# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_lf353
_database_code_depnum_ccdc_archive 'CCDC 2160311'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;STU Bratislava
Slovakia
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H10 F6 O2 S2'
_chemical_formula_sum            'C22 H10 F6 O2 S2'
_chemical_formula_weight         484.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.0665(2)
_cell_length_b                   5.6344(2)
_cell_length_c                   16.7821(5)
_cell_angle_alpha                90.205(2)
_cell_angle_beta                 96.900(2)
_cell_angle_gamma                96.296(2)
_cell_volume                     472.67(3)
_cell_formula_units_Z            1

_cell_measurement_temperature    100
_cell_measurement_reflns_used    37919
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      72.38

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             244
_exptl_absorpt_coefficient_mu    3.28


_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_T_max  0.5992

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;

#-------------------------------------------------------------------------------
# EXPERIMENTAL DATA
#-------------------------------------------------------------------------------

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 HPAD
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 6492 frames, detector distance = 40 mm
;
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976

_diffrn_reflns_number            19485
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         71.33
_diffrn_reflns_theta_full        71.33
_diffrn_reflns_av_unetI/netI     0.0058
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19


_reflns_d_resolution_high        0.814
_reflns_d_resolution_low         16.658

_reflns_limit_h_min              -6
_reflns_limit_h_max              6
_reflns_limit_k_min              -6
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              20



_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1775
_reflns_number_total             1796
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+0.5091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8)
;
_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
C1 C 0.3286(4) 0.5331(4) 0.62735(13) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.1747(5) 0.7307(4) 0.62850(14) 0.0222(5) Uani 1 1 d . . . . .
H2 H 0.208287 0.839857 0.671174 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0225(5) 0.7601(4) 0.56690(14) 0.0220(5) Uani 1 1 d . . . . .
H3 H -0.121934 0.888969 0.568421 0.026 Uiso 1 1 calc R . . . .
C4 C -0.2791(4) 0.6236(4) 0.43690(14) 0.0212(5) Uani 1 1 d . . . . .
H4 H -0.381537 0.750477 0.438183 0.025 Uiso 1 1 calc R . . . .
C5 C -0.0765(4) 0.5978(4) 0.50141(13) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.5323(4) 0.5012(4) 0.69543(14) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.5900(4) 0.6374(4) 0.76475(14) 0.0218(5) Uani 1 1 d . . . . .
H7 H 0.503021 0.769382 0.774812 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7936(4) 0.5572(4) 0.81884(14) 0.0215(5) Uani 1 1 d . . . . .
H8 H 0.855047 0.630146 0.868403 0.026 Uiso 1 1 calc R . . . .
C9 C 0.8930(4) 0.3584(4) 0.79062(13) 0.0190(5) Uani 1 1 d . . . . .
C10 C 1.0995(4) 0.2232(4) 0.82750(13) 0.0205(5) Uani 1 1 d . . . . .
C11 C 1.2206(5) 0.2901(4) 0.91455(14) 0.0250(5) Uani 1 1 d . . . . .
F1 F 1.4224(3) 0.1661(3) 0.93774(10) 0.0399(4) Uani 1 1 d . . . . .
F2 F 1.0358(3) 0.2448(3) 0.96473(9) 0.0360(4) Uani 1 1 d . . . . .
F3 F 1.3106(3) 0.5222(3) 0.92309(8) 0.0291(4) Uani 1 1 d . . . . .
O1 O 1.1779(3) 0.0553(3) 0.79509(11) 0.0289(4) Uani 1 1 d . . . . .
S1 S 0.73052(10) 0.27058(9) 0.69681(3) 0.0201(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
C1 C2 1.429(3) . ?
C1 C4 1.373(3) 2_566 ?
C1 C6 1.470(3) . ?
C2 C3 1.372(3) . ?
C3 C5 1.409(3) . ?
C4 C5 1.419(3) . ?
C5 C5 1.419(4) 2_566 ?
C6 C7 1.375(3) . ?
C6 S1 1.726(2) . ?
C7 C8 1.404(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.443(3) . ?
C9 S1 1.731(2) . ?
C10 C11 1.544(3) . ?
C10 O1 1.216(3) . ?
C11 F1 1.322(3) . ?
C11 F2 1.338(3) . ?
C11 F3 1.338(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 C1 C6 119.2(2) . . ?
C4 C1 C2 118.9(2) 2_566 . ?
C4 C1 C6 121.9(2) 2_566 . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C5 120.9(2) . . ?
C1 C4 C5 122.0(2) 2_566 . ?
C3 C5 C4 122.2(2) . . ?
C3 C5 C5 119.6(3) . 2_566 ?
C5 C5 C4 118.2(3) 2_566 . ?
C1 C6 S1 121.56(18) . . ?
C7 C6 C1 127.3(2) . . ?
C7 C6 S1 111.11(17) . . ?
C6 C7 C8 113.3(2) . . ?
C9 C8 C7 112.9(2) . . ?
C8 C9 C10 130.0(2) . . ?
C8 C9 S1 110.88(17) . . ?
C10 C9 S1 119.12(17) . . ?
C9 C10 C11 117.85(19) . . ?
O1 C10 C9 124.0(2) . . ?
O1 C10 C11 118.1(2) . . ?
F1 C11 C10 111.01(19) . . ?
F1 C11 F2 108.15(19) . . ?
F1 C11 F3 107.9(2) . . ?
F2 C11 C10 110.34(19) . . ?
F3 C11 C10 112.13(18) . . ?
F3 C11 F2 107.11(19) . . ?
C6 S1 C9 91.89(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_IV_lf418
_database_code_depnum_ccdc_archive 'CCDC 2160314'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;STU Bratislava
Slovakia
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-03-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.08.16 svn.r3652 for OlexSys, GUI svn.r5895)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H4 F9 O S2)'
_chemical_formula_sum            'C26 H8 F18 O2 S4'
_chemical_formula_weight         822.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.60560(10)
_cell_length_b                   10.8706(3)
_cell_length_c                   23.6200(7)
_cell_angle_alpha                94.584(2)
_cell_angle_beta                 91.254(2)
_cell_angle_gamma                91.177(2)
_cell_volume                     1434.01(6)
_cell_formula_units_Z            2

