# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_o-Pt
_database_code_depnum_ccdc_archive 'CCDC 1975537'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_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        ?
_chemical_formula_moiety         'C20 H14 Cl N4 Pt, Cl, H2 O'
_chemical_formula_sum            'C20 H16 Cl2 N4 O Pt'
_chemical_formula_weight         595.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         PtClC20N4H16
_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                   5.30460(10)
_cell_length_b                   21.6781(3)
_cell_length_c                   15.9776(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5420(10)
_cell_angle_gamma                90
_cell_volume                     1831.55(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.3120
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58908
_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            yellow
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.024
_diffrn_reflns_theta_max         67.024
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  -8.00   0.50    0.48    --  -42.80 104.00-135.00   84
  2  ω     -1.00  84.00   0.50    0.48    --   42.80-104.00 123.00  170
  3  ω   -107.00 -82.00   0.50    0.80    --  -84.50-104.00 123.00   50
  4  ω    -71.00 -38.00   0.50    0.80    --  -84.50 104.00-135.00   66
  5  ω     49.00 109.00   0.50    0.80    --  108.63-104.00 123.00  120
  6  ω     86.00 149.00   0.50    0.80    --  108.63 104.00-135.00  126
  7  ω   -104.00 -70.00   0.50    0.48    --  -42.80-125.00 -90.00   68
  8  ω   -103.00 -72.00   0.50    0.48    --  -42.80-125.00-150.00   62
  9  ω     22.00  70.00   0.50    0.48    --   42.80  57.00 -30.00   96
 10  ω     76.00 117.00   0.50    0.48    --   42.80 125.00 -30.00   82
 11  ω     87.00 116.00   0.50    0.48    --   42.80  57.00 -30.00   58
 12  ω     91.00 116.00   0.50    0.80    --  108.63-125.00 -30.00   50
 13  ω     35.00  63.00   0.50    0.80    --  108.63-125.00 -30.00   56
 14  ω     35.00  66.00   0.50    0.80    --  108.63 -30.00 150.00   62
 15  ω     76.00 138.00   0.50    0.80    --  108.63 -77.00 150.00  124
 16  ω     34.00  59.00   0.50    0.80    --  108.63 -30.00 -60.00   50
 17  ω     30.00  60.00   0.50    0.80    --  108.63 -30.00   0.00   60
 18  ω     34.00  60.00   0.50    0.80    --  108.63 -45.00  90.00   52
 19  ω     36.00 117.00   0.50    0.80    --  108.63 -61.00 -90.00  162
 20  ω     37.00  66.00   0.50    0.80    --  108.63 -30.00  60.00   58
 21  ω     47.00 115.00   0.50    0.80    --  108.63-125.00  60.00  136
 22  ω     30.00  56.00   0.50    0.80    --  108.63 -30.00  90.00   52
 23  ω     44.00  77.00   0.50    0.80    --  108.63 -45.00 -30.00   66
 24  ω     39.00  78.00   0.50    0.80    --  108.63 -45.00 -90.00   78
;
_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      0.0032831000
_diffrn_orient_matrix_UB_12      0.0681334000
_diffrn_orient_matrix_UB_13      0.0274478000
_diffrn_orient_matrix_UB_21      0.2779960000
_diffrn_orient_matrix_UB_22      -0.0067545000
_diffrn_orient_matrix_UB_23      0.0347809000
_diffrn_orient_matrix_UB_31      0.0874367000
_diffrn_orient_matrix_UB_32      0.0189783000
_diffrn_orient_matrix_UB_33      -0.0859679000
_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                3044
_reflns_number_total             3262
_reflns_odcompleteness_completeness 99.97
_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         1.634
_refine_diff_density_min         -4.067
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.035
_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)+(0.1020P)²+0.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1242
_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:
 C1(H1), C7(H7), C9(H9), C17(H17), C3(H3), C19(H19), C20(H20), C4(H4),
 C12(H12), C13(H13), C2(H2), C18(H18), C14(H14), C15(H15)
;
_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 0.91766(4) 0.45910(2) 0.34597(2) 0.01737(15) Uani 1 1 d . . . . .
Cl1 Cl 1.2387(3) 0.53093(6) 0.36419(9) 0.0259(3) Uani 1 1 d . . . . .
Cl2 Cl -0.5691(3) 0.31439(7) 0.03557(9) 0.0300(3) Uani 1 1 d . . . . .
N1 N 1.0088(8) 0.4066(2) 0.4489(3) 0.0193(9) Uani 1 1 d . . . . .
N3 N 0.7419(8) 0.4915(2) 0.2388(3) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.6497(8) 0.3985(2) 0.3304(3) 0.0171(9) Uani 1 1 d . . . . .
O1 O -0.0690(9) 0.3930(2) 0.0511(4) 0.0447(12) Uani 1 1 d . . . . .
H1A H -0.209643 0.374315 0.052086 0.067 Uiso 1 1 d G . . . .
H1B H 0.040604 0.364315 0.052857 0.067 Uiso 1 1 d G . . . .
N4 N -0.0978(9) 0.2758(2) 0.2295(3) 0.0231(10) Uani 1 1 d . . . . .
C5 C 0.8528(10) 0.3571(2) 0.4544(3) 0.0179(10) Uani 1 1 d . . . . .
C6 C 0.6443(9) 0.3528(2) 0.3874(3) 0.0172(10) Uani 1 1 d . . . . .
C1 C 1.2070(10) 0.4141(3) 0.5062(3) 0.0209(11) Uani 1 1 d . . . . .
H1 H 1.310285 0.448549 0.502753 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2740(10) 0.3127(3) 0.3099(3) 0.0184(11) Uani 1 1 d . . . . .
C10 C 0.4844(10) 0.4035(3) 0.2627(3) 0.0183(10) Uani 1 1 d . . . . .
C16 C 0.0649(10) 0.2675(2) 0.2977(3) 0.0194(11) Uani 1 1 d . . . . .
C11 C 0.5334(11) 0.4573(2) 0.2105(4) 0.0199(12) Uani 1 1 d . . . . .
C7 C 0.4536(10) 0.3091(3) 0.3788(3) 0.0178(10) Uani 1 1 d . . . . .
H7 H 0.444908 0.277804 0.418231 0.021 Uiso 1 1 calc R . . . .
C9 C 0.2909(10) 0.3604(3) 0.2511(3) 0.0182(11) Uani 1 1 d . . . . .
H9 H 0.173478 0.363171 0.204812 0.022 Uiso 1 1 calc R . . . .
