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

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

data_Ni_I
_database_code_depnum_ccdc_archive 'CCDC 2154457'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 F4 I2), C10 H20 N2 Ni S4'
_chemical_formula_sum            'C22 H20 F8 I4 N2 Ni S4'
_chemical_formula_weight         1158.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H24F8I4N2NiS4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Ni Ni 0.3393 1.1124 '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                   9.0182(4)
_cell_length_b                   9.8168(4)
_cell_length_c                   10.6040(4)
_cell_angle_alpha                63.185(4)
_cell_angle_beta                 75.649(4)
_cell_angle_gamma                78.926(4)
_cell_volume                     808.17(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1260
_cell_measurement_theta_min      3.1550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.5873  178.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.5873  178.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   77.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   57.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811  -99.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811  -99.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega  -32.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811    0.0000    0.0000 122

#__ type_ start__ end____ width___ exp.time_
 10 omega    5.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   57.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega  -17.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6811   19.0000  150.0000 117
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0661213000
_diffrn_orient_matrix_UB_12      -0.0135079000
_diffrn_orient_matrix_UB_13      -0.0160430000
_diffrn_orient_matrix_UB_21      -0.0047561000
_diffrn_orient_matrix_UB_22      -0.0701632000
_diffrn_orient_matrix_UB_23      0.0628042000
_diffrn_orient_matrix_UB_31      -0.0474730000
_diffrn_orient_matrix_UB_32      0.0388086000
_diffrn_orient_matrix_UB_33      0.0401578000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2942
_reflns_number_total             3164
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+0.3760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_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
I2S I 0.83221(2) 0.88946(2) 0.12466(2) 0.01737(6) Uani 1 1 d . . . . .
I1S I 0.49516(2) 1.08316(2) 0.27652(2) 0.01818(6) Uani 1 1 d . . . . .
Ni1 Ni 0.5000 0.5000 0.5000 0.01328(11) Uani 1 2 d S . P . .
S1 S 0.57798(8) 0.34062(7) 0.39678(7) 0.01612(14) Uani 1 1 d . . . . .
S2 S 0.75142(8) 0.50087(7) 0.46372(7) 0.01661(14) Uani 1 1 d . . . . .
F4S F 0.20825(18) 0.94165(19) 0.28185(17) 0.0248(4) Uani 1 1 d . . . . .
F2S F 0.4233(2) 0.58768(17) 0.08824(17) 0.0251(4) Uani 1 1 d . . . . .
F3S F 0.17469(18) 0.72968(18) 0.19995(17) 0.0244(4) Uani 1 1 d . . . . .
F1S F 0.70696(19) 0.66456(18) 0.05276(17) 0.0240(4) Uani 1 1 d . . . . .
C1S C 0.4787(3) 0.9175(3) 0.2094(3) 0.0142(5) Uani 1 1 d . . . . .
N1 N 0.8887(3) 0.3203(2) 0.3289(2) 0.0168(5) Uani 1 1 d . . . . .
C2S C 0.6070(3) 0.8454(3) 0.1505(3) 0.0126(5) Uani 1 1 d . . . . .
C6S C 0.3352(3) 0.8761(3) 0.2249(3) 0.0154(5) Uani 1 1 d . . . . .
C3S C 0.5857(3) 0.7355(3) 0.1100(3) 0.0165(6) Uani 1 1 d . . . . .
C5S C 0.3152(3) 0.7668(3) 0.1840(3) 0.0176(6) Uani 1 1 d . . . . .
C4S C 0.4418(3) 0.6958(3) 0.1262(3) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.8862(3) 0.2183(3) 0.2613(3) 0.0190(6) Uani 1 1 d . . . . .
H2A H 0.8006 0.1559 0.3129 0.023 Uiso 1 1 calc R U . . .
H2B H 0.9803 0.1503 0.2677 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0411(3) 0.3547(3) 0.3284(3) 0.0216(6) Uani 1 1 d . . . . .
H4A H 1.0319 0.4537 0.3307 0.026 Uiso 1 1 calc R U . . .
H4B H 1.1103 0.3602 0.2405 0.026 Uiso 1 1 calc R U . . .
C1 C 0.7612(3) 0.3771(3) 0.3870(3) 0.0151(5) Uani 1 1 d . . . . .
C5 C 1.1075(4) 0.2324(3) 0.4572(3) 0.0269(7) Uani 1 1 d . . . . .
H5A H 1.2103 0.2523 0.4498 0.040 Uiso 1 1 calc R U . . .
H5B H 1.1094 0.1334 0.4591 0.040 Uiso 1 1 calc R U . . .
H5C H 1.0449 0.2344 0.5440 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8708(4) 0.3101(3) 0.1045(3) 0.0243(6) Uani 1 1 d . . . . .
H3A H 0.9590 0.3666 0.0520 0.036 Uiso 1 1 calc R U . . .
H3B H 0.7796 0.3800 0.0978 0.036 Uiso 1 1 calc R U . . .
H3C H 0.8642 0.2415 0.0645 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2S C2S 2.084(3) . ?
I1S C1S 2.089(2) . ?
Ni1 S1 2.2094(6) 2_666 ?
Ni1 S1 2.2094(6) . ?
Ni1 S2 2.2048(7) . ?
Ni1 S2 2.2048(7) 2_666 ?
S1 C1 1.725(3) . ?
S2 C1 1.721(3) . ?
F4S C6S 1.347(3) . ?
F2S C4S 1.343(3) . ?
F3S C5S 1.335(3) . ?
F1S C3S 1.345(3) . ?
C1S C2S 1.398(3) . ?
C1S C6S 1.379(4) . ?
N1 C2 1.476(3) . ?
N1 C4 1.476(4) . ?
N1 C1 1.313(3) . ?
C2S C3S 1.387(4) . ?
C6S C5S 1.381(4) . ?
C3S C4S 1.375(4) . ?
C5S C4S 1.377(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.522(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S1 180.0 2_666 . ?
S2 Ni1 S1 100.73(2) . 2_666 ?
S2 Ni1 S1 100.73(2) 2_666 . ?
S2 Ni1 S1 79.27(2) 2_666 2_666 ?
S2 Ni1 S1 79.27(2) . . ?
S2 Ni1 S2 180.0 2_666 . ?
C1 S1 Ni1 85.44(9) . . ?
C1 S2 Ni1 85.69(10) . . ?
C2S C1S I1S 122.9(2) . . ?
C6S C1S I1S 118.67(18) . . ?
C6S C1S C2S 118.4(2) . . ?
C4 N1 C2 116.8(2) . . ?
C1 N1 C2 121.5(2) . . ?
C1 N1 C4 121.7(2) . . ?
C1S C2S I2S 123.50(19) . . ?
C3S C2S I2S 117.38(18) . . ?
C3S C2S C1S 119.1(2) . . ?
F4S C6S C1S 120.6(2) . . ?
F4S C6S C5S 117.3(2) . . ?
C1S C6S C5S 122.0(2) . . ?
F1S C3S C2S 120.4(2) . . ?
F1S C3S C4S 117.9(2) . . ?
C4S C3S C2S 121.7(2) . . ?
F3S C5S C6S 120.6(2) . . ?
F3S C5S C4S 120.0(2) . . ?
C4S C5S C6S 119.4(3) . . ?
F2S C4S C3S 120.9(2) . . ?
F2S C4S C5S 119.7(3) . . ?
C3S C4S C5S 119.4(2) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.2(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.1(2) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
S2 C1 S1 109.58(15) . . ?
N1 C1 S1 125.3(2) . . ?
N1 C1 S2 125.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2S C2S C3S F1S -1.8(3) . . . . ?
I2S C2S C3S C4S 178.39(19) . . . . ?
I1S C1S C2S I2S 1.2(3) . . . . ?