_cell_measurement_temperature    100
_cell_measurement_reflns_used    47388
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      71.77

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.7986
_exptl_absorpt_correction_T_max  0.8051

#-------------------------------------------------------------------------------
# EXPERIMENTAL DATA
#-------------------------------------------------------------------------------

_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus300K
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 6487 frames, detector distance = 40 mm
;
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978

_diffrn_reflns_number            59946
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         71.73
_diffrn_reflns_theta_full        71.73
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.2164
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28


_reflns_d_resolution_high        0.812
_reflns_d_resolution_low         11.769

_reflns_limit_h_min              -6
_reflns_limit_h_max              6
_reflns_limit_k_min              -12
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              28


_reflns_Friedel_coverage         0.390
_reflns_Friedel_fraction_full    0.388
_reflns_Friedel_fraction_max     0.388
_reflns_number_gt                5216
_reflns_number_total             6559
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.495
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.290


_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5472
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1768
_refine_ls_restrained_S_all      1.018
_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)+(0.3133P)²+37.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4970
_refine_ls_wR_factor_ref         0.5222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C24-C25
 1.553 with sigma of 0.003
 C25-F14
 1.342 with sigma of 0.003
 C25-F15
 1.342 with sigma of 0.003
 F14-F15
 2.176 with sigma of 0.003
 C25-C26
 1.553 with sigma of 0.003
 C26-F17
 1.342 with sigma of 0.003
 C26-F16
 1.342 with sigma of 0.003
 C26-F16A
 1.342 with sigma of 0.003
 F16-F17
 2.149 with sigma of 0.003
 C26-F18
 1.342 with sigma of 0.003
 C26-F18A
 1.342 with sigma of 0.003
 F17-F18
 2.149 with sigma of 0.003
 F16-F18
 2.149 with sigma of 0.003
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 F15, C25, F14, C26, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: F16(0.55) F18(0.55) F16A(0.45) F18A(0.45)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C15(H15), C16(H16), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.6489(5) 0.3372(3) 0.95380(13) 0.0350(8) Uani 1 1 d . U . . .
S2 S 0.7628(5) 0.1017(3) 0.86145(13) 0.0356(8) Uani 1 1 d . U . . .
F1 F 0.5478(13) -0.1954(7) 0.7178(3) 0.0435(18) Uani 1 1 d . U . . .
F2 F 0.9037(16) -0.2701(8) 0.7237(4) 0.050(2) Uani 1 1 d . U . . .
F3 F 0.6906(17) -0.0145(7) 0.6609(4) 0.052(2) Uani 1 1 d . U . . .
F4 F 1.063(2) -0.0345(13) 0.6836(4) 0.084(4) Uani 1 1 d . U . . .
F5 F 0.697(3) -0.2574(10) 0.6082(4) 0.079(3) Uani 1 1 d . U . . .
F6 F 1.085(3) -0.2462(15) 0.6209(5) 0.105(5) Uani 1 1 d . U . . .
F7 F 0.958(3) -0.1900(13) 0.5179(5) 0.101(4) Uani 1 1 d . U . . .
F8 F 1.080(3) -0.0276(16) 0.5681(6) 0.115(5) Uani 1 1 d . U . . .
F9 F 0.711(2) -0.0562(11) 0.5493(4) 0.082(3) Uani 1 1 d . U . . .
C1 C 0.468(2) 0.4592(12) 0.9755(5) 0.036(2) Uani 1 1 d . U . . .
C2 C 0.272(2) 0.4615(12) 0.9405(6) 0.038(3) Uani 1 1 d . U . . .
H2 H 0.152832 0.519559 0.945477 0.046 Uiso 1 1 calc R U . . .
C3 C 0.267(2) 0.3662(11) 0.8956(6) 0.035(2) Uani 1 1 d . U . . .
H3 H 0.145327 0.355662 0.868105 0.042 Uiso 1 1 calc R U . . .
C4 C 0.463(2) 0.2907(12) 0.8971(5) 0.036(2) Uani 1 1 d . U . . .
C5 C 0.510(2) 0.1895(12) 0.8564(5) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.374(2) 0.1500(13) 0.8091(6) 0.038(3) Uani 1 1 d . U . . .
H6 H 0.232362 0.186913 0.799176 0.046 Uiso 1 1 calc R U . . .
