# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_pt2-otf_lt
_database_code_depnum_ccdc_archive 'CCDC 1894804'
loop_
_audit_author_name
_audit_author_address
'Jing Yang'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-08-21 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 N5 Pt, C F3 O3 S'
_chemical_formula_sum            'C18 H16 F3 N5 O3 Pt S'
_chemical_formula_weight         634.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1449(7)
_cell_length_b                   9.2946(3)
_cell_length_c                   26.3630(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.9640(10)
_cell_angle_gamma                90
_cell_volume                     4195.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    6.845
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1211 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.6733.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BAR
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4594
_reflns_number_total             5181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.041
_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)+(0.0200P)²+19.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{C1, N1}
{C12, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1) = Uanis(N1)
Uanis(C12) = Uanis(N2)
4. Others
 Fixed Sof: C1(0.5) H2A(0.5) H2B(0.5) H11A(0.5) H11(0.5) N1(0.5) C12(0.5)
 N2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C2(H2A), C2(H2B), C3(H3), C4(H4A), C5(H5), C8(H8), C9(H9),
 C10(H10), C11(H11A), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.50093(2) 0.26689(2) 0.46066(2) 0.01272(5) Uani 1 1 d . . . . .
C1 C 0.4362(2) 0.2151(4) 0.51866(14) 0.0158(7) Uani 0.5 1 d . U P A 1
N3 N 0.5718(2) 0.3303(3) 0.40356(12) 0.0172(7) Uani 1 1 d . . . . .
N4 N 0.6406(2) 0.3401(4) 0.33602(14) 0.0271(8) Uani 1 1 d . . . . .
H4 H 0.6672 0.3123 0.3101 0.033 Uiso 1 1 calc R . . . .
N5 N 0.41338(19) 0.3703(3) 0.41923(12) 0.0158(7) Uani 1 1 d . . . . .
N6 N 0.3354(2) 0.4339(4) 0.35529(14) 0.0276(9) Uani 1 1 d . . . . .
H6 H 0.3093 0.4311 0.3257 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3579(2) 0.2427(4) 0.52333(16) 0.0185(8) Uani 1 1 d . . . . .
H2A H 0.3288 0.2862 0.4958 0.022 Uiso 0.5 1 calc R . P A 1
H2B H 0.3288 0.2862 0.4958 0.022 Uiso 0.5 1 calc R . P A 2
C3 C 0.3206(2) 0.2086(4) 0.56704(16) 0.0192(8) Uani 1 1 d . . . . .
H3 H 0.2665 0.2279 0.5692 0.023 Uiso 1 1 calc R . . . .
C4 C 0.3626(2) 0.1458(4) 0.60788(15) 0.0202(9) Uani 1 1 d . . . . .
H4A H 0.3374 0.1226 0.6381 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4410(2) 0.1176(4) 0.60406(15) 0.0189(8) Uani 1 1 d . . . . .
H5 H 0.4702 0.0757 0.6319 0.023 Uiso 1 1 calc R . . . .
C6 C 0.4776(2) 0.1503(4) 0.55966(15) 0.0157(8) Uani 1 1 d . . . . .
C7 C 0.5592(2) 0.1217(4) 0.55123(15) 0.0153(8) Uani 1 1 d . . . . .
C8 C 0.6116(2) 0.0551(4) 0.58604(15) 0.0188(8) Uani 1 1 d . . . . .
H8 H 0.5946 0.0250 0.6181 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6883(3) 0.0327(4) 0.57399(17) 0.0228(9) Uani 1 1 d . . . . .
H9 H 0.7244 -0.0111 0.5978 0.027 Uiso 1 1 calc R . . . .
C10 C 0.7114(2) 0.0752(4) 0.52666(17) 0.0231(9) Uani 1 1 d . . . . .
H10 H 0.7635 0.0588 0.5174 0.028 Uiso 1 1 calc R . . . .
C11 C 0.6584(2) 0.1412(4) 0.49315(16) 0.0213(9) Uani 1 1 d . . . . .
H11A H 0.6749 0.1705 0.4609 0.026 Uiso 0.5 1 calc R . P A 2
H11 H 0.6749 0.1705 0.4609 0.026 Uiso 0.5 1 calc R . P A 1
C13 C 0.6070(3) 0.2539(4) 0.36852(17) 0.0239(9) Uani 1 1 d . . . . .
H13 H 0.6079 0.1518 0.3671 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6269(3) 0.4791(5) 0.34961(17) 0.0260(10) Uani 1 1 d . . . . .
