0309(3) Uani 1 1 d . . . . .
S2_1 S 0.70751(5) 0.51315(2) 0.40446(2) 0.02784(13) Uani 1 1 d . . . . .
O3_1 O 0.55229(16) 0.50574(9) 0.39539(4) 0.0411(3) Uani 1 1 d . . . . .
O4_1 O 0.74488(17) 0.51990(8) 0.44376(4) 0.0374(3) Uani 1 1 d . . . . .
C5_1 C 0.8197(2) 0.43975(11) 0.38177(5) 0.0315(4) Uani 1 1 d . . . . .
F6_1 F 0.92022(14) 0.40913(7) 0.40476(3) 0.0420(3) Uani 1 1 d . . . . .
F7_1 F 0.74689(16) 0.38677(7) 0.36360(4) 0.0453(3) Uani 1 1 d . . . . .
S8_1 S 0.89224(5) 0.51739(3) 0.35264(2) 0.03200(14) Uani 1 1 d . . . . .
O9_1 O 0.8399(2) 0.51178(9) 0.31440(4) 0.0473(4) Uani 1 1 d . . . . .
O10_1 O 1.04881(17) 0.52830(10) 0.35806(5) 0.0484(4) Uani 1 1 d . . . . .
N1_2 N 1.206(2) 0.1830(11) 0.3754(4) 0.0288(15) Uani 0.43(2) 1 d . U P A 1
S2_2 S 1.1173(10) 0.2544(5) 0.4024(3) 0.0300(9) Uani 0.43(2) 1 d . U P A 1
O3_2 O 1.1898(15) 0.2712(8) 0.4376(4) 0.0433(18) Uani 0.43(2) 1 d . U P A 1
O4_2 O 0.9609(16) 0.2436(7) 0.4016(4) 0.042(2) Uani 0.43(2) 1 d . U P A 1
C5_2 C 1.1872(19) 0.3111(9) 0.3630(5) 0.0300(15) Uani 0.43(2) 1 d . U P A 1
F6_2 F 1.079(2) 0.3495(13) 0.3428(6) 0.034(2) Uani 0.43(2) 1 d . U P A 1
F7_2 F 1.2669(19) 0.3644(8) 0.3818(5) 0.040(2) Uani 0.43(2) 1 d . U P A 1
S8_2 S 1.2801(13) 0.2375(7) 0.3441(3) 0.0278(10) Uani 0.43(2) 1 d . U P A 1
O9_2 O 1.226(2) 0.2219(12) 0.3064(5) 0.0329(19) Uani 0.43(2) 1 d . U P A 1
O10_2 O 1.438(2) 0.2500(11) 0.3484(4) 0.039(2) Uani 0.43(2) 1 d . U P A 1
N1_12 N 1.203(2) 0.1901(8) 0.3808(4) 0.0343(15) Uani 0.57(2) 1 d . U P A 2
S2_12 S 1.1033(8) 0.2438(4) 0.3984(2) 0.0333(8) Uani 0.57(2) 1 d . U P A 2
O3_12 O 1.1464(14) 0.2616(7) 0.4360(3) 0.0504(16) Uani 0.57(2) 1 d . U P A 2
O4_12 O 0.9459(13) 0.2308(6) 0.3928(3) 0.0460(16) Uani 0.57(2) 1 d . U P A 2
C5_12 C 1.1744(13) 0.3193(6) 0.3664(3) 0.0270(11) Uani 0.57(2) 1 d . U P A 2
F6_12 F 1.077(2) 0.3374(10) 0.3404(5) 0.041(2) Uani 0.57(2) 1 d . U P A 2
F7_12 F 1.2532(12) 0.3775(6) 0.3767(3) 0.0333(12) Uani 0.57(2) 1 d . U P A 2
S8_12 S 1.2900(10) 0.2350(6) 0.3490(3) 0.0301(9) Uani 0.57(2) 1 d . U P A 2
O9_12 O 1.2479(18) 0.2153(10) 0.3117(4) 0.045(2) Uani 0.57(2) 1 d . U P A 2
O10_12 O 1.4462(15) 0.2401(8) 0.3567(4) 0.0407(16) Uani 0.57(2) 1 d . U P A 2
N1_3 N 0.86829(17) 0.16229(8) 0.29972(4) 0.0282(3) Uani 1 1 d . . . . .
C2_3 C 0.95620(19) 0.11877(10) 0.32026(5) 0.0275(4) Uani 1 1 d . . . . .
H2_3 H 0.959946 0.117383 0.347063 0.033 Uiso 1 1 calc R U . . .
N3_3 N 1.03795(16) 0.07755(8) 0.29708(4) 0.0256(3) Uani 1 1 d . . . . .
C4_3 C 1.0017(2) 0.09566(10) 0.26042(5) 0.0291(4) Uani 1 1 d . . . . .
H4_3 H 1.043601 0.075044 0.238119 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.8948(2) 0.14854(10) 0.26231(5) 0.0297(4) Uani 1 1 d . . . . .
H5_3 H 0.846995 0.171817 0.241509 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.7587(3) 0.21469(12) 0.31499(7) 0.0419(5) Uani 1 1 d . . . . .
H6A_3 H 0.750355 0.207739 0.342361 0.063 Uiso 1 1 calc R U . . .
H6B_3 H 0.661614 0.205756 0.303170 0.063 Uiso 1 1 calc R U . . .
H6C_3 H 0.790885 0.265595 0.309637 0.063 Uiso 1 1 calc R U . . .
C1_4 C 1.1562(14) 0.0315(8) 0.3110(3) 0.0252(13) Uani 0.62(4) 1 d . U P B 1
H1A_4 H 1.134264 0.015882 0.337253 0.030 Uiso 0.62(4) 1 calc R U P B 1
H1B_4 H 1.250931 0.059639 0.311090 0.030 Uiso 0.62(4) 1 calc R U P B 1
C2_4 C 1.1704(13) -0.0365(8) 0.2856(4) 0.0275(14) Uani 0.62(4) 1 d . U P B 1
H2A_4 H 1.257780 -0.065948 0.293813 0.033 Uiso 0.62(4) 1 calc R U P B 1
H2B_4 H 1.188800 -0.019907 0.259388 0.033 Uiso 0.62(4) 1 calc R U P B 1
C3_4 C 1.0319(17) -0.0866(8) 0.2861(4) 0.0355(16) Uani 0.62(4) 1 d . U P B 1
H3A_4 H 0.942252 -0.056459 0.280684 0.043 Uiso 0.62(4) 1 calc R U P B 1
H3B_4 H 1.020078 -0.108709 0.311544 0.043 Uiso 0.62(4) 1 calc R U P B 1
C4_4 C 1.0458(19) -0.1489(8) 0.2566(5) 0.050(2) Uani 0.62(4) 1 d . U P B 1
H4A_4 H 1.046205 -0.127262 0.231163 0.076 Uiso 0.62(4) 1 calc R U P B 1
H4B_4 H 0.961163 -0.182962 0.259001 0.076 Uiso 0.62(4) 1 calc R U P B 1
H4C_4 H 1.138813 -0.176228 0.260677 0.076 Uiso 0.62(4) 1 calc R U P B 1
C1_14 C 1.155(2) 0.0158(11) 0.3072(6) 0.026(2) Uani 0.38(4) 1 d . U P B 2
H1A_14 H 1.255759 0.038135 0.306110 0.031 Uiso 0.38(4) 1 calc R U P B 2
H1B_14 H 1.137570 -0.000189 0.333554 0.031 Uiso 0.38(4) 1 calc R U P B 2
C2_14 C 1.154(2) -0.0507(11) 0.2829(6) 0.0269(18) Uani 0.38(4) 1 d . U P B 2
H2A_14 H 1.234825 -0.084047 0.291506 0.032 Uiso 0.38(4) 1 calc R U P B 2
H2B_14 H 1.178989 -0.034892 0.256844 0.032 Uiso 0.38(4) 1 calc R U P B 2
C3_14 C 1.012(3) -0.0949(13) 0.2813(6) 0.033(2) Uani 0.38(4) 1 d . U P B 2
H3A_14 H 0.993796 -0.117485 0.306388 0.039 Uiso 0.38(4) 1 calc R U P B 2
H3B_14 H 0.928157 -0.061062 0.275709 0.039 Uiso 0.38(4) 1 calc R U P B 2
C4_14 C 1.017(3) -0.1551(14) 0.2520(7) 0.047(3) Uani 0.38(4) 1 d . U P B 2
H4A_14 H 1.055181 -0.134815 0.228244 0.070 Uiso 0.38(4) 1 calc R U P B 2
H4B_14 H 0.916118 -0.174599 0.248000 0.070 Uiso 0.38(4) 1 calc R U P B 2
H4C_14 H 1.082177 -0.195242 0.260661 0.070 Uiso 0.38(4) 1 calc R U P B 2
N1_5 N 0.12715(18) 0.58169(10) 0.45463(5) 0.0344(4) Uani 1 1 d . . . . .
C2_5 C 0.0409(2) 0.62844(11) 0.43576(6) 0.0326(4) Uani 1 1 d . . . . .
H2_5 H 0.044519 0.637298 0.409321 0.039 Uiso 1 1 calc R U . . .
N3_5 N -0.05082(17) 0.66066(9) 0.45988(5) 0.0328(3) Uani 1 1 d . . . . .
C4_5 C -0.0220(2) 0.63376(12) 0.49555(6) 0.0379(4) Uani 1 1 d . . . . .
H4_5 H -0.071394 0.647592 0.518218 0.046 Uiso 1 1 calc R U . . .
C5_5 C 0.0894(2) 0.58413(12) 0.49221(6) 0.0385(4) Uani 1 1 d . . . . .
H5_5 H 0.133399 0.556177 0.512040 0.046 Uiso 1 1 calc R U . . .
C6_5 C 0.2430(3) 0.53454(15) 0.43758(7) 0.0539(6) Uani 1 1 d . . . . .
H6A_5 H 0.214206 0.482273 0.439929 0.081 Uiso 1 1 calc R U . . .
H6B_5 H 0.337837 0.542715 0.450641 0.081 Uiso 1 1 calc R U . . .
H6C_5 H 0.254044 0.547250 0.410810 0.081 Uiso 1 1 calc R U . . .
C1_6 C -0.1687(13) 0.7173(7) 0.4550(3) 0.0355(15) Uani 0.470(6) 1 d . U P C 1
H1A_6 H -0.196177 0.717541 0.427931 0.043 Uiso 0.470(6) 1 calc R U P C 1
H1B_6 H -0.257178 0.699689 0.469096 0.043 Uiso 0.470(6) 1 calc R U P C 1
C2_6 C -0.1449(6) 0.7884(3) 0.46526(19) 0.0410(11) Uani 0.470(6) 1 d . U P C 1
H2A_6 H -0.234646 0.802772 0.479790 0.049 Uiso 0.470(6) 1 calc R U P C 1
H2B_6 H -0.149455 0.817061 0.441426 0.049 Uiso 0.470(6) 1 calc R U P C 1
C3_6 C -0.0282(5) 0.8181(2) 0.48478(14) 0.0314(10) Uani 0.470(6) 1 d . U P C 1
H3A_6 H -0.033285 0.793895 0.509852 0.038 Uiso 0.470(6) 1 calc R U P C 1
H3B_6 H 0.061077 0.797098 0.472328 0.038 Uiso 0.470(6) 1 calc R U P C 1
C4_6 C 0.0094(10) 0.8879(5) 0.4924(2) 0.0482(17) Uani 0.470(6) 1 d . U P C 1
H4A_6 H -0.022331 0.920095 0.471614 0.072 Uiso 0.470(6) 1 calc R U P C 1
H4B_6 H 0.117761 0.891275 0.495417 0.072 Uiso 0.470(6) 1 calc R U P C 1
H4C_6 H -0.039342 0.903703 0.515829 0.072 Uiso 0.470(6) 1 calc R U P C 1
C1_16 C -0.1606(14) 0.7148(6) 0.4444(2) 0.0361(15) Uani 0.530(6) 1 d . U P C 2
H1A_16 H -0.182202 0.702761 0.417719 0.043 Uiso 0.530(6) 1 calc R U P C 2
H1B_16 H -0.254858 0.711491 0.458856 0.043 Uiso 0.530(6) 1 calc R U P C 2
C2_16 C -0.1004(5) 0.7908(2) 0.44710(14) 0.0330(9) Uani 0.530(6) 1 d . U P C 2
H2A_16 H -0.086217 0.803484 0.420134 0.040 Uiso 0.530(6) 1 calc R U P C 2
H2B_16 H -0.189772 0.819155 0.454857 0.040 Uiso 0.530(6) 1 calc R U P C 2
C3_16 C 0.0058(5) 0.8289(3) 0.46300(19) 0.0495(12) Uani 0.530(6) 1 d . U P C 2
H3A_16 H 0.083875 0.825323 0.443341 0.059 Uiso 0.530(6) 1 calc R U P C 2
H3B_16 H 0.038114 0.793519 0.482747 0.059 Uiso 0.530(6) 1 calc R U P C 2
C4_16 C 0.0440(8) 0.8941(4) 0.4795(2) 0.0419(13) Uani 0.530(6) 1 d . U P C 2
H4A_16 H -0.043130 0.926782 0.480394 0.063 Uiso 0.530(6) 1 calc R U P C 2
H4B_16 H 0.123138 0.917846 0.464726 0.063 Uiso 0.530(6) 1 calc R U P C 2
H4C_16 H 0.079686 0.884678 0.505184 0.063 Uiso 0.530(6) 1 calc R U P C 2


_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
N1_1 S2_1 1.6005(16) . ?