C7 C 0.468(2) 0.0485(12) 0.7773(6) 0.039(3) Uani 1 1 d . U . . .
H7 H 0.395281 0.011790 0.744198 0.046 Uiso 1 1 calc R U . . .
C8 C 0.679(2) 0.0088(12) 0.7999(6) 0.036(2) Uani 1 1 d . U . . .
C9 C 0.840(2) -0.0881(12) 0.7804(6) 0.037(2) Uani 1 1 d . U . . .
C10 C 0.785(2) -0.1625(13) 0.7237(6) 0.042(2) Uani 1 1 d . U . . .
C11 C 0.854(2) -0.0978(14) 0.6714(6) 0.043(2) Uani 1 1 d . U . . .
C12 C 0.880(3) -0.1801(16) 0.6153(7) 0.055(3) Uani 1 1 d . U . . .
C13 C 0.913(4) -0.1111(18) 0.5620(7) 0.067(3) Uani 1 1 d . U . . .
S3 S 0.3844(5) 0.8828(3) 0.92453(13) 0.0361(8) Uani 1 1 d . U . . .
S4 S 0.7784(5) 0.5675(3) 0.85146(13) 0.0360(8) Uani 1 1 d . U . . .
F10 F 0.7052(16) 0.2279(7) 0.6943(3) 0.0475(19) Uani 1 1 d . U . . .
F11 F 0.3842(14) 0.3362(8) 0.7058(4) 0.0478(19) Uani 1 1 d . U . . .
F12 F 0.9290(18) 0.4551(9) 0.6636(4) 0.062(2) Uani 1 1 d . U . . .
F13 F 0.5639(18) 0.5204(8) 0.6560(4) 0.056(2) Uani 1 1 d . U . . .
F14 F 0.8346(19) 0.2644(10) 0.5896(5) 0.089(3) Uani 1 1 d D U . . .
F15 F 0.4461(19) 0.2615(17) 0.5905(6) 0.136(5) Uani 1 1 d D U . . .
F16 F 0.428(3) 0.496(2) 0.5438(9) 0.103(7) Uani 0.55 1 d D U P A 1
F17 F 0.802(2) 0.4630(17) 0.5551(6) 0.130(5) Uani 1 1 d D U . . .
F18 F 0.594(4) 0.351(2) 0.4924(7) 0.127(10) Uani 0.55 1 d D U P A 1
C14 C 0.543(2) 0.9473(12) 0.9832(5) 0.034(2) Uani 1 1 d . U . . .
C15 C 0.752(2) 0.8841(12) 0.9914(6) 0.038(3) Uani 1 1 d . U . . .
H15 H 0.860925 0.905059 1.021023 0.045 Uiso 1 1 calc R U . . .
C16 C 0.782(2) 0.7851(12) 0.9502(6) 0.036(2) Uani 1 1 d . U . . .
H16 H 0.913746 0.734382 0.949570 0.044 Uiso 1 1 calc R U . . .
C17 C 0.595(2) 0.7711(11) 0.9109(5) 0.033(2) Uani 1 1 d . U . . .
C18 C 0.566(2) 0.6800(12) 0.8623(5) 0.037(2) Uani 1 1 d . U . . .
C19 C 0.389(2) 0.6671(12) 0.8222(6) 0.037(2) Uani 1 1 d . U . . .
H19 H 0.260044 0.719628 0.821286 0.045 Uiso 1 1 calc R U . . .
C20 C 0.419(2) 0.5661(12) 0.7819(6) 0.036(3) Uani 1 1 d . U . . .
H20 H 0.312074 0.544339 0.751848 0.043 Uiso 1 1 calc R U . . .
C21 C 0.623(2) 0.5039(12) 0.7921(6) 0.036(2) Uani 1 1 d . U . . .
C22 C 0.727(2) 0.3980(12) 0.7619(6) 0.037(2) Uani 1 1 d . U . . .
C23 C 0.626(2) 0.3438(13) 0.7042(6) 0.044(2) Uani 1 1 d . U . . .
C24 C 0.695(3) 0.4158(12) 0.6545(5) 0.050(3) Uani 1 1 d D U . . .
C25 C 0.642(2) 0.3345(9) 0.5983(5) 0.103(4) Uani 1 1 d D U . . .
C26 C 0.588(3) 0.4058(13) 0.5453(5) 0.124(5) Uani 1 1 d D U . . .
O1 O 0.9154(17) 0.3494(9) 0.7789(4) 0.044(2) Uani 1 1 d . U . . .
O2 O 1.0132(17) -0.1133(9) 0.8076(4) 0.047(2) Uani 1 1 d . U . . .
F16A F 0.368(3) 0.395(4) 0.5660(11) 0.126(7) Uani 0.45 1 d D U P A 2
F18A F 0.553(7) 0.2964(19) 0.5152(12) 0.124(10) Uani 0.45 1 d D U 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
S1 C1 1.737(13) . ?
S1 C4 1.716(13) . ?
S2 C5 1.734(12) . ?
S2 C8 1.752(13) . ?
F1 C10 1.372(16) . ?
F2 C10 1.357(15) . ?
F3 C11 1.335(16) . ?
F4 C11 1.358(17) . ?
F5 C12 1.31(2) . ?
F6 C12 1.38(2) . ?
F7 C13 1.33(2) . ?
F8 C13 1.28(2) . ?
F9 C13 1.33(2) . ?
C1 C1 1.44(3) 2_667 ?
C1 C2 1.365(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.421(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(17) . ?
C4 C5 1.434(18) . ?
C5 C6 1.373(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(18) . ?
C8 C9 1.454(18) . ?
C9 C10 1.53(2) . ?
C9 O2 1.198(16) . ?
C10 C11 1.52(2) . ?
C11 C12 1.55(2) . ?
C12 C13 1.53(2) . ?
S3 C14 1.721(13) . ?
S3 C17 1.728(12) . ?
S4 C18 1.734(13) . ?
S4 C21 1.723(13) . ?
F10 C23 1.348(15) . ?
F11 C23 1.360(16) . ?
F12 C24 1.376(18) . ?
F13 C24 1.366(15) . ?
F14 C25 1.343(3) . ?
F15 C25 1.344(3) . ?
F15 F16A 1.66(5) . ?
F16 C26 1.343(3) . ?
F17 C26 1.345(3) . ?
F18 C26 1.342(3) . ?
C14 C14 1.44(3) 2_677 ?
C14 C15 1.389(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(18) . ?
C17 C18 1.459(19) . ?
C18 C19 1.354(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(16) . ?
C21 C22 1.448(17) . ?
C22 C23 1.53(2) . ?
C22 O1 1.261(15) . ?
C23 C24 1.52(2) . ?
C24 C25 1.554(3) . ?
