# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_230305li_lidz275802_0m
_database_code_depnum_ccdc_archive 'CCDC 2408326'
loop_
_audit_author_name
_audit_author_address
'zhikai shen'
;nanjing university
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         C17H22CrF3N2O6S
_chemical_formula_sum            C17H22CrF3N2O6S
_chemical_formula_weight         807.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   9.0515(5)
_cell_length_b                   11.5963(7)
_cell_length_c                   15.9542(9)
_cell_angle_alpha                70.366(2)
_cell_angle_beta                 89.852(2)
_cell_angle_gamma                81.103(2)
_cell_volume                     1556.08(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8757.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14757
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5218
_reflns_number_total             7115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.068
_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)+(0.0252P)²+2.6441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Same fragment restrains
{S1A, F1A, F2A, F3A, O1A, O2A, O3A, C1A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S1, F1, F2, F3, O1, O2, O3, C1}
3. Others
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C1A)=1-
 FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C1)=FVAR(1)
4.a Free rotating group:
 O13(H13A,H13B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
4.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.25191(6) 0.47346(5) 0.74496(3) 0.02436(13) Uani 1 1 d . . . . .
S2 S 0.10905(9) 0.63266(8) 0.86890(5) 0.02837(19) Uani 1 1 d . . . . .
F4 F 0.2832(3) 0.7923(2) 0.79136(18) 0.0644(8) Uani 1 1 d . . . . .
F5 F 0.1298(4) 0.8483(2) 0.87814(19) 0.0765(9) Uani 1 1 d . . . . .
F6 F 0.0515(4) 0.8535(2) 0.74956(19) 0.0803(9) Uani 1 1 d . . . . .
O4 O 0.1031(3) 0.3586(2) 0.77815(15) 0.0338(6) Uani 1 1 d . . . . .
H4 H 0.014394 0.370540 0.757842 0.051 Uiso 1 1 calc R U . . .
O5 O 0.2380(2) 0.6167(2) 0.62909(14) 0.0293(5) Uani 1 1 d . . . . .
H5 H 0.181955 0.630550 0.583721 0.044 Uiso 1 1 calc R U . . .
O6 O 0.3619(3) 0.3684(2) 0.68271(15) 0.0314(5) Uani 1 1 d . . . . .
H6A H 0.299530 0.331596 0.663375 0.047 Uiso 1 1 d R U . . .
H6B H 0.422390 0.307896 0.720925 0.047 Uiso 1 1 d R U . . .
O7 O 0.1225(3) 0.5891(2) 0.79190(15) 0.0329(5) Uani 1 1 d . . . . .
O8 O 0.2278(3) 0.5750(2) 0.93522(16) 0.0376(6) Uani 1 1 d . . . . .
O9 O -0.0397(3) 0.6440(3) 0.89672(18) 0.0442(7) Uani 1 1 d . . . . .
N1 N 0.3345(3) 0.3610(2) 0.86280(17) 0.0273(6) Uani 1 1 d . . . . .
N2 N 0.4344(3) 0.5423(2) 0.75449(17) 0.0252(6) Uani 1 1 d . . . . .
C2 C -0.0104(5) 0.2713(4) 0.9188(3) 0.0495(11) Uani 1 1 d . . . . .
H2A H -0.021497 0.352688 0.926230 0.074 Uiso 1 1 calc R U . . .
H2B H 0.005339 0.205956 0.977483 0.074 Uiso 1 1 calc R U . . .
H2C H -0.101204 0.264816 0.888566 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1230(4) 0.2564(3) 0.8636(2) 0.0338(8) Uani 1 1 d . . . . .
C4 C 0.1415(5) 0.1350(4) 0.8446(3) 0.0464(10) Uani 1 1 d . . . . .
H4A H 0.050011 0.130741 0.813787 0.070 Uiso 1 1 calc R U . . .
H4B H 0.160002 0.065165 0.900826 0.070 Uiso 1 1 calc R U . . .