I1S C1S C2S C3S 179.37(18) . . . . ?
I1S C1S C6S F4S 0.2(3) . . . . ?
I1S C1S C6S C5S -179.55(19) . . . . ?
Ni1 S1 C1 S2 1.19(11) . . . . ?
Ni1 S1 C1 N1 -178.3(2) . . . . ?
Ni1 S2 C1 S1 -1.19(11) . . . . ?
Ni1 S2 C1 N1 178.2(2) . . . . ?
F4S C6S C5S F3S 0.5(4) . . . . ?
F4S C6S C5S C4S -179.5(2) . . . . ?
F3S C5S C4S F2S -1.0(4) . . . . ?
F3S C5S C4S C3S 179.8(2) . . . . ?
F1S C3S C4S F2S 1.1(4) . . . . ?
F1S C3S C4S C5S -179.7(2) . . . . ?
C1S C2S C3S F1S 179.8(2) . . . . ?
C1S C2S C3S C4S 0.1(4) . . . . ?
C1S C6S C5S F3S -179.8(2) . . . . ?
C1S C6S C5S C4S 0.2(4) . . . . ?
C2S C1S C6S F4S 179.6(2) . . . . ?
C2S C1S C6S C5S -0.1(4) . . . . ?
C2S C3S C4S F2S -179.1(2) . . . . ?
C2S C3S C4S C5S 0.0(4) . . . . ?
C6S C1S C2S I2S -178.24(18) . . . . ?
C6S C1S C2S C3S 0.0(4) . . . . ?
C6S C5S C4S F2S 179.0(2) . . . . ?
C6S C5S C4S C3S -0.2(4) . . . . ?
C2 N1 C4 C5 -86.3(3) . . . . ?
C2 N1 C1 S1 1.3(4) . . . . ?
C2 N1 C1 S2 -178.05(19) . . . . ?
C4 N1 C2 C3 -93.2(3) . . . . ?
C4 N1 C1 S1 -178.49(19) . . . . ?
C4 N1 C1 S2 2.2(4) . . . . ?
C1 N1 C2 C3 87.0(3) . . . . ?
C1 N1 C4 C5 93.5(3) . . . . ?

_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_Ni_Br
_database_code_depnum_ccdc_archive 'CCDC 2154459'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br2 C6 F4), C10 H20 N2 Ni S4'
_chemical_formula_sum            'C22 H20 Br4 F8 N2 Ni S4'
_chemical_formula_weight         970.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H20Br2F2N2NiS4
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'
Br Br -0.6763 1.2805 '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'
Ni Ni -3.0029 0.5091 '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                   8.74100(10)
_cell_length_b                   9.84550(10)
_cell_length_c                   10.30690(10)
_cell_angle_alpha                62.8630(10)
_cell_angle_beta                 74.5770(10)
_cell_angle_gamma                79.9300(10)
_cell_volume                     759.454(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3570
_cell_measurement_theta_min      4.9270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7889
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        62.473
_diffrn_reflns_theta_max         62.473
_diffrn_reflns_theta_min         4.934
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -22.00   0.50    0.20    --  -38.82 145.00  -4.00   72
  2  ω    -74.00  -4.00   0.50    0.20    --  -38.82 125.00-172.00  140
  3  ω   -101.00 -64.00   0.50    0.20    --  -38.82 145.00  -4.00   74
  4  ω     26.00  51.00   0.50    0.20    --   38.82-145.00 -57.00   50
  5  ω     54.00 111.00   0.50    0.20    --  107.00-145.00 -57.00  114
  6  ω     77.00 114.00   0.50    0.20    --  107.00-125.00 110.00   74
  7  ω    112.00 138.00   0.50    0.20    --  107.00 125.00-172.00   52
  8  ω     85.00 110.00   0.50    0.20    --  107.00 145.00  -4.00   50
  9  ω    -41.00 -13.00   0.50    0.20    --    8.00 127.00  29.19   56
 10  ω    -28.00  -3.00   0.50    0.20    --   20.00 121.00 156.93   50
 11  ω    -18.00   7.00   0.50    0.20    --   24.00 111.00 -61.74   50
 12  ω     -6.00  19.00   0.50    0.20    --   28.00  97.00-148.23   50
 13  ω    -10.00  15.00   0.50    0.20    --   28.00 104.00  -1.39   50
 14  ω     -7.00  18.00   0.50    0.20    --   28.00  99.00  64.63   50
 15  ω      6.00  31.00   0.50    0.20    --   36.00  87.00-139.43   50
 16  ω      5.00  30.00   0.50    0.20    --   36.00  89.00 170.90   50
 17  ω      5.00  30.00   0.50    0.20    --   36.00  90.00 108.53   50
 18  ω    -86.00 -11.00   0.50    0.20    --  -38.82 138.00-150.00  150
 19  ω      0.00  26.00   0.50    0.20    --   38.82 -65.00 120.00   52
 20  ω     64.00  89.00   0.50    0.20    --   38.82-125.00 110.00   50
 21  ω    -21.00  23.00   0.50    0.20    --   38.82 -77.00  90.00   88
 22  ω     12.00  37.00   0.50    0.20    --   38.82  83.00-107.42   50
 23  ω     30.00  61.00   0.50    0.20    --   38.82 -77.00  90.00   62
 24  ω     33.00  62.00   0.50    0.20    --   38.82 -65.00 120.00   58
 25  ω     19.00  44.00   0.50    0.20    --   38.82-125.00 110.00   50
 26  ω     -2.00  66.00   0.50    0.20    --   38.82 -77.00 -60.00  136
 27  ω     17.00  43.00   0.50    0.20    --   44.00  81.00  80.66   52
 28  ω     17.00  43.00   0.50    0.20    --   44.00  80.00-137.51   52
 29  ω     17.00  42.00   0.50    0.20    --   44.00  79.00 139.25   50
 30  ω     17.00  42.00   0.50    0.20    --   44.00  79.00 -51.82   50
 31  ω     17.00  42.00   0.50    0.20    --   44.00  80.00  -9.83   50
 32  ω     16.00  41.00   0.50    0.20    --   44.00  81.00  25.06   50
 33  ω     16.00  41.00   0.50    0.20    --   44.00  80.00 -65.49   50
 34  ω     16.00  41.00   0.50    0.20    --   44.00  81.00  65.33   50
 35  ω     16.00  41.00   0.50    0.20    --   44.00  81.00-172.05   50
 36  ω     24.00  84.00   0.50    0.20    --   48.00  73.00 -33.26  120
 37  ω     27.00  74.00   0.50    0.20    --   52.00  77.00-102.82   94
 38  ω     26.00  52.00   0.50    0.20    --   52.00  74.00 143.58   52
 39  ω     83.00 118.00   0.50    0.20    --   56.00  69.00  30.67   70
 40  ω     29.00  55.00   0.50    0.20    --   56.00  77.00 151.22   52
 41  ω     32.00  58.00   0.50    0.20    --   56.00  69.00  30.67   52
 42  ω     37.00  63.00   0.50    0.20    --   60.00  66.00-130.86   52
 43  ω     72.00  98.00   0.50    0.20    --   60.00  77.00  60.34   52
 44  ω     33.00  67.00   0.50    0.20    --   60.00  77.00  60.34   68
 45  ω     39.00  68.00   0.50    0.20    --   60.00  60.00  49.69   58
 46  ω     38.00  74.00   0.50    0.20    --   64.00  77.00 163.94   72
 47  ω     75.00 131.00   0.50    0.20    --   64.00  76.00-176.47  112