H14 H 0.6440 0.5635 0.3332 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5841(3) 0.4727(4) 0.39117(16) 0.0231(9) Uani 1 1 d . . . . .
H15 H 0.5653 0.5533 0.4090 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3842(3) 0.3330(5) 0.37363(16) 0.0228(9) Uani 1 1 d . . . . .
H16 H 0.3963 0.2466 0.3565 0.027 Uiso 1 1 calc R . . . .
C17 C 0.3326(3) 0.5426(5) 0.39002(18) 0.0270(10) Uani 1 1 d . . . . .
H17 H 0.3029 0.6287 0.3869 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3812(3) 0.5023(4) 0.43000(17) 0.0219(9) Uani 1 1 d . . . . .
H18 H 0.3913 0.5561 0.4603 0.026 Uiso 1 1 calc R . . . .
S1 S 0.29807(6) 0.00695(11) 0.25810(4) 0.0208(2) Uani 1 1 d . . . . .
F1 F 0.3776(2) -0.2154(4) 0.22801(12) 0.0575(10) Uani 1 1 d . . . . .
F2 F 0.3455(2) -0.2249(3) 0.30578(12) 0.0543(10) Uani 1 1 d . . . . .
F3 F 0.43760(19) -0.0859(4) 0.28428(13) 0.0595(10) Uani 1 1 d . . . . .
O1 O 0.22594(19) -0.0701(4) 0.24785(12) 0.0325(8) Uani 1 1 d . . . . .
O2 O 0.30211(19) 0.0853(3) 0.30501(11) 0.0285(7) Uani 1 1 d . . . . .
O3 O 0.3254(2) 0.0791(3) 0.21419(12) 0.0345(8) Uani 1 1 d . . . . .
C19 C 0.3682(3) -0.1373(5) 0.26932(17) 0.0346(12) Uani 1 1 d . . . . .
N1 N 0.4362(2) 0.2151(4) 0.51866(14) 0.0158(7) Uani 0.5 1 d . U P A 2
C12 C 0.5832(2) 0.1658(3) 0.50485(13) 0.0137(7) Uani 0.5 1 d . U P A 2
N2 N 0.5832(2) 0.1658(3) 0.50485(13) 0.0137(7) Uani 0.5 1 d . U P A 1


_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 C1 1.994(4) . ?
Pt1 N3 2.068(3) . ?
Pt1 N5 2.049(3) . ?
Pt1 N1 1.994(4) . ?
Pt1 C12 2.014(3) . ?
Pt1 N2 2.014(3) . ?
C1 C2 1.378(6) . ?
C1 C6 1.398(5) . ?
N3 C13 1.334(5) . ?
N3 C15 1.382(5) . ?
N4 C13 1.326(6) . ?
N4 C14 1.365(5) . ?
N5 C16 1.324(5) . ?
N5 C18 1.381(5) . ?
N6 C16 1.331(6) . ?
N6 C17 1.366(6) . ?
C2 C3 1.383(6) . ?
C2 N1 1.378(6) . ?
C3 C4 1.392(6) . ?
C4 C5 1.378(6) . ?
C5 C6 1.390(5) . ?
C6 C7 1.453(5) . ?
C6 N1 1.398(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.372(5) . ?
C7 N2 1.372(5) . ?
C8 C9 1.384(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.378(6) . ?
C11 C12 1.361(5) . ?
C11 N2 1.361(5) . ?
C14 C15 1.352(6) . ?
C17 C18 1.362(6) . ?
S1 O1 1.442(3) . ?
S1 O2 1.434(3) . ?
S1 O3 1.437(3) . ?
S1 C19 1.815(5) . ?
F1 C19 1.326(6) . ?
F2 C19 1.333(6) . ?
F3 C19 1.324(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N3 176.28(13) . . ?
C1 Pt1 N5 95.77(14) . . ?
C1 Pt1 N2 81.06(14) . . ?
N5 Pt1 N3 85.40(13) . . ?
N1 Pt1 N3 176.28(13) . . ?
N1 Pt1 N5 95.77(14) . . ?
N1 Pt1 C12 81.06(14) . . ?
C12 Pt1 N3 97.71(13) . . ?
C12 Pt1 N5 176.72(13) . . ?
N2 Pt1 N3 97.71(13) . . ?
N2 Pt1 N5 176.72(13) . . ?
C2 C1 Pt1 127.4(3) . . ?
C2 C1 C6 117.9(4) . . ?
C6 C1 Pt1 114.6(3) . . ?