C17 C 0.0381(10) 0.2193(3) 0.3542(4) 0.0225(11) Uani 1 1 d . . . . .
H17 H 0.154120 0.213924 0.400366 0.027 Uiso 1 1 calc R . . . .
C3 C 1.1034(11) 0.3218(3) 0.5754(4) 0.0237(12) Uani 1 1 d . . . . .
H3 H 1.136794 0.293214 0.618270 0.028 Uiso 1 1 calc R . . . .
C19 C -0.3305(11) 0.1872(3) 0.2694(4) 0.0259(12) Uani 1 1 d . . . . .
H19 H -0.464126 0.159959 0.257498 0.031 Uiso 1 1 calc R . . . .
C20 C -0.2917(11) 0.2367(3) 0.2161(4) 0.0243(12) Uani 1 1 d . . . . .
H20 H -0.405151 0.242683 0.169438 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8972(11) 0.3135(3) 0.5178(4) 0.0228(12) Uani 1 1 d . . . . .
H4 H 0.790951 0.279613 0.521411 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3827(12) 0.4745(3) 0.1402(4) 0.0260(12) Uani 1 1 d . . . . .
H12 H 0.241358 0.451265 0.122281 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4440(13) 0.5268(3) 0.0966(4) 0.0285(13) Uani 1 1 d . . . . .
H13 H 0.343087 0.539186 0.049332 0.034 Uiso 1 1 calc R . . . .
C2 C 1.2602(11) 0.3723(3) 0.5694(4) 0.0266(12) Uani 1 1 d . . . . .
H2 H 1.399628 0.377850 0.607699 0.032 Uiso 1 1 calc R . . . .
C18 C -0.1683(11) 0.1794(3) 0.3395(4) 0.0254(12) Uani 1 1 d . . . . .
H18 H -0.194855 0.147767 0.377197 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6561(12) 0.5606(3) 0.1236(4) 0.0297(13) Uani 1 1 d . . . . .
H14 H 0.701210 0.595409 0.094188 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8002(14) 0.5419(2) 0.1952(4) 0.0264(15) Uani 1 1 d . . . . .
H15 H 0.941820 0.564911 0.213731 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3089(14) . ?
Pt1 N1 2.026(5) . ?
Pt1 N3 2.011(5) . ?
Pt1 N2 1.937(4) . ?
N1 C5 1.363(7) . ?
N1 C1 1.349(7) . ?
N3 C11 1.377(8) . ?
N3 C15 1.344(8) . ?
N2 C6 1.347(7) . ?
N2 C10 1.343(7) . ?
N4 C16 1.347(7) . ?
N4 C20 1.337(8) . ?
C5 C6 1.480(7) . ?
C5 C4 1.392(8) . ?
C6 C7 1.385(8) . ?
C1 C2 1.368(8) . ?
C8 C16 1.483(8) . ?
C8 C7 1.400(8) . ?
C8 C9 1.404(8) . ?
C10 C11 1.470(8) . ?
C10 C9 1.389(8) . ?
C16 C17 1.394(8) . ?
C11 C12 1.377(9) . ?
C17 C18 1.402(8) . ?
C3 C4 1.384(8) . ?
C3 C2 1.384(9) . ?
C19 C20 1.396(9) . ?
C19 C18 1.367(9) . ?
C12 C13 1.382(9) . ?
C13 C14 1.383(10) . ?
C14 C15 1.386(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 98.64(13) . . ?
N3 Pt1 Cl1 99.16(14) . . ?
N3 Pt1 N1 162.20(19) . . ?
N2 Pt1 Cl1 179.66(13) . . ?
N2 Pt1 N1 81.31(18) . . ?
N2 Pt1 N3 80.89(18) . . ?
C5 N1 Pt1 112.8(3) . . ?
C1 N1 Pt1 127.4(4) . . ?
C1 N1 C5 119.7(5) . . ?
C11 N3 Pt1 113.4(4) . . ?
C15 N3 Pt1 127.9(4) . . ?
C15 N3 C11 118.6(5) . . ?
C6 N2 Pt1 117.8(3) . . ?
C10 N2 Pt1 118.3(4) . . ?
C10 N2 C6 123.9(5) . . ?
C20 N4 C16 118.6(5) . . ?
N1 C5 C6 115.2(5) . . ?
N1 C5 C4 120.9(5) . . ?
C4 C5 C6 123.9(5) . . ?
N2 C6 C5 112.9(4) . . ?
N2 C6 C7 119.3(5) . . ?
C7 C6 C5 127.8(5) . . ?
N1 C1 C2 121.7(5) . . ?
C7 C8 C16 121.4(5) . . ?
C7 C8 C9 119.5(5) . . ?
C9 C8 C16 119.1(5) . . ?
N2 C10 C11 112.8(5) . . ?
N2 C10 C9 118.8(5) . . ?
C9 C10 C11 128.3(5) . . ?
N4 C16 C8 116.2(5) . . ?
N4 C16 C17 122.2(5) . . ?
C17 C16 C8 121.6(5) . . ?
N3 C11 C10 114.5(5) . . ?
C12 C11 N3 121.4(5) . . ?
C12 C11 C10 124.1(6) . . ?
C6 C7 C8 119.1(5) . . ?
C10 C9 C8 119.4(5) . . ?
C16 C17 C18 118.2(5) . . ?
C4 C3 C2 120.3(5) . . ?
C18 C19 C20 118.7(5) . . ?
N4 C20 C19 122.7(5) . . ?
C3 C4 C5 118.4(5) . . ?
C11 C12 C13 119.2(6) . . ?
C12 C13 C14 119.7(6) . . ?
C1 C2 C3 119.1(5) . . ?
C19 C18 C17 119.5(6) . . ?
C13 C14 C15 119.0(6) . . ?
N3 C15 C14 122.0(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 2.600
_oxdiff_exptl_absorpt_empirical_full_min 0.403

# start Validation Reply Form
_vrf_PLAT972_o-Pt                
;
PROBLEM: Check Calcd Resid. Dens. 1.39A From N2 -3.86 eA-3
RESPONSE: This is due to the ripple noise of the heavy Pt(II) caion.
;
# end Validation Reply Form
_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_o-Pt-MeOH
_database_code_depnum_ccdc_archive 'CCDC 1975538'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_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        ?