N1_1 S8_1 1.6036(16) . ?
S2_1 O3_1 1.4360(15) . ?
S2_1 O4_1 1.4364(14) . ?
S2_1 C5_1 1.8463(19) . ?
S2_1 S8_1 2.4742(6) . ?
C5_1 F7_1 1.324(2) . ?
C5_1 F6_1 1.334(2) . ?
C5_1 S8_1 1.856(2) . ?
S8_1 O10_1 1.4320(17) . ?
S8_1 O9_1 1.4364(16) . ?
N1_2 S8_2 1.62(2) . ?
N1_2 S2_2 1.79(2) . ?
S2_2 O4_2 1.418(15) . ?
S2_2 O3_2 1.439(14) . ?
S2_2 C5_2 1.838(19) . ?
S2_2 S8_2 2.547(15) . ?
C5_2 F7_2 1.37(2) . ?
C5_2 F6_2 1.39(3) . ?
C5_2 S8_2 1.70(2) . ?
S8_2 O10_2 1.44(2) . ?
S8_2 O9_2 1.446(19) . ?
N1_12 S2_12 1.455(17) . ?
N1_12 S8_12 1.591(16) . ?
S2_12 O3_12 1.425(11) . ?
S2_12 O4_12 1.446(12) . ?
S2_12 C5_12 1.881(15) . ?
S2_12 S8_12 2.426(12) . ?
C5_12 F6_12 1.31(2) . ?
C5_12 F7_12 1.317(15) . ?
C5_12 S8_12 1.939(14) . ?
S8_12 O9_12 1.421(15) . ?
S8_12 O10_12 1.431(16) . ?
N1_3 C2_3 1.329(2) . ?
N1_3 C5_3 1.368(2) . ?
N1_3 C6_3 1.467(2) . ?
C2_3 N3_3 1.328(2) . ?
C2_3 H2_3 0.9500 . ?
N3_3 C4_3 1.377(2) . ?
N3_3 C1_4 1.434(13) . ?
N3_3 C1_14 1.57(2) . ?
C4_3 C5_3 1.354(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C1_4 C2_4 1.526(8) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.536(9) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.540(13) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_14 C2_14 1.474(14) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1B_14 0.9900 . ?
C2_14 C3_14 1.504(17) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2B_14 0.9900 . ?
C3_14 C4_14 1.50(2) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3B_14 0.9900 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
N1_5 C2_5 1.325(2) . ?
N1_5 C5_5 1.374(3) . ?
N1_5 C6_5 1.472(3) . ?
C2_5 N3_5 1.321(3) . ?
C2_5 H2_5 0.9500 . ?
N3_5 C4_5 1.377(3) . ?
N3_5 C1_6 1.479(13) . ?
N3_5 C1_16 1.490(12) . ?
C4_5 C5_5 1.347(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C1_6 C2_6 1.350(13) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.364(6) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.329(10) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C1_16 C2_16 1.474(11) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 0.9900 . ?
C2_16 C3_16 1.303(6) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.355(9) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2_1 N1_1 S8_1 101.11(9) . . ?
O3_1 S2_1 O4_1 116.81(9) . . ?
O3_1 S2_1 N1_1 113.83(9) . . ?
O4_1 S2_1 N1_1 112.78(9) . . ?
O3_1 S2_1 C5_1 111.44(10) . . ?
O4_1 S2_1 C5_1 110.78(9) . . ?
N1_1 S2_1 C5_1 87.54(8) . . ?
O3_1 S2_1 S8_1 119.16(7) . . ?
O4_1 S2_1 S8_1 124.00(7) . . ?
N1_1 S2_1 S8_1 39.49(6) . . ?
C5_1 S2_1 S8_1 48.22(6) . . ?
F7_1 C5_1 F6_1 109.40(16) . . ?
F7_1 C5_1 S2_1 117.29(14) . . ?
F6_1 C5_1 S2_1 113.54(13) . . ?
F7_1 C5_1 S8_1 116.53(13) . . ?
F6_1 C5_1 S8_1 114.42(13) . . ?
S2_1 C5_1 S8_1 83.88(8) . . ?
O10_1 S8_1 O9_1 117.19(11) . . ?
O10_1 S8_1 N1_1 112.26(9) . . ?
O9_1 S8_1 N1_1 113.67(10) . . ?
O10_1 S8_1 C5_1 111.91(10) . . ?
O9_1 S8_1 C5_1 110.86(10) . . ?
N1_1 S8_1 C5_1 87.13(8) . . ?
O10_1 S8_1 S2_1 124.23(8) . . ?
O9_1 S8_1 S2_1 118.53(8) . . ?
N1_1 S8_1 S2_1 39.40(6) . . ?
C5_1 S8_1 S2_1 47.90(6) . . ?
S8_2 N1_2 S2_2 96.4(12) . . ?
O4_2 S2_2 O3_2 119.6(8) . . ?
O4_2 S2_2 N1_2 109.4(10) . . ?
O3_2 S2_2 N1_2 114.3(10) . . ?
O4_2 S2_2 C5_2 113.6(9) . . ?
O3_2 S2_2 C5_2 112.7(9) . . ?
N1_2 S2_2 C5_2 80.9(9) . . ?
O4_2 S2_2 S8_2 122.4(6) . . ?
O3_2 S2_2 S8_2 117.9(7) . . ?
N1_2 S2_2 S8_2 39.3(7) . . ?
C5_2 S2_2 S8_2 41.9(6) . . ?
F7_2 C5_2 F6_2 105.4(15) . . ?
F7_2 C5_2 S8_2 118.8(13) . . ?
F6_2 C5_2 S8_2 121.7(15) . . ?
F7_2 C5_2 S2_2 101.6(13) . . ?
F6_2 C5_2 S2_2 115.4(13) . . ?
S8_2 C5_2 S2_2 91.9(10) . . ?
O10_2 S8_2 O9_2 117.2(11) . . ?
O10_2 S8_2 N1_2 115.0(11) . . ?
O9_2 S8_2 N1_2 112.0(12) . . ?
O10_2 S8_2 C5_2 108.5(12) . . ?
O9_2 S8_2 C5_2 110.6(12) . . ?
N1_2 S8_2 C5_2 90.1(9) . . ?
O10_2 S8_2 S2_2 117.3(9) . . ?
O9_2 S8_2 S2_2 125.3(9) . . ?
N1_2 S8_2 S2_2 44.3(7) . . ?
C5_2 S8_2 S2_2 46.1(6) . . ?
S2_12 N1_12 S8_12 105.5(11) . . ?
O3_12 S2_12 O4_12 115.4(7) . . ?
O3_12 S2_12 N1_12 112.6(9) . . ?
O4_12 S2_12 N1_12 115.6(9) . . ?
O3_12 S2_12 C5_12 108.0(6) . . ?
O4_12 S2_12 C5_12 111.5(7) . . ?
N1_12 S2_12 C5_12 90.8(8) . . ?
O3_12 S2_12 S8_12 120.1(5) . . ?
O4_12 S2_12 S8_12 124.5(5) . . ?
N1_12 S2_12 S8_12 39.2(7) . . ?
C5_12 S2_12 S8_12 51.6(4) . . ?
F6_12 C5_12 F7_12 110.8(12) . . ?
F6_12 C5_12 S2_12 112.0(11) . . ?
F7_12 C5_12 S2_12 126.1(11) . . ?
F6_12 C5_12 S8_12 109.4(10) . . ?
F7_12 C5_12 S8_12 115.1(8) . . ?
S2_12 C5_12 S8_12 78.8(6) . . ?
O9_12 S8_12 O10_12 117.0(9) . . ?
O9_12 S8_12 N1_12 113.5(10) . . ?
O10_12 S8_12 N1_12 112.4(8) . . ?
O9_12 S8_12 C5_12 110.3(9) . . ?
O10_12 S8_12 C5_12 114.5(9) . . ?
N1_12 S8_12 C5_12 84.8(7) . . ?
O9_12 S8_12 S2_12 120.2(8) . . ?
O10_12 S8_12 S2_12 122.4(7) . . ?
N1_12 S8_12 S2_12 35.3(6) . . ?
C5_12 S8_12 S2_12 49.5(4) . . ?
C2_3 N1_3 C5_3 108.63(15) . . ?
C2_3 N1_3 C6_3 125.20(16) . . ?
C5_3 N1_3 C6_3 126.14(16) . . ?
N3_3 C2_3 N1_3 108.66(15) . . ?
N3_3 C2_3 H2_3 125.7 . . ?
N1_3 C2_3 H2_3 125.7 . . ?
C2_3 N3_3 C4_3 108.63(15) . . ?
C2_3 N3_3 C1_4 121.3(5) . . ?
C4_3 N3_3 C1_4 129.5(5) . . ?
C2_3 N3_3 C1_14 128.7(8) . . ?
C4_3 N3_3 C1_14 122.7(8) . . ?
C5_3 C4_3 N3_3 106.69(16) . . ?
C5_3 C4_3 H4_3 126.7 . . ?
N3_3 C4_3 H4_3 126.7 . . ?
C4_3 C5_3 N1_3 107.38(15) . . ?
C4_3 C5_3 H5_3 126.3 . . ?
N1_3 C5_3 H5_3 126.3 . . ?
N1_3 C6_3 H6A_3 109.5 . . ?
N1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N3_3 C1_4 C2_4 108.9(8) . . ?
N3_3 C1_4 H1A_4 109.9 . . ?
C2_4 C1_4 H1A_4 109.9 . . ?
N3_3 C1_4 H1B_4 109.9 . . ?
C2_4 C1_4 H1B_4 109.9 . . ?
H1A_4 C1_4 H1B_4 108.3 . . ?
C1_4 C2_4 C3_4 113.4(8) . . ?
C1_4 C2_4 H2A_4 108.9 . . ?
C3_4 C2_4 H2A_4 108.9 . . ?
C1_4 C2_4 H2B_4 108.9 . . ?
C3_4 C2_4 H2B_4 108.9 . . ?
H2A_4 C2_4 H2B_4 107.7 . . ?
C2_4 C3_4 C4_4 110.8(9) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C4_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
C4_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 108.1 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_14 C1_14 N3_3 116.0(12) . . ?
C2_14 C1_14 H1A_14 108.3 . . ?
N3_3 C1_14 H1A_14 108.3 . . ?
C2_14 C1_14 H1B_14 108.3 . . ?
N3_3 C1_14 H1B_14 108.3 . . ?