 48  ω     41.00  70.00   0.50    0.20    --   64.00  76.00-176.47   58
 49  ω    104.00 131.00   0.50    0.20    --   64.00  76.00 -54.13   54
 50  ω     41.00  67.00   0.50    0.20    --   64.00  76.00 -54.13   52
 51  ω     38.00 129.00   0.50    0.20    --   64.00  76.00 -92.39  182
 52  ω     85.00 128.00   0.50    0.20    --   68.00  74.00  90.10   86
 53  ω     42.00  80.00   0.50    0.20    --   68.00  74.00  90.10   76
 54  ω     47.00 137.00   0.50    0.20    --   72.00  77.00 119.35  180
 55  ω     59.00 116.00   0.50    0.20    --   76.00  58.00-118.79  114
 56  ω     87.00 132.00   0.50    0.20    --   76.00  72.00 -18.41   90
 57  ω     51.00  79.00   0.50    0.20    --   76.00  72.00 -18.41   56
 58  ω     64.00  91.00   0.50    0.20    --   80.00  44.00 -54.21   54
 59  ω     58.00  84.00   0.50    0.20    --   84.00  74.00-153.43   52
 60  ω     64.00 127.00   0.50    0.20    --   84.00  53.00  53.32  126
 61  ω    117.00 151.00   0.50    0.20    --   88.00  70.00 158.67   68
 62  ω     63.00 109.00   0.50    0.20    --   88.00  70.00 158.67   92
 63  ω    115.00 151.00   0.50    0.20    --   88.00  77.00  93.90   72
 64  ω     64.00  93.00   0.50    0.20    --   88.00  77.00  93.90   58
 65  ω     67.00  97.00   0.50    0.20    --   92.00  72.00 -58.61   60
 66  ω    130.00 157.00   0.50    0.20    --   92.00  74.00 -30.94   54
 67  ω     66.00  97.00   0.50    0.20    --   92.00  74.00 -30.94   62
 68  ω     45.00 108.00   0.50    0.20    --  107.00-133.00 -90.00  126
 69  ω     80.00 145.00   0.50    0.20    --  107.00  82.00 106.73  130
 70  ω    101.00 136.00   0.50    0.20    --  107.00 -86.00 -60.00   70
 71  ω     39.00  79.00   0.50    0.20    --  107.00 -86.00 -60.00   80
 72  ω     81.00 130.00   0.50    0.20    --  107.00  77.00-120.00   98
 73  ω     79.00 104.00   0.50    0.20    --  107.00 -22.00  90.00   50
 74  ω     37.00  76.00   0.50    0.20    --  107.00 -22.00  90.00   78
 75  ω    119.00 147.00   0.50    0.20    --  107.00  53.00  30.00   56
 76  ω     87.00 116.00   0.50    0.20    --  107.00  53.00  30.00   58
 77  ω    122.00 154.00   0.50    0.20    --  107.00  61.00-120.00   64
 78  ω     78.00 104.00   0.50    0.20    --  107.00 -45.00 -30.00   52
 79  ω     43.00  69.00   0.50    0.20    --  107.00 -45.00 -30.00   52
 80  ω     85.00 115.00   0.50    0.20    --  107.00  61.00-120.00   60
 81  ω     45.00 127.00   0.50    0.20    --  107.00 -53.00  90.00  164
 82  ω     84.00 150.00   0.50    0.20    --  107.00  69.00 -60.00  132
 83  ω     85.00 110.00   0.50    0.20    --  107.00  61.00 120.00   50
 84  ω     53.00  79.00   0.50    0.20    --  107.00 -53.00 -90.00   52
 85  ω     43.00  74.00   0.50    0.20    --  107.00 -86.00   0.00   62
 86  ω    113.00 140.00   0.50    0.20    --  107.00  77.00 -30.00   54
 87  ω     82.00 108.00   0.50    0.20    --  107.00  77.00 -30.00   52
 88  ω    132.00 157.00   0.50    0.20    --  107.00  77.00  30.00   50
 89  ω     82.00 156.00   0.50    0.20    --  107.00  93.00 120.00  148
 90  ω     80.00 118.00   0.50    0.20    --  107.00  77.00  30.00   76
 91  ω     82.00 123.00   0.50    0.20    --  107.00-133.00 -30.00   82
 92  ω     47.00  75.00   0.50    0.20    --  107.00-133.00 -30.00   56
 93  ω    131.00 155.00   0.50    0.20    --  107.00  61.00  60.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0379366000
_diffrn_orient_matrix_UB_12      -0.1280781000
_diffrn_orient_matrix_UB_13      0.1469807000
_diffrn_orient_matrix_UB_21      0.1524134000
_diffrn_orient_matrix_UB_22      -0.0495891000
_diffrn_orient_matrix_UB_23      -0.0882286000
_diffrn_orient_matrix_UB_31      0.0942801000
_diffrn_orient_matrix_UB_32      0.1103341000
_diffrn_orient_matrix_UB_33      0.0125194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2272
_reflns_number_total             2337
_reflns_odcompleteness_completeness 92.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.088
_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)+(0.0586P)²+0.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_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
Br1S Br 0.50717(4) 0.57064(3) 0.77442(3) 0.01888(14) Uani 1 1 d . . . . .
Br2S Br 0.82872(4) 0.40010(3) 0.62232(3) 0.01842(14) Uani 1 1 d . . . . .
Ni1 Ni 0.5000 0.0000 0.0000 0.01286(19) Uani 1 2 d S . P . .
S2 S 0.23901(9) -0.00611(8) 0.04525(8) 0.01517(19) Uani 1 1 d . . . . .
S1 S 0.42244(9) 0.15931(8) 0.10503(8) 0.0150(2) Uani 1 1 d . . . . .
F3S F 0.1701(2) 0.23796(19) 0.70323(19) 0.0219(4) Uani 1 1 d . . . . .
F2S F 0.4268(2) 0.1001(2) 0.5836(2) 0.0249(4) Uani 1 1 d . . . . .
F4S F 0.2088(2) 0.4465(2) 0.7897(2) 0.0240(4) Uani 1 1 d . . . . .
F1S F 0.7215(2) 0.1782(2) 0.5445(2) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.1009(3) 0.1788(3) 0.1792(3) 0.0140(5) Uani 1 1 d . . . . .
C6S C 0.3380(4) 0.3824(3) 0.7295(3) 0.0154(6) Uani 1 1 d . . . . .
C1S C 0.4891(3) 0.4238(3) 0.7118(3) 0.0143(6) Uani 1 1 d . . . . .
C5S C 0.3169(4) 0.2746(3) 0.6856(3) 0.0171(6) Uani 1 1 d . . . . .
C4S C 0.4468(4) 0.2056(3) 0.6243(3) 0.0168(7) Uani 1 1 d . . . . .
C1 C 0.2318(3) 0.1209(3) 0.1192(3) 0.0130(6) Uani 1 1 d . . . . .
C3 C 0.1267(4) 0.1919(3) 0.4057(3) 0.0192(7) Uani 1 1 d . . . . .
H3A H 0.2232 0.1276 0.4089 0.029 Uiso 1 1 calc R U . . .
H3B H 0.0378 0.1297 0.4635 0.029 Uiso 1 1 calc R U . . .
H3C H 0.1309 0.2614 0.4462 0.029 Uiso 1 1 calc R U . . .
C2S C 0.6200(3) 0.3543(3) 0.6490(3) 0.0138(6) Uani 1 1 d . . . . .
C4 C -0.0582(4) 0.1444(3) 0.1827(3) 0.0179(7) Uani 1 1 d . . . . .
H4A H -0.1295 0.1365 0.2755 0.021 Uiso 1 1 calc R U . . .
H4B H -0.0513 0.0467 0.1791 0.021 Uiso 1 1 calc R U . . .
C3S C 0.5974(4) 0.2457(3) 0.6061(3) 0.0171(7) Uani 1 1 d . . . . .
C2 C 0.1081(4) 0.2818(3) 0.2453(3) 0.0161(6) Uani 1 1 d . . . . .