C25 C26 1.553(3) . ?
C25 F16A 1.86(3) . ?
C26 F16A 1.344(3) . ?
C26 F18A 1.344(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
C4 S1 C1 92.6(6) . . ?
C5 S2 C8 91.7(6) . . ?
C1 C1 S1 120.9(13) 2_667 . ?
C2 C1 S1 110.7(10) . . ?
C2 C1 C1 128.4(15) . 2_667 ?
C1 C2 H2 123.4 . . ?
C1 C2 C3 113.2(12) . . ?
C3 C2 H2 123.4 . . ?
C2 C3 H3 123.6 . . ?
C4 C3 C2 112.9(12) . . ?
C4 C3 H3 123.6 . . ?
C3 C4 S1 110.6(10) . . ?
C3 C4 C5 125.3(12) . . ?
C5 C4 S1 124.0(9) . . ?
C4 C5 S2 121.9(9) . . ?
C6 C5 S2 110.9(9) . . ?
C6 C5 C4 127.2(11) . . ?
C5 C6 H6 123.1 . . ?
C5 C6 C7 113.7(11) . . ?
C7 C6 H6 123.1 . . ?
C6 C7 H7 123.4 . . ?
C8 C7 C6 113.3(12) . . ?
C8 C7 H7 123.4 . . ?
C7 C8 S2 110.3(10) . . ?
C7 C8 C9 132.0(13) . . ?
C9 C8 S2 117.6(10) . . ?
C8 C9 C10 118.9(11) . . ?
O2 C9 C8 122.5(13) . . ?
O2 C9 C10 118.6(12) . . ?
F1 C10 C9 111.8(10) . . ?
F1 C10 C11 107.5(11) . . ?
F2 C10 F1 105.7(11) . . ?
F2 C10 C9 107.9(11) . . ?
F2 C10 C11 108.7(11) . . ?
C11 C10 C9 114.7(12) . . ?
F3 C11 F4 106.7(13) . . ?
F3 C11 C10 109.4(11) . . ?
F3 C11 C12 106.4(12) . . ?
F4 C11 C10 108.0(11) . . ?
F4 C11 C12 108.8(13) . . ?
C10 C11 C12 117.0(13) . . ?
F5 C12 F6 109.0(16) . . ?
F5 C12 C11 109.4(13) . . ?
F5 C12 C13 110.2(15) . . ?
F6 C12 C11 107.0(14) . . ?
F6 C12 C13 105.3(14) . . ?
C13 C12 C11 115.7(15) . . ?
F7 C13 F9 106.6(17) . . ?
F7 C13 C12 110.2(16) . . ?
F8 C13 F7 109.8(18) . . ?
F8 C13 F9 107.8(18) . . ?
F8 C13 C12 112.8(17) . . ?
F9 C13 C12 109.3(15) . . ?
C14 S3 C17 92.3(6) . . ?
C21 S4 C18 90.8(6) . . ?
C25 F15 F16A 75.4(12) . . ?
C14 C14 S3 121.4(12) 2_677 . ?
C15 C14 S3 110.8(10) . . ?
C15 C14 C14 127.7(15) . 2_677 ?
C14 C15 H15 123.5 . . ?
C14 C15 C16 113.0(12) . . ?
C16 C15 H15 123.5 . . ?
C15 C16 H16 123.6 . . ?
C17 C16 C15 112.9(11) . . ?
C17 C16 H16 123.6 . . ?
C16 C17 S3 110.9(10) . . ?
C16 C17 C18 128.3(12) . . ?
C18 C17 S3 120.7(9) . . ?
C17 C18 S4 119.0(10) . . ?
C19 C18 S4 111.6(10) . . ?
C19 C18 C17 129.4(12) . . ?
C18 C19 H19 123.3 . . ?
C18 C19 C20 113.4(12) . . ?
C20 C19 H19 123.3 . . ?
C19 C20 H20 124.0 . . ?
C21 C20 C19 112.1(12) . . ?
C21 C20 H20 124.0 . . ?
C20 C21 S4 112.1(10) . . ?
C20 C21 C22 131.4(12) . . ?
C22 C21 S4 116.4(9) . . ?
C21 C22 C23 121.6(11) . . ?
O1 C22 C21 122.7(12) . . ?
O1 C22 C23 115.5(11) . . ?
F10 C23 F11 107.2(12) . . ?
F10 C23 C22 108.7(11) . . ?
F10 C23 C24 107.9(11) . . ?
F11 C23 C22 109.7(11) . . ?
F11 C23 C24 108.6(11) . . ?
C24 C23 C22 114.4(12) . . ?
F12 C24 C23 107.4(10) . . ?
F12 C24 C25 115.6(11) . . ?
F13 C24 F12 105.9(11) . . ?
F13 C24 C23 108.3(11) . . ?
F13 C24 C25 110.3(9) . . ?
C23 C24 C25 109.0(12) . . ?
F14 C25 F15 108.3(3) . . ?
F14 C25 C24 106.0(9) . . ?
F14 C25 C26 110.1(11) . . ?
F14 C25 F16A 145.8(12) . . ?
F15 C25 C24 122.4(12) . . ?
F15 C25 C26 93.8(12) . . ?
F15 C25 F16A 60.2(14) . . ?
C24 C25 F16A 106.8(12) . . ?
C26 C25 C24 115.6(10) . . ?
C26 C25 F16A 45.4(7) . . ?
F16 C26 F17 106.1(3) . . ?
F16 C26 C25 124.1(13) . . ?
F17 C26 C25 87.1(12) . . ?
F18 C26 F16 106.3(3) . . ?
F18 C26 F17 106.2(3) . . ?
F18 C26 C25 121.9(13) . . ?
F16A C26 F17 143.3(18) . . ?
F16A C26 C25 79.3(17) . . ?
F16A C26 F18A 89(2) . . ?
F18A C26 F17 125(2) . . ?
F18A C26 C25 88.3(14) . . ?
F15 F16A C25 44.5(9) . . ?
C26 F16A F15 88.9(19) . . ?
C26 F16A C25 55.3(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_II_lf420b
_database_code_depnum_ccdc_archive 'CCDC 2160312'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;STU Bratislava
Slovakia
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H10 F6 N4 S2'
_chemical_formula_sum            'C28 H10 F6 N4 S2'
_chemical_formula_weight         580.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.9332(5)
_cell_length_b                   27.711(2)
_cell_length_c                   8.7545(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.978(10)
_cell_angle_gamma                90
_cell_volume                     1182.1(2)
_cell_formula_units_Z            2