_chemical_formula_moiety         'C20 H14 Cl N4 Pt, Cl, C H4 O'
_chemical_formula_sum            'C21 H18 Cl2 N4 O Pt'
_chemical_formula_weight         608.38
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.01850(10)
_cell_length_b                   10.5928(2)
_cell_length_c                   13.0124(3)
_cell_angle_alpha                69.402(2)
_cell_angle_beta                 86.254(2)
_cell_angle_gamma                72.413(2)
_cell_volume                     985.20(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3320
_cell_measurement_theta_min      3.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38652
_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 orange'
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.633
_diffrn_ambient_temperature      293(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    -96.00 -71.00   0.50    0.21    --  -42.55 158.00  25.00   50
  2  ω   -110.00 -49.00   0.50    0.21    --  -42.55-158.00  -8.00  122
  3  ω    -50.00 -25.00   0.50    0.21    --  -42.55 118.00-128.00   50
  4  ω     56.00  82.00   0.50    0.21    --   42.55-158.00  -8.00   52
  5  ω     49.00  84.00   0.50    0.21    --   42.55 158.00  25.00   70
  6  ω      6.00  92.00   0.50    0.21    --   42.55-118.00 145.00  172
  7  ω    -74.00 -49.00   0.50    0.26    --  -84.50 118.00-128.00   50
  8  ω   -142.00-117.00   0.50    0.26    --  -84.50-118.00 145.00   50
  9  ω    -80.00 -54.00   0.50    0.26    --  -84.50-158.00  -8.00   52
 10  ω    105.00 131.00   0.50    0.26    --  108.63 158.00  25.00   52
 11  ω     74.00 107.00   0.50    0.26    --  108.63-118.00 145.00   66
 12  ω    103.00 141.00   0.50    0.26    --  108.63 118.00-128.00   76
 13  ω     78.00 105.00   0.50    0.26    --  108.63-158.00  -8.00   54
 14  ω   -114.00 -89.00   0.50    0.21    --  -42.55 -57.00  30.00   50
 15  ω   -115.00 -70.00   0.50    0.21    --  -42.55-125.00-150.00   90
 16  ω    -86.00 -22.00   0.50    0.21    --  -42.55 -57.00  30.00  128
 17  ω     75.00 100.00   0.50    0.21    --   42.55 125.00-180.00   50
 18  ω     81.00 113.00   0.50    0.21    --   42.55  77.00-120.00   64
 19  ω     83.00 116.00   0.50    0.21    --   42.55 125.00 -30.00   66
 20  ω     14.00  72.00   0.50    0.21    --   42.55  77.00-120.00  116
 21  ω   -160.00-110.00   0.50    0.26    --  -84.50 -45.00 150.00  100
 22  ω    -65.00  -7.00   0.50    0.26    --  -84.50  30.00  90.00  116
 23  ω   -105.00 -68.00   0.50    0.26    --  -84.50 -45.00 150.00   74
 24  ω     30.00  65.00   0.50    0.26    --  108.63 -30.00  90.00   70
 25  ω     65.00 130.00   0.50    0.26    --  108.63 -61.00 120.00  130
 26  ω     38.00 108.00   0.50    0.26    --  108.63 -94.00-180.00  140
 27  ω     45.00  76.00   0.50    0.26    --  108.63 -45.00-150.00   62
 28  ω     43.00  78.00   0.50    0.26    --  108.63 -45.00 -60.00   70
 29  ω     87.00 117.00   0.50    0.26    --  108.63  45.00 -30.00   60
 30  ω     63.00  88.00   0.50    0.26    --  108.63 -77.00-180.00   50
 31  ω     51.00  76.00   0.50    0.26    --  108.63 -45.00  30.00   50
 32  ω     69.00 116.00   0.50    0.26    --  108.63-125.00  30.00   94
 33  ω     30.00  63.00   0.50    0.26    --  108.63 -30.00 150.00   66
 34  ω    121.00 147.00   0.50    0.26    --  108.63  45.00-180.00   52
 35  ω     97.00 137.00   0.50    0.26    --  108.63 -77.00-180.00   80
 36  ω     57.00 107.00   0.50    0.26    --  108.63 -94.00   0.00  100
 37  ω     42.00  78.00   0.50    0.26    --  108.63 -45.00  60.00   72
 38  ω     40.00  77.00   0.50    0.26    --  108.63 -45.00   0.00   74
 39  ω     31.00  59.00   0.50    0.26    --  108.63 -30.00 -60.00   56
 40  ω    115.00 176.00   0.50    0.26    --  108.63  30.00  60.00  122
 41  ω     32.00  66.00   0.50    0.26    --  108.63 -30.00-150.00   68
 42  ω     91.00 116.00   0.50    0.26    --  108.63-125.00  90.00   50
 43  ω     60.00  86.00   0.50    0.26    --  108.63-125.00  90.00   52
 44  ω     85.00 111.00   0.50    0.26    --  108.63  30.00  60.00   52
 45  ω     33.00  58.00   0.50    0.26    --  108.63 -30.00-180.00   50
 46  ω     34.00  63.00   0.50    0.26    --  108.63 -30.00 -90.00   58
 47  ω     44.00  69.00   0.50    0.26    --  108.63-125.00-180.00   50
 48  ω     73.00 100.00   0.50    0.26    --  108.63-125.00-180.00   54
 49  ω     94.00 119.00   0.50    0.26    --  108.63  45.00-180.00   50
 50  ω    128.00 164.00   0.50    0.26    --  108.63  45.00 -30.00   72
 51  ω    140.00 165.00   0.50    0.26    --  108.63 158.00  25.00   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      -0.0292560000
_diffrn_orient_matrix_UB_12      0.0348741000
_diffrn_orient_matrix_UB_13      -0.1240163000
_diffrn_orient_matrix_UB_21      -0.0443499000
_diffrn_orient_matrix_UB_22      0.1587729000
_diffrn_orient_matrix_UB_23      -0.0190453000
_diffrn_orient_matrix_UB_31      0.1946368000
_diffrn_orient_matrix_UB_32      -0.0090182000
_diffrn_orient_matrix_UB_33      -0.0169551000
_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                3434
_reflns_number_total             3525
_reflns_odcompleteness_completeness 99.89
_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         2.277
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      0.740
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C19(H19), C15(H15), C12(H12), C9(H9), C7(H7), C18(H18),
 C17(H17), C13(H13), C3(H3), C4(H4), C16(H16), C2(H2)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C)
2.c Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.02338(2) 0.12306(2) 0.54594(2) 0.01785(10) Uani 1 1 d . . . . .
Cl1 Cl 1.29206(13) -0.02154(12) 0.62826(9) 0.0282(2) Uani 1 1 d . . . . .