H2A H 0.0116 0.3481 0.2419 0.019 Uiso 1 1 calc R U . . .
H2B H 0.1972 0.3458 0.1873 0.019 Uiso 1 1 calc R U . . .
C5 C -0.1253(4) 0.2676(4) 0.0523(4) 0.0230(7) Uani 1 1 d . . . . .
H5A H -0.0598 0.2696 -0.0394 0.035 Uiso 1 1 calc R U . . .
H5B H -0.1271 0.3652 0.0527 0.035 Uiso 1 1 calc R U . . .
H5C H -0.2315 0.2459 0.0613 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1S C1S 1.875(3) . ?
Br2S C2S 1.875(3) . ?
Ni1 S2 2.2096(8) . ?
Ni1 S2 2.2095(8) 2_655 ?
Ni1 S1 2.2087(7) 2_655 ?
Ni1 S1 2.2087(7) . ?
S2 C1 1.722(3) . ?
S1 C1 1.727(3) . ?
F3S C5S 1.337(3) . ?
F2S C4S 1.336(3) . ?
F4S C6S 1.339(3) . ?
F1S C3S 1.337(3) . ?
N1 C1 1.317(4) . ?
N1 C4 1.476(4) . ?
N1 C2 1.474(4) . ?
C6S C1S 1.392(4) . ?
C6S C5S 1.384(4) . ?
C1S C2S 1.390(4) . ?
C5S C4S 1.375(4) . ?
C4S C3S 1.381(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2 1.517(4) . ?
C2S C3S 1.388(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S2 180.0 2_655 . ?
S1 Ni1 S2 100.65(3) . 2_655 ?
S1 Ni1 S2 100.65(3) 2_655 . ?
S1 Ni1 S2 79.35(3) . . ?
S1 Ni1 S2 79.35(3) 2_655 2_655 ?
S1 Ni1 S1 180.0 2_655 . ?
C1 S2 Ni1 85.48(10) . . ?
C1 S1 Ni1 85.41(10) . . ?
C1 N1 C4 121.8(2) . . ?
C1 N1 C2 120.9(2) . . ?
C2 N1 C4 117.3(2) . . ?
F4S C6S C1S 120.5(3) . . ?
F4S C6S C5S 118.3(3) . . ?
C5S C6S C1S 121.2(3) . . ?
C6S C1S Br1S 118.4(2) . . ?
C2S C1S Br1S 122.9(2) . . ?
C2S C1S C6S 118.7(3) . . ?
F3S C5S C6S 119.8(3) . . ?
F3S C5S C4S 120.3(3) . . ?
C4S C5S C6S 119.9(3) . . ?
F2S C4S C5S 120.0(3) . . ?
F2S C4S C3S 120.6(3) . . ?
C5S C4S C3S 119.4(3) . . ?
S2 C1 S1 109.76(16) . . ?
N1 C1 S2 125.2(2) . . ?
N1 C1 S1 125.0(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C1S C2S Br2S 122.0(2) . . ?
C3S C2S Br2S 118.3(2) . . ?
C3S C2S C1S 119.6(3) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.3(2) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
F1S C3S C4S 118.2(3) . . ?
F1S C3S C2S 120.6(3) . . ?
C4S C3S C2S 121.2(3) . . ?
N1 C2 C3 111.1(2) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1S C1S C2S Br2S 0.5(3) . . . . ?
Br1S C1S C2S C3S 179.6(2) . . . . ?
Br2S C2S C3S F1S -1.4(4) . . . . ?
Br2S C2S C3S C4S 179.3(2) . . . . ?
Ni1 S2 C1 S1 0.13(12) . . . . ?
Ni1 S2 C1 N1 -179.2(2) . . . . ?
Ni1 S1 C1 S2 -0.13(12) . . . . ?
Ni1 S1 C1 N1 179.2(2) . . . . ?
F3S C5S C4S F2S -0.8(4) . . . . ?
F3S C5S C4S C3S 179.6(2) . . . . ?
F2S C4S C3S F1S 1.1(4) . . . . ?
F2S C4S C3S C2S -179.5(2) . . . . ?
F4S C6S C1S Br1S 0.1(3) . . . . ?
F4S C6S C1S C2S 179.9(2) . . . . ?
F4S C6S C5S F3S 0.4(4) . . . . ?
F4S C6S C5S C4S -179.5(2) . . . . ?
C6S C1S C2S Br2S -179.2(2) . . . . ?
C6S C1S C2S C3S -0.1(4) . . . . ?
C6S C5S C4S F2S 179.1(2) . . . . ?
C6S C5S C4S C3S -0.5(4) . . . . ?
C1S C6S C5S F3S -179.6(2) . . . . ?
C1S C6S C5S C4S 0.5(4) . . . . ?
C1S C2S C3S F1S 179.5(2) . . . . ?
C1S C2S C3S C4S 0.1(4) . . . . ?
C5S C6S C1S Br1S -179.9(2) . . . . ?
C5S C6S C1S C2S -0.2(4) . . . . ?
C5S C4S C3S F1S -179.2(2) . . . . ?
C5S C4S C3S C2S 0.2(4) . . . . ?
C1 N1 C4 C5 -95.5(3) . . . . ?
C1 N1 C2 C3 -85.0(3) . . . . ?
C4 N1 C1 S2 -2.9(4) . . . . ?
C4 N1 C1 S1 177.9(2) . . . . ?
C4 N1 C2 C3 95.3(3) . . . . ?
C2 N1 C1 S2 177.4(2) . . . . ?
C2 N1 C1 S1 -1.8(4) . . . . ?
C2 N1 C4 C5 84.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.319
_oxdiff_exptl_absorpt_empirical_full_min 0.558
####################################################################### 
# 
# 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_Pt_Br
_database_code_depnum_ccdc_archive 'CCDC 2154461'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 N2 Pt S4, 2(Br2 C6 F4)'
_chemical_formula_sum            'C22 H20 Br4 F8 N2 Pt S4'
_chemical_formula_weight         1107.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 N2 S4 Pt F4 Br2'
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'
Br Br -0.2901 2.4595 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7387(4)
_cell_length_b                   9.8957(4)
_cell_length_c                   10.3014(4)
_cell_angle_alpha                62.813(4)
_cell_angle_beta                 74.676(4)
_cell_angle_gamma                81.315(4)
_cell_volume                     763.75(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6520
_cell_measurement_theta_min      3.2760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11363
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -57.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686 -178.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686 -178.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -22.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   19.0000   60.0000 115

#__ type_ start__ end____ width___ exp.time_
  8 omega  -93.00  -18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   77.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   -4.00   58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   77.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega  -47.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -19.0000  -60.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0692515000
_diffrn_orient_matrix_UB_12      -0.0258408000
_diffrn_orient_matrix_UB_13      -0.0040360000
_diffrn_orient_matrix_UB_21      0.0475894000
_diffrn_orient_matrix_UB_22      -0.0346663000
_diffrn_orient_matrix_UB_23      -0.0447385000
_diffrn_orient_matrix_UB_31      0.0055746000
_diffrn_orient_matrix_UB_32      -0.0680569000
_diffrn_orient_matrix_UB_33      0.0654577000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2708
_reflns_number_total             2993
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.421
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.057
_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)+(0.0359P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_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
Pt1 Pt 0.5000 1.0000 1.0000 0.01359(9) Uani 1 2 d S . P . .
Br1S Br 0.48974(6) 0.43039(5) 0.22606(5) 0.02073(12) Uani 1 1 d . . . . .
Br2S Br 0.17346(5) 0.59920(5) 0.37795(5) 0.02050(12) Uani 1 1 d . . . . .
S2 S 0.77563(14) 1.00225(12) 0.94923(13) 0.0164(2) Uani 1 1 d . . . . .
