# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1967647'
loop_
_audit_author_name
_audit_author_address
'She Pengfei'
;NJUPT
China
;
_audit_update_record             
;
2019-11-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 F N3 Pt S0.50'
_chemical_formula_weight         426.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -4.5932 6.9264 '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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.768(2)
_cell_length_b                   13.774(4)
_cell_length_c                   13.880(4)
_cell_angle_alpha                87.61(2)
_cell_angle_beta                 85.88(2)
_cell_angle_gamma                87.59(2)
_cell_volume                     1288.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3704
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      67.63

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    21.106
_shelx_estimated_absorpt_T_min   0.085
_shelx_estimated_absorpt_T_max   0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6635
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.195
_diffrn_reflns_theta_max         68.160
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measured_fraction_theta_full 0.778
_diffrn_reflns_Laue_measured_fraction_max 0.771
_diffrn_reflns_Laue_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_point_group_measured_fraction_full 0.778
_reflns_number_total             3619
_reflns_number_gt                3174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+79.8364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3619
_refine_ls_number_parameters     335
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.71116(14) 0.22653(8) 0.68256(9) 0.0533(4) Uani 1 1 d . . . . .
Pt2 Pt 0.20495(12) 0.19383(6) 0.72241(7) 0.0291(3) Uani 1 1 d . . . . .
S1 S 0.1437(9) 0.2403(5) 1.0382(5) 0.0471(14) Uani 1 1 d . . . . .
F1 F 0.706(3) 0.5977(16) 0.5381(13) 0.095(6) Uani 1 1 d . . . . .
F2 F 0.654(2) 0.5499(9) 0.8739(10) 0.047(3) Uani 1 1 d . . . . .
N1 N 0.752(4) 0.000(2) 0.699(3) 0.108(14) Uani 1 1 d . . . . .
N2 N 0.757(7) 0.226(3) 0.459(2) 0.132(16) Uani 1 1 d . . . . .
N3 N 0.683(3) 0.2448(14) 0.8281(17) 0.045(5) Uani 1 1 d . . . . .
N4 N 0.191(3) 0.3370(12) 0.7615(14) 0.035(4) Uani 1 1 d . . . . .
N5 N 0.232(4) 0.2166(13) 0.5664(13) 0.048(5) Uani 1 1 d D . . . .
H5A H 0.1396 0.2616 0.5467 0.057 Uiso 1 1 calc R U . A 1
H5B H 0.3547 0.2370 0.5461 0.057 Uiso 1 1 calc R U . A 1
N6 N 0.215(3) 0.0469(14) 0.6887(14) 0.052(6) Uani 1 1 d D . . . .
H6A H 0.2956 0.0121 0.7283 0.063 Uiso 1 1 calc R U . B 1
H6B H 0.0916 0.0229 0.6972 0.063 Uiso 1 1 calc R U . B 1
C1 C 0.696(3) 0.374(2) 0.6829(18) 0.047(6) Uani 1 1 d . . . . .
C2 C 0.705(4) 0.437(2) 0.6024(19) 0.054(7) Uani 1 1 d . . . . .
H2 H 0.7167 0.4137 0.5389 0.065 Uiso 1 1 calc R U . . .
C3 C 0.697(3) 0.534(2) 0.6178(17) 0.048(6) Uani 1 1 d . . . . .
C4 C 0.678(4) 0.5756(17) 0.705(2) 0.048(6) Uani 1 1 d . . . . .
H4 H 0.6688 0.6442 0.7111 0.057 Uiso 1 1 calc R U . . .
C5 C 0.673(3) 0.5110(15) 0.7849(15) 0.031(5) Uani 1 1 d . . . . .
C6 C 0.680(3) 0.4099(14) 0.7761(15) 0.026(4) Uani 1 1 d . . . . .
C7 C 0.668(3) 0.3374(14) 0.8567(14) 0.025(4) Uani 1 1 d . U . . .
C8 C 0.646(3) 0.3569(15) 0.9528(17) 0.035(5) Uani 1 1 d . . . . .
H8 H 0.6388 0.4221 0.9728 0.042 Uiso 1 1 calc R U . . .
C9 C 0.634(3) 0.2813(17) 1.0196(17) 0.040(5) Uani 1 1 d . . . . .
H9 H 0.6142 0.2939 1.0865 0.048 Uiso 1 1 calc R U . . .
C10 C 0.652(3) 0.1883(18) 0.991(2) 0.054(7) Uani 1 1 d . . . . .
H10 H 0.6497 0.1353 1.0367 0.065 Uiso 1 1 calc R U . . .
C11 C 0.672(3) 0.1722(16) 0.895(2) 0.047(7) Uani 1 1 d . . . . .