_cell_measurement_temperature    100
_cell_measurement_reflns_used    2724
_cell_measurement_theta_min      5.36
_cell_measurement_theta_max      71.23

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;

#
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_T_max  0.9011

#-------------------------------------------------------------------------------
# EXPERIMENTAL DATA
#-------------------------------------------------------------------------------

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 HPAD
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1024 frames, detector distance = 40 mm
;
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963

_diffrn_reflns_number            8734
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         71.79
_diffrn_reflns_theta_full        71.79
_diffrn_reflns_av_unetI/netI     0.1831
_diffrn_reflns_av_R_equivalents  0.2563
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10


_reflns_d_resolution_high        0.812
_reflns_d_resolution_low         13.856

_reflns_limit_h_min              -6
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              33
_reflns_limit_l_min              0
_reflns_limit_l_max              10






_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1061
_reflns_number_total             1838
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.1488
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2430P)²+8.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3656
_refine_ls_wR_factor_ref         0.4362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00H(H00H), C00J(H00J), C00K(H00K)
;
_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
S001 S 0.2935(5) 0.59044(11) 0.2884(4) 0.0603(12) Uani 1 1 d . . . . .
F002 F 0.5002(12) 0.7456(2) 0.4289(8) 0.0574(19) Uani 1 1 d . . . . .
F003 F 0.7500(12) 0.7338(2) 0.2517(9) 0.0567(19) Uani 1 1 d . . . . .
F004 F 0.9360(12) 0.7348(2) 0.4888(9) 0.063(2) Uani 1 1 d . . . . .
C005 C 0.7123(19) 0.7201(4) 0.3899(14) 0.048(3) Uani 1 1 d . . . . .
C006 C 0.659(2) 0.6664(4) 0.4054(14) 0.049(3) Uani 1 1 d . . . . .
C007 C 0.4200(19) 0.6490(4) 0.2950(14) 0.048(3) Uani 1 1 d . . . . .
C008 C 0.776(2) 0.5883(5) 0.5260(17) 0.061(3) Uani 1 1 d . . . . .
C009 C 0.267(2) 0.6773(5) 0.1820(16) 0.058(3) Uani 1 1 d . . . . .
H009 H 0.303941 0.710352 0.165384 0.070 Uiso 1 1 calc R . . . .
C00A C 0.039(2) 0.6050(5) 0.1361(18) 0.064(4) Uani 1 1 d . . . . .
C00B C 0.053(2) 0.6516(5) 0.0959(17) 0.059(3) Uani 1 1 d . . . . .
H00B H -0.073229 0.665908 0.015447 0.071 Uiso 1 1 calc R . . . .
C00C C 1.053(3) 0.6553(5) 0.6125(18) 0.064(3) Uani 1 1 d . . . . .
C00D C 0.818(2) 0.6386(5) 0.5094(17) 0.060(3) Uani 1 1 d . . . . .
N00E N 1.250(2) 0.6645(5) 0.6927(17) 0.083(4) Uani 1 1 d . . . . .
C00F C -0.173(2) 0.5689(5) 0.0708(18) 0.070(4) Uani 1 1 d . . . . .
C00G C -0.410(2) 0.4915(5) 0.0651(17) 0.065(4) Uani 1 1 d . . . . .
C00H C -0.189(3) 0.5254(5) 0.130(2) 0.077(4) Uani 1 1 d . . . . .
H00H H -0.057667 0.515710 0.215791 0.092 Uiso 1 1 calc R . . . .
N00I N 0.762(3) 0.5474(5) 0.5492(19) 0.092(4) Uani 1 1 d . . . . .
C00J C -0.629(2) 0.4166(6) 0.0627(19) 0.079(4) Uani 1 1 d . . . . .
H00J H -0.645093 0.385747 0.107483 0.095 Uiso 1 1 calc R . . . .
C00K C -0.427(3) 0.4461(6) 0.123(2) 0.077(4) Uani 1 1 d . . . . .
H00K H -0.293879 0.435383 0.206647 0.093 Uiso 1 1 calc R . . . .


_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
S001 C007 1.737(11) . ?
S001 C00A 1.730(15) . ?
F002 C005 1.350(12) . ?
F003 C005 1.309(14) . ?
F004 C005 1.355(12) . ?
C005 C006 1.520(17) . ?
C006 C007 1.484(15) . ?
C006 C00D 1.347(17) . ?
C007 C009 1.389(17) . ?
C008 C00D 1.42(2) . ?
C008 N00I 1.153(18) . ?
C009 C00B 1.394(17) . ?
C00A C00B 1.344(19) . ?
C00A C00F 1.493(18) . ?
C00C C00D 1.431(19) . ?
C00C N00E 1.135(18) . ?
C00F C00H 1.32(2) . ?
C00F C00J 1.46(2) 3_465 ?
C00G C00G 1.41(3) 3_465 ?
C00G C00H 1.48(2) . ?
C00G C00K 1.37(2) . ?
C00J C00K 1.33(2) . ?

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
C007 S001 C00A 91.3(6) . . ?
F002 C005 F004 105.5(9) . . ?
F002 C005 C006 109.7(9) . . ?
F003 C005 F002 108.0(9) . . ?
F003 C005 F004 106.5(9) . . ?
F003 C005 C006 114.7(10) . . ?
F004 C005 C006 111.9(9) . . ?
C007 C006 C005 113.0(10) . . ?
C00D C006 C005 122.0(10) . . ?
C00D C006 C007 125.0(11) . . ?
C006 C007 S001 124.8(9) . . ?
C009 C007 S001 110.5(8) . . ?
C009 C007 C006 124.7(10) . . ?
N00I C008 C00D 174.0(15) . . ?
C007 C009 C00B 112.3(12) . . ?
C00B C00A S001 111.4(10) . . ?
C00B C00A C00F 127.2(13) . . ?
C00F C00A S001 121.3(11) . . ?
C00A C00B C009 114.5(13) . . ?
N00E C00C C00D 173.7(14) . . ?
C006 C00D C008 123.6(11) . . ?
C006 C00D C00C 124.7(12) . . ?
C008 C00D C00C 111.7(11) . . ?
C00H C00F C00A 122.8(15) . . ?
C00H C00F C00J 119.5(13) . 3_465 ?
C00J C00F C00A 117.7(14) 3_465 . ?
C00G C00G C00H 115.7(16) 3_465 . ?
C00K C00G C00G 122.6(18) . 3_465 ?
C00K C00G C00H 121.7(14) . . ?
C00F C00H C00G 120.9(15) . . ?
C00K C00J C00F 121.2(16) . 3_465 ?
C00J C00K C00G 120.1(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_III_lf400
_database_code_depnum_ccdc_archive 'CCDC 2160313'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;STU Bratislava
Slovakia
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H8 F6 O2 S4)'
_chemical_formula_sum            'C40 H16 F12 O4 S8'
_chemical_formula_weight         1045.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.02710(10)
_cell_length_b                   10.9248(3)
_cell_length_c                   18.2496(5)
_cell_angle_alpha                98.113(2)
_cell_angle_beta                 96.620(2)
_cell_angle_gamma                98.090(2)
_cell_volume                     972.98(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    39274
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      72.33