H4C H 0.226372 0.131015 0.806818 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2650(4) 0.2674(3) 0.9086(2) 0.0329(8) Uani 1 1 d . . . . .
C6 C 0.3255(5) 0.1882(4) 0.9915(3) 0.0473(11) Uani 1 1 d . . . . .
H6 H 0.278010 0.120674 1.024714 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4556(5) 0.2088(4) 1.0250(3) 0.0508(11) Uani 1 1 d . . . . .
H7 H 0.497621 0.155325 1.081793 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5254(5) 0.3068(3) 0.9764(2) 0.0413(9) Uani 1 1 d . . . . .
H8 H 0.615158 0.320864 0.999258 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4622(4) 0.3830(3) 0.8946(2) 0.0282(7) Uani 1 1 d . . . . .
C10 C 0.5185(4) 0.4912(3) 0.8325(2) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.6417(4) 0.5406(3) 0.8456(2) 0.0321(8) Uani 1 1 d . . . . .
H11 H 0.700282 0.506862 0.900256 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6779(4) 0.6410(3) 0.7769(3) 0.0377(9) Uani 1 1 d . . . . .
H12 H 0.762301 0.676776 0.784438 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5926(4) 0.6895(3) 0.6976(2) 0.0339(8) Uani 1 1 d . . . . .
H13 H 0.618758 0.757558 0.650438 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4692(4) 0.6383(3) 0.6874(2) 0.0258(7) Uani 1 1 d . . . . .
C15 C 0.3685(4) 0.6803(3) 0.6031(2) 0.0274(7) Uani 1 1 d . . . . .
C16 C 0.4479(4) 0.6375(4) 0.5326(2) 0.0390(9) Uani 1 1 d . . . . .
H16A H 0.477470 0.547152 0.555793 0.059 Uiso 1 1 calc R U . . .
H16B H 0.537200 0.676815 0.516855 0.059 Uiso 1 1 calc R U . . .
H16C H 0.380392 0.660952 0.479562 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3129(4) 0.8189(3) 0.5703(2) 0.0364(8) Uani 1 1 d . . . . .
H17A H 0.244034 0.841149 0.517972 0.055 Uiso 1 1 calc R U . . .
H17B H 0.398188 0.863307 0.554161 0.055 Uiso 1 1 calc R U . . .
H17C H 0.260442 0.841972 0.617612 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1443(5) 0.7913(4) 0.8183(3) 0.0476(10) Uani 1 1 d . . . . .
S3 S -0.09197(10) 0.68736(9) 0.48307(6) 0.0358(2) Uani 1 1 d . . . . .
F7 F -0.0823(4) 0.8529(4) 0.5568(3) 0.1311(17) Uani 1 1 d . . . . .
F8 F -0.0847(5) 0.9224(3) 0.4182(3) 0.142(2) Uani 1 1 d . . . . .
F9 F -0.2854(3) 0.8780(2) 0.4823(2) 0.0782(9) Uani 1 1 d . . . . .
O10 O -0.1579(4) 0.6195(3) 0.5608(2) 0.0793(12) Uani 1 1 d . . . . .
O11 O 0.0687(3) 0.6645(3) 0.48569(17) 0.0451(7) Uani 1 1 d . . . . .
O12 O -0.1581(4) 0.6940(4) 0.4008(3) 0.0894(13) Uani 1 1 d . . . . .
C19 C -0.1379(5) 0.8447(4) 0.4825(4) 0.0641(14) Uani 1 1 d . . . . .
O13 O -0.1545(3) 0.4035(3) 0.70415(19) 0.0513(8) Uani 1 1 d G . . . .
H13A H -0.181677 0.335709 0.702108 0.077 Uiso 1 1 d G U . . .
H13B H -0.148612 0.453931 0.650179 0.077 Uiso 1 1 d G U . . .
