# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1947794'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[PtCl(tpypy)]Cl'
_chemical_formula_moiety         'C20 H14 Cl N4 Pt, Cl, H2 O'
_chemical_formula_sum            'C20 H16 Cl2 N4 O Pt'
_chemical_formula_weight         594.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H14N4PtCl
_chemical_oxdiff_usercomment     150K
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.31030(10)
_cell_length_b                   21.8568(4)
_cell_length_c                   16.0035(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.688(2)
_cell_angle_gamma                90
_cell_volume                     1844.82(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9110
_cell_measurement_theta_min      3.4250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.060
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -36.00   0.50    2.60    --  -46.62 -42.00  -0.00  164
  2  ω    -69.00 -30.00   0.50    1.82    --  -84.50  42.00 152.00   78
  3  ω    -30.00  15.00   0.50    2.60    --  -46.62  42.00 152.00   90
  4  ω     76.00 101.00   0.50    2.60    --   46.62  42.00 152.00   50
  5  ω    141.00 177.00   0.50    1.82    --  108.56  42.00 152.00   72
  6  ω     97.00 137.00   0.50    1.82    --  108.56  42.00 152.00   80
  7  ω     36.00  62.00   0.50    1.82    --  108.56 -42.00  -0.00   52
  8  ω     35.00  68.00   0.50    1.82    --  108.56 -37.00  30.00   66
  9  ω     37.00  67.00   0.50    1.82    --  108.56 -37.00   0.00   60
 10  ω     37.00  62.00   0.50    1.82    --  108.56 -37.00 -30.00   50
 11  ω     43.00  68.00   0.50    1.82    --  108.56 -37.00 -90.00   50
 12  ω     37.00  73.00   0.50    1.82    --  108.56 -19.00-120.00   72
 13  ω     35.00  66.00   0.50    1.82    --  108.56 -37.00-150.00   62
 14  ω     36.00  66.00   0.50    1.82    --  108.56 -37.00-120.00   60
 15  ω     36.00  61.00   0.50    1.82    --  108.56 -37.00 -60.00   50
 16  ω     33.00  72.00   0.50    1.82    --  108.56 -19.00   0.00   78
 17  ω     40.00  67.00   0.50    1.82    --  108.56 -37.00  60.00   54
 18  ω     41.00  69.00   0.50    1.82    --  108.56 -37.00 150.00   56
 19  ω      8.00  45.00   0.50    2.60    --   46.62 -42.00  -0.00   74
 20  ω     54.00  90.00   0.50    1.82    --  108.56 -99.00 -60.00   72
 21  ω     79.00 106.00   0.50    1.82    --  108.56-125.00 -60.00   54
 22  ω     36.00  62.00   0.50    1.82    --  108.56-125.00 -60.00   52
 23  ω     36.00  95.00   0.50    2.60    --   46.62-125.00-180.00  118
 24  ω     35.00  67.00   0.50    1.82    --  108.56 -37.00-180.00   64
 25  ω     39.00  65.00   0.50    1.82    --  108.56 -19.00-150.00   52
 26  ω    -53.00 -14.00   0.50    1.82    --  -84.50  57.00 -30.00   78
 27  ω    -96.00 -69.00   0.50    1.82    --  -84.50  57.00 -30.00   54
 28  ω   -138.00-113.00   0.50    1.82    --  -84.50 -42.00  -0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1736520000
_diffrn_orient_matrix_UB_12      -0.0087497000
_diffrn_orient_matrix_UB_13      -0.0832065000
_diffrn_orient_matrix_UB_21      -0.1881115000
_diffrn_orient_matrix_UB_22      -0.0364370000
_diffrn_orient_matrix_UB_23      0.0469878000
_diffrn_orient_matrix_UB_31      -0.1403727000
_diffrn_orient_matrix_UB_32      0.0596956000
_diffrn_orient_matrix_UB_33      0.0164805000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2754
_reflns_number_total             3299
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0320
_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)+(0.0517P)²+0.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C17(H17), C16(H16), C20(H20), C13(H13), C14(H14), C9(H9),
 C1(H1), C12(H12), C7(H7), C3(H3), C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.42437(4) 0.45832(2) 0.35437(2) 0.02138(11) Uani 1 1 d . . . . .
Cl1 Cl 1.7582(3) 0.52580(7) 0.37556(10) 0.0298(3) Uani 1 1 d . . . . .
N1 N 1.2511(8) 0.4928(2) 0.2458(3) 0.0235(10) Uani 1 1 d . . . . .
N2 N 1.1460(9) 0.4010(2) 0.3354(3) 0.0212(10) Uani 1 1 d . . . . .
N3 N 1.5084(9) 0.4050(2) 0.4577(3) 0.0243(10) Uani 1 1 d . . . . .
N4 N 0.1316(10) 0.1922(3) 0.2623(3) 0.0337(12) Uani 1 1 d . . . . .
C11 C 1.3419(10) 0.3579(3) 0.4619(3) 0.0207(12) Uani 1 1 d . . . . .
C5 C 1.0418(12) 0.4604(3) 0.2146(4) 0.0256(13) Uani 1 1 d . . . . .
C6 C 0.9838(11) 0.4068(3) 0.2659(4) 0.0252(13) Uani 1 1 d . . . . .
C18 C 0.5420(11) 0.2744(3) 0.2927(3) 0.0235(12) Uani 1 1 d . . . . .
C8 C 0.7556(11) 0.3184(3) 0.3078(4) 0.0253(13) Uani 1 1 d . . . . .
C15 C 1.7050(10) 0.4114(3) 0.5171(3) 0.0236(12) Uani 1 1 d . . . . .
H15 H 1.817661 0.443589 0.513520 0.028 Uiso 1 1 calc R . . . .
C10 C 1.1315(11) 0.3554(3) 0.3924(4) 0.0226(12) Uani 1 1 d . . . . .
C19 C 0.5176(12) 0.2253(3) 0.3441(4) 0.0308(14) Uani 1 1 d . . . . .
H19 H 0.638200 0.218103 0.389970 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3535(11) 0.2816(3) 0.2245(4) 0.0303(14) Uani 1 1 d . . . . .
H17 H 0.360343 0.314420 0.187844 0.036 Uiso 1 1 calc R . . . .
C16 C 0.1584(11) 0.2401(3) 0.2121(4) 0.0273(13) Uani 1 1 d . . . . .
H16 H 0.037417 0.245641 0.165815 0.033 Uiso 1 1 calc R . . . .