S1 S 0.58968(14) 0.83551(12) 0.88912(13) 0.0171(2) Uani 1 1 d . . . . .
F3S F 0.8373(3) 0.7617(3) 0.2941(3) 0.0230(6) Uani 1 1 d . . . . .
F4S F 0.7921(3) 0.5550(3) 0.2088(3) 0.0258(6) Uani 1 1 d . . . . .
F1S F 0.2877(3) 0.8196(3) 0.4541(3) 0.0257(6) Uani 1 1 d . . . . .
F2S F 0.5843(4) 0.8991(3) 0.4130(3) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.9113(5) 0.8200(4) 0.8159(4) 0.0179(8) Uani 1 1 d . . . . .
C2S C 0.3836(6) 0.6448(5) 0.3500(5) 0.0171(10) Uani 1 1 d . . . . .
C4S C 0.5615(6) 0.7926(5) 0.3734(5) 0.0178(10) Uani 1 1 d . . . . .
C5S C 0.6894(5) 0.7255(5) 0.3130(5) 0.0160(10) Uani 1 1 d . . . . .
C1S C 0.5124(6) 0.5766(5) 0.2882(5) 0.0168(10) Uani 1 1 d . . . . .
C6S C 0.6661(5) 0.6175(5) 0.2686(5) 0.0166(10) Uani 1 1 d . . . . .
C3S C 0.4085(6) 0.7528(5) 0.3944(5) 0.0172(10) Uani 1 1 d . . . . .
C1 C 0.7827(5) 0.8761(5) 0.8749(5) 0.0155(10) Uani 1 1 d . . . . .
C4 C 1.0695(5) 0.8544(5) 0.8126(5) 0.0200(10) Uani 1 1 d . . . . .
H4A H 1.0650 0.9526 0.8135 0.024 Uiso 1 1 calc R U . . .
H4B H 1.1414 0.8609 0.7205 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9024(6) 0.7179(5) 0.7494(5) 0.0190(10) Uani 1 1 d . . . . .
H2A H 0.8126 0.6529 0.8082 0.023 Uiso 1 1 calc R U . . .
H2B H 0.9979 0.6534 0.7522 0.023 Uiso 1 1 calc R U . . .
C5 C 1.1343(6) 0.7339(6) 0.9458(6) 0.0239(11) Uani 1 1 d . . . . .
H5A H 1.2395 0.7586 0.9377 0.036 Uiso 1 1 calc R U . . .
H5B H 1.1374 0.6363 0.9462 0.036 Uiso 1 1 calc R U . . .
H5C H 1.0666 0.7310 1.0371 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8844(6) 0.8071(5) 0.5888(5) 0.0233(11) Uani 1 1 d . . . . .
H3A H 0.9738 0.8705 0.5302 0.035 Uiso 1 1 calc R U . . .
H3B H 0.7886 0.8694 0.5861 0.035 Uiso 1 1 calc R U . . .
H3C H 0.8793 0.7380 0.5485 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S2 2.3271(12) 2_677 ?
Pt1 S2 2.3271(12) . ?
Pt1 S1 2.3257(11) 2_677 ?
Pt1 S1 2.3257(11) . ?
Br1S C1S 1.882(4) . ?
Br2S C2S 1.874(5) . ?
S2 C1 1.724(5) . ?
S1 C1 1.746(5) . ?
F3S C5S 1.334(5) . ?
F4S C6S 1.326(5) . ?
F1S C3S 1.322(5) . ?
F2S C4S 1.348(5) . ?
N1 C1 1.304(6) . ?
N1 C4 1.461(6) . ?
N1 C2 1.477(5) . ?
C2S C1S 1.382(7) . ?
C2S C3S 1.404(6) . ?
C4S C5S 1.365(7) . ?
C4S C3S 1.385(7) . ?
C5S C6S 1.399(6) . ?
C1S C6S 1.398(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.528(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.517(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pt1 S2 180.0 2_677 . ?
S1 Pt1 S2 105.00(4) . 2_677 ?
S1 Pt1 S2 105.00(4) 2_677 . ?
S1 Pt1 S2 75.00(4) 2_677 2_677 ?
S1 Pt1 S2 75.00(4) . . ?
S1 Pt1 S1 180.0 2_677 . ?
C1 S2 Pt1 88.02(16) . . ?
C1 S1 Pt1 87.57(16) . . ?
C1 N1 C4 122.0(4) . . ?
C1 N1 C2 120.8(4) . . ?
C4 N1 C2 117.2(4) . . ?
C1S C2S Br2S 122.7(3) . . ?
C1S C2S C3S 119.7(4) . . ?
C3S C2S Br2S 117.6(4) . . ?
F2S C4S C5S 119.6(4) . . ?
F2S C4S C3S 119.5(4) . . ?
C5S C4S C3S 120.9(4) . . ?
F3S C5S C4S 121.3(4) . . ?
F3S C5S C6S 118.9(4) . . ?
C4S C5S C6S 119.8(4) . . ?
C2S C1S Br1S 122.4(3) . . ?
C2S C1S C6S 119.7(4) . . ?
C6S C1S Br1S 117.8(4) . . ?
F4S C6S C5S 118.7(4) . . ?
F4S C6S C1S 121.2(4) . . ?
C1S C6S C5S 120.1(4) . . ?
F1S C3S C2S 121.0(4) . . ?
F1S C3S C4S 119.1(4) . . ?
C4S C3S C2S 119.9(5) . . ?
S2 C1 S1 109.4(3) . . ?
N1 C1 S2 125.8(3) . . ?
N1 C1 S1 124.8(3) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C4 C5 112.0(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.4(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S2 C1 S1 -0.28(19) . . . . ?
Pt1 S2 C1 N1 179.2(4) . . . . ?
Pt1 S1 C1 S2 0.28(19) . . . . ?
Pt1 S1 C1 N1 -179.2(4) . . . . ?
Br1S C1S C6S F4S -0.3(6) . . . . ?
Br1S C1S C6S C5S -179.9(3) . . . . ?
Br2S C2S C1S Br1S -0.1(5) . . . . ?
Br2S C2S C1S C6S 179.1(3) . . . . ?
Br2S C2S C3S F1S 0.1(6) . . . . ?
Br2S C2S C3S C4S -178.8(3) . . . . ?
F3S C5S C6S F4S -0.1(6) . . . . ?
F3S C5S C6S C1S 179.5(3) . . . . ?
F2S C4S C5S F3S 0.9(6) . . . . ?
F2S C4S C5S C6S -178.5(4) . . . . ?
F2S C4S C3S F1S -0.5(6) . . . . ?
F2S C4S C3S C2S 178.4(4) . . . . ?
C2S C1S C6S F4S -179.6(4) . . . . ?
C2S C1S C6S C5S 0.8(6) . . . . ?
C4S C5S C6S F4S 179.3(4) . . . . ?
C4S C5S C6S C1S -1.0(7) . . . . ?
C5S C4S C3S F1S 179.6(4) . . . . ?
C5S C4S C3S C2S -1.5(7) . . . . ?
C1S C2S C3S F1S -179.9(4) . . . . ?
C1S C2S C3S C4S 1.3(7) . . . . ?
C3S C2S C1S Br1S 179.9(3) . . . . ?
C3S C2S C1S C6S -0.9(6) . . . . ?
C3S C4S C5S F3S -179.2(4) . . . . ?
C3S C4S C5S C6S 1.4(7) . . . . ?
C1 N1 C4 C5 94.4(5) . . . . ?
C1 N1 C2 C3 84.2(5) . . . . ?
C4 N1 C1 S2 2.9(6) . . . . ?
C4 N1 C1 S1 -177.7(3) . . . . ?
C4 N1 C2 C3 -95.9(5) . . . . ?