Cl2 Cl 0.66054(13) 0.70115(10) 0.06586(8) 0.0301(2) Uani 1 1 d . . . . .
N2 N 0.7989(5) 0.2500(4) 0.4776(3) 0.0188(8) Uani 1 1 d . . . . .
N1 N 0.8730(5) 0.0752(4) 0.6752(3) 0.0201(7) Uani 1 1 d . . . . .
N3 N 1.1012(4) 0.2142(4) 0.3948(3) 0.0185(7) Uani 1 1 d . . . . .
N4 N 0.1740(5) 0.5210(4) 0.3976(3) 0.0233(8) Uani 1 1 d . . . . .
O008 O 0.2991(5) 0.8117(4) -0.0589(3) 0.0470(9) Uani 1 1 d . . . . .
H008 H 0.389311 0.796555 -0.024392 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.7952(5) 0.3370(4) 0.3735(3) 0.0190(7) Uani 1 1 d . . . . .
C6 C 0.6562(6) 0.2474(4) 0.5375(3) 0.0208(8) Uani 1 1 d . . . . .
C11 C 0.9677(5) 0.3163(4) 0.3252(3) 0.0228(8) Uani 1 1 d . . . . .
C5 C 0.6979(6) 0.1444(4) 0.6517(3) 0.0209(8) Uani 1 1 d . . . . .
C20 C 0.3087(6) 0.5292(5) 0.3318(4) 0.0215(9) Uani 1 1 d . . . . .
C1 C 0.9235(5) -0.0148(4) 0.7796(3) 0.0222(8) Uani 1 1 d . . . . .
H1 H 1.041957 -0.062175 0.797028 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4841(6) 0.4313(4) 0.3814(3) 0.0220(9) Uani 1 1 d . . . . .
C14 C 1.2986(6) 0.2532(5) 0.2505(4) 0.0272(10) Uani 1 1 d . . . . .
H14 H 1.411498 0.229398 0.226026 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2880(6) 0.6233(5) 0.2238(3) 0.0235(9) Uani 1 1 d . . . . .
H19 H 0.384528 0.628814 0.180645 0.028 Uiso 1 1 calc R . . . .
C15 C 1.2640(5) 0.1849(4) 0.3572(3) 0.0222(8) Uani 1 1 d . . . . .
H15 H 1.355244 0.116687 0.404680 0.027 Uiso 1 1 calc R . . . .
C12 C 0.9983(6) 0.3904(4) 0.2177(3) 0.0222(8) Uani 1 1 d . . . . .
H12 H 0.907628 0.461605 0.171519 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6355(5) 0.4325(4) 0.3232(3) 0.0210(7) Uani 1 1 d . . . . .
H9 H 0.630641 0.495908 0.251789 0.025 Uiso 1 1 calc R . . . .
C7 C 0.4947(6) 0.3351(5) 0.4896(4) 0.0209(8) Uani 1 1 d . . . . .
H7 H 0.393710 0.330758 0.528362 0.025 Uiso 1 1 calc R . . . .
C18 C 0.1215(6) 0.7086(5) 0.1816(4) 0.0274(9) Uani 1 1 d . . . . .
H18 H 0.103961 0.770692 0.109238 0.033 Uiso 1 1 calc R . . . .
C17 C -0.0186(5) 0.6997(4) 0.2492(4) 0.0227(8) Uani 1 1 d . . . . .
H17 H -0.131814 0.755898 0.223036 0.027 Uiso 1 1 calc R . . . .
C13 C 1.1665(6) 0.3562(4) 0.1804(3) 0.0240(8) Uani 1 1 d . . . . .
H13 H 1.189197 0.403124 0.108292 0.029 Uiso 1 1 calc R . . . .
C3 C 0.6291(6) 0.0313(4) 0.8362(3) 0.0285(9) Uani 1 1 d . . . . .
H3 H 0.547838 0.016081 0.889971 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5751(6) 0.1246(4) 0.7300(3) 0.0256(8) Uani 1 1 d . . . . .
H4 H 0.457135 0.173196 0.712047 0.031 Uiso 1 1 calc R . . . .
C16 C 0.0128(6) 0.6061(5) 0.3559(4) 0.0272(9) Uani 1 1 d . . . . .
H16 H -0.081412 0.601345 0.401178 0.033 Uiso 1 1 calc R . . . .
C2 C 0.8053(7) -0.0382(5) 0.8604(4) 0.0292(10) Uani 1 1 d . . . . .
H2 H 0.843970 -0.100656 0.931091 0.035 Uiso 1 1 calc R . . . .
C00T C 0.2977(8) 0.6877(6) -0.0750(4) 0.0451(12) Uani 1 1 d . . . . .
H00A H 0.307980 0.700389 -0.151668 0.068 Uiso 1 1 calc GR . . . .
H00B H 0.189916 0.667497 -0.050731 0.068 Uiso 1 1 calc GR . . . .
H00C H 0.394406 0.610436 -0.033631 0.068 Uiso 1 1 calc GR . . . .


_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 2.2996(10) . ?
Pt1 N2 1.935(4) . ?
Pt1 N1 2.011(4) . ?
Pt1 N3 2.014(3) . ?
N2 C10 1.341(5) . ?
N2 C6 1.343(6) . ?
N1 C5 1.371(6) . ?
N1 C1 1.359(5) . ?
N3 C11 1.368(5) . ?
N3 C15 1.348(5) . ?
N4 C20 1.338(6) . ?
N4 C16 1.349(6) . ?
O008 C00T 1.404(6) . ?
C10 C11 1.468(6) . ?
C10 C9 1.397(5) . ?
C6 C5 1.487(6) . ?
C6 C7 1.378(6) . ?
C11 C12 1.390(6) . ?
C5 C4 1.377(6) . ?
C20 C8 1.496(6) . ?
C20 C19 1.394(6) . ?
C1 C2 1.377(6) . ?
C8 C9 1.390(6) . ?
C8 C7 1.407(6) . ?
C14 C15 1.376(7) . ?
C14 C13 1.368(6) . ?
C19 C18 1.385(6) . ?
C12 C13 1.389(6) . ?
C18 C17 1.386(6) . ?
C17 C16 1.378(6) . ?
C3 C4 1.390(6) . ?
C3 C2 1.380(7) . ?

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
N2 Pt1 Cl1 178.03(11) . . ?
N2 Pt1 N1 81.04(15) . . ?
N2 Pt1 N3 80.92(14) . . ?