C20 C 0.3104(12) 0.1860(3) 0.3271(4) 0.0322(14) Uani 1 1 d . . . . .
H20 H 0.296729 0.153369 0.363603 0.039 Uiso 1 1 calc R . . . .
C13 C 1.5810(12) 0.3229(3) 0.5879(4) 0.0323(14) Uani 1 1 d . . . . .
H13 H 1.608568 0.294705 0.631516 0.039 Uiso 1 1 calc R . . . .
C14 C 1.7442(11) 0.3711(3) 0.5835(3) 0.0277(13) Uani 1 1 d . . . . .
H14 H 1.880121 0.376532 0.625009 0.033 Uiso 1 1 calc R . . . .
C9 C 0.9347(10) 0.3135(3) 0.3795(4) 0.0223(12) Uani 1 1 d . . . . .
H9 H 0.921179 0.282231 0.418103 0.027 Uiso 1 1 calc R . . . .
C1 C 1.3174(13) 0.5424(3) 0.2040(4) 0.0330(15) Uani 1 1 d . . . . .
H1 H 1.460437 0.564535 0.225200 0.040 Uiso 1 1 calc R . . . .
C12 C 1.3736(12) 0.3163(3) 0.5267(4) 0.0290(13) Uani 1 1 d . . . . .
H12 H 1.258979 0.284450 0.529640 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7852(10) 0.3664(3) 0.2506(3) 0.0218(12) Uani 1 1 d . . . . .
H7 H 0.670118 0.370630 0.202530 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9651(14) 0.5298(3) 0.0998(4) 0.0382(16) Uani 1 1 d . . . . .
H3 H 0.867611 0.543140 0.051194 0.046 Uiso 1 1 calc R . . . .
C4 C 0.8926(12) 0.4778(3) 0.1410(4) 0.0313(14) Uani 1 1 d . . . . .
H4 H 0.749938 0.455404 0.120164 0.038 Uiso 1 1 calc R . . . .
C2 C 1.1777(14) 0.5615(3) 0.1300(4) 0.0382(16) Uani 1 1 d . . . . .
H2 H 1.228302 0.595468 0.101301 0.046 Uiso 1 1 calc R . . . .
Cl2 Cl 0.4280(3) 0.37650(9) 0.04560(11) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.9209(8) 0.1973(2) 0.5245(3) 0.0386(11) Uani 1 1 d . . . . .
H1A H 0.804131 0.173310 0.536225 0.058 Uiso 1 1 d G . . . .
H1B H 1.044838 0.176476 0.510718 0.058 Uiso 1 1 d G . . . .


_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 Cl1 2.3004(14) . ?
Pt1 N1 2.014(5) . ?
Pt1 N2 1.935(5) . ?
Pt1 N3 2.030(5) . ?
N1 C5 1.363(8) . ?
N1 C1 1.343(8) . ?
N2 C6 1.332(7) . ?
N2 C10 1.359(7) . ?
N3 C11 1.364(7) . ?
N3 C15 1.334(7) . ?
N4 C16 1.338(8) . ?
N4 C20 1.329(8) . ?
C11 C10 1.482(8) . ?
C11 C12 1.375(8) . ?
C5 C6 1.484(8) . ?
C5 C4 1.393(9) . ?
C6 C7 1.376(8) . ?
C18 C8 1.485(8) . ?
C18 C19 1.367(8) . ?
C18 C17 1.401(8) . ?
C8 C9 1.406(8) . ?
C8 C7 1.413(8) . ?
C15 C14 1.377(8) . ?
C10 C9 1.387(8) . ?
C19 C20 1.397(9) . ?
C17 C16 1.374(9) . ?
C13 C14 1.371(9) . ?
C13 C12 1.393(9) . ?
C1 C2 1.386(9) . ?
C3 C4 1.391(9) . ?
C3 C2 1.364(10) . ?

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 Cl1 98.87(14) . . ?
N1 Pt1 N3 162.2(2) . . ?
N2 Pt1 Cl1 179.23(14) . . ?
N2 Pt1 N1 81.0(2) . . ?
N2 Pt1 N3 81.2(2) . . ?
N3 Pt1 Cl1 98.92(14) . . ?
C5 N1 Pt1 113.2(4) . . ?
C1 N1 Pt1 127.7(4) . . ?
C1 N1 C5 119.1(5) . . ?
C6 N2 Pt1 118.5(4) . . ?
C6 N2 C10 123.3(5) . . ?
C10 N2 Pt1 118.1(4) . . ?
C11 N3 Pt1 113.0(4) . . ?
C15 N3 Pt1 126.9(4) . . ?
C15 N3 C11 120.1(5) . . ?
C20 N4 C16 115.6(5) . . ?
N3 C11 C10 115.4(5) . . ?
N3 C11 C12 120.8(5) . . ?
C12 C11 C10 123.8(5) . . ?
N1 C5 C6 114.8(5) . . ?
N1 C5 C4 121.9(5) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C5 112.4(5) . . ?
N2 C6 C7 119.7(5) . . ?
C7 C6 C5 127.8(5) . . ?
C19 C18 C8 122.3(5) . . ?
C19 C18 C17 116.6(5) . . ?
C17 C18 C8 121.1(5) . . ?
C9 C8 C18 121.0(5) . . ?
C9 C8 C7 118.0(5) . . ?
C7 C8 C18 121.0(5) . . ?
N3 C15 C14 121.2(5) . . ?
N2 C10 C11 112.3(5) . . ?
N2 C10 C9 119.0(5) . . ?
C9 C10 C11 128.7(5) . . ?
C18 C19 C20 119.6(6) . . ?
C16 C17 C18 119.8(6) . . ?
N4 C16 C17 124.1(6) . . ?
N4 C20 C19 124.3(6) . . ?
C14 C13 C12 119.7(6) . . ?
C13 C14 C15 119.4(5) . . ?
C10 C9 C8 119.9(5) . . ?
N1 C1 C2 121.5(6) . . ?
C11 C12 C13 118.6(6) . . ?
C6 C7 C8 120.2(5) . . ?
C2 C3 C4 120.7(6) . . ?
C3 C4 C5 117.5(6) . . ?
C3 C2 C1 119.3(6) . . ?