H1A_14 C1_14 H1B_14 107.4 . . ?
C1_14 C2_14 C3_14 117.2(14) . . ?
C1_14 C2_14 H2A_14 108.0 . . ?
C3_14 C2_14 H2A_14 108.0 . . ?
C1_14 C2_14 H2B_14 108.0 . . ?
C3_14 C2_14 H2B_14 108.0 . . ?
H2A_14 C2_14 H2B_14 107.2 . . ?
C4_14 C3_14 C2_14 112.6(15) . . ?
C4_14 C3_14 H3A_14 109.1 . . ?
C2_14 C3_14 H3A_14 109.1 . . ?
C4_14 C3_14 H3B_14 109.1 . . ?
C2_14 C3_14 H3B_14 109.1 . . ?
H3A_14 C3_14 H3B_14 107.8 . . ?
C3_14 C4_14 H4A_14 109.5 . . ?
C3_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C3_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_5 N1_5 C5_5 108.91(16) . . ?
C2_5 N1_5 C6_5 124.92(18) . . ?
C5_5 N1_5 C6_5 126.16(18) . . ?
N3_5 C2_5 N1_5 108.51(17) . . ?
N3_5 C2_5 H2_5 125.7 . . ?
N1_5 C2_5 H2_5 125.7 . . ?
C2_5 N3_5 C4_5 108.73(16) . . ?
C2_5 N3_5 C1_6 132.3(4) . . ?
C4_5 N3_5 C1_6 118.9(4) . . ?
C2_5 N3_5 C1_16 117.6(3) . . ?
C4_5 N3_5 C1_16 133.7(3) . . ?
C5_5 C4_5 N3_5 107.01(17) . . ?
C5_5 C4_5 H4_5 126.5 . . ?
N3_5 C4_5 H4_5 126.5 . . ?
C4_5 C5_5 N1_5 106.83(17) . . ?
C4_5 C5_5 H5_5 126.6 . . ?
N1_5 C5_5 H5_5 126.6 . . ?
N1_5 C6_5 H6A_5 109.5 . . ?
N1_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
N1_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C2_6 C1_6 N3_5 120.7(9) . . ?
C2_6 C1_6 H1A_6 107.2 . . ?
N3_5 C1_6 H1A_6 107.2 . . ?
C2_6 C1_6 H1B_6 107.2 . . ?
N3_5 C1_6 H1B_6 107.2 . . ?
H1A_6 C1_6 H1B_6 106.8 . . ?
C1_6 C2_6 C3_6 129.1(6) . . ?
C1_6 C2_6 H2A_6 105.0 . . ?
C3_6 C2_6 H2A_6 105.0 . . ?
C1_6 C2_6 H2B_6 105.0 . . ?
C3_6 C2_6 H2B_6 105.0 . . ?
H2A_6 C2_6 H2B_6 105.9 . . ?
C4_6 C3_6 C2_6 132.0(5) . . ?
C4_6 C3_6 H3A_6 104.3 . . ?
C2_6 C3_6 H3A_6 104.3 . . ?
C4_6 C3_6 H3B_6 104.3 . . ?
C2_6 C3_6 H3B_6 104.3 . . ?
H3A_6 C3_6 H3B_6 105.6 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_16 C1_16 N3_5 110.0(7) . . ?
C2_16 C1_16 H1A_16 109.7 . . ?
N3_5 C1_16 H1A_16 109.7 . . ?
C2_16 C1_16 H1B_16 109.7 . . ?
N3_5 C1_16 H1B_16 109.7 . . ?
H1A_16 C1_16 H1B_16 108.2 . . ?
C3_16 C2_16 C1_16 141.7(6) . . ?
C3_16 C2_16 H2A_16 101.6 . . ?
C1_16 C2_16 H2A_16 101.6 . . ?
C3_16 C2_16 H2B_16 101.6 . . ?
C1_16 C2_16 H2B_16 101.6 . . ?
H2A_16 C2_16 H2B_16 104.6 . . ?
C2_16 C3_16 C4_16 145.9(5) . . ?
C2_16 C3_16 H3A_16 100.4 . . ?
C4_16 C3_16 H3A_16 100.4 . . ?
C2_16 C3_16 H3B_16 100.4 . . ?
C4_16 C3_16 H3B_16 100.4 . . ?
H3A_16 C3_16 H3B_16 104.3 . . ?
C3_16 C4_16 H4A_16 109.5 . . ?
C3_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C3_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_YoBe008_a
_database_code_depnum_ccdc_archive 'CCDC 2236907'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 N2 , C2 Ag F4 N2 O8 S4'
_chemical_formula_sum            'C8 H11 Ag F4 N4 O8 S4'
_chemical_formula_weight         603.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.90590(10)
_cell_length_b                   8.2250(2)
_cell_length_c                   10.7395(2)
_cell_angle_alpha                103.427(2)
_cell_angle_beta                 101.901(2)
_cell_angle_gamma                107.938(2)
_cell_volume                     460.500(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24213
_cell_measurement_theta_min      2.0260
_cell_measurement_theta_max      38.0220

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_F_000             298
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.635
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_T_min  0.74004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            45791
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         38.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4882
_reflns_number_gt                4186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.1793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 1.000000 0.500000 0.500000 0.02336(4) Uani 1 2 d S . P A 1
N1 N 0.8918(2) 0.57090(18) 0.67753(10) 0.0223(2) Uani 1 1 d . . . A 1
S1 S 1.02393(5) 0.57643(4) 0.82804(3) 0.01688(5) Uani 1 1 d . . . A 1
O1 O 1.26914(18) 0.71356(16) 0.88633(11) 0.0274(2) Uani 1 1 d . . . A 1
O2 O 0.9883(2) 0.39989(15) 0.83799(11) 0.02588(19) Uani 1 1 d . . . A 1
S2 S 0.65575(5) 0.62306(4) 0.69679(3) 0.01630(5) Uani 1 1 d . . . A 1
O3 O 0.6672(2) 0.78904(17) 0.67309(12) 0.0314(2) Uani 1 1 d . . . A 1
O4 O 0.42083(18) 0.47203(16) 0.63662(10) 0.02498(19) Uani 1 1 d . . . A 1
C1 C 0.7800(2) 0.65137(16) 0.87700(11) 0.01637(18) Uani 1 1 d . . . A 1
F1 F 0.86301(17) 0.81856(12) 0.95804(9) 0.02711(17) Uani 1 1 d . . . A 1
F2 F 0.62995(15) 0.54089(12) 0.92181(8) 0.02205(15) Uani 1 1 d . . . A 1
N10 N 0.2159(5) 0.0351(3) 0.6474(2) 0.0206(4) Uani 0.5 1 d . . P B -2
C10 C 0.371(4) 0.107(3) 0.783(3) 0.0396(18) Uani 0.5 1 d . . P B -2
H10A H 0.353439 0.010259 0.823463 0.059 Uiso 0.5 1 calc R U P B -2
H10B H 0.321347 0.198728 0.833774 0.059 Uiso 0.5 1 calc R U P B -2
H10C H 0.545501 0.162211 0.785898 0.059 Uiso 0.5 1 calc R U P B -2
C11 C 0.0186(6) 0.0705(4) 0.5969(3) 0.0234(5) Uani 0.5 1 d . . P B -2
H11 H -0.043720 0.149793 0.645574 0.028 Uiso 0.5 1 calc R U P B -2
N11 N -0.0779(4) -0.0233(3) 0.4667(2) 0.0231(4) Uani 0.5 1 d . . P B -2
C14 C -0.3162(8) -0.0366(6) 0.3781(4) 0.0359(7) Uani 0.5 1 d . . P B -2
H14A H -0.338690 0.079152 0.407638 0.043 Uiso 0.5 1 calc R U P B -2
H14B H -0.455532 -0.131242 0.388692 0.043 Uiso 0.5 1 calc R U P B -2
C15 C -0.331(4) -0.082(3) 0.227(3) 0.0396(18) Uani 0.5 1 d . . P B -2
H15A H -0.490963 -0.085504 0.174960 0.059 Uiso 0.5 1 calc R U P B -2
H15B H -0.317367 -0.198872 0.195649 0.059 Uiso 0.5 1 calc R U P B -2
H15C H -0.194194 0.011605 0.215423 0.059 Uiso 0.5 1 calc R U P B -2
C12 C 0.0630(5) -0.1199(4) 0.4317(3) 0.0218(4) Uani 0.5 1 d . . P B -2
H12 H 0.037342 -0.196666 0.344747 0.026 Uiso 0.5 1 calc R U P B -2
C13 C 0.2479(5) -0.0849(3) 0.5457(3) 0.0209(4) Uani 0.5 1 d . . P B -2
H13 H 0.374445 -0.133878 0.553396 0.025 Uiso 0.5 1 calc R U P B -2


_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
Ag1 N1 2.1445(10) . ?
Ag1 N1 2.1445(10) 2_766 ?
N1 S2 1.6177(11) . ?
N1 S1 1.6270(11) . ?
S1 O1 1.4329(11) . ?
S1 O2 1.4344(12) . ?
S1 C1 1.8549(12) . ?
S1 S2 2.5224(4) . ?
S2 O3 1.4300(11) . ?
S2 O4 1.4427(11) . ?
S2 C1 1.8543(12) . ?
C1 F2 1.3136(14) . ?
C1 F1 1.3198(14) . ?
N10 C11 1.327(4) . ?
N10 C13 1.379(4) . ?
N10 C10 1.43(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N11 1.332(4) . ?
C11 H11 0.9500 . ?
N11 C12 1.365(3) . ?
N11 C14 1.484(4) . ?
C14 C15 1.56(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 C13 1.366(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
N1 Ag1 N1 180.00(8) . 2_766 ?
S2 N1 S1 102.05(6) . . ?
S2 N1 Ag1 129.95(6) . . ?
S1 N1 Ag1 127.96(6) . . ?
O1 S1 O2 118.37(7) . . ?
O1 S1 N1 112.40(7) . . ?
O2 S1 N1 112.45(7) . . ?
O1 S1 C1 112.91(6) . . ?
O2 S1 C1 110.30(6) . . ?
N1 S1 C1 85.91(5) . . ?
O1 S1 S2 123.59(5) . . ?
O2 S1 S2 117.94(5) . . ?
N1 S1 S2 38.84(4) . . ?
C1 S1 S2 47.14(4) . . ?
O3 S2 O4 117.36(7) . . ?
O3 S2 N1 112.90(7) . . ?
O4 S2 N1 113.09(7) . . ?
O3 S2 C1 112.78(7) . . ?
O4 S2 C1 110.41(6) . . ?
N1 S2 C1 86.20(5) . . ?
O3 S2 S1 124.00(6) . . ?
O4 S2 S1 118.58(5) . . ?
N1 S2 S1 39.11(4) . . ?
C1 S2 S1 47.16(4) . . ?
F2 C1 F1 110.68(10) . . ?
F2 C1 S2 114.28(8) . . ?
F1 C1 S2 114.78(9) . . ?
F2 C1 S1 114.64(9) . . ?
F1 C1 S1 114.86(8) . . ?
S2 C1 S1 85.70(5) . . ?
C11 N10 C13 108.4(2) . . ?
C11 N10 C10 126.6(12) . . ?
C13 N10 C10 125.0(12) . . ?
N10 C10 H10A 109.5 . . ?
N10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N10 C11 N11 108.8(2) . . ?
N10 C11 H11 125.6 . . ?
N11 C11 H11 125.6 . . ?
C11 N11 C12 109.0(2) . . ?
C11 N11 C14 125.2(3) . . ?
C12 N11 C14 125.4(3) . . ?
N11 C14 C15 113.8(10) . . ?
N11 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N11 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N11 C12 C13 106.8(2) . . ?
N11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
C12 C13 N10 106.9(2) . . ?
C12 C13 H13 126.6 . . ?