S1 S 0.6462(3) 0.1188(2) 0.7961(2) 0.0401(6) Uani 0.744(6) 1 d D . P A 1
F1 F 0.6992(8) -0.0812(4) 0.7567(4) 0.109(2) Uani 0.744(6) 1 d D . P A 1
F2 F 0.7993(6) 0.0685(5) 0.6709(3) 0.112(2) Uani 0.744(6) 1 d D . P A 1
F3 F 0.5623(13) 0.0699(11) 0.6595(6) 0.123(4) Uani 0.744(6) 1 d D . P A 1
O1 O 0.5128(4) 0.0816(4) 0.8356(3) 0.0601(13) Uani 0.744(6) 1 d D . P A 1
O2 O 0.7785(8) 0.0780(5) 0.8528(4) 0.0652(18) Uani 0.744(6) 1 d D . P A 1
O3 O 0.6275(4) 0.2482(3) 0.7394(3) 0.0515(12) Uani 0.744(6) 1 d D . P A 1
C1 C 0.6785(11) 0.0399(8) 0.7159(6) 0.068(3) Uani 0.744(6) 1 d D . P A 1
S1A S 0.6792(9) 0.1113(8) 0.7664(5) 0.0402(16) Uani 0.256(6) 1 d D . P A 2
F1A F 0.540(2) -0.0631(12) 0.7599(8) 0.097(6) Uani 0.256(6) 1 d D . P A 2
F2A F 0.7251(17) -0.0404(15) 0.6774(12) 0.102(6) Uani 0.256(6) 1 d D . P A 2
F3A F 0.533(2) 0.088(3) 0.6372(13) 0.074(6) Uani 0.256(6) 1 d D . P A 2
O1A O 0.5398(15) 0.1682(13) 0.7917(9) 0.063(5) Uani 0.256(6) 1 d D . P A 2
O2A O 0.7710(19) 0.0261(14) 0.8402(10) 0.053(4) Uani 0.256(6) 1 d D . P A 2
O3A O 0.7524(16) 0.1968(12) 0.6981(8) 0.072(5) Uani 0.256(6) 1 d D . P A 2
C1A C 0.615(2) 0.0177(15) 0.7096(10) 0.054(7) Uani 0.256(6) 1 d D . P A 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
Cr1 O4 1.987(2) . ?
Cr1 O5 2.017(2) . ?
Cr1 O6 1.974(2) . ?
Cr1 O7 1.979(2) . ?
Cr1 N1 1.963(3) . ?
Cr1 N2 1.970(3) . ?
S2 O7 1.475(2) . ?
S2 O8 1.425(2) . ?
S2 O9 1.418(3) . ?
S2 C18 1.822(4) . ?
F4 C18 1.328(5) . ?
F5 C18 1.327(4) . ?
F6 C18 1.309(5) . ?
O4 H4 0.8400 . ?
O4 C3 1.464(4) . ?
O5 H5 0.8400 . ?
O5 C15 1.473(4) . ?
O6 H6A 0.8714 . ?
O6 H6B 0.8714 . ?
N1 C5 1.335(4) . ?
N1 C9 1.357(4) . ?
N2 C10 1.361(4) . ?
N2 C14 1.337(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.516(5) . ?
C3 C4 1.522(5) . ?
C3 C5 1.517(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(4) . ?
C9 C10 1.475(4) . ?
C10 C11 1.376(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 C15 1.519(4) . ?
C15 C16 1.512(5) . ?
C15 C17 1.516(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S3 O10 1.414(3) . ?
S3 O11 1.435(3) . ?
S3 O12 1.417(3) . ?
S3 C19 1.804(5) . ?
F7 C19 1.327(6) . ?
F8 C19 1.268(6) . ?
F9 C19 1.331(5) . ?
O13 H13A 0.8700 . ?
O13 H13B 0.8701 . ?
S1 O1 1.420(4) . ?
S1 O2 1.421(5) . ?
S1 O3 1.452(4) . ?
S1 C1 1.806(9) . ?