_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 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.834
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1HCl-2H2O
_database_code_depnum_ccdc_archive 'CCDC 1947795'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[PtCl(tpypyH)]Cl2 2H2O'
_chemical_formula_moiety         'C20 H15 Cl N4 Pt, 2(Cl), 1.5(H2 O), 0.5(O)'
_chemical_formula_sum            'C20 H17 Cl3 N4 O2 Pt'
_chemical_formula_weight         646.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H19 N4 Cl3 Pt O2'
_chemical_oxdiff_usercomment     '150 K'
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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      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                   13.2277(2)
_cell_length_b                   13.6394(3)
_cell_length_c                   14.3331(3)
_cell_angle_alpha                66.696(2)
_cell_angle_beta                 87.321(2)
_cell_angle_gamma                63.930(2)
_cell_volume                     2107.87(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18279
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.5620
_cell_measurement_theta_min      3.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  26.00   0.50    0.81    --  -46.37  96.00-123.00  198
  2  ω      5.00  77.00   0.50    0.81    --   46.37 -96.00 126.00  144
  3  ω    -84.00 -59.00   0.50    0.54    --  -84.50  96.00-123.00   50
  4  ω   -143.00-118.00   0.50    0.54    --  -84.50 -96.00 126.00   50
  5  ω     83.00 165.00   0.50    0.54    --  108.56  96.00-123.00  164
  6  ω     56.00 108.00   0.50    0.54    --  108.56 -96.00 126.00  104
  7  ω    -52.00  23.00   0.50    0.81    --  -46.37  57.00 150.00  150
  8  ω   -118.00 -76.00   0.50    0.81    --  -46.37-125.00-180.00   84
  9  ω   -114.00 -70.00   0.50    0.81    --  -46.37-125.00 -60.00   88
 10  ω     -4.00  27.00   0.50    0.81    --  -46.37  57.00-150.00   62
 11  ω    -62.00  -6.00   0.50    0.81    --  -46.37  57.00-150.00  112
 12  ω     78.00 108.00   0.50    0.81    --   46.37 125.00-120.00   60
 13  ω    -34.00  -9.00   0.50    0.54    --  -84.50  19.00-150.00   50
 14  ω    -93.00 -67.00   0.50    0.54    --  -84.50  57.00  30.00   52
 15  ω    -74.00 -48.00   0.50    0.54    --  -84.50  19.00-150.00   52
 16  ω    -64.00 -13.00   0.50    0.54    --  -84.50  19.00  90.00  102
 17  ω    -43.00 -17.00   0.50    0.54    --  -84.50  57.00  30.00   52
 18  ω   -154.00-125.00   0.50    0.54    --  -84.50 -37.00 -30.00   58
 19  ω     36.00  91.00   0.50    0.54    --  108.56 -99.00-150.00  110
 20  ω     36.00  69.00   0.50    0.54    --  108.56 -37.00 -60.00   66
 21  ω     37.00  69.00   0.50    0.54    --  108.56 -37.00 120.00   64
 22  ω     52.00  78.00   0.50    0.54    --  108.56-125.00-150.00   52
 23  ω     44.00  70.00   0.50    0.54    --  108.56 -19.00 -30.00   52
 24  ω     36.00 103.00   0.50    0.54    --  108.56-125.00 -30.00  134
 25  ω     58.00 102.00   0.50    0.54    --  108.56 -99.00   0.00   88
 26  ω     40.00 108.00   0.50    0.54    --  108.56 -99.00-120.00  136
 27  ω     76.00 103.00   0.50    0.54    --  108.56 -99.00  90.00   54
 28  ω     36.00  68.00   0.50    0.54    --  108.56 -37.00 -90.00   64
 29  ω     34.00  68.00   0.50    0.54    --  108.56 -19.00 -60.00   68
 30  ω     95.00 178.00   0.50    0.54    --  108.56 125.00-150.00  166
 31  ω     42.00  73.00   0.50    0.54    --  108.56 -99.00  90.00   62
 32  ω     35.00  68.00   0.50    0.54    --  108.56 -37.00 150.00   66
 33  ω     39.00  90.00   0.50    0.54    --  108.56 -77.00-120.00  102
 34  ω     97.00 131.00   0.50    0.54    --  108.56 -77.00-120.00   68
 35  ω     95.00 126.00   0.50    0.54    --  108.56-137.00  90.91   62
 36  ω    102.00 133.00   0.50    0.54    --  108.56  37.00  30.00   62
 37  ω     48.00  73.00   0.50    0.54    --  108.56 -19.00   0.00   50
 38  ω     39.00  68.00   0.50    0.54    --  108.56 -37.00-180.00   58
 39  ω     62.00  88.00   0.50    0.54    --  108.56 -99.00  30.00   52
 40  ω    141.00 171.00   0.50    0.54    --  108.56  37.00  30.00   60
 41  ω     35.00  68.00   0.50    0.54    --  108.56 -37.00  90.00   66
 42  ω     61.00  86.00   0.50    0.54    --  108.56-137.00  90.91   50
 43  ω     34.00  65.00   0.50    0.54    --  108.56 -19.00  90.00   62
 44  ω     72.00 102.00   0.50    0.54    --  108.56 -99.00-180.00   60
 45  ω     36.00  73.00   0.50    0.54    --  108.56 -19.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121389000
_diffrn_orient_matrix_UB_12      -0.0907688000
_diffrn_orient_matrix_UB_13      0.1107772000
_diffrn_orient_matrix_UB_21      0.1297338000
_diffrn_orient_matrix_UB_22      -0.0655020000
_diffrn_orient_matrix_UB_23      0.0030871000
_diffrn_orient_matrix_UB_31      0.0155369000
_diffrn_orient_matrix_UB_32      0.0814212000
_diffrn_orient_matrix_UB_33      0.0418101000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7027
_reflns_number_total             7520
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.081
_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)+(0.0642P)²+1.6913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1(0.66667) O2(0.33333)
3.a Free rotating group:
 O4(H4B,H4C), O3(H3A,H3B), O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C29(H29), C21(H21), C15(H15), C17(H17), C39(H39), C12(H12), C35(H35),
 C13(H13), C37(H37), C1(H1), C19(H19), C14(H14), C32(H32), C34(H34), C33(H33),
 C16(H16), C2(H2), C24(H24), C36(H36), C27(H27), C9(H9), C40(H40), C22(H22),
 C23(H23), C20(H20), C4(H4A), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt2 Pt 0.38741(2) 0.97552(2) 0.01530(2) 0.01575(8) Uani 1 1 d . . . . .
Pt1 Pt 0.88353(2) -0.01092(2) 0.98623(2) 0.01618(8) Uani 1 1 d . . . . .