N10 C13 H13 126.6 . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2222991'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 F4 N O4 S2, C8, H15, N2'
_chemical_formula_sum            'C10 H15 F4 N3 O4 S2'
_chemical_formula_weight         381.37

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.13260(10)
_cell_length_b                   11.59110(10)
_cell_length_c                   17.27710(10)
_cell_angle_alpha                104.2340(10)
_cell_angle_beta                 95.3260(10)
_cell_angle_gamma                92.3130(10)
_cell_volume                     1568.45(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54381
_cell_measurement_theta_min      2.6310
_cell_measurement_theta_max      76.5380

_exptl_crystal_description       cylinder
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    3.717
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.482
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78666
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         76.969
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6305
_reflns_number_gt                5929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
Crystalization in capillary. Due to measurement in capillary the data is not as good as with a free crystal.
Unresolved residual electron density left, which could not be assigned. 
Two reflexes (-2 4 18, 1 6 4) omitted due to beamstop. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+2.4152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6305
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.0650(3) 0.75891(18) 0.34509(12) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.4115(3) 0.6310(2) 0.33971(13) 0.0319(5) Uani 1 1 d . . . . .
O3 O 0.0454(3) 0.85575(19) 0.48605(14) 0.0322(5) Uani 1 1 d . . . . .
O4 O 0.5847(3) 0.7137(2) 0.46775(15) 0.0377(6) Uani 1 1 d . . . . .
N1_1 N 0.5650(3) 0.9437(2) 0.34762(13) 0.0176(4) Uani 1 1 d . . . . .
C2_1 C 0.4661(3) 1.0209(2) 0.38613(16) 0.0197(5) Uani 1 1 d . . . . .
H2_1 H 0.493254 1.074622 0.437398 0.024 Uiso 1 1 calc R U . . .
N3_1 N 0.3220(3) 1.0103(2) 0.34063(14) 0.0192(5) Uani 1 1 d . . . . .
C4_1 C 0.3306(4) 0.9242(2) 0.27102(17) 0.0232(6) Uani 1 1 d . . . . .
H4_1 H 0.245488 0.898865 0.227833 0.028 Uiso 1 1 calc R U . . .
C5_1 C 0.4831(3) 0.8820(2) 0.27530(16) 0.0215(5) Uani 1 1 d . . . . .
H5_1 H 0.525196 0.821388 0.235868 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.7343(3) 0.9247(3) 0.3777(2) 0.0300(7) Uani 1 1 d . . . . .
H6A_1 H 0.804698 0.913208 0.333771 0.045 Uiso 1 1 calc R U . . .
H6B_1 H 0.732821 0.853870 0.399112 0.045 Uiso 1 1 calc R U . . .
H6C_1 H 0.778084 0.994549 0.420457 0.045 Uiso 1 1 calc R U . . .
C7_1 C 0.1784(4) 1.0818(3) 0.3608(2) 0.0319(7) Uani 1 1 d . . . . .
H7A_1 H 0.173337 1.100765 0.419549 0.038 Uiso 1 1 calc R U . . .
H7B_1 H 0.075518 1.034135 0.334540 0.038 Uiso 1 1 calc R U . . .
C8_1 C 0.1877(4) 1.1970(3) 0.3342(2) 0.0293(6) Uani 1 1 d . . . . .
H8A_1 H 0.094874 1.244591 0.353978 0.035 Uiso 1 1 calc R U . . .
H8B_1 H 0.291868 1.243354 0.360027 0.035 Uiso 1 1 calc R U . . .
C9_1 C 0.1815(4) 1.1822(3) 0.2450(2) 0.0326(7) Uani 1 1 d . . . . .
H9A_1 H 0.081216 1.131685 0.218246 0.039 Uiso 1 1 calc R U . . .
H9B_1 H 0.279147 1.140539 0.225270 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.1791(5) 1.3008(3) 0.2221(2) 0.0377(8) Uani 1 1 d . . . . .
H10A_1 H 0.177151 1.286638 0.163691 0.057 Uiso 1 1 calc R U . . .
H10B_1 H 0.278227 1.351164 0.248288 0.057 Uiso 1 1 calc R U . . .
H10C_1 H 0.080200 1.341016 0.239519 0.057 Uiso 1 1 calc R U . . .
N1_2 N 0.0433(3) 0.52688(19) 0.13991(13) 0.0163(4) Uani 1 1 d . . . . .
C2_2 C -0.0647(3) 0.5562(2) 0.19336(16) 0.0191(5) Uani 1 1 d . . . . .
H2_2 H -0.045987 0.616383 0.242313 0.023 Uiso 1 1 calc R U . . .
N3_2 N -0.2034(3) 0.4874(2) 0.16711(13) 0.0177(4) Uani 1 1 d . . . . .
C4_2 C -0.1836(3) 0.4120(2) 0.09413(15) 0.0193(5) Uani 1 1 d . . . . .
H4_2 H -0.263366 0.353483 0.061821 0.023 Uiso 1 1 calc R U . . .
C5_2 C -0.0287(3) 0.4367(2) 0.07695(15) 0.0178(5) Uani 1 1 d . . . . .
H5_2 H 0.020578 0.399020 0.030303 0.021 Uiso 1 1 calc R U . . .
C6_2 C 0.2090(3) 0.5857(3) 0.14483(19) 0.0246(6) Uani 1 1 d . . . . .
H6A_2 H 0.282752 0.528075 0.117317 0.037 Uiso 1 1 calc R U . . .
H6B_2 H 0.253069 0.616044 0.201310 0.037 Uiso 1 1 calc R U . . .
H6C_2 H 0.201671 0.652113 0.119134 0.037 Uiso 1 1 calc R U . . .
C7_2 C -0.3484(3) 0.4866(3) 0.21262(17) 0.0232(6) Uani 1 1 d . . . . .
H7A_2 H -0.449667 0.462485 0.174520 0.028 Uiso 1 1 calc R U . . .
H7B_2 H -0.359914 0.568102 0.245684 0.028 Uiso 1 1 calc R U . . .
C8_2 C -0.3321(3) 0.4011(2) 0.26703(16) 0.0211(5) Uani 1 1 d . . . . .
H8A_2 H -0.229346 0.424829 0.304150 0.025 Uiso 1 1 calc R U . . .
H8B_2 H -0.426360 0.409177 0.299911 0.025 Uiso 1 1 calc R U . . .
C9_2 C -0.3277(4) 0.2704(3) 0.22218(18) 0.0281(6) Uani 1 1 d . . . . .
H9A_2 H -0.428322 0.246769 0.183591 0.034 Uiso 1 1 calc R U . . .
H9B_2 H -0.230473 0.260953 0.191209 0.034 Uiso 1 1 calc R U . . .
C10_2 C -0.3184(4) 0.1884(3) 0.2787(2) 0.0339(7) Uani 1 1 d . . . . .
H10A_2 H -0.312030 0.105997 0.247633 0.051 Uiso 1 1 calc R U . . .
H10B_2 H -0.417372 0.194259 0.307359 0.051 Uiso 1 1 calc R U . . .
H10C_2 H -0.219699 0.212174 0.317462 0.051 Uiso 1 1 calc R U . . .
S1_3 S 0.91155(8) 0.84105(6) 0.11099(4) 0.02049(17) Uani 1 1 d . . . . .
O2_3 O 0.8739(3) 0.8892(2) 0.19129(12) 0.0330(5) Uani 1 1 d . . . . .
O3_3 O 1.0815(2) 0.8456(2) 0.09596(15) 0.0349(5) Uani 1 1 d . . . . .
N4_3 N 0.8273(3) 0.7125(2) 0.06822(14) 0.0202(5) Uani 1 1 d . . . . .
S5_3 S 0.63202(7) 0.70971(6) 0.04918(4) 0.01847(16) Uani 1 1 d . . . . .
O6_3 O 0.5409(3) 0.69361(18) 0.11350(13) 0.0284(5) Uani 1 1 d . . . . .
O7_3 O 0.5840(3) 0.63422(18) -0.02858(13) 0.0278(4) Uani 1 1 d . . . . .
C8_3 C 0.6115(3) 0.8672(2) 0.04230(17) 0.0209(5) Uani 1 1 d . . . . .
F9_3 F 0.5296(2) 0.92630(15) 0.10163(11) 0.0303(4) Uani 1 1 d . . . . .
F10_3 F 0.5273(2) 0.86828(16) -0.02791(11) 0.0334(4) Uani 1 1 d . . . . .
C11_3 C 0.7897(3) 0.9241(2) 0.05032(17) 0.0210(5) Uani 1 1 d . . . . .
F12_3 F 0.7992(2) 1.04112(15) 0.08425(12) 0.0330(4) Uani 1 1 d . . . . .
F13_3 F 0.8430(2) 0.90536(17) -0.02254(11) 0.0322(4) Uani 1 1 d . . . . .
N1_5 N 0.3218(3) 0.8043(2) 0.44626(14) 0.0203(5) Uani 1 1 d . . . . .
S2_5 S 0.42422(8) 0.68887(6) 0.42299(4) 0.02146(17) Uani 1 1 d . . . . .
C3_5 C 0.2948(4) 0.5916(2) 0.46568(16) 0.0219(6) Uani 1 1 d . . . . .
C4_5 C 0.1137(3) 0.6249(2) 0.44837(17) 0.0218(6) Uani 1 1 d . . . . .
S5_5 S 0.12723(7) 0.77551(5) 0.42745(4) 0.01803(16) Uani 1 1 d . . . . .
F6_5 F 0.3358(2) 0.61716(19) 0.54530(11) 0.0381(5) Uani 1 1 d . . . . .
F7_5 F 0.3128(2) 0.47677(16) 0.43528(13) 0.0393(5) Uani 1 1 d . . . . .
F8_5 F 0.0376(2) 0.54475(15) 0.38456(12) 0.0342(4) Uani 1 1 d . . . . .
F9_5 F 0.0290(2) 0.62820(18) 0.51140(12) 0.0381(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 S5_5 1.429(2) . ?
O2 S2_5 1.422(2) . ?
O3 S5_5 1.430(2) . ?
O4 S2_5 1.434(2) . ?
N1_1 C2_1 1.325(4) . ?
N1_1 C5_1 1.373(4) . ?
N1_1 C6_1 1.470(3) . ?
C2_1 N3_1 1.333(4) . ?
C2_1 H2_1 0.9500 . ?
N3_1 C4_1 1.370(4) . ?
N3_1 C7_1 1.478(3) . ?
C4_1 C5_1 1.353(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 C8_1 1.517(4) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 C9_1 1.503(5) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C9_1 C10_1 1.522(4) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
N1_2 C2_2 1.327(3) . ?
N1_2 C5_2 1.375(3) . ?
N1_2 C6_2 1.471(3) . ?
C2_2 N3_2 1.330(4) . ?
C2_2 H2_2 0.9500 . ?
N3_2 C4_2 1.374(3) . ?
N3_2 C7_2 1.478(3) . ?
C4_2 C5_2 1.356(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 C8_2 1.526(4) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 C9_2 1.526(4) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C9_2 C10_2 1.520(4) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
S1_3 O2_3 1.429(2) . ?
S1_3 O3_3 1.431(2) . ?
S1_3 N4_3 1.587(2) . ?
S1_3 C11_3 1.840(3) . ?
N4_3 S5_3 1.589(2) . ?
S5_3 O7_3 1.421(2) . ?
S5_3 O6_3 1.436(2) . ?
S5_3 C8_3 1.872(3) . ?
C8_3 F9_3 1.335(3) . ?
C8_3 F10_3 1.339(3) . ?
C8_3 C11_3 1.548(4) . ?
C11_3 F12_3 1.335(3) . ?
C11_3 F13_3 1.339(3) . ?
N1_5 S5_5 1.590(2) . ?
N1_5 S2_5 1.592(2) . ?
S2_5 C3_5 1.839(3) . ?
C3_5 F7_5 1.325(3) . ?
C3_5 F6_5 1.341(3) . ?
C3_5 C4_5 1.558(4) . ?
C4_5 F8_5 1.336(3) . ?
C4_5 F9_5 1.335(3) . ?
C4_5 S5_5 1.869(3) . ?