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    5.20

_exptl_absorpt_correction_T_min  0.4196
_exptl_absorpt_correction_T_max  0.4694

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;

#-------------------------------------------------------------------------------
# EXPERIMENTAL DATA
#-------------------------------------------------------------------------------

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 HPAD
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 4306 frames, detector distance = 40 mm
;
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973

_diffrn_reflns_number            29781
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         71.90
_diffrn_reflns_theta_full        71.90
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22


_reflns_d_resolution_high        0.811
_reflns_d_resolution_low         17.894

_reflns_limit_h_min              -6
_reflns_limit_h_max              6
_reflns_limit_k_min              -13
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3241
_reflns_number_total             3723
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.048
_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)+(0.1331P)²+0.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C12(H12), C13(H13), C16(H16), C17(H17)
;
_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
C1 C 0.8740(6) 0.7539(3) 0.28909(17) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.9944(6) 0.6727(3) 0.32814(17) 0.0237(6) Uani 1 1 d . . . . .
H2 H 0.973612 0.665046 0.377359 0.028 Uiso 1 1 calc R . . . .
C3 C 1.1521(6) 0.6027(3) 0.28527(17) 0.0245(6) Uani 1 1 d . . . . .
H3 H 1.248178 0.543739 0.303129 0.029 Uiso 1 1 calc R . . . .
C4 C 1.1495(5) 0.6306(3) 0.21407(16) 0.0218(6) Uani 1 1 d . . . . .
C5 C 1.2882(6) 0.5729(3) 0.15612(16) 0.0222(6) Uani 1 1 d . . . . .
C6 C 1.4522(6) 0.4834(3) 0.16177(17) 0.0257(6) Uani 1 1 d . . . . .
H6 H 1.491541 0.450202 0.205238 0.031 Uiso 1 1 calc R . . . .
C7 C 1.5546(6) 0.4472(3) 0.09496(18) 0.0263(6) Uani 1 1 d . . . . .
H7 H 1.668528 0.387354 0.089952 0.032 Uiso 1 1 calc R . . . .
C8 C 1.4715(6) 0.5080(3) 0.03794(17) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.6957(6) 0.8422(3) 0.31163(17) 0.0241(6) Uani 1 1 d . . . . .
C10 C 0.6493(6) 0.8614(3) 0.39397(19) 0.0288(7) Uani 1 1 d . . . . .
F1 F 0.8752(4) 0.9220(2) 0.43702(11) 0.0406(5) Uani 1 1 d . . . . .
F2 F 0.5814(4) 0.75308(18) 0.41891(10) 0.0323(4) Uani 1 1 d . . . . .
F3 F 0.4526(4) 0.92909(19) 0.40443(11) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.5906(5) 0.9047(2) 0.26989(13) 0.0317(5) Uani 1 1 d . . . . .
S1 S 0.95522(14) 0.74484(7) 0.19930(4) 0.0230(2) Uani 1 1 d . . . . .
S2 S 1.26224(14) 0.61349(7) 0.06737(4) 0.0252(2) Uani 1 1 d . . . . .
C11 C 0.0911(6) 0.7483(3) 0.69143(17) 0.0239(6) Uani 1 1 d . . . . .
C12 C -0.0583(6) 0.8380(3) 0.67279(18) 0.0256(6) Uani 1 1 d . . . . .
H12 H -0.079494 0.860054 0.625306 0.031 Uiso 1 1 calc R . . . .
C13 C -0.1763(6) 0.8935(3) 0.73291(18) 0.0264(6) Uani 1 1 d . . . . .
H13 H -0.282786 0.956002 0.729484 0.032 Uiso 1 1 calc R . . . .
C14 C -0.1161(6) 0.8445(3) 0.79749(18) 0.0241(6) Uani 1 1 d . . . . .
C15 C -0.1987(6) 0.8771(3) 0.87036(17) 0.0242(6) Uani 1 1 d . . . . .
C16 C -0.1467(6) 0.8240(3) 0.93323(18) 0.0280(7) Uani 1 1 d . . . . .
H16 H -0.038463 0.761935 0.935986 0.034 Uiso 1 1 calc R . . . .
C17 C -0.2739(6) 0.8731(3) 0.99324(18) 0.0260(6) Uani 1 1 d . . . . .
H17 H -0.259004 0.846333 1.039505 0.031 Uiso 1 1 calc R . . . .
C18 C -0.4206(6) 0.9634(3) 0.97662(17) 0.0243(6) Uani 1 1 d . . . . .
C19 C 0.2465(6) 0.6715(3) 0.64753(17) 0.0245(6) Uani 1 1 d . . . . .
C20 C 0.2417(6) 0.6859(3) 0.56466(18) 0.0278(7) Uani 1 1 d . . . . .
F4 F 0.3893(4) 0.6104(2) 0.53065(11) 0.0387(5) Uani 1 1 d . . . . .
F5 F 0.3387(5) 0.80342(19) 0.55744(12) 0.0406(5) Uani 1 1 d . . . . .
F6 F -0.0106(4) 0.6593(2) 0.52808(11) 0.0454(6) Uani 1 1 d . . . . .
O2 O 0.3781(5) 0.5967(2) 0.67095(13) 0.0298(5) Uani 1 1 d . . . . .
S3 S 0.08719(15) 0.73060(7) 0.78387(4) 0.0256(2) Uani 1 1 d . . . . .
S4 S -0.40362(15) 0.99079(7) 0.88581(4) 0.0256(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
C1 C2 1.375(4) . ?
C1 C9 1.456(4) . ?
C1 S1 1.727(3) . ?
C2 C3 1.404(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.452(4) . ?
C4 S1 1.721(3) . ?
C5 C6 1.372(4) . ?
C5 S2 1.734(3) . ?
C6 C7 1.405(4) . ?
C7 C8 1.368(4) . ?
C8 C8 1.438(6) 2_865 ?
C8 S2 1.738(3) . ?
C9 C10 1.537(4) . ?
C9 O1 1.217(4) . ?
C10 F1 1.334(4) . ?
C10 F2 1.341(4) . ?
C10 F3 1.331(4) . ?
C11 C12 1.372(4) . ?
C11 C19 1.448(4) . ?
C11 S3 1.727(3) . ?
C12 C13 1.409(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.450(4) . ?
C14 S3 1.727(3) . ?
C15 C16 1.372(5) . ?
C15 S4 1.735(3) . ?
C16 C17 1.410(4) . ?
C17 C18 1.360(5) . ?
C18 C18 1.465(6) 2_477 ?
C18 S4 1.735(3) . ?
C19 C20 1.540(4) . ?
C19 O2 1.214(4) . ?
C20 F4 1.323(4) . ?
C20 F5 1.338(4) . ?
C20 F6 1.336(4) . ?