Cl1 Cl 0.97892(9) -0.21641(9) 1.07212(9) 0.0239(2) Uani 1 1 d . . . . .
Cl4 Cl 0.46442(10) 0.84953(10) -0.06637(9) 0.0241(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41020(11) 1.04600(9) 0.60420(9) 0.0269(2) Uani 1 1 d . . . . .
Cl5 Cl 0.01851(11) 1.64917(10) 0.40216(9) 0.0300(3) Uani 1 1 d . . . . .
Cl3 Cl 0.33493(12) 0.68814(11) 0.60197(10) 0.0350(3) Uani 1 1 d . . . . .
Cl6 Cl -0.14627(16) 1.41774(13) 0.07288(12) 0.0539(4) Uani 1 1 d . . . . .
N7 N 0.4362(3) 0.8472(3) 0.1618(3) 0.0176(7) Uani 1 1 d . . . . .
N3 N 0.8425(3) 0.0314(3) 1.1070(3) 0.0186(8) Uani 1 1 d . . . . .
N5 N 0.3167(3) 1.1354(4) -0.1076(3) 0.0199(8) Uani 1 1 d . . . . .
O4 O 0.2828(4) 0.9638(3) 0.4898(3) 0.0355(8) Uani 1 1 d . . . . .
H4B H 0.312473 0.978760 0.530562 0.053 Uiso 1 1 d G . . . .
H4C H 0.301472 0.889473 0.521357 0.053 Uiso 1 1 d G . . . .
O3 O 0.2711(3) 1.5420(3) 0.5033(3) 0.0399(9) Uani 1 1 d . . . . .
H3A H 0.199358 1.584562 0.486662 0.060 Uiso 1 1 d G . . . .
H3B H 0.290591 1.570750 0.537999 0.060 Uiso 1 1 d G . . . .
N2 N 0.8041(3) 0.1616(3) 0.9124(3) 0.0168(8) Uani 1 1 d . . . . .
N6 N 0.3243(3) 1.0786(3) 0.0859(3) 0.0167(7) Uani 1 1 d . . . . .
N1 N 0.8993(3) 0.0011(3) 0.8410(3) 0.0186(8) Uani 1 1 d . . . . .
N8 N 0.0779(4) 1.4381(4) 0.3497(3) 0.0252(9) Uani 1 1 d . . . . .
N4 N 0.5470(4) 0.7839(4) 0.6493(3) 0.0260(9) Uani 1 1 d . . . . .
C30 C 0.3400(4) 1.0280(4) 0.1889(4) 0.0173(9) Uani 1 1 d . . . . .
C7 C 0.7420(4) 0.3332(4) 0.7555(4) 0.0197(9) Uani 1 1 d . . . . .
H7 H 0.735920 0.367519 0.684223 0.024 Uiso 1 1 calc R . . . .
C6 C 0.7955(4) 0.2099(4) 0.8100(4) 0.0170(9) Uani 1 1 d . . . . .
C18 C 0.6415(4) 0.5385(4) 0.7526(4) 0.0206(9) Uani 1 1 d . . . . .
C31 C 0.4030(4) 0.8950(4) 0.2333(4) 0.0188(9) Uani 1 1 d . . . . .
C29 C 0.2949(4) 1.0982(4) 0.2418(3) 0.0174(9) Uani 1 1 d . . . . .
H29 H 0.307873 1.063742 0.313280 0.021 Uiso 1 1 calc R . . . .
C25 C 0.2641(4) 1.2308(4) -0.0815(3) 0.0170(9) Uani 1 1 d . . . . .
C21 C 0.3155(4) 1.1576(4) -0.2077(4) 0.0209(10) Uani 1 1 d . . . . .
H21 H 0.349458 1.093113 -0.225786 0.025 Uiso 1 1 calc R . . . .
C26 C 0.2653(4) 1.1987(4) 0.0296(4) 0.0173(9) Uani 1 1 d . . . . .
C11 C 0.7848(4) 0.1530(4) 1.0792(4) 0.0182(9) Uani 1 1 d . . . . .
C28 C 0.2287(4) 1.2228(4) 0.1868(3) 0.0172(9) Uani 1 1 d . . . . .
C38 C 0.1734(4) 1.3001(4) 0.2428(4) 0.0198(9) Uani 1 1 d . . . . .
C15 C 0.8640(4) -0.0437(4) 1.2071(4) 0.0198(10) Uani 1 1 d . . . . .
H15 H 0.903965 -0.126060 1.226133 0.024 Uiso 1 1 calc R . . . .
C17 C 0.6475(4) 0.5933(4) 0.6483(4) 0.0256(10) Uani 1 1 d . . . . .
H17 H 0.683647 0.546595 0.612549 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8488(4) 0.1175(4) 0.7687(4) 0.0185(9) Uani 1 1 d . . . . .
C39 C 0.1640(4) 1.2488(4) 0.3455(4) 0.0244(10) Uani 1 1 d . . . . .
H39 H 0.190862 1.166062 0.379175 0.029 Uiso 1 1 calc R . . . .
C10 C 0.7629(4) 0.2281(4) 0.9676(4) 0.0179(9) Uani 1 1 d . . . . .
C12 C 0.7490(4) 0.1985(4) 1.1514(4) 0.0236(10) Uani 1 1 d . . . . .
H12 H 0.709913 0.281117 1.131251 0.028 Uiso 1 1 calc R . . . .
C35 C 0.4897(4) 0.7278(4) 0.1940(4) 0.0207(9) Uani 1 1 d . . . . .
H35 H 0.511381 0.695940 0.145476 0.025 Uiso 1 1 calc R . . . .
C8 C 0.6969(4) 0.4065(4) 0.8090(4) 0.0190(9) Uani 1 1 d . . . . .
C13 C 0.7715(4) 0.1204(5) 1.2547(4) 0.0271(11) Uani 1 1 d . . . . .
H13 H 0.748612 0.149661 1.304742 0.033 Uiso 1 1 calc R . . . .
C37 C 0.1296(4) 1.4235(4) 0.1941(4) 0.0244(10) Uani 1 1 d . . . . .
H37 H 0.131585 1.460691 0.124344 0.029 Uiso 1 1 calc R . . . .
C1 C 0.9492(4) -0.0888(4) 0.8117(4) 0.0214(10) Uani 1 1 d . . . . .