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
C2_1 N1_1 C5_1 109.1(2) . . ?
C2_1 N1_1 C6_1 125.8(2) . . ?
C5_1 N1_1 C6_1 125.1(2) . . ?
N1_1 C2_1 N3_1 108.3(2) . . ?
N1_1 C2_1 H2_1 125.8 . . ?
N3_1 C2_1 H2_1 125.8 . . ?
C2_1 N3_1 C4_1 108.7(2) . . ?
C2_1 N3_1 C7_1 125.7(3) . . ?
C4_1 N3_1 C7_1 125.6(3) . . ?
C5_1 C4_1 N3_1 107.2(2) . . ?
C5_1 C4_1 H4_1 126.4 . . ?
N3_1 C4_1 H4_1 126.4 . . ?
C4_1 C5_1 N1_1 106.8(2) . . ?
C4_1 C5_1 H5_1 126.6 . . ?
N1_1 C5_1 H5_1 126.6 . . ?
N1_1 C6_1 H6A_1 109.5 . . ?
N1_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
N1_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N3_1 C7_1 C8_1 112.2(2) . . ?
N3_1 C7_1 H7A_1 109.2 . . ?
C8_1 C7_1 H7A_1 109.2 . . ?
N3_1 C7_1 H7B_1 109.2 . . ?
C8_1 C7_1 H7B_1 109.2 . . ?
H7A_1 C7_1 H7B_1 107.9 . . ?
C9_1 C8_1 C7_1 115.3(3) . . ?
C9_1 C8_1 H8A_1 108.5 . . ?
C7_1 C8_1 H8A_1 108.5 . . ?
C9_1 C8_1 H8B_1 108.5 . . ?
C7_1 C8_1 H8B_1 108.5 . . ?
H8A_1 C8_1 H8B_1 107.5 . . ?
C8_1 C9_1 C10_1 112.5(3) . . ?
C8_1 C9_1 H9A_1 109.1 . . ?
C10_1 C9_1 H9A_1 109.1 . . ?
C8_1 C9_1 H9B_1 109.1 . . ?
C10_1 C9_1 H9B_1 109.1 . . ?
H9A_1 C9_1 H9B_1 107.8 . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2_2 N1_2 C5_2 108.7(2) . . ?
C2_2 N1_2 C6_2 125.7(2) . . ?
C5_2 N1_2 C6_2 125.6(2) . . ?
N1_2 C2_2 N3_2 108.8(2) . . ?
N1_2 C2_2 H2_2 125.6 . . ?
N3_2 C2_2 H2_2 125.6 . . ?
C2_2 N3_2 C4_2 108.6(2) . . ?
C2_2 N3_2 C7_2 125.1(2) . . ?
C4_2 N3_2 C7_2 126.1(2) . . ?
C5_2 C4_2 N3_2 107.0(2) . . ?
C5_2 C4_2 H4_2 126.5 . . ?
N3_2 C4_2 H4_2 126.5 . . ?
C4_2 C5_2 N1_2 107.0(2) . . ?
C4_2 C5_2 H5_2 126.5 . . ?
N1_2 C5_2 H5_2 126.5 . . ?
N1_2 C6_2 H6A_2 109.5 . . ?
N1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 C8_2 111.7(2) . . ?
N3_2 C7_2 H7A_2 109.3 . . ?
C8_2 C7_2 H7A_2 109.3 . . ?
N3_2 C7_2 H7B_2 109.3 . . ?
C8_2 C7_2 H7B_2 109.3 . . ?
H7A_2 C7_2 H7B_2 107.9 . . ?
C9_2 C8_2 C7_2 114.2(2) . . ?
C9_2 C8_2 H8A_2 108.7 . . ?
C7_2 C8_2 H8A_2 108.7 . . ?
C9_2 C8_2 H8B_2 108.7 . . ?
C7_2 C8_2 H8B_2 108.7 . . ?
H8A_2 C8_2 H8B_2 107.6 . . ?
C10_2 C9_2 C8_2 112.2(3) . . ?
C10_2 C9_2 H9A_2 109.2 . . ?
C8_2 C9_2 H9A_2 109.2 . . ?
C10_2 C9_2 H9B_2 109.2 . . ?
C8_2 C9_2 H9B_2 109.2 . . ?
H9A_2 C9_2 H9B_2 107.9 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O2_3 S1_3 O3_3 117.76(14) . . ?
O2_3 S1_3 N4_3 115.38(14) . . ?
O3_3 S1_3 N4_3 109.45(13) . . ?
O2_3 S1_3 C11_3 104.68(13) . . ?
O3_3 S1_3 C11_3 110.29(13) . . ?
N4_3 S1_3 C11_3 97.04(12) . . ?
S1_3 N4_3 S5_3 114.02(13) . . ?
O7_3 S5_3 O6_3 117.54(13) . . ?
O7_3 S5_3 N4_3 109.20(13) . . ?
O6_3 S5_3 N4_3 114.30(13) . . ?
O7_3 S5_3 C8_3 107.43(13) . . ?
O6_3 S5_3 C8_3 107.12(12) . . ?
N4_3 S5_3 C8_3 99.42(12) . . ?
F9_3 C8_3 F10_3 108.5(2) . . ?
F9_3 C8_3 C11_3 110.2(2) . . ?
F10_3 C8_3 C11_3 111.7(2) . . ?
F9_3 C8_3 S5_3 110.17(18) . . ?
F10_3 C8_3 S5_3 109.82(19) . . ?
C11_3 C8_3 S5_3 106.39(17) . . ?
F12_3 C11_3 F13_3 109.1(2) . . ?
F12_3 C11_3 C8_3 112.3(2) . . ?
F13_3 C11_3 C8_3 109.3(2) . . ?
F12_3 C11_3 S1_3 112.45(19) . . ?
F13_3 C11_3 S1_3 109.54(18) . . ?
C8_3 C11_3 S1_3 103.94(17) . . ?
S5_5 N1_5 S2_5 113.01(14) . . ?
O2 S2_5 O4 119.14(14) . . ?
O2 S2_5 N1_5 115.48(12) . . ?
O4 S2_5 N1_5 108.47(14) . . ?
O2 S2_5 C3_5 104.18(13) . . ?
O4 S2_5 C3_5 110.14(13) . . ?
N1_5 S2_5 C3_5 96.89(12) . . ?
F7_5 C3_5 F6_5 108.6(2) . . ?
F7_5 C3_5 C4_5 111.9(2) . . ?
F6_5 C3_5 C4_5 109.2(2) . . ?
F7_5 C3_5 S2_5 112.8(2) . . ?
F6_5 C3_5 S2_5 108.82(19) . . ?
C4_5 C3_5 S2_5 105.42(17) . . ?
F8_5 C4_5 F9_5 109.1(2) . . ?
F8_5 C4_5 C3_5 109.8(2) . . ?
F9_5 C4_5 C3_5 111.0(2) . . ?
F8_5 C4_5 S5_5 110.22(18) . . ?
F9_5 C4_5 S5_5 109.98(19) . . ?
C3_5 C4_5 S5_5 106.73(17) . . ?
O1 S5_5 O3 117.27(13) . . ?
O1 S5_5 N1_5 114.77(13) . . ?
O3 S5_5 N1_5 109.25(13) . . ?
O1 S5_5 C4_5 106.32(12) . . ?
O3 S5_5 C4_5 108.38(13) . . ?
N1_5 S5_5 C4_5 99.03(12) . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2222996'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 F6 N O4 S2, N C9 H20'
_chemical_formula_sum            'C12 H20 F6 N2 O4 S2'
_chemical_formula_weight         434.42

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.98100(10)
_cell_length_b                   9.36560(10)
_cell_length_c                   11.9008(2)
_cell_angle_alpha                70.2070(10)
_cell_angle_beta                 75.4030(10)
_cell_angle_gamma                71.8690(10)
_cell_volume                     882.98(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41471
_cell_measurement_theta_min      4.0070
_cell_measurement_theta_max      79.4310

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.455
_oxdiff_exptl_absorpt_empirical_full_max 6.541
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            51553
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.002
_diffrn_reflns_theta_max         80.017
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3811
_reflns_number_gt                3732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1115P)²+2.0801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3811
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.4708(3) 0.5465(3) 0.3597(2) 0.0209(5) Uani 1 1 d . . . . .
C1_1 C 0.4087(4) 0.7797(4) 0.1628(3) 0.0227(6) Uani 1 1 d . . . . .
C2_1 C 0.5727(4) 0.7133(4) 0.0943(3) 0.0214(6) Uani 1 1 d . . . . .
C3_1 C 0.6427(4) 0.5362(4) 0.1452(3) 0.0224(6) Uani 1 1 d . . . . .
O1_1 O 0.2386(3) 0.7650(3) 0.3775(2) 0.0277(5) Uani 1 1 d . . . . .
O2_1 O 0.5005(3) 0.8180(3) 0.3405(2) 0.0277(5) Uani 1 1 d . . . . .
O3_1 O 0.7673(3) 0.5408(3) 0.3194(2) 0.0234(5) Uani 1 1 d . . . . .
O4_1 O 0.6769(3) 0.3080(3) 0.3451(2) 0.0277(5) Uani 1 1 d . . . . .
S1_1 S 0.40358(8) 0.73097(9) 0.32736(6) 0.0201(2) Uani 1 1 d . . . . .
S2_1 S 0.64944(8) 0.47405(8) 0.30866(6) 0.0191(2) Uani 1 1 d . . . . .
F1_1 F 0.3014(2) 0.7184(2) 0.14554(17) 0.0264(4) Uani 1 1 d . . . . .
F2_1 F 0.3672(3) 0.9357(2) 0.11569(19) 0.0319(5) Uani 1 1 d . . . . .
F3_1 F 0.5567(2) 0.7418(2) -0.02224(16) 0.0284(4) Uani 1 1 d . . . . .
F4_1 F 0.6758(2) 0.7909(2) 0.09431(18) 0.0278(4) Uani 1 1 d . . . . .
F5_1 F 0.7914(2) 0.4983(3) 0.08386(18) 0.0305(5) Uani 1 1 d . . . . .
F6_1 F 0.5545(2) 0.4576(2) 0.12440(18) 0.0283(4) Uani 1 1 d . . . . .
N1_2 N 0.1895(3) 0.2424(3) 0.4239(2) 0.0196(5) Uani 1 1 d . . . . .
C1_2 C 0.0949(4) 0.1676(4) 0.3819(3) 0.0226(6) Uani 1 1 d . . . . .
H1A_2 H -0.017576 0.188834 0.421490 0.027 Uiso 1 1 calc R U . . .
H1AB_2 H 0.139442 0.052822 0.400361 0.027 Uiso 1 1 calc R U . . .
C2_2 C 0.1093(4) 0.2435(4) 0.2457(3) 0.0290(7) Uani 1 1 d . . . . .
H2A_2 H 0.009426 0.258054 0.217506 0.035 Uiso 1 1 calc R U . . .
H2AB_2 H 0.197132 0.177676 0.201955 0.035 Uiso 1 1 calc R U . . .
C3_2 C 0.1436(4) 0.4039(4) 0.2238(3) 0.0274(7) Uani 1 1 d . . . . .
H3A_2 H 0.247170 0.410211 0.170681 0.033 Uiso 1 1 calc R U . . .
H3AB_2 H 0.059369 0.490776 0.185707 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.1463(4) 0.4112(4) 0.3487(3) 0.0231(6) Uani 1 1 d . . . . .
H4A_2 H 0.226222 0.466148 0.344867 0.028 Uiso 1 1 calc R U . . .
H4AB_2 H 0.040886 0.466786 0.383417 0.028 Uiso 1 1 calc R U . . .
C5_2 C 0.3645(4) 0.1739(4) 0.3933(3) 0.0270(7) Uani 1 1 d . . . . .
H5A_2 H 0.394493 0.192539 0.305370 0.040 Uiso 1 1 calc R U . . .
H5B_2 H 0.389408 0.060882 0.432993 0.040 Uiso 1 1 calc R U . . .