C2 N1 C1 S2 -177.2(3) . . . . ?
C2 N1 C1 S1 2.2(6) . . . . ?
C2 N1 C4 C5 -85.5(5) . . . . ?

_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_Pd_Br
_database_code_depnum_ccdc_archive 'CCDC 2154460'
loop_
_audit_author_name
_audit_author_address
'Anastasiya Eliseeva'
;SPbU
Russia
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 N2 Pd S4, 2(Br2 C6 F4)'
_chemical_formula_sum            'C22 H20 Br4 F8 N2 Pd S4'
_chemical_formula_weight         1018.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H22 Br2 F4 N2 S4 Pd '
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'
Br Br -0.6763 1.2805 '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'
Pd Pd 0.1215 3.9337 '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                   8.7298(4)
_cell_length_b                   9.8777(4)
_cell_length_c                   10.3215(5)
_cell_angle_alpha                62.687(5)
_cell_angle_beta                 75.031(4)
_cell_angle_gamma                80.935(4)
_cell_volume                     763.17(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.1830
_cell_measurement_theta_min      4.9130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12792
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.416
_diffrn_reflns_theta_min         4.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  40.00   0.50    0.20    --   38.95-109.00-116.00   84
  2  ω     44.00  70.00   0.50    0.20    --   38.95-109.00-116.00   52
  3  ω     61.00 105.00   0.50    0.43    --  100.00-109.00-116.00   88
  4  ω    115.00 141.00   0.50    0.43    --  100.00 109.00 -20.00   52
  5  ω    -62.00 -23.00   0.50    0.20    --  -38.95  77.00 -30.00   78
  6  ω    -50.00 -25.00   0.50    0.20    --  -38.95 -32.00  30.00   50
  7  ω    -13.00  13.00   0.50    0.20    --  -38.95 104.00-150.00   52
  8  ω    -56.00 -25.00   0.50    0.20    --  -38.95 104.00-150.00   62
  9  ω   -100.00 -66.00   0.50    0.20    --  -38.95 -54.00  90.00   68
 10  ω   -105.00 -69.00   0.50    0.20    --  -38.95 -32.00  30.00   72
 11  ω    -54.00 -15.00   0.50    0.20    --  -38.95  43.00 -30.00   78
 12  ω    -10.00  23.00   0.50    0.20    --  -38.95  43.00 -30.00   66
 13  ω     -3.00  22.00   0.50    0.20    --  -38.95  77.00 -30.00   50
 14  ω    -58.00 -22.00   0.50    0.20    --  -38.95 -43.00   0.00   72
 15  ω    -71.00  -7.00   0.50    0.20    --  -38.95 109.00 -20.00  128
 16  ω    -55.00 -28.00   0.50    0.20    --  -38.95 -54.00  90.00   54
 17  ω    -76.00 -46.00   0.50    0.20    --  -38.95 138.00  60.00   60
 18  ω    -43.00 -16.00   0.50    0.20    --  -38.95 138.00  60.00   54
 19  ω   -102.00 -73.00   0.50    0.20    --  -38.95 -43.00   0.00   58
 20  ω     18.00  44.00   0.50    0.20    --   38.95-138.00 120.00   52
 21  ω     -3.00  43.00   0.50    0.20    --   38.95 -43.00  90.00   92
 22  ω     57.00 105.00   0.50    0.20    --   38.95  32.00-150.00   96
 23  ω     56.00  81.00   0.50    0.20    --   38.95-138.00 120.00   50
 24  ω     26.00  54.00   0.50    0.20    --   38.95  32.00-150.00   56
 25  ω     24.00  58.00   0.50    0.20    --   38.95 -11.00-150.00   68
 26  ω    -27.00  -2.00   0.50    0.20    --   38.95 -11.00-150.00   50
 27  ω     89.00 157.00   0.50    0.43    --  100.00  93.00   0.00  136
 28  ω     88.00 127.00   0.50    0.43    --  100.00 -77.00-120.00   78
 29  ω    119.00 145.00   0.50    0.43    --  100.00  77.00 150.00   52
 30  ω     90.00 140.00   0.50    0.43    --  100.00 111.00  30.00  100
 31  ω     84.00 128.00   0.50    0.43    --  100.00  53.00   0.00   88
 32  ω     71.00 104.00   0.50    0.43    --  100.00 -93.00-180.00   66
 33  ω     88.00 128.00   0.50    0.43    --  100.00 -86.00   0.00   80
 34  ω     85.00 111.00   0.50    0.43    --  100.00  69.00 -60.00   52
 35  ω    124.00 153.00   0.50    0.43    --  100.00  77.00  90.00   58
 36  ω     38.00  63.00   0.50    0.43    --  100.00 -86.00   0.00   50
 37  ω     97.00 123.00   0.50    0.43    --  100.00 111.00 -60.00   52
 38  ω     84.00 121.00   0.50    0.43    --  100.00  77.00  90.00   74
 39  ω     91.00 116.00   0.50    0.43    --  100.00  77.00 150.00   50
 40  ω     81.00 125.00   0.50    0.43    --  100.00 -77.00  30.00   88
 41  ω     48.00 105.00   0.50    0.43    --  100.00-133.00-150.00  114
 42  ω     41.00  88.00   0.50    0.43    --  100.00-133.00-120.00   94
 43  ω     68.00 112.00   0.50    0.43    --  100.00-133.00 150.00   88
 44  ω     80.00 124.00   0.50    0.43    --  100.00  61.00 150.00   88
 45  ω     42.00 120.00   0.50    0.43    --  100.00 -53.00 -30.00  156
 46  ω     85.00 141.00   0.50    0.43    --  100.00  77.00  30.00  112
 47  ω    106.00 157.00   0.50    0.43    --  100.00  30.00 -90.00  102
 48  ω    113.00 152.00   0.50    0.43    --  100.00  77.00-150.00   78
 49  ω     80.00 106.00   0.50    0.43    --  100.00-111.00   0.00   52
 50  ω     39.00 113.00   0.50    0.43    --  100.00 -53.00-150.00  148
 51  ω    112.00 152.00   0.50    0.43    --  100.00  77.00 -30.00   80
 52  ω     34.00  75.00   0.50    0.43    --  100.00 -77.00-150.00   82
 53  ω    105.00 154.00   0.50    0.43    --  100.00  53.00-180.00   98
 54  ω     80.00 107.00   0.50    0.43    --  100.00-111.00  60.00   54
 55  ω     83.00 108.00   0.50    0.43    --  100.00-111.00 150.00   50
 56  ω     38.00  63.00   0.50    0.43    --  100.00 -86.00 -60.00   50
 57  ω     91.00 130.00   0.50    0.43    --  100.00 -86.00 -60.00   78
 58  ω    120.00 149.00   0.50    0.43    --  100.00  30.00 -60.00   58
 59  ω     31.00  64.00   0.50    0.43    --  100.00-111.00   0.00   66
 60  ω     82.00 108.00   0.50    0.43    --  100.00-111.00 -60.00   52
 61  ω     78.00 152.00   0.50    0.43    --  100.00  69.00 120.00  148
 62  ω     60.00 105.00   0.50    0.43    --  100.00 -93.00 -90.00   90
 63  ω     87.00 150.00   0.50    0.43    --  100.00  93.00  60.00  126
 64  ω     60.00 103.00   0.50    0.20    --   38.95  65.00-150.00   86
 65  ω    -42.00 -17.00   0.50    0.20    --    4.00 117.00-147.82   50
 66  ω    -53.00 -28.00   0.50    0.20    --   20.00 162.00  76.81   50
 67  ω     -9.00  16.00   0.50    0.20    --   24.00  94.00-114.08   50