H1 H 0.983128 -0.167668 0.861277 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5828(4) 0.6139(4) 0.8014(4) 0.0266(11) Uani 1 1 d . . . . .
H19 H 0.575640 0.580782 0.870351 0.032 Uiso 1 1 calc R . . . .
C14 C 0.8291(4) -0.0028(4) 1.2816(4) 0.0266(10) Uani 1 1 d . . . . .
H14 H 0.843683 -0.056991 1.350089 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4261(4) 0.8216(4) 0.3367(4) 0.0231(10) Uani 1 1 d . . . . .
H32 H 0.405495 0.854359 0.384636 0.028 Uiso 1 1 calc R . . . .
C34 C 0.5138(4) 0.6501(4) 0.2970(4) 0.0244(10) Uani 1 1 d . . . . .
H34 H 0.551518 0.567385 0.317432 0.029 Uiso 1 1 calc R . . . .
C33 C 0.4811(4) 0.6970(4) 0.3688(4) 0.0260(10) Uani 1 1 d . . . . .
H33 H 0.495460 0.646177 0.438346 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6000(5) 0.7158(4) 0.5993(4) 0.0280(11) Uani 1 1 d . . . . .
H16 H 0.604668 0.752001 0.530099 0.034 Uiso 1 1 calc R . . . .
C2 C 0.9514(4) -0.0666(4) 0.7084(4) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.987366 -0.129825 0.688980 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2144(4) 1.3471(4) -0.1557(4) 0.0220(10) Uani 1 1 d . . . . .
H24 H 0.180538 1.411079 -0.137008 0.026 Uiso 1 1 calc R . . . .
C36 C 0.0823(4) 1.4919(4) 0.2506(4) 0.0263(10) Uani 1 1 d . . . . .
H36 H 0.054042 1.574900 0.218884 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2154(4) 1.2737(4) 0.0791(3) 0.0178(9) Uani 1 1 d . . . . .
H27 H 0.173757 1.356252 0.041508 0.021 Uiso 1 1 calc R . . . .
C9 C 0.7083(4) 0.3515(4) 0.9172(4) 0.0202(9) Uani 1 1 d . . . . .
H9 H 0.679179 0.398136 0.954087 0.024 Uiso 1 1 calc R . . . .
C40 C 0.1151(4) 1.3192(4) 0.3983(4) 0.0279(11) Uani 1 1 d . . . . .
H40 H 0.107917 1.284626 0.467054 0.033 Uiso 1 1 calc R . . . .
C22 C 0.2662(4) 1.2720(5) -0.2843(4) 0.0261(10) Uani 1 1 d . . . . .
H22 H 0.267221 1.284194 -0.352810 0.031 Uiso 1 1 calc R . . . .
C23 C 0.2152(4) 1.3683(5) -0.2592(4) 0.0274(11) Uani 1 1 d . . . . .
H23 H 0.181764 1.446371 -0.310312 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5358(4) 0.7363(4) 0.7479(4) 0.0259(10) Uani 1 1 d . . . . .
H20 H 0.496200 0.786022 0.780311 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8488(4) 0.1436(4) 0.6649(4) 0.0232(10) Uani 1 1 d . . . . .
H4A H 0.814913 0.222779 0.615837 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8999(4) 0.0499(5) 0.6355(4) 0.0285(11) Uani 1 1 d . . . . .
H3 H 0.899459 0.065761 0.566153 0.034 Uiso 1 1 calc R . . . .
O5 O -0.1076(4) 1.3284(5) 0.3161(4) 0.0555(12) Uani 1 1 d . . . . .
H5A H -0.126402 1.349134 0.252758 0.083 Uiso 1 1 d G . . . .
H5B H -0.164817 1.324382 0.343529 0.083 Uiso 1 1 d G . . . .
O1 O 0.3945(4) 0.5133(4) 0.8540(4) 0.0298(12) Uani 0.6667 1 d . . P . .
O2 O 0.4404(10) 0.4735(9) 0.9378(9) 0.035(3) Uani 0.3333 1 d . . P . .
H8 H 0.047(6) 1.496(7) 0.376(6) 0.07(2) Uiso 1 1 d . . . . .
H4 H 0.525(8) 0.862(8) 0.626(7) 0.10(3) Uiso 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
Pt2 Cl4 2.3027(10) . ?
Pt2 N7 2.028(4) . ?
Pt2 N5 2.014(4) . ?
Pt2 N6 1.927(4) . ?
Pt1 Cl1 2.2956(10) . ?
Pt1 N3 2.012(4) . ?
Pt1 N2 1.929(4) . ?
Pt1 N1 2.030(4) . ?
N7 C31 1.381(6) . ?
N7 C35 1.337(6) . ?
N3 C11 1.373(6) . ?
N3 C15 1.345(6) . ?
N5 C25 1.372(6) . ?
N5 C21 1.344(6) . ?
N2 C6 1.336(6) . ?
N2 C10 1.356(6) . ?
N6 C30 1.340(6) . ?
N6 C26 1.354(6) . ?
N1 C5 1.368(6) . ?
N1 C1 1.337(6) . ?
N8 C36 1.328(7) . ?
N8 C40 1.339(6) . ?
N4 C16 1.333(7) . ?
N4 C20 1.334(7) . ?
C30 C31 1.482(6) . ?
C30 C29 1.371(6) . ?
C7 C6 1.380(6) . ?
C7 C8 1.408(6) . ?
C6 C5 1.485(6) . ?
C18 C17 1.398(7) . ?
C18 C8 1.475(6) . ?
C18 C19 1.402(7) . ?
C31 C32 1.375(7) . ?
C29 C28 1.405(6) . ?
C25 C26 1.473(6) . ?
C25 C24 1.376(7) . ?
C21 C22 1.371(7) . ?
C26 C27 1.387(6) . ?
C11 C10 1.476(6) . ?
C11 C12 1.372(7) . ?
C28 C38 1.492(6) . ?
C28 C27 1.403(6) . ?
C38 C39 1.385(7) . ?
C38 C37 1.380(7) . ?
C15 C14 1.366(7) . ?
C17 C16 1.367(7) . ?
C5 C4 1.387(7) . ?
C39 C40 1.377(7) . ?
C10 C9 1.376(7) . ?
C12 C13 1.390(7) . ?
C35 C34 1.384(7) . ?
C8 C9 1.412(6) . ?
C13 C14 1.394(7) . ?
C37 C36 1.399(7) . ?
C1 C2 1.390(7) . ?