F1 C1 1.318(9) . ?
F2 C1 1.330(10) . ?
F3 C1 1.311(11) . ?
S1A O1A 1.452(12) . ?
S1A O2A 1.422(12) . ?
S1A O3A 1.443(11) . ?
S1A C1A 1.789(15) . ?
F1A C1A 1.292(16) . ?
F2A C1A 1.318(18) . ?
F3A C1A 1.314(17) . ?

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
O4 Cr1 O5 123.54(9) . . ?
O6 Cr1 O4 89.45(10) . . ?
O6 Cr1 O5 87.65(10) . . ?
O6 Cr1 O7 171.83(10) . . ?
O7 Cr1 O4 89.27(11) . . ?
O7 Cr1 O5 86.34(10) . . ?
N1 Cr1 O4 78.68(10) . . ?
N1 Cr1 O5 157.78(10) . . ?
N1 Cr1 O6 93.06(11) . . ?
N1 Cr1 O7 94.60(11) . . ?
N1 Cr1 N2 79.82(11) . . ?
N2 Cr1 O4 158.43(10) . . ?
N2 Cr1 O5 77.97(10) . . ?
N2 Cr1 O6 90.02(11) . . ?
N2 Cr1 O7 94.13(11) . . ?
O7 S2 C18 100.99(17) . . ?
O8 S2 O7 113.40(15) . . ?
O8 S2 C18 104.14(19) . . ?
O9 S2 O7 112.28(15) . . ?
O9 S2 O8 118.39(16) . . ?
O9 S2 C18 105.28(19) . . ?
Cr1 O4 H4 128.2 . . ?
C3 O4 Cr1 119.71(19) . . ?
C3 O4 H4 109.5 . . ?
Cr1 O5 H5 127.6 . . ?
C15 O5 Cr1 118.91(18) . . ?
C15 O5 H5 109.5 . . ?
Cr1 O6 H6A 109.5 . . ?
Cr1 O6 H6B 109.3 . . ?
H6A O6 H6B 104.4 . . ?
S2 O7 Cr1 141.97(15) . . ?
C5 N1 Cr1 120.1(2) . . ?
C5 N1 C9 122.5(3) . . ?
C9 N1 Cr1 117.4(2) . . ?
C10 N2 Cr1 117.2(2) . . ?
C14 N2 Cr1 120.4(2) . . ?
C14 N2 C10 122.3(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
O4 C3 C2 109.2(3) . . ?
O4 C3 C4 108.1(3) . . ?
O4 C3 C5 105.8(3) . . ?
C2 C3 C4 112.4(3) . . ?
C2 C3 C5 110.5(3) . . ?
C5 C3 C4 110.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C3 115.7(3) . . ?
N1 C5 C6 119.3(3) . . ?
C6 C5 C3 124.9(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 119.9(3) . . ?
N1 C9 C10 112.9(3) . . ?
C8 C9 C10 127.3(3) . . ?
N2 C10 C9 112.5(3) . . ?
N2 C10 C11 120.0(3) . . ?
C11 C10 C9 127.5(3) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.1(3) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
N2 C14 C13 119.4(3) . . ?
N2 C14 C15 115.8(3) . . ?
C13 C14 C15 124.8(3) . . ?
O5 C15 C14 105.0(2) . . ?
O5 C15 C16 109.1(3) . . ?
O5 C15 C17 108.0(3) . . ?
C16 C15 C14 109.9(3) . . ?
C16 C15 C17 112.4(3) . . ?
C17 C15 C14 112.3(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F4 C18 S2 110.7(3) . . ?
F5 C18 S2 109.5(3) . . ?
F5 C18 F4 107.4(4) . . ?
F6 C18 S2 111.3(3) . . ?
F6 C18 F4 108.4(4) . . ?
F6 C18 F5 109.3(4) . . ?
O10 S3 O11 115.6(2) . . ?
O10 S3 O12 116.2(3) . . ?