 68  ω     -3.00  22.00   0.50    0.20    --   28.00  89.00  69.28   50
 69  ω     -5.00  20.00   0.50    0.20    --   28.00  92.00  12.29   50
 70  ω      1.00  26.00   0.50    0.20    --   32.00  88.00 -32.49   50
 71  ω      1.00  26.00   0.50    0.20    --   32.00  89.00-174.85   50
 72  ω      8.00  33.00   0.50    0.20    --   36.00  82.00-121.01   50
 73  ω     -6.00  28.00   0.50    0.20    --  -38.95  32.00-180.00   68
 74  ω     11.00  36.00   0.50    0.20    --   38.95  80.00  99.12   50
 75  ω     11.00  36.00   0.50    0.20    --   38.95  82.00 -64.07   50
 76  ω     13.00  38.00   0.50    0.20    --   40.00  79.00  26.00   50
 77  ω     15.00  42.00   0.50    0.20    --   40.00  81.00-162.23   54
 78  ω     13.00  42.00   0.50    0.20    --   40.00  82.00  48.58   58
 79  ω     27.00  53.00   0.50    0.20    --   44.00  67.00-171.89   52
 80  ω     16.00  41.00   0.50    0.20    --   44.00  82.00 103.57   50
 81  ω     16.00  41.00   0.50    0.20    --   44.00  81.00 -85.28   50
 82  ω     16.00  41.00   0.50    0.20    --   44.00  82.00 135.00   50
 83  ω     16.00  41.00   0.50    0.20    --   44.00  81.00-108.87   50
 84  ω     22.00  62.00   0.50    0.20    --   44.00  72.00  38.04   80
 85  ω     16.00  41.00   0.50    0.20    --   44.00  80.00 -20.61   50
 86  ω     28.00  77.00   0.50    0.20    --   48.00  74.00 140.26   98
 87  ω     86.00 111.00   0.50    0.20    --   48.00  74.00 140.26   50
 88  ω     36.00  62.00   0.50    0.20    --   56.00  63.00 -14.32   52
 89  ω     92.00 118.00   0.50    0.20    --   56.00  63.00 -14.32   52
 90  ω     34.00  77.00   0.50    0.20    --   60.00  74.00  25.01   86
 91  ω     36.00  90.00   0.50    0.20    --   60.00  67.00 -52.70  108
 92  ω     95.00 125.00   0.50    0.20    --   60.00  61.00-150.17   60
 93  ω     38.00  64.00   0.50    0.20    --   60.00  61.00-150.17   52
 94  ω     36.00  62.00   0.50    0.20    --   60.00  67.00  85.48   52
 95  ω     45.00  80.00   0.50    0.20    --   68.00  63.00 109.37   70
 96  ω     43.00  79.00   0.50    0.20    --   68.00  70.00-135.50   72
 97  ω     43.00  69.00   0.50    0.20    --   68.00  70.00 -88.21   52
 98  ω    102.00 128.00   0.50    0.20    --   68.00  70.00-135.50   52
 99  ω     48.00  87.00   0.50    0.43    --   72.00  69.00 -17.89   78
100  ω     57.00 111.00   0.50    0.43    --   80.00  65.00-101.59  108
101  ω     62.00  88.00   0.50    0.43    --   84.00  61.00   7.22   52
102  ω     97.00 124.00   0.50    0.43    --   88.00  71.00 164.83   54
103  ω     63.00  88.00   0.50    0.43    --   88.00  71.00 164.83   50
104  ω    125.00 151.00   0.50    0.43    --  100.00  69.00-180.00   52
105  ω     76.00 108.00   0.50    0.43    --  100.00  69.00-180.00   64
106  ω     78.00 103.00   0.50    0.43    --  100.00  61.00 150.00   50
107  ω    122.00 148.00   0.50    0.43    --  100.00  69.00  30.00   52
108  ω     76.00 101.00   0.50    0.43    --  100.00  69.00  30.00   50
109  ω     71.00  97.00   0.50    0.43    --  100.00 -37.00-150.00   52
110  ω     78.00 127.00   0.50    0.43    --  100.00  69.00-150.00   98
111  ω     36.00 108.00   0.50    0.43    --  100.00 -30.00 -60.00  144
112  ω     78.00 130.00   0.50    0.43    --  100.00  69.00   0.00  104
113  ω    122.00 150.00   0.50    0.43    --  100.00  74.00 -51.87   56
114  ω     37.00  63.00   0.50    0.43    --  100.00 -37.00-150.00   52
115  ω     75.00 116.00   0.50    0.43    --  100.00  74.00 -51.87   82
116  ω     80.00 106.00   0.50    0.43    --  100.00  69.00  60.00   52
117  ω     81.00 123.00   0.50    0.43    --  100.00  61.00-180.00   84
118  ω     79.00 105.00   0.50    0.43    --  100.00  61.00  60.00   52
119  ω     89.00 117.00   0.50    0.43    --  100.00 -53.00  30.00   56
120  ω     46.00  78.00   0.50    0.43    --  100.00 -53.00  30.00   64
121  ω    116.00 146.00   0.50    0.43    --  100.00  69.00-120.00   60
122  ω     78.00 112.00   0.50    0.43    --  100.00  69.00 -30.00   68
123  ω    116.00 142.00   0.50    0.43    --  100.00   0.00-180.00   52
124  ω     80.00 113.00   0.50    0.43    --  100.00 -37.00  60.00   66
125  ω     35.00  96.00   0.50    0.43    --  100.00 -22.00  30.00  122
126  ω     78.00 109.00   0.50    0.43    --  100.00  69.00-120.00   62
127  ω     42.00  78.00   0.50    0.43    --  100.00 -37.00 -90.00   72
128  ω     76.00 102.00   0.50    0.43    --  100.00  69.00  90.00   52
129  ω     76.00 102.00   0.50    0.43    --  100.00  69.00 -60.00   52
130  ω     33.00  62.00   0.50    0.43    --  100.00 -37.00  60.00   58
131  ω    119.00 154.00   0.50    0.43    --  100.00  53.00 -60.00   70
132  ω     80.00 107.00   0.50    0.43    --  100.00  53.00 -60.00   54
133  ω     80.00 140.00   0.50    0.43    --  100.00  53.00-150.00  120
134  ω     78.00 108.00   0.50    0.43    --  100.00   0.00-180.00   60
135  ω     78.00 103.00   0.50    0.43    --  100.00  61.00  90.00   50
136  ω     78.00 117.00   0.50    0.43    --  100.00  69.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1707685000
_diffrn_orient_matrix_UB_12      -0.0442018000
_diffrn_orient_matrix_UB_13      -0.0611693000
_diffrn_orient_matrix_UB_21      0.0375426000
_diffrn_orient_matrix_UB_22      -0.0630723000
_diffrn_orient_matrix_UB_23      0.1559150000
_diffrn_orient_matrix_UB_31      -0.0535338000
_diffrn_orient_matrix_UB_32      -0.1579377000
_diffrn_orient_matrix_UB_33      0.0386819000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2629
_reflns_number_total             2890
_reflns_odcompleteness_completeness 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.087
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_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
Pd1 Pd 0.5000 0.0000 0.0000 0.01944(13) Uani 1 2 d S . P . .
Br1S Br 0.51070(5) 0.56907(5) 0.77327(4) 0.02647(14) Uani 1 1 d . . . . .
Br2S Br 0.82745(4) 0.40064(5) 0.62134(4) 0.02606(14) Uani 1 1 d . . . . .
S2 S 0.22434(11) -0.00248(11) 0.05045(10) 0.0229(2) Uani 1 1 d . . . . .
S1 S 0.41157(10) 0.16504(11) 0.11084(10) 0.0221(2) Uani 1 1 d . . . . .
F4S F 0.2091(3) 0.4442(3) 0.7909(3) 0.0300(5) Uani 1 1 d . . . . .