N1 Pt1 Cl1 99.17(11) . . ?
N1 Pt1 N3 161.95(16) . . ?
N3 Pt1 Cl1 98.84(10) . . ?
C10 N2 Pt1 118.0(3) . . ?
C10 N2 C6 123.7(4) . . ?
C6 N2 Pt1 118.3(3) . . ?
C5 N1 Pt1 113.8(3) . . ?
C1 N1 Pt1 128.4(3) . . ?
C1 N1 C5 117.8(4) . . ?
C11 N3 Pt1 113.4(3) . . ?
C15 N3 Pt1 127.7(3) . . ?
C15 N3 C11 119.0(3) . . ?
C20 N4 C16 118.0(4) . . ?
N2 C10 C11 113.2(3) . . ?
N2 C10 C9 119.2(4) . . ?
C9 C10 C11 127.7(3) . . ?
N2 C6 C5 112.7(4) . . ?
N2 C6 C7 119.1(4) . . ?
C7 C6 C5 128.1(4) . . ?
N3 C11 C10 114.5(3) . . ?
N3 C11 C12 121.0(4) . . ?
C12 C11 C10 124.5(4) . . ?
N1 C5 C6 114.0(4) . . ?
N1 C5 C4 122.0(4) . . ?
C4 C5 C6 123.9(4) . . ?
N4 C20 C8 115.9(4) . . ?
N4 C20 C19 122.4(4) . . ?
C19 C20 C8 121.7(4) . . ?
N1 C1 C2 122.2(4) . . ?
C9 C8 C20 121.7(4) . . ?
C9 C8 C7 119.6(4) . . ?
C7 C8 C20 118.8(4) . . ?
C13 C14 C15 119.8(4) . . ?
C18 C19 C20 119.0(4) . . ?
N3 C15 C14 121.7(4) . . ?
C13 C12 C11 118.8(4) . . ?
C8 C9 C10 119.0(4) . . ?
C6 C7 C8 119.3(4) . . ?
C19 C18 C17 118.8(4) . . ?
C16 C17 C18 118.8(4) . . ?
C14 C13 C12 119.6(4) . . ?
C2 C3 C4 118.9(4) . . ?
C5 C4 C3 119.4(4) . . ?
N4 C16 C17 123.0(4) . . ?
C1 C2 C3 119.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.118
_oxdiff_exptl_absorpt_empirical_full_min 0.634
_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_o-Pt-HCl
_database_code_depnum_ccdc_archive 'CCDC 1975539'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_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        ?
_chemical_formula_moiety         '2(C20 H15 Cl N4 Pt), 4.5(Cl), 4(O), 2(H2 O)'
_chemical_formula_sum            'C40 H34 Cl6.50 N8 O6 Pt2'
_chemical_formula_weight         1343.35
_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'
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                   13.5911(4)
_cell_length_b                   14.4864(5)
_cell_length_c                   14.6981(4)
_cell_angle_alpha                99.605(2)
_cell_angle_beta                 101.408(2)
_cell_angle_gamma                117.546(3)
_cell_volume                     2401.44(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11626
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9280
_cell_measurement_theta_min      3.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30919
_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            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1289
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0492
_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       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_temperature      150(2)
_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     15.00  58.00   0.50    1.47    --   46.37 -33.00  63.00   86
  2  ω     38.00  63.00   0.50    1.08    --  108.56 -33.00  63.00   50
  3  ω     37.00  69.00   0.50    1.08    --  108.56 -37.00 120.00   64
  4  ω     61.00 126.00   0.50    1.08    --  108.56 -77.00 150.00  130
  5  ω     69.00 108.00   0.50    1.08    --  108.56 -99.00  60.00   78
  6  ω     75.00 101.00   0.50    1.08    --  108.56 -77.00  30.00   52
  7  ω     60.00  86.00   0.50    1.08    --  108.56 -99.00   0.00   52
  8  ω     59.00 109.00   0.50    1.08    --  108.56 -99.00 -60.00  100
  9  ω     88.00 116.00   0.50    1.08    --  108.56-125.00-120.00   56
 10  ω     57.00  82.00   0.50    1.47    --   46.37-125.00-180.00   50
 11  ω     35.00  67.00   0.50    1.08    --  108.56 -37.00 -90.00   64
 12  ω     39.00  68.00   0.50    1.08    --  108.56 -37.00 -30.00   58
 13  ω     38.00  63.00   0.50    1.08    --  108.56 -19.00 -30.00   50
 14  ω     34.00  73.00   0.50    1.08    --  108.56 -19.00 -60.00   78
 15  ω     94.00 130.00   0.50    1.08    --  108.56  33.00-138.00   72
 16  ω    134.00 177.00   0.50    1.08    --  108.56  33.00-138.00   86
 17  ω     94.00 156.00   0.50    1.08    --  108.56 125.00  30.00  124
 18  ω     81.00 115.00   0.50    1.47    --   46.37 125.00 150.00   68
 19  ω     38.00  75.00   0.50    1.08    --  108.56 -19.00  90.00   74
 20  ω     33.00  69.00   0.50    1.08    --  108.56 -19.00  60.00   72
 21  ω     39.00  69.00   0.50    1.08    --  108.56 -37.00  90.00   60
 22  ω     46.00  71.00   0.50    1.08    --  108.56 -77.00  30.00   50
 23  ω     64.00  93.00   0.50    1.08    --  108.56 -99.00  30.00   58
 24  ω     36.00  98.00   0.50    1.08    --  108.56 -99.00 120.00  124
 25  ω     65.00 109.00   0.50    1.08    --  108.56 -99.00 150.00   88
 26  ω     35.00  66.00   0.50    1.08    --  108.56 -37.00 150.00   62
 27  ω     35.00  60.00   0.50    1.08    --  108.56 -37.00  60.00   50
 28  ω     36.00  69.00   0.50    1.08    --  108.56 -37.00  30.00   66
 29  ω     36.00 107.00   0.50    1.08    --  108.56 -99.00 -30.00  142
 30  ω     37.00  66.00   0.50    1.08    --  108.56 -37.00-120.00   58
 31  ω     37.00  62.00   0.50    1.08    --  108.56 -37.00-180.00   50