O10 S3 C19 102.6(2) . . ?
O11 S3 C19 104.2(2) . . ?
O12 S3 O11 112.9(2) . . ?
O12 S3 C19 103.0(3) . . ?
F7 C19 S3 109.9(4) . . ?
F7 C19 F9 105.7(5) . . ?
F8 C19 S3 113.1(4) . . ?
F8 C19 F7 106.8(5) . . ?
F8 C19 F9 110.1(4) . . ?
F9 C19 S3 110.9(3) . . ?
H13A O13 H13B 109.4 . . ?
O1 S1 O2 116.3(4) . . ?
O1 S1 O3 113.8(3) . . ?
O1 S1 C1 103.9(4) . . ?
O2 S1 O3 114.2(3) . . ?
O2 S1 C1 104.6(4) . . ?
O3 S1 C1 101.9(4) . . ?
F1 C1 S1 110.1(6) . . ?
F1 C1 F2 108.1(7) . . ?
F2 C1 S1 111.2(7) . . ?
F3 C1 S1 110.3(8) . . ?
F3 C1 F1 108.0(10) . . ?
F3 C1 F2 109.1(8) . . ?
O1A S1A C1A 101.9(9) . . ?
O2A S1A O1A 113.5(10) . . ?
O2A S1A O3A 117.0(11) . . ?
O2A S1A C1A 105.1(10) . . ?
O3A S1A O1A 114.0(10) . . ?
O3A S1A C1A 103.0(8) . . ?
F1A C1A S1A 112.3(10) . . ?
F1A C1A F2A 108.8(15) . . ?
F1A C1A F3A 110.2(19) . . ?
F2A C1A S1A 112.4(15) . . ?
F3A C1A S1A 110.5(17) . . ?
F3A C1A F2A 102.3(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O13 0.84 1.68 2.515(4) 172.5 . yes
O5 H5 O11 0.84 1.77 2.606(3) 177.5 . yes
O6 H6A O12 0.87 1.76 2.603(4) 161.4 2_566 yes
O6 H6B O3 0.87 1.87 2.582(4) 138.3 . yes
O6 H6B O1A 0.87 1.81 2.674(13) 171.6 . yes
O13 H13A O3 0.87 2.12 2.805(4) 135.1 1_455 yes
O13 H13A O3A 0.87 1.82 2.692(12) 177.4 1_455 yes
O13 H13B O10 0.87 1.96 2.763(4) 153.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O4 C3 C2 119.5(3) . . . . ?
Cr1 O4 C3 C4 -117.9(3) . . . . ?
Cr1 O4 C3 C5 0.5(4) . . . . ?
Cr1 O5 C15 C14 -15.0(3) . . . . ?
Cr1 O5 C15 C16 102.7(3) . . . . ?
Cr1 O5 C15 C17 -134.9(2) . . . . ?
Cr1 N1 C5 C3 -0.1(4) . . . . ?
Cr1 N1 C5 C6 179.5(3) . . . . ?
Cr1 N1 C9 C8 -179.6(3) . . . . ?
Cr1 N1 C9 C10 -0.3(4) . . . . ?
Cr1 N2 C10 C9 5.1(4) . . . . ?
Cr1 N2 C10 C11 -175.6(3) . . . . ?
Cr1 N2 C14 C13 176.3(3) . . . . ?
Cr1 N2 C14 C15 -5.4(4) . . . . ?
O4 C3 C5 N1 -0.3(4) . . . . ?
O4 C3 C5 C6 -179.8(4) . . . . ?
O7 S2 C18 F4 -64.6(3) . . . . ?
O7 S2 C18 F5 177.1(3) . . . . ?
O7 S2 C18 F6 56.1(3) . . . . ?
O8 S2 O7 Cr1 0.2(3) . . . . ?
O8 S2 C18 F4 53.2(3) . . . . ?
O8 S2 C18 F5 -65.1(4) . . . . ?