C13 N3 Pt1 131.0(3) . . ?
C13 N3 C15 105.4(3) . . ?
C15 N3 Pt1 123.2(3) . . ?
C13 N4 C14 108.4(4) . . ?
C16 N5 Pt1 126.4(3) . . ?
C16 N5 C18 106.4(3) . . ?
C18 N5 Pt1 126.6(3) . . ?
C16 N6 C17 108.7(4) . . ?
C1 C2 C3 121.7(4) . . ?
N1 C2 C3 121.7(4) . . ?
C2 C3 C4 119.9(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 C6 120.3(4) . . ?
C1 C6 C7 114.5(3) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 124.7(4) . . ?
C5 C6 N1 120.8(4) . . ?
N1 C6 C7 114.5(3) . . ?
C8 C7 C6 124.9(4) . . ?
C12 C7 C6 114.6(3) . . ?
C12 C7 C8 120.4(4) . . ?
N2 C7 C6 114.6(3) . . ?
N2 C7 C8 120.4(4) . . ?
C9 C8 C7 120.1(4) . . ?
C8 C9 C10 118.9(4) . . ?
C11 C10 C9 119.6(4) . . ?
C12 C11 C10 122.0(4) . . ?
N2 C11 C10 122.0(4) . . ?
N4 C13 N3 110.7(4) . . ?
C15 C14 N4 106.2(4) . . ?
C14 C15 N3 109.3(4) . . ?
N5 C16 N6 110.3(4) . . ?
C18 C17 N6 105.9(4) . . ?
C17 C18 N5 108.7(4) . . ?
O1 S1 C19 102.6(2) . . ?
O2 S1 O1 114.6(2) . . ?
O2 S1 O3 117.05(19) . . ?
O2 S1 C19 103.4(2) . . ?
O3 S1 O1 113.1(2) . . ?
O3 S1 C19 103.6(2) . . ?
F1 C19 S1 112.2(3) . . ?
F1 C19 F2 108.1(4) . . ?
F2 C19 S1 110.7(4) . . ?
F3 C19 S1 111.1(4) . . ?
F3 C19 F1 107.3(4) . . ?
F3 C19 F2 107.3(4) . . ?
C2 N1 Pt1 127.4(3) . . ?
C2 N1 C6 117.9(4) . . ?
C6 N1 Pt1 114.6(3) . . ?
C7 C12 Pt1 114.9(3) . . ?
C11 C12 Pt1 126.2(3) . . ?
C11 C12 C7 118.8(3) . . ?
C7 N2 Pt1 114.9(3) . . ?
C11 N2 Pt1 126.2(3) . . ?
C11 N2 C7 118.8(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_pt1-cl_lt
_database_code_depnum_ccdc_archive 'CCDC 1894809'
loop_
_audit_author_name
_audit_author_address
'Jing Yang'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_pt1-cl_lt           
;
PROBLEM: Low Bond Precision on C-C Bonds 0.048 Ang.
RESPONSE: The diffraction is weak at low temperature due to the tiny crystal.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT971_pt1-cl_lt           
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Pt1  2.92 eA-3.
RESPONSE: The unexpected residual density around the heavy metal
atoms was caused by the heavy metals have stronger scattering to X-rays.
There is wrongly assigned atom types,unaccounted for solvent and other model errors.
;
# end Validation Reply Form


_audit_creation_date             2019-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 N3 Pt, 0.5(Cl2)'
_chemical_formula_sum            'C21 H16 Cl N3 Pt'
_chemical_formula_weight         540.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   3.68080(10)
_cell_length_b                   15.8713(6)
_cell_length_c                   18.2288(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1064.91(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7830
_cell_measurement_theta_min      3.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                1041
_reflns_number_total             1044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.829
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.304
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.137
_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)+(0.1329P)²+8.9795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(12)
 0.45(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Shared sites
{C1, N1}
4. Restrained distances
 C1-C2
 1.42 with sigma of 0.02
 N1-C6
 1.4 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1) = Uanis(N1)
6. Others
 Fixed Sof: N1(0.75) C1(0.25) H6A(0.5) H6B(0.5) Cl1(0.05) Cl2(0.05) Cl3(0.075)
 Cl4(0.025) Cl5(0.05)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6A), C6(H6B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.0000 0.5000 0.0456(5) Uani 1 4 d S T P . .
N1 N 0.930(6) 0.0990(10) 0.4298(9) 0.053(5) Uani 0.75 1 d D U . A 2
C1 C 0.930(6) 0.0990(10) 0.4298(9) 0.053(5) Uani 0.25 1 d D U . A 1
C2 C 0.945(10) 0.1784(13) 0.4618(14) 0.059(9) Uani 1 1 d D . . . .