 32  ω     37.00  66.00   0.50    1.08    --  108.56 -37.00-150.00   58
 33  ω     44.00 105.00   0.50    1.08    --  108.56 -99.00-120.00  122
 34  ω     35.00  69.00   0.50    1.08    --  108.56 -37.00 -60.00   68
 35  ω     33.00  72.00   0.50    1.08    --  108.56 -19.00   0.00   78
 36  ω     33.00 121.00   0.50    1.47    --   46.37  33.00-138.00  176
 37  ω    -21.00  12.00   0.50    1.47    --   46.37 -33.00  63.00   66
 38  ω    -61.00  27.00   0.50    1.47    --  -46.37  19.00  30.00  176
 39  ω    -63.00 -38.00   0.50    1.08    --  -84.50  33.00-138.00   50
 40  ω    -41.00 -16.00   0.50    1.47    --  -46.37  33.00-138.00   50
 41  ω    -67.00 -14.00   0.50    1.08    --  -84.50  37.00 -30.00  106
 42  ω    -45.00 -11.00   0.50    1.47    --  -46.37 125.00-150.00   68
 43  ω    -94.00 -52.00   0.50    1.47    --  -46.37 125.00-150.00   84
 44  ω    -68.00 -19.00   0.50    1.08    --  -84.50  77.00   0.00   98
 45  ω   -121.00 -35.00   0.50    1.47    --  -46.37 -33.00  63.00  172
 46  ω   -154.00 -94.00   0.50    1.08    --  -84.50 -33.00  63.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7294
_reflns_number_total             8585
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.118
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.044
_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)+(0.0801P)²+13.0867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cl7(0.5)
3.a Free rotating group:
 O3(H3A,H3B), O4(H4B,H4C)
3.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C21(H21), C27(H27), C37(H37), C33(H33), C40(H40), C23(H23), C22(H22),
 C24(H24), C38(H38), C39(H39), C35(H35), C32(H32), C34(H34), C29(H29), N4(H4),
 C19(H19), C7(H7), C3(H3), C17(H17), C9(H9), C1(H1), C15(H15), C13(H13),
 C14(H14), C18(H18), C2(H2), C20(H20), C12(H12), C4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.38164(3) 1.00654(2) 0.50204(2) 0.02312(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51243(16) 1.18677(14) 0.58750(14) 0.0304(4) Uani 1 1 d . . . . .
Cl4 Cl 0.10000(19) 0.44117(17) 0.52916(16) 0.0391(5) Uani 1 1 d . . . . .
N7 N 0.3318(6) 1.0231(5) 0.3695(5) 0.0250(13) Uani 1 1 d . . . . .
N5 N 0.3957(5) 0.9421(5) 0.6118(5) 0.0245(13) Uani 1 1 d . . . . .
N6 N 0.2727(5) 0.8544(5) 0.4309(5) 0.0241(13) Uani 1 1 d . . . . .
N8 N 0.0088(6) 0.4506(5) 0.3245(5) 0.0345(16) Uani 1 1 d . . . . .
H8 H 0.036774 0.473819 0.386875 0.041 Uiso 1 1 calc R . . . .
C31 C 0.2538(7) 0.9246(6) 0.2990(6) 0.0306(18) Uani 1 1 d . . . . .
C25 C 0.3276(6) 0.8311(6) 0.5836(6) 0.0234(15) Uani 1 1 d . . . . .
C21 C 0.4605(7) 0.9946(7) 0.7059(6) 0.0293(17) Uani 1 1 d . . . . .
H21 H 0.507814 1.070140 0.725933 0.035 Uiso 1 1 calc R . . . .
C30 C 0.2191(6) 0.8288(6) 0.3347(5) 0.0242(15) Uani 1 1 d . . . . .
C26 C 0.2570(6) 0.7814(6) 0.4796(5) 0.0238(15) Uani 1 1 d . . . . .
C28 C 0.1211(7) 0.6409(6) 0.3302(6) 0.0269(16) Uani 1 1 d . . . . .
C27 C 0.1789(7) 0.6717(6) 0.4304(6) 0.0281(16) Uani 1 1 d . . . . .
H27 H 0.164951 0.619451 0.463038 0.034 Uiso 1 1 calc R . . . .
C37 C -0.0065(8) 0.4876(7) 0.1742(6) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.013323 0.536465 0.137922 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2450(8) 1.0180(7) 0.1809(6) 0.0378(19) Uani 1 1 d . . . . .
H33 H 0.215660 1.016721 0.117627 0.045 Uiso 1 1 calc R . . . .
C40 C -0.0631(8) 0.3419(7) 0.2811(8) 0.045(2) Uani 1 1 d . . . . .
H40 H -0.080398 0.293792 0.318291 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3907(8) 0.8254(7) 0.7441(6) 0.0365(19) Uani 1 1 d . . . . .
H23 H 0.390718 0.786724 0.788689 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4578(7) 0.9381(7) 0.7731(6) 0.0332(18) Uani 1 1 d . . . . .
H22 H 0.501257 0.975824 0.838142 0.040 Uiso 1 1 calc R . . . .
C24 C 0.3237(7) 0.7712(6) 0.6476(6) 0.0288(17) Uani 1 1 d . . . . .
H24 H 0.276781 0.695576 0.626389 0.035 Uiso 1 1 calc R . . . .
C38 C -0.0827(9) 0.3760(8) 0.1278(7) 0.048(2) Uani 1 1 d . . . . .
H38 H -0.115040 0.350273 0.060472 0.058 Uiso 1 1 calc R . . . .
C39 C -0.1095(8) 0.3040(7) 0.1827(7) 0.047(2) Uani 1 1 d . . . . .
H39 H -0.159410 0.229610 0.152114 0.057 Uiso 1 1 calc R . . . .
C35 C 0.3660(7) 1.1165(6) 0.3442(6) 0.0295(17) Uani 1 1 d . . . . .
H35 H 0.419331 1.182838 0.391472 0.035 Uiso 1 1 calc R . . . .
C32 C 0.2086(7) 0.9194(7) 0.2057(6) 0.0310(17) Uani 1 1 d . . . . .
H32 H 0.154965 0.852539 0.159198 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3250(8) 1.1165(7) 0.2520(7) 0.0369(19) Uani 1 1 d . . . . .
H34 H 0.350229 1.181785 0.236715 0.044 Uiso 1 1 calc R . . . .
C36 C 0.0388(7) 0.5246(6) 0.2741(6) 0.0275(16) Uani 1 1 d . . . . .
C29 C 0.1425(7) 0.7208(6) 0.2825(5) 0.0267(16) Uani 1 1 d . . . . .
H29 H 0.105277 0.701249 0.216252 0.032 Uiso 1 1 calc R . . . .
Pt1 Pt 0.16697(3) 0.01492(2) 0.56389(2) 0.02609(12) Uani 1 1 d . . . . .