H11 H 0.6785 0.1072 0.8743 0.056 Uiso 1 1 calc R U . . .
C12 C 0.723(5) 0.074(3) 0.699(3) 0.102(16) Uani 1 1 d . . . . .
C13 C 0.737(5) 0.223(3) 0.549(4) 0.118(19) Uani 1 1 d . . . . .
C14 C 0.184(3) 0.4110(14) 0.7024(15) 0.032(5) Uani 1 1 d . . . . .
H14 H 0.1828 0.4013 0.6351 0.038 Uiso 1 1 calc R U . . .
C15 C 0.178(3) 0.5059(14) 0.7355(16) 0.033(5) Uani 1 1 d . U . . .
H15 H 0.1910 0.5606 0.6919 0.040 Uiso 1 1 calc R U . . .
C16 C 0.154(4) 0.5163(19) 0.834(2) 0.048(7) Uani 1 1 d . . . . .
H16 H 0.1322 0.5797 0.8585 0.057 Uiso 1 1 calc R U . . .
C17 C 0.158(3) 0.4495(16) 0.8890(16) 0.030(5) Uani 1 1 d . . . . .
H17 H 0.1562 0.4604 0.9562 0.036 Uiso 1 1 calc R U . . .
C18 C 0.166(3) 0.3487(13) 0.8565(13) 0.023(4) Uani 1 1 d . U . . .
C19 C 0.167(3) 0.2607(15) 0.9125(15) 0.029(4) Uani 1 1 d . U . . .
C20 C 0.184(3) 0.1736(13) 0.8656(15) 0.025(4) Uani 1 1 d . . . . .
C21 C 0.179(3) 0.0923(16) 0.9308(17) 0.039(5) Uani 1 1 d . U . . .
H21 H 0.1856 0.0269 0.9111 0.046 Uiso 1 1 calc R U . . .
C22 C 0.163(4) 0.117(2) 1.023(2) 0.053(7) Uani 1 1 d . . . . .
H22 H 0.1632 0.0705 1.0756 0.064 Uiso 1 1 calc R U . . .
C23 C 0.198(8) 0.119(2) 0.528(3) 0.044(14) Uani 0.53(7) 1 d D U P C 1
H23A H 0.0539 0.1094 0.5283 0.053 Uiso 0.53(7) 1 calc R U P C 1
H23B H 0.2538 0.1170 0.4598 0.053 Uiso 0.53(7) 1 calc R U P C 1
C24 C 0.293(7) 0.039(3) 0.5862(18) 0.029(11) Uani 0.53(7) 1 d D U P C 1
H24A H 0.2609 -0.0250 0.5621 0.034 Uiso 0.53(7) 1 calc R U P C 1
H24B H 0.4385 0.0441 0.5808 0.034 Uiso 0.53(7) 1 calc R U P C 1
C23' C 0.306(8) 0.123(2) 0.523(3) 0.040(15) Uani 0.47(7) 1 d D U P C 2
H23C H 0.2741 0.1222 0.4545 0.048 Uiso 0.47(7) 1 calc R U P C 2
H23D H 0.4508 0.1142 0.5264 0.048 Uiso 0.47(7) 1 calc R U P C 2
C24' C 0.200(10) 0.046(4) 0.5817(19) 0.047(16) Uani 0.47(7) 1 d D U P C 2
H24C H 0.2535 -0.0184 0.5593 0.056 Uiso 0.47(7) 1 calc R U P C 2
H24D H 0.0584 0.0507 0.5686 0.056 Uiso 0.47(7) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 1.85(5) . ?
Pt1 C1 2.04(3) . ?
Pt1 N3 2.04(2) . ?
Pt1 C12 2.10(4) . ?
Pt2 C20 1.99(2) . ?
Pt2 N4 2.063(16) . ?
Pt2 N6 2.093(18) . ?
Pt2 N5 2.171(18) . ?
S1 C22 1.72(3) . ?
S1 C19 1.75(2) . ?
F1 C3 1.38(3) . ?
F2 C5 1.36(2) . ?
N1 C12 1.03(4) . ?
N2 C13 1.24(6) . ?
N3 C11 1.33(4) . ?
N3 C7 1.35(3) . ?
N4 C14 1.28(3) . ?
N4 C18 1.33(3) . ?
N5 C23' 1.49(3) . ?
N5 C23 1.50(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C24 1.49(3) . ?
N6 C24' 1.50(3) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
C1 C2 1.38(4) . ?
C1 C6 1.40(3) . ?
C2 C3 1.35(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(4) . ?
C4 C5 1.39(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(3) . ?
C6 C7 1.47(3) . ?