O8 S2 C18 F6 173.9(3) . . . . ?
O9 S2 O7 Cr1 -137.3(2) . . . . ?
O9 S2 C18 F4 178.5(3) . . . . ?
O9 S2 C18 F5 60.2(4) . . . . ?
O9 S2 C18 F6 -60.8(3) . . . . ?
N1 C5 C6 C7 0.6(6) . . . . ?
N1 C9 C10 N2 -3.0(4) . . . . ?
N1 C9 C10 C11 177.7(3) . . . . ?
N2 C10 C11 C12 -1.3(5) . . . . ?
N2 C14 C15 O5 12.5(4) . . . . ?
N2 C14 C15 C16 -104.7(3) . . . . ?
N2 C14 C15 C17 129.5(3) . . . . ?
C2 C3 C5 N1 -118.4(4) . . . . ?
C2 C3 C5 C6 62.0(5) . . . . ?
C3 C5 C6 C7 -179.9(4) . . . . ?
C4 C3 C5 N1 116.5(4) . . . . ?
C4 C3 C5 C6 -63.0(5) . . . . ?
C5 N1 C9 C8 0.8(5) . . . . ?
C5 N1 C9 C10 -180.0(3) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C7 C8 C9 N1 -0.5(6) . . . . ?
C7 C8 C9 C10 -179.6(4) . . . . ?
C8 C9 C10 N2 176.2(4) . . . . ?
C8 C9 C10 C11 -3.1(6) . . . . ?
C9 N1 C5 C3 179.6(3) . . . . ?
C9 N1 C5 C6 -0.8(5) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
C10 N2 C14 C13 -1.3(5) . . . . ?
C10 N2 C14 C15 177.0(3) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 N2 -0.1(5) . . . . ?
C12 C13 C14 C15 -178.3(3) . . . . ?
C13 C14 C15 O5 -169.3(3) . . . . ?
C13 C14 C15 C16 73.5(4) . . . . ?
C13 C14 C15 C17 -52.3(5) . . . . ?
C14 N2 C10 C9 -177.3(3) . . . . ?
C14 N2 C10 C11 2.0(5) . . . . ?
C18 S2 O7 Cr1 111.0(3) . . . . ?
O10 S3 C19 F7 58.9(4) . . . . ?
O10 S3 C19 F8 178.1(4) . . . . ?
O10 S3 C19 F9 -57.6(4) . . . . ?
O11 S3 C19 F7 -62.0(4) . . . . ?
O11 S3 C19 F8 57.3(5) . . . . ?
O11 S3 C19 F9 -178.5(4) . . . . ?
O12 S3 C19 F7 180.0(4) . . . . ?
O12 S3 C19 F8 -60.8(5) . . . . ?
O12 S3 C19 F9 63.5(4) . . . . ?
O1 S1 C1 F1 -61.9(7) . . . . ?
O1 S1 C1 F2 178.3(5) . . . . ?
O1 S1 C1 F3 57.2(8) . . . . ?
O2 S1 C1 F1 60.5(8) . . . . ?
O2 S1 C1 F2 -59.3(7) . . . . ?
O2 S1 C1 F3 179.6(8) . . . . ?
O3 S1 C1 F1 179.6(6) . . . . ?
O3 S1 C1 F2 59.9(6) . . . . ?
O3 S1 C1 F3 -61.3(9) . . . . ?
O1A S1A C1A F1A -59.2(18) . . . . ?
O1A S1A C1A F2A 177.7(14) . . . . ?
O1A S1A C1A F3A 64.2(17) . . . . ?
O2A S1A C1A F1A 59.4(19) . . . . ?
O2A S1A C1A F2A -63.6(17) . . . . ?
O2A S1A C1A F3A -177.2(17) . . . . ?
O3A S1A C1A F1A -177.6(16) . . . . ?
O3A S1A C1A F2A 59.4(16) . . . . ?
O3A S1A C1A F3A -54.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