C19 C20 1.371(7) . ?
C32 C33 1.397(6) . ?
C34 C33 1.376(7) . ?
C2 C3 1.371(7) . ?
C24 C23 1.395(7) . ?
C22 C23 1.371(7) . ?
C4 C3 1.381(7) . ?
O1 O2 1.170(13) . ?

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
N7 Pt2 Cl4 97.56(11) . . ?
N5 Pt2 Cl4 99.94(11) . . ?
N5 Pt2 N7 162.47(15) . . ?
N6 Pt2 Cl4 178.99(12) . . ?
N6 Pt2 N7 81.44(15) . . ?
N6 Pt2 N5 81.06(15) . . ?
N3 Pt1 Cl1 99.35(11) . . ?
N3 Pt1 N1 162.66(15) . . ?
N2 Pt1 Cl1 179.23(12) . . ?
N2 Pt1 N3 81.40(15) . . ?
N2 Pt1 N1 81.26(15) . . ?
N1 Pt1 Cl1 97.98(11) . . ?
C31 N7 Pt2 112.5(3) . . ?
C35 N7 Pt2 128.3(3) . . ?
C35 N7 C31 119.2(4) . . ?
C11 N3 Pt1 113.2(3) . . ?
C15 N3 Pt1 128.0(3) . . ?
C15 N3 C11 118.8(4) . . ?
C25 N5 Pt2 113.1(3) . . ?
C21 N5 Pt2 128.3(3) . . ?
C21 N5 C25 118.6(4) . . ?
C6 N2 Pt1 118.7(3) . . ?
C6 N2 C10 123.2(4) . . ?
C10 N2 Pt1 118.1(3) . . ?
C30 N6 Pt2 118.4(3) . . ?
C30 N6 C26 122.8(4) . . ?
C26 N6 Pt2 118.7(3) . . ?
C5 N1 Pt1 112.3(3) . . ?
C1 N1 Pt1 127.8(3) . . ?
C1 N1 C5 119.9(4) . . ?
C36 N8 C40 122.4(4) . . ?
C16 N4 C20 121.8(4) . . ?
N6 C30 C31 113.0(4) . . ?
N6 C30 C29 120.1(4) . . ?
C29 C30 C31 126.8(4) . . ?
C6 C7 C8 119.2(4) . . ?
N2 C6 C7 119.9(4) . . ?
N2 C6 C5 112.4(4) . . ?
C7 C6 C5 127.7(4) . . ?
C17 C18 C8 121.0(4) . . ?
C17 C18 C19 117.4(4) . . ?
C19 C18 C8 121.6(4) . . ?
N7 C31 C30 114.6(4) . . ?
C32 C31 N7 120.8(4) . . ?
C32 C31 C30 124.5(4) . . ?
C30 C29 C28 119.3(4) . . ?
N5 C25 C26 115.2(4) . . ?
N5 C25 C24 121.0(4) . . ?
C24 C25 C26 123.8(4) . . ?
N5 C21 C22 122.4(5) . . ?
N6 C26 C25 111.8(4) . . ?
N6 C26 C27 119.4(4) . . ?
C27 C26 C25 128.7(4) . . ?
N3 C11 C10 114.9(4) . . ?
C12 C11 N3 121.3(4) . . ?
C12 C11 C10 123.8(4) . . ?
C29 C28 C38 120.2(4) . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 C38 120.5(4) . . ?
C39 C38 C28 120.2(4) . . ?
C37 C38 C28 121.3(4) . . ?
C37 C38 C39 118.5(4) . . ?
N3 C15 C14 122.1(4) . . ?
C16 C17 C18 119.7(5) . . ?
N1 C5 C6 115.3(4) . . ?
N1 C5 C4 120.7(4) . . ?
C4 C5 C6 124.0(4) . . ?
C40 C39 C38 120.5(5) . . ?
N2 C10 C11 112.4(4) . . ?
N2 C10 C9 119.4(4) . . ?
C9 C10 C11 128.1(4) . . ?
C11 C12 C13 119.6(5) . . ?
N7 C35 C34 122.2(4) . . ?
C7 C8 C18 120.2(4) . . ?
C7 C8 C9 118.9(4) . . ?
C9 C8 C18 120.9(4) . . ?
C12 C13 C14 118.4(5) . . ?
C38 C37 C36 119.3(4) . . ?
N1 C1 C2 121.3(5) . . ?
C20 C19 C18 120.3(5) . . ?
C15 C14 C13 119.8(5) . . ?
C31 C32 C33 119.2(5) . . ?
C33 C34 C35 119.0(4) . . ?
C34 C33 C32 119.6(5) . . ?
N4 C16 C17 120.9(5) . . ?
C3 C2 C1 119.1(4) . . ?
C25 C24 C23 119.6(5) . . ?
N8 C36 C37 119.9(4) . . ?
C26 C27 C28 118.9(4) . . ?
C10 C9 C8 119.4(4) . . ?
N8 C40 C39 119.3(5) . . ?
C21 C22 C23 119.7(5) . . ?
C22 C23 C24 118.8(5) . . ?
N4 C20 C19 119.9(5) . . ?
C3 C4 C5 118.8(5) . . ?
C2 C3 C4 120.2(5) . . ?

_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 2.576
_oxdiff_exptl_absorpt_empirical_full_min 0.511
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1HCl-6H2O
_database_code_depnum_ccdc_archive 'CCDC 1947796'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_1HCl-6H2O           
;
PROBLEM: Atom O5        (Anion/Solvent) ADP max/min Ratio        6.8 prolat
RESPONSE: This is due to the disordering of the hydrated water molecules.
;
_vrf_PLAT430_1HCl-6H2O           
;
PROBLEM: Short Inter D...A Contact  O2       ..O7       .       2.41 Ang.
RESPONSE: This is due to the disordering of the hydrated water molecules.