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 C1 C9 130.5(3) . . ?
C2 C1 S1 112.0(2) . . ?
C9 C1 S1 117.5(2) . . ?
C1 C2 C3 112.3(3) . . ?
C4 C3 C2 112.8(3) . . ?
C3 C4 C5 126.0(3) . . ?
C3 C4 S1 111.9(2) . . ?
C5 C4 S1 122.1(2) . . ?
C4 C5 S2 121.7(2) . . ?
C6 C5 C4 127.3(3) . . ?
C6 C5 S2 111.0(2) . . ?
C5 C6 C7 112.9(3) . . ?
C8 C7 C6 113.9(3) . . ?
C7 C8 C8 129.1(4) . 2_865 ?
C7 C8 S2 110.4(2) . . ?
C8 C8 S2 120.4(3) 2_865 . ?
C1 C9 C10 117.6(3) . . ?
O1 C9 C1 123.9(3) . . ?
O1 C9 C10 118.5(3) . . ?
F1 C10 C9 110.1(2) . . ?
F1 C10 F2 107.3(3) . . ?
F2 C10 C9 112.7(2) . . ?
F3 C10 C9 111.2(3) . . ?
F3 C10 F1 107.8(3) . . ?
F3 C10 F2 107.5(3) . . ?
C4 S1 C1 91.02(14) . . ?
C5 S2 C8 91.76(14) . . ?
C12 C11 C19 130.9(3) . . ?
C12 C11 S3 111.4(2) . . ?
C19 C11 S3 117.7(2) . . ?
C11 C12 C13 113.2(3) . . ?
C14 C13 C12 112.5(3) . . ?
C13 C14 C15 128.8(3) . . ?
C13 C14 S3 111.4(2) . . ?
C15 C14 S3 119.8(2) . . ?
C14 C15 S4 120.9(2) . . ?
C16 C15 C14 128.2(3) . . ?
C16 C15 S4 110.8(2) . . ?
C15 C16 C17 113.1(3) . . ?
C18 C17 C16 113.2(3) . . ?
C17 C18 C18 129.7(4) . 2_477 ?
C17 C18 S4 111.4(2) . . ?
C18 C18 S4 118.9(3) 2_477 . ?
C11 C19 C20 117.0(3) . . ?
O2 C19 C11 125.0(3) . . ?
O2 C19 C20 117.9(3) . . ?
F4 C20 C19 111.2(3) . . ?
F4 C20 F5 108.1(3) . . ?
F4 C20 F6 107.8(3) . . ?
F5 C20 C19 111.2(3) . . ?
F6 C20 C19 111.4(3) . . ?
F6 C20 F5 106.9(3) . . ?
C11 S3 C14 91.62(15) . . ?
C18 S4 C15 91.47(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_V_LF446
_database_code_depnum_ccdc_archive 'CCDC 2160315'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;STU Bratislava
Slovakia
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H8 F18 N4 S4'
_chemical_formula_sum            'C32 H8 F18 N4 S4'
_chemical_formula_weight         918.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.6435(12)
_cell_length_b                   9.2161(2)
_cell_length_c                   8.6596(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.097(2)
_cell_angle_gamma                90
_cell_volume                     3614.80(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    49550
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      72.14

_exptl_crystal_description       block
_exptl_crystal_colour            'deep green'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    3.587


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;

_exptl_absorpt_correction_T_min  0.7302
_exptl_absorpt_correction_T_max  0.7416

#-------------------------------------------------------------------------------
# EXPERIMENTAL DATA
#-------------------------------------------------------------------------------

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 HPAD
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 5300 frames, detector distance = 40 mm
;
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992

_diffrn_reflns_number            33713
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         72.00
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.1857
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       10


_reflns_d_resolution_high        0.811
_reflns_d_resolution_low         11.323

_reflns_limit_h_min              -55
_reflns_limit_h_max              53
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              10