F2S F 0.4184(3) 0.0994(3) 0.5869(3) 0.0315(5) Uani 1 1 d . . . . .
F3S F 0.1655(3) 0.2368(3) 0.7051(3) 0.0295(5) Uani 1 1 d . . . . .
F1S F 0.7146(3) 0.1788(3) 0.5461(3) 0.0312(5) Uani 1 1 d . . . . .
N1 N 0.0916(4) 0.1805(4) 0.1827(3) 0.0239(7) Uani 1 1 d . . . . .
C6S C 0.3374(4) 0.3811(5) 0.7303(4) 0.0231(8) Uani 1 1 d . . . . .
C2S C 0.6162(4) 0.3536(4) 0.6497(4) 0.0214(8) Uani 1 1 d . . . . .
C3S C 0.5932(4) 0.2467(4) 0.6066(4) 0.0226(8) Uani 1 1 d . . . . .
C5S C 0.3127(4) 0.2739(4) 0.6870(4) 0.0222(8) Uani 1 1 d . . . . .
C1S C 0.4882(4) 0.4223(4) 0.7121(4) 0.0232(8) Uani 1 1 d . . . . .
C5 C -0.1337(5) 0.2683(5) 0.0537(5) 0.0314(9) Uani 1 1 d . . . . .
H5A H -0.0652 0.2719 -0.0394 0.047 Uiso 1 1 calc R U . . .
H5B H -0.1369 0.3676 0.0543 0.047 Uiso 1 1 calc R U . . .
H5C H -0.2412 0.2441 0.0612 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1191(5) 0.1921(5) 0.4100(4) 0.0291(9) Uani 1 1 d . . . . .
H3A H 0.2167 0.1272 0.4132 0.044 Uiso 1 1 calc R U . . .
H3B H 0.0278 0.1283 0.4694 0.044 Uiso 1 1 calc R U . . .
H3C H 0.1252 0.2627 0.4508 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1000(5) 0.2827(5) 0.2487(4) 0.0257(8) Uani 1 1 d . . . . .
H2A H 0.0019 0.3489 0.2455 0.031 Uiso 1 1 calc R U . . .
H2B H 0.1910 0.3490 0.1893 0.031 Uiso 1 1 calc R U . . .
C4S C 0.4410(5) 0.2059(5) 0.6256(4) 0.0253(8) Uani 1 1 d . . . . .
C4 C -0.0678(4) 0.1455(5) 0.1863(4) 0.0263(8) Uani 1 1 d . . . . .
H4A H -0.1404 0.1381 0.2803 0.032 Uiso 1 1 calc R U . . .
H4B H -0.0625 0.0456 0.1843 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2202(4) 0.1236(4) 0.1242(4) 0.0213(7) 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
Pd1 S2 2.3286(9) 2_655 ?
Pd1 S2 2.3286(9) . ?
Pd1 S1 2.3283(9) 2_655 ?
Pd1 S1 2.3283(9) . ?
Br1S C1S 1.880(4) . ?
Br2S C2S 1.889(4) . ?
S2 C1 1.724(4) . ?
S1 C1 1.739(4) . ?
F4S C6S 1.346(4) . ?
F2S C4S 1.341(5) . ?
F3S C5S 1.335(4) . ?
F1S C3S 1.335(4) . ?
N1 C2 1.473(5) . ?
N1 C4 1.473(5) . ?
N1 C1 1.305(5) . ?
C6S C5S 1.386(6) . ?
C6S C1S 1.380(5) . ?
C2S C3S 1.378(6) . ?
C2S C1S 1.383(5) . ?
C3S C4S 1.388(6) . ?
C5S C4S 1.376(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.529(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.526(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pd1 S2 180.0 2_655 . ?
S1 Pd1 S2 104.53(3) . 2_655 ?
S1 Pd1 S2 104.53(3) 2_655 . ?
S1 Pd1 S2 75.47(3) . . ?
S1 Pd1 S2 75.47(3) 2_655 2_655 ?
S1 Pd1 S1 180.0 2_655 . ?
C1 S2 Pd1 87.03(13) . . ?
C1 S1 Pd1 86.71(13) . . ?
C2 N1 C4 117.0(3) . . ?
C1 N1 C2 121.1(3) . . ?
C1 N1 C4 121.9(3) . . ?
F4S C6S C5S 117.8(3) . . ?
F4S C6S C1S 120.8(4) . . ?
C1S C6S C5S 121.4(4) . . ?
C3S C2S Br2S 117.5(3) . . ?
C3S C2S C1S 120.6(4) . . ?
C1S C2S Br2S 121.9(3) . . ?
F1S C3S C2S 121.8(3) . . ?
F1S C3S C4S 117.8(4) . . ?
C2S C3S C4S 120.4(4) . . ?
F3S C5S C6S 120.1(3) . . ?
F3S C5S C4S 120.3(4) . . ?
C4S C5S C6S 119.5(4) . . ?
C6S C1S Br1S 118.6(3) . . ?
C6S C1S C2S 118.5(4) . . ?
C2S C1S Br1S 122.9(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
N1 C2 C3 111.2(3) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
F2S C4S C3S 120.6(4) . . ?
F2S C4S C5S 119.9(4) . . ?
C5S C4S C3S 119.5(4) . . ?
N1 C4 C5 111.3(3) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
S2 C1 S1 110.8(2) . . ?
N1 C1 S2 125.0(3) . . ?
N1 C1 S1 124.2(3) . . ?

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
Pd1 S2 C1 S1 0.30(17) . . . . ?
Pd1 S2 C1 N1 -179.5(3) . . . . ?
Pd1 S1 C1 S2 -0.30(17) . . . . ?
Pd1 S1 C1 N1 179.5(3) . . . . ?
Br2S C2S C3S F1S -0.3(5) . . . . ?
Br2S C2S C3S C4S 179.4(3) . . . . ?
Br2S C2S C1S Br1S 0.4(5) . . . . ?
Br2S C2S C1S C6S -179.5(3) . . . . ?
F4S C6S C5S F3S 0.3(5) . . . . ?
F4S C6S C5S C4S -179.5(3) . . . . ?
F4S C6S C1S Br1S -0.2(5) . . . . ?
F4S C6S C1S C2S 179.7(3) . . . . ?
F3S C5S C4S F2S -1.5(5) . . . . ?
F3S C5S C4S C3S 179.5(3) . . . . ?
F1S C3S C4S F2S 1.3(6) . . . . ?
F1S C3S C4S C5S -179.7(3) . . . . ?
C6S C5S C4S F2S 178.3(3) . . . . ?
C6S C5S C4S C3S -0.7(6) . . . . ?
C2S C3S C4S F2S -178.5(3) . . . . ?
C2S C3S C4S C5S 0.5(6) . . . . ?
C3S C2S C1S Br1S -179.9(3) . . . . ?
C3S C2S C1S C6S 0.1(6) . . . . ?
C5S C6S C1S Br1S 179.8(3) . . . . ?
C5S C6S C1S C2S -0.3(6) . . . . ?
C1S C6S C5S F3S -179.7(3) . . . . ?
C1S C6S C5S C4S 0.5(6) . . . . ?
C1S C2S C3S F1S 180.0(3) . . . . ?
C1S C2S C3S C4S -0.3(6) . . . . ?
C2 N1 C4 C5 85.0(4) . . . . ?
C2 N1 C1 S2 177.4(3) . . . . ?
C2 N1 C1 S1 -2.4(5) . . . . ?
C4 N1 C2 C3 95.6(4) . . . . ?
C4 N1 C1 S2 -2.4(5) . . . . ?
C4 N1 C1 S1 177.8(3) . . . . ?
C1 N1 C2 C3 -84.2(4) . . . . ?
C1 N1 C4 C5 -95.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.763