;
# Added during the CSD deposition process: Monday 19 August 2019 05:26 AM
# end Validation Reply Form

_audit_creation_date             2019-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[PtCl(tpypyH)]Cl2 6H2O'
_chemical_formula_moiety         'C20 H15 Cl N4 Pt, 2(Cl), 5.5(O)'
_chemical_formula_sum            'C20 H15 Cl3 N4 O5.50 Pt'
_chemical_formula_weight         700.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H14N4ClPt
_chemical_oxdiff_usercomment     150K
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3294(13)
_cell_length_b                   24.8246(15)
_cell_length_c                   7.0072(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.791(6)
_cell_angle_gamma                90
_cell_volume                     2479.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.9400
_cell_measurement_theta_min      3.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            16783
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -63.00   0.50    2.74    --  -46.37 145.00 -91.00   50
  2  ω   -100.00 -75.00   0.50    2.25    --  -84.50 145.00 -91.00   50
  3  ω    -82.00 -50.00   0.50    2.74    --  -46.37 125.00 101.00   64
  4  ω    -88.00 -63.00   0.50    2.25    --  -84.50 125.00 101.00   50
  5  ω     58.00 117.00   0.50    2.74    --   46.37 145.00 -91.00  118
  6  ω     80.00 175.00   0.50    2.25    --  108.56 145.00 -91.00  190
  7  ω     97.00 129.00   0.50    2.25    --  108.56  37.00 -90.00   64
  8  ω    130.00 177.00   0.50    2.25    --  108.56  37.00 -90.00   94
  9  ω     92.00 117.00   0.50    2.74    --   46.37 125.00 101.00   50
 10  ω     31.00  74.00   0.50    2.74    --   46.37  57.00 -90.00   86
 11  ω     78.00 118.00   0.50    2.74    --   46.37  57.00 -90.00   80
 12  ω     38.00  66.00   0.50    2.25    --  108.56 -37.00  30.00   56
 13  ω     35.00  69.00   0.50    2.25    --  108.56 -37.00  60.00   68
 14  ω     45.00  95.00   0.50    2.25    --  108.56 -99.00  90.00  100
 15  ω     38.00  66.00   0.50    2.25    --  108.56 -37.00 -30.00   56
 16  ω     35.00  69.00   0.50    2.25    --  108.56 -37.00 -90.00   68
 17  ω     36.00  75.00   0.50    2.25    --  108.56 -19.00-150.00   78
 18  ω     32.00 117.00   0.50    2.74    --   46.37  37.00-150.00  170
 19  ω     37.00 112.00   0.50    2.25    --  108.56 -57.00 -30.00  150
 20  ω     75.00 100.00   0.50    2.25    --  108.56-145.00-143.00   50
 21  ω     36.00 115.00   0.50    2.25    --  108.56-125.00  23.00  158
 22  ω   -112.00 -87.00   0.50    2.74    --  -46.37-145.00-143.00   50
 23  ω   -130.00-105.00   0.50    2.25    --  -84.50-145.00-143.00   50
 24  ω   -156.00 -70.00   0.50    2.25    --  -84.50-125.00 -60.00  172
 25  ω   -115.00 -90.00   0.50    2.74    --  -46.37-125.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0915231000
_diffrn_orient_matrix_UB_12      0.0289837000
_diffrn_orient_matrix_UB_13      0.0750448000
_diffrn_orient_matrix_UB_21      -0.0506347000
_diffrn_orient_matrix_UB_22      0.0547047000
_diffrn_orient_matrix_UB_23      -0.0226452000
_diffrn_orient_matrix_UB_31      -0.0270049000
_diffrn_orient_matrix_UB_32      -0.0045528000
_diffrn_orient_matrix_UB_33      0.2066522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2815
_reflns_number_total             4420
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.882
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.045
_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)+(0.1184P)²+42.4262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl2(0.75) O7(0.5) Cl3(0.25) O6(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C9(H9), C4(H4), C1(H1), C14(H14), C3(H3), C12(H12),
 C13(H13), C19(H19), C17(H17), C20(H20), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.49461(7) 0.51042(3) 0.26046(9) 0.0734(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5766(6) 0.5908(2) 0.2940(7) 0.116(3) Uani 1 1 d . . . . .
N3 N 0.6017(11) 0.4603(7) 0.2114(17) 0.069(5) Uani 1 1 d . . . . .
C11 C 0.5750(15) 0.4082(8) 0.183(2) 0.067(5) Uani 1 1 d . . . . .
C5 C 0.3004(16) 0.5014(6) 0.281(2) 0.060(5) Uani 1 1 d . . . . .
C7 C 0.2843(12) 0.3978(6) 0.223(2) 0.054(4) Uani 1 1 d . . . . .
H7 H 0.219820 0.397229 0.230085 0.065 Uiso 1 1 calc R . . . .
N1 N 0.3669(11) 0.5388(8) 0.2974(17) 0.073(5) Uani 1 1 d . . . . .
C15 C 0.6845(17) 0.4727(11) 0.199(3) 0.085(7) Uani 1 1 d . . . . .
H15 H 0.700290 0.508932 0.212214 0.102 Uiso 1 1 calc R . . . .
C9 C 0.4251(13) 0.3502(6) 0.178(2) 0.053(4) Uani 1 1 d . . . . .
H9 H 0.457575 0.318633 0.157465 0.064 Uiso 1 1 calc R . . . .
N2 N 0.4196(12) 0.4432(4) 0.2311(16) 0.054(4) Uani 1 1 d . . . . .
C6 C 0.3293(13) 0.4456(7) 0.246(2) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.3292(15) 0.3495(7) 0.191(2) 0.059(5) Uani 1 1 d . . . . .
C4 C 0.2061(18) 0.5105(9) 0.305(2) 0.081(6) Uani 1 1 d . . . . .
H4 H 0.161099 0.483352 0.295965 0.097 Uiso 1 1 calc R . . . .
C16 C 0.1353(15) 0.2473(11) 0.079(3) 0.081(7) Uani 1 1 d . . . . .
C1 C 0.343(2) 0.5913(8) 0.335(2) 0.096(9) Uani 1 1 d . . . . .
H1 H 0.388521 0.617996 0.342317 0.115 Uiso 1 1 calc R . . . .
C14 C 0.7575(19) 0.4361(12) 0.165(2) 0.102(10) Uani 1 1 d . . . . .
H14 H 0.819643 0.446839 0.164135 0.122 Uiso 1 1 calc R . . . .
C3 C 0.185(2) 0.5668(12) 0.344(3) 0.110(10) Uani 1 1 d . . . . .
H3 H 0.123195 0.576728 0.358382 0.133 Uiso 1 1 calc R . . . .
C12 C 0.6347(13) 0.3695(8) 0.147(2) 0.059(4) Uani 1 1 d . . . . .
H12 H 0.613595 0.334244 0.131684 0.071 Uiso 1 1 calc R . . . .
C13 C 0.7278(15) 0.3812(10) 0.132(2) 0.080(6) Uani 1 1 d . . . . .