_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2897
_reflns_number_total             3533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1430P)²+37.4446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46629(3) 0.87802(16) 0.85231(17) 0.0360(4) Uani 1 1 d . . . . .
S2 S 0.41079(3) 0.77011(16) 0.61227(17) 0.0339(4) Uani 1 1 d . . . . .
F1 F 0.34562(7) 0.8460(4) 0.1830(4) 0.0400(8) Uani 1 1 d . . . . .
F2 F 0.33106(8) 0.6233(4) 0.1670(4) 0.0419(9) Uani 1 1 d . . . . .
F3 F 0.31586(8) 0.8683(4) 0.4548(4) 0.0413(9) Uani 1 1 d . . . . .
F4 F 0.29938(8) 0.6517(4) 0.4003(4) 0.0420(9) Uani 1 1 d . . . . .
F5 F 0.29288(9) 0.9745(5) 0.1911(6) 0.0647(13) Uani 1 1 d . . . . .
F6 F 0.28198(10) 0.7640(6) 0.0893(5) 0.0713(15) Uani 1 1 d . . . . .
F7 F 0.25516(9) 0.9200(6) 0.4081(5) 0.0653(13) Uani 1 1 d . . . . .
F8 F 0.23595(9) 0.9200(5) 0.1687(5) 0.0519(10) Uani 1 1 d . . . . .
F9 F 0.24300(9) 0.7190(5) 0.2898(7) 0.0713(16) Uani 1 1 d . . . . .
N1 N 0.40649(13) 0.4263(6) 0.6230(7) 0.0474(14) Uani 1 1 d . . . . .
N2 N 0.34124(15) 0.3220(7) 0.2865(8) 0.0548(15) Uani 1 1 d . . . . .
C1 C 0.48749(12) 1.0158(7) 0.9440(7) 0.0368(13) Uani 1 1 d . . . . .
C2 C 0.47640(14) 1.1478(8) 0.8934(8) 0.0408(14) Uani 1 1 d . . . . .
H2 H 0.484608 1.235106 0.931164 0.049 Uiso 1 1 calc R . . . .
C3 C 0.45160(13) 1.1408(7) 0.7799(8) 0.0376(13) Uani 1 1 d . . . . .
H3 H 0.442054 1.221784 0.733478 0.045 Uiso 1 1 calc R . . . .
C4 C 0.44312(12) 0.9996(6) 0.7455(7) 0.0321(12) Uani 1 1 d . . . . .
C5 C 0.41861(12) 0.9520(7) 0.6359(6) 0.0327(12) Uani 1 1 d . . . . .
C6 C 0.39895(13) 1.0348(6) 0.5415(7) 0.0338(12) Uani 1 1 d . . . . .
H6 H 0.399543 1.135681 0.539757 0.041 Uiso 1 1 calc R . . . .
C7 C 0.37804(13) 0.9537(6) 0.4485(7) 0.0334(12) Uani 1 1 d . . . . .
H7 H 0.3638(17) 0.975(9) 0.390(9) 0.04(2) Uiso 1 1 d . . . . .
C8 C 0.38085(12) 0.8038(6) 0.4699(6) 0.0305(11) Uani 1 1 d . . . . .
C9 C 0.36329(12) 0.6883(7) 0.3943(7) 0.0328(12) Uani 1 1 d . . . . .
C10 C 0.33781(13) 0.7325(7) 0.2687(7) 0.0342(12) Uani 1 1 d . . . . .
C11 C 0.30932(13) 0.7737(6) 0.3390(7) 0.0333(12) Uani 1 1 d . . . . .
C12 C 0.28476(14) 0.8414(7) 0.2189(7) 0.0396(14) Uani 1 1 d . . . . .
C13 C 0.25403(13) 0.8498(7) 0.2754(8) 0.0393(14) Uani 1 1 d . . . . .
C14 C 0.36722(13) 0.5439(7) 0.4219(7) 0.0350(12) Uani 1 1 d . . . . .
C15 C 0.38950(14) 0.4847(7) 0.5349(8) 0.0388(13) Uani 1 1 d . . . . .
C16 C 0.35113(14) 0.4252(7) 0.3414(7) 0.0405(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.729(6) . ?
S1 C4 1.729(6) . ?
S2 C5 1.721(6) . ?
S2 C8 1.752(6) . ?
F1 C10 1.356(7) . ?
F2 C10 1.348(7) . ?
F3 C11 1.334(7) . ?
F4 C11 1.346(7) . ?
F5 C12 1.312(8) . ?
F6 C12 1.322(8) . ?
F7 C13 1.314(8) . ?
F8 C13 1.329(7) . ?
F9 C13 1.319(8) . ?
N1 C15 1.151(9) . ?
N2 C16 1.132(9) . ?
C1 C1 1.434(12) 5_677 ?
C1 C2 1.368(10) . ?
C2 C3 1.406(9) . ?
C3 C4 1.380(8) . ?
C4 C5 1.443(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.389(8) . ?
C7 C8 1.397(8) . ?
C8 C9 1.440(8) . ?
C9 C10 1.545(8) . ?
C9 C14 1.360(9) . ?
C10 C11 1.550(9) . ?
C11 C12 1.562(8) . ?
C12 C13 1.544(9) . ?
C14 C15 1.430(9) . ?
C14 C16 1.447(8) . ?

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
C4 S1 C1 92.3(3) . . ?
C5 S2 C8 92.5(3) . . ?
C1 C1 S1 121.0(7) 5_677 . ?
C2 C1 S1 110.0(4) . . ?
C2 C1 C1 129.0(8) . 5_677 ?
C1 C2 C3 114.7(6) . . ?
C4 C3 C2 112.0(6) . . ?
C3 C4 S1 111.0(4) . . ?
C3 C4 C5 127.1(6) . . ?
C5 C4 S1 121.9(4) . . ?
C4 C5 S2 120.5(5) . . ?
C6 C5 S2 111.2(4) . . ?
C6 C5 C4 128.4(6) . . ?
C5 C6 C7 113.5(5) . . ?
C6 C7 C8 114.2(5) . . ?
C7 C8 S2 108.6(4) . . ?
C7 C8 C9 129.3(5) . . ?
C9 C8 S2 122.0(4) . . ?
C8 C9 C10 116.9(5) . . ?
C14 C9 C8 126.1(5) . . ?
C14 C9 C10 116.9(5) . . ?
F1 C10 C9 111.3(5) . . ?
F1 C10 C11 108.4(5) . . ?
F2 C10 F1 105.8(5) . . ?
F2 C10 C9 110.8(5) . . ?
F2 C10 C11 107.7(5) . . ?
C9 C10 C11 112.5(5) . . ?
F3 C11 F4 107.7(5) . . ?
F3 C11 C10 109.6(5) . . ?
F3 C11 C12 108.4(5) . . ?
F4 C11 C10 106.9(5) . . ?
F4 C11 C12 110.3(5) . . ?
C10 C11 C12 113.8(5) . . ?
F5 C12 F6 110.4(6) . . ?
F5 C12 C11 107.4(5) . . ?
F5 C12 C13 107.4(5) . . ?
F6 C12 C11 109.6(5) . . ?
F6 C12 C13 107.5(5) . . ?
C13 C12 C11 114.5(5) . . ?
F7 C13 F8 108.8(5) . . ?
F7 C13 F9 110.0(6) . . ?
F7 C13 C12 111.3(5) . . ?
F8 C13 C12 108.3(5) . . ?
F9 C13 F8 107.4(5) . . ?
F9 C13 C12 110.9(6) . . ?
C9 C14 C15 124.1(5) . . ?
C9 C14 C16 127.4(6) . . ?
C15 C14 C16 108.5(5) . . ?
N1 C15 C14 174.6(7) . . ?
N2 C16 C14 171.7(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.534 198.5 45.0 ?
2 0.500 0.500 -0.019 198.5 45.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