Cl1 Cl 0.13532(19) -0.11082(17) 0.64800(17) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.1884(5) 0.1216(5) 0.4959(5) 0.0252(14) Uani 1 1 d . . . . .
N1 N 0.0510(6) -0.0867(5) 0.4310(5) 0.0283(14) Uani 1 1 d . . . . .
N3 N 0.2876(6) 0.1500(6) 0.6739(5) 0.0283(14) Uani 1 1 d . . . . .
N4 N 0.3095(6) 0.4628(5) 0.3981(5) 0.0284(14) Uani 1 1 d . . . . .
H4 H 0.340778 0.479443 0.459755 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1245(7) 0.0882(6) 0.4017(6) 0.0259(16) Uani 1 1 d . . . . .
C10 C 0.2664(6) 0.2281(6) 0.5455(5) 0.0228(15) Uani 1 1 d . . . . .
C16 C 0.2375(6) 0.3554(6) 0.3467(6) 0.0269(16) Uani 1 1 d . . . . .
C11 C 0.3220(7) 0.2436(6) 0.6490(6) 0.0263(16) Uani 1 1 d . . . . .
C19 C 0.2862(8) 0.5223(7) 0.2612(7) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.301627 0.578368 0.232981 0.047 Uiso 1 1 calc R . . . .
C5 C 0.0461(7) -0.0311(6) 0.3652(6) 0.0279(17) Uani 1 1 d . . . . .
C7 C 0.1375(6) 0.1644(6) 0.3515(6) 0.0240(15) Uani 1 1 d . . . . .
H7 H 0.092719 0.142732 0.286911 0.029 Uiso 1 1 calc R . . . .
C3 C -0.0986(8) -0.2005(7) 0.2439(7) 0.038(2) Uani 1 1 d . . . . .
H3 H -0.148934 -0.239840 0.180799 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1894(8) 0.3325(7) 0.2490(6) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.139612 0.260300 0.210994 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2851(7) 0.3066(6) 0.4985(6) 0.0289(17) Uani 1 1 d . . . . .
H9 H 0.340202 0.379601 0.531088 0.035 Uiso 1 1 calc R . . . .
C1 C -0.0170(7) -0.1949(6) 0.4057(7) 0.036(2) Uani 1 1 d . . . . .
H1 H -0.013945 -0.231505 0.451516 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3351(8) 0.1567(8) 0.7667(7) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.311357 0.093119 0.784971 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4535(8) 0.3516(8) 0.8092(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.509319 0.418679 0.854532 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4172(8) 0.2545(8) 0.8341(7) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.449106 0.256597 0.897028 0.053 Uiso 1 1 calc R . . . .
C18 C 0.2135(9) 0.4141(8) 0.2063(7) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.180574 0.396659 0.139548 0.057 Uiso 1 1 calc R . . . .
C2 C -0.0917(8) -0.2530(7) 0.3121(7) 0.039(2) Uani 1 1 d . . . . .
H2 H -0.137785 -0.328545 0.295209 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3340(8) 0.5434(7) 0.3578(7) 0.0364(19) Uani 1 1 d . . . . .
H20 H 0.384637 0.615220 0.396548 0.044 Uiso 1 1 calc R . . . .
C12 C 0.4029(7) 0.3442(7) 0.7138(6) 0.0341(18) Uani 1 1 d . . . . .
H12 H 0.423950 0.406787 0.694417 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2196(6) 0.2743(6) 0.4007(5) 0.0241(15) Uani 1 1 d . . . . .
C4 C -0.0284(7) -0.0863(6) 0.2707(6) 0.0301(17) Uani 1 1 d . . . . .
H4A H -0.031861 -0.048624 0.225868 0.036 Uiso 1 1 calc R . . . .
Cl6 Cl -0.0523(2) 0.6578(2) 0.04910(16) 0.0524(6) Uani 1 1 d . . . . .
Cl5 Cl 0.2980(2) 0.73202(19) 0.12956(16) 0.0452(5) Uani 1 1 d . . . . .
Cl3 Cl 0.47797(18) 0.59534(16) 0.60263(15) 0.0381(5) Uani 1 1 d . . . . .
Cl7 Cl 0.0516(6) 0.9322(4) 0.8954(5) 0.0741(18) Uani 0.5 1 d . . P . .
O6 O 0.3401(6) 1.0143(5) 0.9538(5) 0.0444(17) Uani 1 1 d . . . . .
O3 O 0.2915(7) 0.5399(7) 0.0111(6) 0.067(2) Uani 1 1 d . . . . .
H3A H 0.297753 0.599504 0.039180 0.101 Uiso 1 1 d G . . . .
H3B H 0.221826 0.496255 -0.026164 0.101 Uiso 1 1 d G . . . .
O4 O 0.3054(7) 0.5572(8) 0.7192(5) 0.066(2) Uani 1 1 d . . . . .
H4B H 0.365359 0.582978 0.700353 0.099 Uiso 1 1 d G . . . .
H4C H 0.244049 0.526665 0.670378 0.099 Uiso 1 1 d G . . . .
O1 O 0.3786(7) 0.3388(8) 0.0753(8) 0.089(3) Uani 1 1 d . . . . .
O5 O 0.3800(9) 0.8482(11) 0.9796(7) 0.118(5) Uani 1 1 d . . . . .
O2 O 0.3798(14) 0.5443(14) -0.1172(8) 0.140(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 Cl2 2.2986(18) . ?
Pt2 N7 2.024(6) . ?
Pt2 N5 2.014(6) . ?
Pt2 N6 1.935(6) . ?
N7 C31 1.381(11) . ?
N7 C35 1.357(10) . ?
N5 C25 1.365(10) . ?
N5 C21 1.348(10) . ?
N6 C30 1.355(10) . ?
N6 C26 1.334(10) . ?
N8 C40 1.355(11) . ?
N8 C36 1.358(10) . ?
C31 C30 1.471(11) . ?
C31 C32 1.361(12) . ?
C25 C26 1.480(11) . ?
C25 C24 1.375(11) . ?
C21 C22 1.380(12) . ?
C30 C29 1.377(11) . ?
C26 C27 1.389(11) . ?
C28 C27 1.407(11) . ?
C28 C36 1.482(11) . ?
C28 C29 1.399(11) . ?
C37 C38 1.398(13) . ?
C37 C36 1.377(12) . ?
C33 C32 1.417(12) . ?
C33 C34 1.389(13) . ?
C40 C39 1.359(14) . ?