H13 H 0.769663 0.354609 0.102148 0.096 Uiso 1 1 calc R . . . .
C10 C 0.4713(13) 0.3992(7) 0.196(2) 0.058(4) Uani 1 1 d . . . . .
C19 C 0.3229(13) 0.2482(7) 0.209(2) 0.054(4) Uani 1 1 d . . . . .
H19 H 0.385921 0.247809 0.256440 0.065 Uiso 1 1 calc R . . . .
N4 N 0.1857(14) 0.2013(7) 0.124(2) 0.072(5) Uani 1 1 d . . . . .
C18 C 0.2762(13) 0.2973(7) 0.1688(19) 0.057(4) Uani 1 1 d . . . . .
C17 C 0.1809(13) 0.2981(9) 0.108(2) 0.069(5) Uani 1 1 d . . . . .
H17 H 0.148330 0.330312 0.086568 0.083 Uiso 1 1 calc R . . . .
C20 C 0.2726(13) 0.1995(8) 0.178(2) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.303054 0.166571 0.196058 0.071 Uiso 1 1 calc R . . . .
C2 C 0.253(3) 0.6045(11) 0.360(3) 0.132(15) Uani 1 1 d . . . . .
H2 H 0.237741 0.639845 0.389127 0.159 Uiso 1 1 calc R . . . .
Cl4 Cl 0.0103(8) 0.4093(7) 0.143(2) 0.241(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8456(8) 0.5833(4) 0.285(3) 0.190(7) Uani 0.75 1 d . . . . .
O5 O 0.5398(10) 0.2727(5) 0.521(4) 0.145(10) Uani 1 1 d . . . . .
O3 O -0.0304(16) 0.1734(11) 0.329(4) 0.183(11) Uani 1 1 d . . . . .
O4 O -0.049(2) 0.1679(11) -0.092(3) 0.192(13) Uani 1 1 d . . . . .
O2 O -0.158(2) 0.2497(12) 0.346(5) 0.218(16) Uani 1 1 d . . . . .
O7 O 0.677(3) 0.2708(19) 0.808(14) 0.33(6) Uani 0.5 1 d . . . . .
Cl3 Cl 0.895(3) 0.6103(13) 0.522(6) 0.166(16) Uani 0.25 1 d . . . . .
O6 O 0.5779(18) 0.2691(8) 0.784(3) 0.065(7) Uani 0.5 1 d . . . . .
O1 O 0.000000 0.500000 0.500000 0.34(4) Uani 1 2 d S T P . .
H16 H 0.068(12) 0.245(6) 0.07(2) 0.04(4) Uiso 1 1 d . . . . .
H4A H 0.170(10) 0.165(6) 0.119(19) 0.04(4) Uiso 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
Pt1 Cl1 2.316(5) . ?
Pt1 N3 2.032(18) . ?
Pt1 N1 2.002(16) . ?
Pt1 N2 1.984(13) . ?
N3 C11 1.36(2) . ?
N3 C15 1.24(2) . ?
C11 C12 1.33(3) . ?
C11 C10 1.51(3) . ?
C5 N1 1.33(2) . ?
C5 C6 1.47(2) . ?
C5 C4 1.40(3) . ?
C7 C6 1.35(2) . ?
C7 C8 1.39(2) . ?
N1 C1 1.38(3) . ?
C15 C14 1.42(4) . ?
C9 C8 1.39(2) . ?
C9 C10 1.38(2) . ?
N2 C6 1.31(2) . ?
N2 C10 1.36(2) . ?
C8 C18 1.50(2) . ?
C4 C3 1.46(3) . ?
C16 N4 1.37(3) . ?
C16 C17 1.42(3) . ?
C1 C2 1.36(4) . ?
C14 C13 1.44(3) . ?
C3 C2 1.35(4) . ?
C12 C13 1.38(3) . ?
C19 C18 1.41(2) . ?
C19 C20 1.41(2) . ?
N4 C20 1.27(2) . ?
C18 C17 1.39(2) . ?
Cl2 Cl3 1.86(5) . ?
O7 O6 1.42(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 Cl1 99.2(5) . . ?
N1 Pt1 Cl1 98.3(6) . . ?
N1 Pt1 N3 162.4(7) . . ?
N2 Pt1 Cl1 177.7(5) . . ?
N2 Pt1 N3 83.0(6) . . ?
N2 Pt1 N1 79.4(7) . . ?
C11 N3 Pt1 113.7(13) . . ?
C15 N3 Pt1 127.3(18) . . ?
C15 N3 C11 119(2) . . ?
N3 C11 C10 113.3(18) . . ?
C12 C11 N3 122.6(19) . . ?
C12 C11 C10 124.1(17) . . ?
N1 C5 C6 117(2) . . ?
N1 C5 C4 124.8(17) . . ?
C4 C5 C6 117.7(18) . . ?
C6 C7 C8 123.6(17) . . ?
C5 N1 Pt1 113.6(15) . . ?
C5 N1 C1 119(2) . . ?
C1 N1 Pt1 127.3(19) . . ?
N3 C15 C14 125(2) . . ?
C10 C9 C8 118.3(16) . . ?
C6 N2 Pt1 118.9(10) . . ?
C6 N2 C10 127.8(14) . . ?
C10 N2 Pt1 113.3(13) . . ?
C7 C6 C5 134.9(19) . . ?
N2 C6 C5 110.7(16) . . ?
N2 C6 C7 114.5(15) . . ?
C7 C8 C18 121.6(18) . . ?
C9 C8 C7 118.5(16) . . ?
C9 C8 C18 119.9(16) . . ?
C5 C4 C3 114(2) . . ?
N4 C16 C17 118.8(19) . . ?
C2 C1 N1 121(3) . . ?
C15 C14 C13 115(2) . . ?
C2 C3 C4 121(3) . . ?
C11 C12 C13 121(2) . . ?
C12 C13 C14 117(2) . . ?
C9 C10 C11 126.0(17) . . ?
N2 C10 C11 116.7(16) . . ?
N2 C10 C9 117.3(17) . . ?
C18 C19 C20 119.0(16) . . ?
C20 N4 C16 125.3(19) . . ?
C19 C18 C8 120.1(17) . . ?
C17 C18 C8 119.4(17) . . ?
C17 C18 C19 120.5(17) . . ?
C18 C17 C16 117(2) . . ?
N4 C20 C19 119.2(19) . . ?
C3 C2 C1 121(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 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_exptl_crystal_preparation       Luminescent