H5C_2 H 0.423746 0.223453 0.421414 0.040 Uiso 1 1 calc R U . . .
C6_2 C 0.1437(3) 0.2327(4) 0.5566(3) 0.0214(6) Uani 1 1 d . . . . .
H6A_2 H 0.027468 0.275804 0.573958 0.026 Uiso 1 1 calc R U . . .
H6AB_2 H 0.195642 0.300587 0.573399 0.026 Uiso 1 1 calc R U . . .
C7_2 C 0.1858(4) 0.0702(4) 0.6433(3) 0.0241(6) Uani 1 1 d . . . . .
H7A_2 H 0.302671 0.029768 0.634613 0.029 Uiso 1 1 calc R U . . .
H7AB_2 H 0.141762 -0.001992 0.624212 0.029 Uiso 1 1 calc R U . . .
C8_2 C 0.1172(4) 0.0782(4) 0.7727(3) 0.0298(7) Uani 1 1 d . . . . .
H8A_2 H 0.141194 0.168059 0.784339 0.036 Uiso 1 1 calc R U . . .
H8AB_2 H 0.000296 0.097024 0.785004 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.1828(5) -0.0701(5) 0.8670(4) 0.0379(9) Uani 1 1 d . . . . .
H9A_2 H 0.156168 -0.158968 0.857831 0.057 Uiso 1 1 calc R U . . .
H9B_2 H 0.136001 -0.058137 0.948097 0.057 Uiso 1 1 calc R U . . .
H9C_2 H 0.298427 -0.088840 0.855865 0.057 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
N1_1 S2_1 1.585(3) . ?
N1_1 S1_1 1.586(3) . ?
C1_1 F2_1 1.341(4) . ?
C1_1 F1_1 1.352(4) . ?
C1_1 C2_1 1.545(4) . ?
C1_1 S1_1 1.846(3) . ?
C2_1 F4_1 1.342(4) . ?
C2_1 F3_1 1.357(3) . ?
C2_1 C3_1 1.541(4) . ?
C3_1 F6_1 1.348(4) . ?
C3_1 F5_1 1.353(4) . ?
C3_1 S2_1 1.843(3) . ?
O1_1 S1_1 1.429(2) . ?
O2_1 S1_1 1.429(2) . ?
O3_1 S2_1 1.436(2) . ?
O4_1 S2_1 1.424(3) . ?
N1_2 C5_2 1.502(4) . ?
N1_2 C6_2 1.508(4) . ?
N1_2 C1_2 1.511(4) . ?
N1_2 C4_2 1.512(4) . ?
C1_2 C2_2 1.524(5) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.550(5) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.518(4) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 C7_2 1.516(4) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C7_2 C8_2 1.526(5) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 C9_2 1.517(5) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2_1 N1_1 S1_1 119.76(16) . . ?
F2_1 C1_1 F1_1 108.4(3) . . ?
F2_1 C1_1 C2_1 109.0(3) . . ?
F1_1 C1_1 C2_1 108.1(2) . . ?
F2_1 C1_1 S1_1 109.8(2) . . ?
F1_1 C1_1 S1_1 108.1(2) . . ?
C2_1 C1_1 S1_1 113.4(2) . . ?
F4_1 C2_1 F3_1 107.9(2) . . ?
F4_1 C2_1 C3_1 108.8(2) . . ?
F3_1 C2_1 C3_1 108.2(2) . . ?
F4_1 C2_1 C1_1 109.0(3) . . ?
F3_1 C2_1 C1_1 107.6(2) . . ?
C3_1 C2_1 C1_1 115.0(3) . . ?
F6_1 C3_1 F5_1 107.9(2) . . ?
F6_1 C3_1 C2_1 108.7(2) . . ?
F5_1 C3_1 C2_1 108.3(3) . . ?
F6_1 C3_1 S2_1 108.8(2) . . ?
F5_1 C3_1 S2_1 109.4(2) . . ?
C2_1 C3_1 S2_1 113.7(2) . . ?
O2_1 S1_1 O1_1 118.45(15) . . ?
O2_1 S1_1 N1_1 116.57(14) . . ?
O1_1 S1_1 N1_1 108.51(15) . . ?
O2_1 S1_1 C1_1 105.46(15) . . ?
O1_1 S1_1 C1_1 104.88(14) . . ?
N1_1 S1_1 C1_1 100.64(14) . . ?
O4_1 S2_1 O3_1 118.39(14) . . ?
O4_1 S2_1 N1_1 108.54(15) . . ?
O3_1 S2_1 N1_1 116.53(14) . . ?
O4_1 S2_1 C3_1 105.63(15) . . ?
O3_1 S2_1 C3_1 104.80(14) . . ?
N1_1 S2_1 C3_1 100.70(14) . . ?
C5_2 N1_2 C6_2 110.6(2) . . ?
C5_2 N1_2 C1_2 110.7(2) . . ?
C6_2 N1_2 C1_2 113.5(2) . . ?
C5_2 N1_2 C4_2 109.8(2) . . ?
C6_2 N1_2 C4_2 109.9(2) . . ?
C1_2 N1_2 C4_2 102.1(2) . . ?
N1_2 C1_2 C2_2 104.6(3) . . ?
N1_2 C1_2 H1A_2 110.8 . . ?
C2_2 C1_2 H1A_2 110.8 . . ?
N1_2 C1_2 H1AB_2 110.8 . . ?
C2_2 C1_2 H1AB_2 110.8 . . ?
H1A_2 C1_2 H1AB_2 108.9 . . ?
C1_2 C2_2 C3_2 105.7(3) . . ?
C1_2 C2_2 H2A_2 110.6 . . ?
C3_2 C2_2 H2A_2 110.6 . . ?
C1_2 C2_2 H2AB_2 110.6 . . ?
C3_2 C2_2 H2AB_2 110.6 . . ?
H2A_2 C2_2 H2AB_2 108.7 . . ?
C4_2 C3_2 C2_2 104.9(3) . . ?
C4_2 C3_2 H3A_2 110.8 . . ?
C2_2 C3_2 H3A_2 110.8 . . ?
C4_2 C3_2 H3AB_2 110.8 . . ?
C2_2 C3_2 H3AB_2 110.8 . . ?
H3A_2 C3_2 H3AB_2 108.8 . . ?
N1_2 C4_2 C3_2 105.2(3) . . ?
N1_2 C4_2 H4A_2 110.7 . . ?
C3_2 C4_2 H4A_2 110.7 . . ?
N1_2 C4_2 H4AB_2 110.7 . . ?
C3_2 C4_2 H4AB_2 110.7 . . ?
H4A_2 C4_2 H4AB_2 108.8 . . ?
N1_2 C5_2 H5A_2 109.5 . . ?
N1_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
N1_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
N1_2 C6_2 C7_2 115.8(2) . . ?
N1_2 C6_2 H6A_2 108.3 . . ?
C7_2 C6_2 H6A_2 108.3 . . ?
N1_2 C6_2 H6AB_2 108.3 . . ?
C7_2 C6_2 H6AB_2 108.3 . . ?
H6A_2 C6_2 H6AB_2 107.4 . . ?
C6_2 C7_2 C8_2 109.2(3) . . ?
C6_2 C7_2 H7A_2 109.8 . . ?
C8_2 C7_2 H7A_2 109.8 . . ?
C6_2 C7_2 H7AB_2 109.8 . . ?
C8_2 C7_2 H7AB_2 109.8 . . ?
H7A_2 C7_2 H7AB_2 108.3 . . ?
C9_2 C8_2 C7_2 112.9(3) . . ?
C9_2 C8_2 H8A_2 109.0 . . ?
C7_2 C8_2 H8A_2 109.0 . . ?
C9_2 C8_2 H8AB_2 109.0 . . ?
C7_2 C8_2 H8AB_2 109.0 . . ?
H8A_2 C8_2 H8AB_2 107.8 . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?

_refine_diff_density_max         1.229
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_LuZa090_YoBe_1_a
_database_code_depnum_ccdc_archive 'CCDC 2222997'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_LuZa090_YoBe_1_a    
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: compound crystallizes as multicrystaline needles; data were integrated as single crystal.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Ag F4 N2 O8 S4, C9 H20 N'
_chemical_formula_sum            'C11 H20 Ag F4 N3 O8 S4'
_chemical_formula_weight         634.41

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'
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'
F F 0.0727 0.0534 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5881(2)
_cell_length_b                   10.8805(2)
_cell_length_c                   11.46900(10)
_cell_angle_alpha                87.9790(10)
_cell_angle_beta                 78.6440(10)
_cell_angle_gamma                64.936(2)
_cell_volume                     1061.04(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24178
_cell_measurement_theta_min      4.4450
_cell_measurement_theta_max      77.0400

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    12.068
_shelx_estimated_absorpt_T_min   0.139
_shelx_estimated_absorpt_T_max   0.378
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.175
_oxdiff_exptl_absorpt_empirical_full_max 4.587
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            42613
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.2085
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.937
_diffrn_reflns_theta_max         77.314
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4446
_reflns_number_gt                4181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 The cation and some of the SO2 and the CF2 groups were showing disorder. The atomic displacement parameters in this groups 
 were restricted with SIMU and RIGU  restraints. The Uii displacement parameters of the atoms were restrained 
 with ISOR keyword to approximate isotropic behavior. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4446
_refine_ls_number_parameters     430
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.99611(2) 0.49690(2) 0.75334(2) 0.01937(15) Uani 1 1 d . . . . .