C3 C 0.843(9) 0.246(2) 0.4209(19) 0.078(9) Uani 1 1 d . . . . .
H3 H 0.8595 0.3009 0.4424 0.094 Uiso 1 1 calc R . . . .
C4 C 0.719(10) 0.240(3) 0.351(2) 0.088(11) Uani 1 1 d . . . . .
H4 H 0.6460 0.2885 0.3244 0.106 Uiso 1 1 calc R . . . .
C5 C 0.702(6) 0.166(3) 0.3224(17) 0.079(10) Uani 1 1 d . . . . .
H5 H 0.6226 0.1606 0.2730 0.095 Uiso 1 1 calc R . . . .
C6 C 0.795(7) 0.093(2) 0.3596(11) 0.067(7) Uani 1 1 d D . . . .
H6A H 0.7654 0.0398 0.3369 0.080 Uiso 0.5 1 calc R . . A 1
H6B H 0.7654 0.0398 0.3369 0.080 Uiso 0.5 1 calc R . . A 2
Cl1 Cl 0.90(4) 0.058(8) 0.077(9) 0.080(13) Uani 0.05 1 d . U . B 1
Cl2 Cl 0.5000 0.0000 0.157(5) 0.080(13) Uani 0.1 2 d S TU P C 2
Cl3 Cl 0.75(3) 0.004(18) 0.153(5) 0.080(13) Uani 0.075 1 d . U . B -1
Cl4 Cl 1.0000 0.0000 0.155(11) 0.080(13) Uani 0.05 2 d S TU P D 4
Cl5 Cl 1.13(5) 0.047(8) 0.183(10) 0.080(14) Uani 0.05 1 d . U . E 5


_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 N1 2.043(17) . ?
Pt1 N1 2.043(17) 3_556 ?
Pt1 N1 2.043(17) 2_755 ?
Pt1 N1 2.043(17) 4_756 ?
Pt1 C1 2.043(17) . ?
Pt1 C1 2.043(17) 4_756 ?
Pt1 C1 2.043(17) 3_556 ?
Pt1 C1 2.043(17) 2_755 ?
N1 C2 1.39(2) . ?
N1 C6 1.38(2) . ?
C1 C2 1.39(2) . ?
C1 C6 1.38(2) . ?
C2 C2 1.45(5) 4_756 ?
C2 C3 1.37(4) . ?
C3 C4 1.35(5) . ?
C4 C5 1.30(6) . ?
C5 C6 1.37(5) . ?
Cl1 Cl1 2.0(3) 2_755 ?
Cl1 Cl3 1.7(2) . ?
Cl5 Cl5 1.8(3) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 79.4(9) . 4_756 ?
N1 Pt1 N1 79.4(9) 2_755 3_556 ?
N1 Pt1 N1 165.6(12) . 3_556 ?
N1 Pt1 N1 102.4(9) . 2_755 ?
N1 Pt1 N1 165.6(12) 4_756 2_755 ?
N1 Pt1 N1 102.4(9) 4_756 3_556 ?
C1 Pt1 C1 79.4(9) . 4_756 ?
C1 Pt1 C1 79.4(9) 2_755 3_556 ?
C1 Pt1 C1 165.6(12) . 3_556 ?
C1 Pt1 C1 102.4(9) 4_756 3_556 ?
C1 Pt1 C1 102.4(9) . 2_755 ?
C1 Pt1 C1 165.6(12) 4_756 2_755 ?
C2 N1 Pt1 115.5(15) . . ?
C6 N1 Pt1 125.2(17) . . ?
C6 N1 C2 118(2) . . ?
C2 C1 Pt1 115.5(15) . . ?
C6 C1 Pt1 125.2(17) . . ?
C6 C1 C2 118(2) . . ?
N1 C2 C2 114.5(14) . 4_756 ?
C1 C2 C2 114.5(14) . 4_756 ?
C3 C2 N1 119(3) . . ?
C3 C2 C1 119(3) . . ?
C3 C2 C2 126.9(19) . 4_756 ?
C4 C3 C2 123(3) . . ?
C5 C4 C3 118(3) . . ?
C4 C5 C6 123(3) . . ?
C5 C6 N1 120(3) . . ?
C5 C6 C1 120(3) . . ?
Cl3 Cl1 Cl1 70(9) . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(12)
2 0.45(12)