C7 C8 1.37(3) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.36(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.35(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C14 C15 1.40(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.17(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.48(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(3) . ?
C19 C20 1.39(3) . ?
C20 C21 1.41(3) . ?
C21 C22 1.33(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.49(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23' C24' 1.49(4) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 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
C13 Pt1 C1 93.8(16) . . ?
C13 Pt1 N3 174.3(15) . . ?
C1 Pt1 N3 80.6(9) . . ?
C13 Pt1 C12 92.5(18) . . ?
C1 Pt1 C12 173.8(14) . . ?
N3 Pt1 C12 93.2(13) . . ?
C20 Pt2 N4 80.6(7) . . ?
C20 Pt2 N6 97.1(8) . . ?
N4 Pt2 N6 177.6(8) . . ?
C20 Pt2 N5 179.2(8) . . ?
N4 Pt2 N5 99.1(7) . . ?
N6 Pt2 N5 83.2(8) . . ?
C22 S1 C19 90.0(11) . . ?
C11 N3 C7 119(2) . . ?
C11 N3 Pt1 124.5(17) . . ?
C7 N3 Pt1 116.3(16) . . ?
C14 N4 C18 120.2(17) . . ?
C14 N4 Pt2 125.1(15) . . ?
C18 N4 Pt2 114.3(14) . . ?
C23' N5 Pt2 108(2) . . ?
C23 N5 Pt2 105(2) . . ?
C23 N5 H5A 110.8 . . ?
Pt2 N5 H5A 110.8 . . ?
C23 N5 H5B 110.8 . . ?
Pt2 N5 H5B 110.8 . . ?
H5A N5 H5B 108.9 . . ?
C24 N6 Pt2 108.4(19) . . ?
C24' N6 Pt2 106(2) . . ?
C24 N6 H6A 110.0 . . ?
Pt2 N6 H6A 110.0 . . ?
C24 N6 H6B 110.0 . . ?
Pt2 N6 H6B 110.0 . . ?
H6A N6 H6B 108.4 . . ?
C2 C1 C6 121(2) . . ?
C2 C1 Pt1 126.3(19) . . ?
C6 C1 Pt1 112.7(19) . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 126(2) . . ?
C2 C3 F1 118(2) . . ?
C4 C3 F1 116(2) . . ?
C3 C4 C5 115(2) . . ?
C3 C4 H4 122.4 . . ?
C5 C4 H4 122.4 . . ?
F2 C5 C4 117.2(19) . . ?
F2 C5 C6 120.3(19) . . ?
C4 C5 C6 122(2) . . ?
C1 C6 C5 118(2) . . ?
C1 C6 C7 116.8(19) . . ?
C5 C6 C7 125.5(18) . . ?
N3 C7 C8 121(2) . . ?
N3 C7 C6 113.5(18) . . ?
C8 C7 C6 126.0(18) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N3 C11 C10 122(2) . . ?
N3 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N1 C12 Pt1 170(4) . . ?
N2 C13 Pt1 177(4) . . ?
N4 C14 C15 121(2) . . ?
N4 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 117(2) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C17 C16 C15 122(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 122(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N4 C18 C19 114.1(16) . . ?
N4 C18 C17 116.8(18) . . ?
C19 C18 C17 128.9(18) . . ?
C20 C19 C18 118.7(18) . . ?
C20 C19 S1 111.0(15) . . ?
C18 C19 S1 130.3(15) . . ?
C19 C20 C21 112.3(19) . . ?
C19 C20 Pt2 112.1(14) . . ?
C21 C20 Pt2 135.6(15) . . ?
C22 C21 C20 113(2) . . ?
C22 C21 H21 123.6 . . ?
C20 C21 H21 123.6 . . ?
C21 C22 S1 114(2) . . ?
C21 C22 H22 123.0 . . ?
S1 C22 H22 123.0 . . ?
C24 C23 N5 111(3) . . ?
C24 C23 H23A 109.4 . . ?
N5 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N5 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N6 C24 C23 108(3) . . ?
N6 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
N6 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C24' C23' N5 105(3) . . ?
C24' C23' H23C 110.7 . . ?
N5 C23' H23C 110.7 . . ?
C24' C23' H23D 110.7 . . ?
N5 C23' H23D 110.7 . . ?
H23C C23' H23D 108.8 . . ?
C23' C24' N6 116(4) . . ?
C23' C24' H24C 108.3 . . ?
N6 C24' H24C 108.3 . . ?
C23' C24' H24D 108.3 . . ?
N6 C24' H24D 108.3 . . ?
H24C C24' H24D 107.4 . . ?

_refine_diff_density_max         2.715
_refine_diff_density_min         -3.106
_refine_diff_density_rms         0.321