C1_1 C 0.5334(9) 0.6170(9) 0.2743(7) 0.0276(16) Uani 0.493(5) 1 d . U P A 1
H1A_1 H 0.549318 0.536377 0.320624 0.041 Uiso 0.493(5) 1 calc R U P A 1
H1B_1 H 0.579039 0.670680 0.306231 0.041 Uiso 0.493(5) 1 calc R U P A 1
H1C_1 H 0.584760 0.588792 0.190852 0.041 Uiso 0.493(5) 1 calc R U P A 1
C1_101 C 0.4806(9) 0.7082(9) 0.2887(7) 0.0297(16) Uani 0.507(5) 1 d . U P A 2
H1A_101 H 0.546146 0.670478 0.210136 0.045 Uiso 0.507(5) 1 calc R U P A 2
H1B_101 H 0.513588 0.640193 0.347970 0.045 Uiso 0.507(5) 1 calc R U P A 2
H1C_101 H 0.492361 0.789171 0.310322 0.045 Uiso 0.507(5) 1 calc R U P A 2
N1_2 N 0.3611(8) 0.7013(7) 0.2825(6) 0.0189(11) Uani 0.493(5) 1 d . U P A 1
C1_2 C 0.2753(17) 0.6242(16) 0.2637(14) 0.0211(12) Uani 0.493(5) 1 d . U P A 1
H1A_2 H 0.160807 0.677245 0.292074 0.025 Uiso 0.493(5) 1 calc R U P A 1
H1AB_2 H 0.310544 0.537905 0.304711 0.025 Uiso 0.493(5) 1 calc R U P A 1
C2_2 C 0.3183(11) 0.5971(10) 0.1228(10) 0.0234(13) Uani 0.493(5) 1 d . U P A 1
H2A_2 H 0.414485 0.511658 0.099739 0.028 Uiso 0.493(5) 1 calc R U P A 1
H2AB_2 H 0.231347 0.588976 0.094415 0.028 Uiso 0.493(5) 1 calc R U P A 1
C3_2 C 0.3439(13) 0.7122(11) 0.0702(12) 0.0242(13) Uani 0.493(5) 1 d . U P A 1
H3A_2 H 0.261920 0.765321 0.024646 0.029 Uiso 0.493(5) 1 calc R U P A 1
H3AB_2 H 0.448473 0.681204 0.016792 0.029 Uiso 0.493(5) 1 calc R U P A 1
C4_2 C 0.3329(11) 0.8000(8) 0.1840(7) 0.0219(12) Uani 0.493(5) 1 d . U P A 1
H4A_2 H 0.413794 0.835667 0.168308 0.026 Uiso 0.493(5) 1 calc R U P A 1
H4AB_2 H 0.227865 0.877264 0.205217 0.026 Uiso 0.493(5) 1 calc R U P A 1
N1_102 N 0.3121(8) 0.7461(7) 0.2853(6) 0.0193(10) Uani 0.507(5) 1 d . U P A 2
C1_102 C 0.2946(16) 0.6117(15) 0.2539(14) 0.0204(12) Uani 0.507(5) 1 d . U P A
2
H1A_102 H 0.353767 0.535432 0.300082 0.025 Uiso 0.507(5) 1 calc R U P A 2
H1AB_102 H 0.182751 0.627630 0.271868 0.025 Uiso 0.507(5) 1 calc R U P A 2
C2_102 C 0.3594(11) 0.5822(10) 0.1269(9) 0.0241(13) Uani 0.507(5) 1 d . U P A 2
H2A_102 H 0.308623 0.535345 0.090195 0.029 Uiso 0.507(5) 1 calc R U P A 2
H2AB_102 H 0.474345 0.525839 0.111395 0.029 Uiso 0.507(5) 1 calc R U P A 2
C3_102 C 0.3173(13) 0.7340(10) 0.0777(12) 0.0249(13) Uani 0.507(5) 1 d . U P A
2
H3A_102 H 0.409755 0.734636 0.021709 0.030 Uiso 0.507(5) 1 calc R U P A 2
H3AB_102 H 0.229687 0.760177 0.034723 0.030 Uiso 0.507(5) 1 calc R U P A 2
C4_102 C 0.2732(11) 0.8287(8) 0.1765(7) 0.0241(12) Uani 0.507(5) 1 d . U P A 2
H4A_102 H 0.159438 0.889143 0.189677 0.029 Uiso 0.507(5) 1 calc R U P A 2
H4AB_102 H 0.332259 0.885319 0.161086 0.029 Uiso 0.507(5) 1 calc R U P A 2
C1_3 C 0.2870(10) 0.7755(8) 0.4038(7) 0.0235(12) Uani 0.493(5) 1 d . U P A 1
H1A_3 H 0.172895 0.827899 0.407299 0.028 Uiso 0.493(5) 1 calc R U P A 1
H1AB_3 H 0.331127 0.841619 0.411378 0.028 Uiso 0.493(5) 1 calc R U P A 1
C2_3 C 0.3091(10) 0.6869(8) 0.5103(7) 0.0254(13) Uani 0.493(5) 1 d . U P A 1
H2A_3 H 0.421477 0.644563 0.515737 0.030 Uiso 0.493(5) 1 calc R U P A 1
H2AB_3 H 0.276878 0.613358 0.500028 0.030 Uiso 0.493(5) 1 calc R U P A 1
C3_3 C 0.2097(10) 0.7733(9) 0.6255(7) 0.0315(13) Uani 0.493(5) 1 d . U P A 1
H3A_3 H 0.234225 0.852375 0.631210 0.038 Uiso 0.493(5) 1 calc R U P A 1
H3AB_3 H 0.096770 0.807986 0.623265 0.038 Uiso 0.493(5) 1 calc R U P A 1
C4_3 C 0.2430(12) 0.6898(11) 0.7341(7) 0.0390(18) Uani 0.493(5) 1 d . U P A 1
H4A_3 H 0.216123 0.612890 0.729475 0.058 Uiso 0.493(5) 1 calc R U P A 1
H4B_3 H 0.179636 0.746789 0.806426 0.058 Uiso 0.493(5) 1 calc R U P A 1
H4C_3 H 0.354773 0.655756 0.736453 0.058 Uiso 0.493(5) 1 calc R U P A 1
C1_103 C 0.2041(9) 0.8270(8) 0.3943(6) 0.0227(12) Uani 0.507(5) 1 d . U P A 2
H1A_103 H 0.094679 0.850009 0.387036 0.027 Uiso 0.507(5) 1 calc R U P A 2
H1AB_103 H 0.214523 0.913371 0.398680 0.027 Uiso 0.507(5) 1 calc R U P A 2
C2_103 C 0.2323(9) 0.7564(8) 0.5102(6) 0.0248(11) Uani 0.507(5) 1 d . U P A 2
H2A_103 H 0.217745 0.671669 0.508589 0.030 Uiso 0.507(5) 1 calc R U P A 2
H2AB_103 H 0.341781 0.731709 0.518287 0.030 Uiso 0.507(5) 1 calc R U P A 2
C3_103 C 0.1192(10) 0.8487(8) 0.6162(7) 0.0297(13) Uani 0.507(5) 1 d . U P A 2
H3A_103 H 0.010267 0.867702 0.610548 0.036 Uiso 0.507(5) 1 calc R U P A 2
H3AB_103 H 0.128058 0.936165 0.613602 0.036 Uiso 0.507(5) 1 calc R U P A 2
C4_103 C 0.1514(11) 0.7862(10) 0.7341(7) 0.0380(17) Uani 0.507(5) 1 d . U P A 2
H4A_103 H 0.145011 0.698597 0.736341 0.057 Uiso 0.507(5) 1 calc R U P A 2
H4B_103 H 0.073237 0.847299 0.799637 0.057 Uiso 0.507(5) 1 calc R U P A 2
H4C_103 H 0.256797 0.772437 0.742273 0.057 Uiso 0.507(5) 1 calc R U P A 2
N1_4 N 0.8253(4) 0.6529(3) 0.6719(3) 0.0244(7) Uani 1 1 d . . . . .
S1_4 S 0.81612(14) 0.67425(11) 0.53402(9) 0.0335(3) Uani 1 1 d . . . . .
O1_4 O 0.9497(7) 0.7243(9) 0.4731(6) 0.0254(16) Uani 0.475(12) 1 d . U P B 1
O2_4 O 0.8016(11) 0.5859(7) 0.4705(7) 0.0237(15) Uani 0.475(12) 1 d . U P B 1
O101_4 O 0.9444(7) 0.6607(9) 0.4601(6) 0.0248(15) Uani 0.525(12) 1 d . U P B 2
O102_4 O 0.7323(11) 0.5849(6) 0.4958(7) 0.0251(15) Uani 0.525(12) 1 d . U P B 2
F1_4 F 0.7056(10) 0.9317(7) 0.5426(7) 0.0202(15) Uani 0.475(12) 1 d . U P B 1
F2_4 F 0.5206(13) 0.8307(9) 0.5539(11) 0.0209(17) Uani 0.475(12) 1 d . U P B 1
F101_4 F 0.5142(12) 0.8675(8) 0.5558(10) 0.0210(15) Uani 0.525(12) 1 d . U P B
2
F102_4 F 0.6495(10) 0.9539(7) 0.5630(7) 0.0217(14) Uani 0.525(12) 1 d . U P B 2
C1_4 C 0.6485(4) 0.8374(3) 0.5837(3) 0.0182(6) Uani 1 1 d . . . . .
S2_4 S 0.67109(9) 0.78532(8) 0.73639(7) 0.0173(2) Uani 1 1 d . . . . .
O3_4 O 0.7124(4) 0.8721(3) 0.7986(3) 0.0293(7) Uani 1 1 d . . . . .
O4_4 O 0.5448(3) 0.7547(4) 0.7930(3) 0.0394(7) Uani 1 1 d . . . . .
N1_5 N 1.1324(4) 0.3175(3) 0.8342(3) 0.0189(6) Uani 1 1 d . . . . .
O4_5 O 1.0071(3) 0.3570(3) 1.0543(3) 0.0263(6) Uani 1 1 d . . . . .
F1_5 F 1.1425(3) 0.0610(2) 1.0033(2) 0.0329(5) Uani 1 1 d . . . . .
C1_5 C 1.2298(4) 0.1175(3) 0.9410(3) 0.0190(7) Uani 1 1 d . . . . .
S1_5 S 1.19244(12) 0.15993(8) 0.79008(8) 0.0268(2) Uani 1 1 d . . . . .
F2_5 F 1.3777(3) 0.0454(3) 0.9461(2) 0.0341(6) Uani 1 1 d . . . . .
O1_5 O 1.0447(9) 0.1362(7) 0.7851(7) 0.0206(14) Uani 0.525(12) 1 d . U P B 1
O2_5 O 1.3137(10) 0.1033(8) 0.7004(7) 0.0249(15) Uani 0.525(12) 1 d . U P B 1
O101_5 O 1.3607(11) 0.1222(8) 0.7075(8) 0.0269(17) Uani 0.475(12) 1 d . U P B 2
O102_5 O 1.1016(11) 0.1194(8) 0.7486(8) 0.0250(16) Uani 0.475(12) 1 d . U P B 2
O3_5 O 1.2740(3) 0.3395(3) 0.9918(2) 0.0289(6) Uani 1 1 d . . . . .
S2_5 S 1.15424(11) 0.30303(9) 0.97119(8) 0.0167(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1_5 2.137(3) . ?
Ag1 N1_4 2.138(3) . ?
C1_1 N1_2 1.497(10) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C1_101 N1_102 1.497(10) . ?
C1_101 H1A_101 0.9800 . ?
C1_101 H1B_101 0.9800 . ?
C1_101 H1C_101 0.9800 . ?
N1_2 C1_2 1.45(2) . ?
N1_2 C4_2 1.514(10) . ?
N1_2 C1_3 1.516(10) . ?
C1_2 C2_2 1.593(19) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.463(18) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.605(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
N1_102 C1_103 1.485(10) . ?
N1_102 C4_102 1.524(10) . ?
N1_102 C1_102 1.602(18) . ?
C1_102 C2_102 1.456(17) . ?
C1_102 H1A_102 0.9900 . ?
C1_102 H1AB_102 0.9900 . ?
C2_102 C3_102 1.633(16) . ?
C2_102 H2A_102 0.9900 . ?
C2_102 H2AB_102 0.9900 . ?
C3_102 C4_102 1.431(14) . ?
C3_102 H3A_102 0.9900 . ?
C3_102 H3AB_102 0.9900 . ?
C4_102 H4A_102 0.9900 . ?
C4_102 H4AB_102 0.9900 . ?
C1_3 C2_3 1.521(11) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C3_3 1.540(11) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2AB_3 0.9900 . ?
C3_3 C4_3 1.520(12) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_103 C2_103 1.525(10) . ?
C1_103 H1A_103 0.9900 . ?
C1_103 H1AB_103 0.9900 . ?
C2_103 C3_103 1.518(10) . ?
C2_103 H2A_103 0.9900 . ?
C2_103 H2AB_103 0.9900 . ?
C3_103 C4_103 1.519(11) . ?
C3_103 H3A_103 0.9900 . ?
C3_103 H3AB_103 0.9900 . ?
C4_103 H4A_103 0.9800 . ?
C4_103 H4B_103 0.9800 . ?
C4_103 H4C_103 0.9800 . ?
N1_4 S1_4 1.604(3) . ?
N1_4 S2_4 1.628(3) . ?
S1_4 O2_4 1.295(8) . ?
S1_4 O101_4 1.303(7) . ?
S1_4 O102_4 1.617(8) . ?
S1_4 O1_4 1.624(8) . ?
S1_4 C1_4 1.831(3) . ?
S1_4 S2_4 2.5069(13) . ?
F1_4 C1_4 1.385(8) . ?
F2_4 C1_4 1.367(12) . ?
F101_4 C1_4 1.291(11) . ?
F102_4 C1_4 1.285(8) . ?
C1_4 S2_4 1.846(3) . ?
S2_4 O4_4 1.420(3) . ?
S2_4 O3_4 1.425(3) . ?
N1_5 S2_5 1.619(3) . ?
N1_5 S1_5 1.623(3) . ?
O4_5 S2_5 1.432(3) . ?
F1_5 C1_5 1.327(4) . ?
C1_5 F2_5 1.310(4) . ?
C1_5 S1_5 1.839(3) . ?
C1_5 S2_5 1.852(3) . ?
S1_5 O102_5 1.297(8) . ?
S1_5 O2_5 1.325(8) . ?
S1_5 O1_5 1.556(7) . ?
S1_5 O101_5 1.592(9) . ?
S1_5 S2_5 2.5136(12) . ?
O3_5 S2_5 1.425(3) . ?

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
N1_5 Ag1 N1_4 166.64(14) . . ?
N1_2 C1_1 H1A_1 109.5 . . ?
N1_2 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_2 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N1_102 C1_101 H1A_101 109.5 . . ?
N1_102 C1_101 H1B_101 109.5 . . ?
H1A_101 C1_101 H1B_101 109.5 . . ?
N1_102 C1_101 H1C_101 109.5 . . ?
H1A_101 C1_101 H1C_101 109.5 . . ?
H1B_101 C1_101 H1C_101 109.5 . . ?
C1_2 N1_2 C1_1 114.1(8) . . ?
C1_2 N1_2 C4_2 103.0(9) . . ?
C1_1 N1_2 C4_2 110.7(6) . . ?
C1_2 N1_2 C1_3 107.6(8) . . ?
C1_1 N1_2 C1_3 110.2(6) . . ?
C4_2 N1_2 C1_3 111.0(6) . . ?
N1_2 C1_2 C2_2 102.7(11) . . ?
N1_2 C1_2 H1A_2 111.2 . . ?
C2_2 C1_2 H1A_2 111.2 . . ?
N1_2 C1_2 H1AB_2 111.2 . . ?
C2_2 C1_2 H1AB_2 111.2 . . ?
H1A_2 C1_2 H1AB_2 109.1 . . ?
C3_2 C2_2 C1_2 107.6(10) . . ?
C3_2 C2_2 H2A_2 110.2 . . ?
C1_2 C2_2 H2A_2 110.2 . . ?
C3_2 C2_2 H2AB_2 110.2 . . ?
C1_2 C2_2 H2AB_2 110.2 . . ?
H2A_2 C2_2 H2AB_2 108.5 . . ?
C2_2 C3_2 C4_2 103.3(9) . . ?
C2_2 C3_2 H3A_2 111.1 . . ?
C4_2 C3_2 H3A_2 111.1 . . ?
C2_2 C3_2 H3AB_2 111.1 . . ?
C4_2 C3_2 H3AB_2 111.1 . . ?
H3A_2 C3_2 H3AB_2 109.1 . . ?
N1_2 C4_2 C3_2 104.6(6) . . ?
N1_2 C4_2 H4A_2 110.8 . . ?
C3_2 C4_2 H4A_2 110.8 . . ?
N1_2 C4_2 H4AB_2 110.8 . . ?
C3_2 C4_2 H4AB_2 110.8 . . ?
H4A_2 C4_2 H4AB_2 108.9 . . ?
C1_103 N1_102 C1_101 111.9(6) . . ?
C1_103 N1_102 C4_102 109.4(6) . . ?
C1_101 N1_102 C4_102 108.5(6) . . ?
C1_103 N1_102 C1_102 115.6(7) . . ?
C1_101 N1_102 C1_102 108.6(8) . . ?
C4_102 N1_102 C1_102 102.2(8) . . ?
C2_102 C1_102 N1_102 105.2(11) . . ?
C2_102 C1_102 H1A_102 110.7 . . ?
N1_102 C1_102 H1A_102 110.7 . . ?
C2_102 C1_102 H1AB_102 110.7 . . ?
N1_102 C1_102 H1AB_102 110.7 . . ?
H1A_102 C1_102 H1AB_102 108.8 . . ?
C1_102 C2_102 C3_102 102.1(9) . . ?
C1_102 C2_102 H2A_102 111.4 . . ?
C3_102 C2_102 H2A_102 111.4 . . ?
C1_102 C2_102 H2AB_102 111.4 . . ?
C3_102 C2_102 H2AB_102 111.4 . . ?
H2A_102 C2_102 H2AB_102 109.2 . . ?
C4_102 C3_102 C2_102 109.1(9) . . ?
C4_102 C3_102 H3A_102 109.9 . . ?
C2_102 C3_102 H3A_102 109.9 . . ?
C4_102 C3_102 H3AB_102 109.9 . . ?
C2_102 C3_102 H3AB_102 109.9 . . ?
H3A_102 C3_102 H3AB_102 108.3 . . ?
C3_102 C4_102 N1_102 107.2(7) . . ?
C3_102 C4_102 H4A_102 110.3 . . ?
N1_102 C4_102 H4A_102 110.3 . . ?
C3_102 C4_102 H4AB_102 110.3 . . ?
N1_102 C4_102 H4AB_102 110.3 . . ?
H4A_102 C4_102 H4AB_102 108.5 . . ?
N1_2 C1_3 C2_3 115.9(6) . . ?
N1_2 C1_3 H1A_3 108.3 . . ?
C2_3 C1_3 H1A_3 108.3 . . ?
N1_2 C1_3 H1AB_3 108.3 . . ?
C2_3 C1_3 H1AB_3 108.3 . . ?
H1A_3 C1_3 H1AB_3 107.4 . . ?
C1_3 C2_3 C3_3 110.0(7) . . ?
C1_3 C2_3 H2A_3 109.7 . . ?
C3_3 C2_3 H2A_3 109.7 . . ?
C1_3 C2_3 H2AB_3 109.7 . . ?
C3_3 C2_3 H2AB_3 109.7 . . ?
H2A_3 C2_3 H2AB_3 108.2 . . ?
C4_3 C3_3 C2_3 110.7(7) . . ?
C4_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C4_3 C3_3 H3AB_3 109.5 . . ?
C2_3 C3_3 H3AB_3 109.5 . . ?
H3A_3 C3_3 H3AB_3 108.1 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N1_102 C1_103 C2_103 114.7(6) . . ?
N1_102 C1_103 H1A_103 108.6 . . ?
C2_103 C1_103 H1A_103 108.6 . . ?
N1_102 C1_103 H1AB_103 108.6 . . ?
C2_103 C1_103 H1AB_103 108.6 . . ?
H1A_103 C1_103 H1AB_103 107.6 . . ?
C3_103 C2_103 C1_103 110.6(7) . . ?
C3_103 C2_103 H2A_103 109.5 . . ?
C1_103 C2_103 H2A_103 109.5 . . ?
C3_103 C2_103 H2AB_103 109.5 . . ?
C1_103 C2_103 H2AB_103 109.5 . . ?
H2A_103 C2_103 H2AB_103 108.1 . . ?
C2_103 C3_103 C4_103 112.2(7) . . ?
C2_103 C3_103 H3A_103 109.2 . . ?
C4_103 C3_103 H3A_103 109.2 . . ?
C2_103 C3_103 H3AB_103 109.2 . . ?
C4_103 C3_103 H3AB_103 109.2 . . ?
H3A_103 C3_103 H3AB_103 107.9 . . ?
C3_103 C4_103 H4A_103 109.5 . . ?
C3_103 C4_103 H4B_103 109.5 . . ?
H4A_103 C4_103 H4B_103 109.5 . . ?
C3_103 C4_103 H4C_103 109.5 . . ?
H4A_103 C4_103 H4C_103 109.5 . . ?
H4B_103 C4_103 H4C_103 109.5 . . ?
S1_4 N1_4 S2_4 101.72(16) . . ?
S1_4 N1_4 Ag1 130.24(18) . . ?
S2_4 N1_4 Ag1 128.02(17) . . ?
O2_4 S1_4 N1_4 120.9(4) . . ?
O101_4 S1_4 N1_4 117.3(3) . . ?
O101_4 S1_4 O102_4 114.4(4) . . ?
N1_4 S1_4 O102_4 108.0(3) . . ?
O2_4 S1_4 O1_4 115.4(4) . . ?
N1_4 S1_4 O1_4 107.9(3) . . ?
O2_4 S1_4 C1_4 120.4(4) . . ?
O101_4 S1_4 C1_4 124.4(4) . . ?
N1_4 S1_4 C1_4 86.58(15) . . ?
O102_4 S1_4 C1_4 102.2(3) . . ?
O1_4 S1_4 C1_4 101.0(3) . . ?
O2_4 S1_4 S2_4 131.2(5) . . ?
O101_4 S1_4 S2_4 137.1(4) . . ?
N1_4 S1_4 S2_4 39.48(11) . . ?
O102_4 S1_4 S2_4 108.1(3) . . ?
O1_4 S1_4 S2_4 113.4(3) . . ?
C1_4 S1_4 S2_4 47.28(10) . . ?
F102_4 C1_4 F101_4 95.8(6) . . ?
F2_4 C1_4 F1_4 124.4(6) . . ?
F102_4 C1_4 S1_4 124.4(4) . . ?
F101_4 C1_4 S1_4 121.1(4) . . ?
F2_4 C1_4 S1_4 106.8(4) . . ?
F1_4 C1_4 S1_4 103.4(4) . . ?
F102_4 C1_4 S2_4 113.4(4) . . ?
F101_4 C1_4 S2_4 118.0(5) . . ?
F2_4 C1_4 S2_4 112.6(5) . . ?
F1_4 C1_4 S2_4 115.1(4) . . ?
S1_4 C1_4 S2_4 85.96(13) . . ?
O4_4 S2_4 O3_4 118.9(2) . . ?
O4_4 S2_4 N1_4 113.4(2) . . ?
O3_4 S2_4 N1_4 111.86(19) . . ?
O4_4 S2_4 C1_4 110.06(16) . . ?
O3_4 S2_4 C1_4 112.38(17) . . ?
N1_4 S2_4 C1_4 85.39(15) . . ?
O4_4 S2_4 S1_4 117.30(14) . . ?
O3_4 S2_4 S1_4 123.76(15) . . ?
N1_4 S2_4 S1_4 38.80(11) . . ?
C1_4 S2_4 S1_4 46.76(10) . . ?
S2_5 N1_5 S1_5 101.63(16) . . ?
S2_5 N1_5 Ag1 127.49(17) . . ?
S1_5 N1_5 Ag1 128.48(16) . . ?
F2_5 C1_5 F1_5 109.7(3) . . ?
F2_5 C1_5 S1_5 114.9(3) . . ?
F1_5 C1_5 S1_5 114.4(2) . . ?
F2_5 C1_5 S2_5 115.7(3) . . ?
F1_5 C1_5 S2_5 114.8(2) . . ?
S1_5 C1_5 S2_5 85.82(14) . . ?
O2_5 S1_5 O1_5 115.9(4) . . ?
O102_5 S1_5 O101_5 115.5(4) . . ?
O102_5 S1_5 N1_5 121.1(4) . . ?
O2_5 S1_5 N1_5 120.5(4) . . ?
O1_5 S1_5 N1_5 107.6(3) . . ?
O101_5 S1_5 N1_5 104.3(3) . . ?
O102_5 S1_5 C1_5 119.6(4) . . ?
O2_5 S1_5 C1_5 116.8(4) . . ?
O1_5 S1_5 C1_5 105.2(3) . . ?
O101_5 S1_5 C1_5 105.4(4) . . ?
N1_5 S1_5 C1_5 86.42(15) . . ?
O102_5 S1_5 S2_5 133.5(4) . . ?
O2_5 S1_5 S2_5 131.6(4) . . ?
O1_5 S1_5 S2_5 112.5(3) . . ?
O101_5 S1_5 S2_5 110.9(3) . . ?
N1_5 S1_5 S2_5 39.12(10) . . ?
C1_5 S1_5 S2_5 47.30(10) . . ?
O3_5 S2_5 O4_5 117.58(18) . . ?
O3_5 S2_5 N1_5 112.77(17) . . ?
O4_5 S2_5 N1_5 112.47(18) . . ?
O3_5 S2_5 C1_5 111.72(17) . . ?
O4_5 S2_5 C1_5 112.03(17) . . ?
N1_5 S2_5 C1_5 86.11(15) . . ?
O3_5 S2_5 S1_5 121.61(13) . . ?
O4_5 S2_5 S1_5 120.73(14) . . ?
N1_5 S2_5 S1_5 39.24(10) . . ?
C1_5 S2_5 S1_5 46.87(11) . . ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.214