C23 C22 1.384(12) . ?
C23 C24 1.383(12) . ?
C38 C39 1.384(15) . ?
C35 C34 1.359(13) . ?
Pt1 Cl1 2.2952(19) . ?
Pt1 N2 1.919(6) . ?
Pt1 N1 2.035(7) . ?
Pt1 N3 2.015(7) . ?
N2 C6 1.348(11) . ?
N2 C10 1.358(10) . ?
N1 C5 1.368(11) . ?
N1 C1 1.334(10) . ?
N3 C11 1.356(10) . ?
N3 C15 1.356(12) . ?
N4 C16 1.362(10) . ?
N4 C20 1.332(11) . ?
C6 C5 1.473(11) . ?
C6 C7 1.393(11) . ?
C10 C11 1.486(11) . ?
C10 C9 1.378(11) . ?
C16 C17 1.367(12) . ?
C16 C8 1.480(11) . ?
C11 C12 1.371(12) . ?
C19 C18 1.384(13) . ?
C19 C20 1.356(13) . ?
C5 C4 1.385(12) . ?
C7 C8 1.400(11) . ?
C3 C2 1.370(14) . ?
C3 C4 1.406(11) . ?
C17 C18 1.367(13) . ?
C9 C8 1.401(11) . ?
C1 C2 1.379(14) . ?
C15 C14 1.366(14) . ?
C13 C14 1.399(13) . ?
C13 C12 1.396(12) . ?

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 Cl2 99.30(18) . . ?
N5 Pt2 Cl2 98.16(19) . . ?
N5 Pt2 N7 162.5(3) . . ?
N6 Pt2 Cl2 179.4(2) . . ?
N6 Pt2 N7 81.2(3) . . ?
N6 Pt2 N5 81.3(3) . . ?
C31 N7 Pt2 113.1(5) . . ?
C35 N7 Pt2 128.0(5) . . ?
C35 N7 C31 118.9(7) . . ?
C25 N5 Pt2 113.1(5) . . ?
C21 N5 Pt2 128.3(5) . . ?
C21 N5 C25 118.7(7) . . ?
C30 N6 Pt2 118.0(5) . . ?
C26 N6 Pt2 117.7(5) . . ?
C26 N6 C30 124.3(7) . . ?
C40 N8 C36 123.1(8) . . ?
N7 C31 C30 114.5(7) . . ?
C32 C31 N7 121.6(7) . . ?
C32 C31 C30 123.7(8) . . ?
N5 C25 C26 114.5(7) . . ?
N5 C25 C24 122.3(7) . . ?
C24 C25 C26 123.1(7) . . ?
N5 C21 C22 121.1(8) . . ?
N6 C30 C31 113.2(7) . . ?
N6 C30 C29 118.8(7) . . ?
C29 C30 C31 128.0(7) . . ?
N6 C26 C25 113.3(6) . . ?
N6 C26 C27 118.9(7) . . ?
C27 C26 C25 127.8(7) . . ?
C27 C28 C36 120.9(7) . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 C36 119.4(7) . . ?
C26 C27 C28 119.0(7) . . ?
C36 C37 C38 119.5(9) . . ?
C34 C33 C32 119.3(8) . . ?
N8 C40 C39 119.2(9) . . ?
C24 C23 C22 118.8(8) . . ?
C21 C22 C23 120.2(8) . . ?
C25 C24 C23 118.8(8) . . ?
C39 C38 C37 119.6(9) . . ?
C40 C39 C38 120.1(8) . . ?
N7 C35 C34 122.2(8) . . ?
C31 C32 C33 118.6(8) . . ?
C35 C34 C33 119.4(8) . . ?
N8 C36 C28 117.7(7) . . ?
N8 C36 C37 118.5(7) . . ?
C37 C36 C28 123.7(7) . . ?
C30 C29 C28 119.3(7) . . ?
N2 Pt1 Cl1 177.27(18) . . ?
N2 Pt1 N1 81.1(3) . . ?
N2 Pt1 N3 81.2(3) . . ?
N1 Pt1 Cl1 99.2(2) . . ?
N3 Pt1 Cl1 98.41(19) . . ?
N3 Pt1 N1 162.3(3) . . ?
C6 N2 Pt1 118.9(5) . . ?
C6 N2 C10 122.7(7) . . ?
C10 N2 Pt1 118.3(5) . . ?
C5 N1 Pt1 112.1(5) . . ?
C1 N1 Pt1 127.3(6) . . ?
C1 N1 C5 120.6(8) . . ?
C11 N3 Pt1 113.7(5) . . ?
C11 N3 C15 118.5(7) . . ?
C15 N3 Pt1 127.8(6) . . ?
C20 N4 C16 123.4(7) . . ?
N2 C6 C5 112.1(7) . . ?
N2 C6 C7 119.9(7) . . ?
C7 C6 C5 128.1(7) . . ?
N2 C10 C11 112.1(7) . . ?
N2 C10 C9 119.8(7) . . ?
C9 C10 C11 128.1(7) . . ?
N4 C16 C17 116.5(7) . . ?
N4 C16 C8 117.6(7) . . ?
C17 C16 C8 125.9(7) . . ?
N3 C11 C10 114.6(7) . . ?
N3 C11 C12 122.5(8) . . ?
C12 C11 C10 122.8(7) . . ?
C20 C19 C18 117.4(8) . . ?
N1 C5 C6 115.7(7) . . ?
N1 C5 C4 120.6(7) . . ?
C4 C5 C6 123.6(7) . . ?
C6 C7 C8 118.2(7) . . ?
C2 C3 C4 119.0(8) . . ?
C16 C17 C18 121.0(8) . . ?
C10 C9 C8 118.7(7) . . ?
N1 C1 C2 120.6(9) . . ?
N3 C15 C14 121.5(8) . . ?
C12 C13 C14 117.5(9) . . ?
C15 C14 C13 120.6(9) . . ?
C17 C18 C19 120.7(9) . . ?
C3 C2 C1 120.6(8) . . ?
N4 C20 C19 121.0(8) . . ?
C11 C12 C13 119.4(8) . . ?
C7 C8 C16 118.7(7) . . ?
C7 C8 C9 120.6(7) . . ?
C9 C8 C16 120.7(7) . . ?
C5 C4 C3 118.5(8) . . ?

_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
;

# start Validation Reply Form
_vrf_PLAT975_o-Pt-HCl            
;
PROBLEM: Check Calcd Resid. Dens. 1.07A From O1 2.26 eA-3
RESPONSE: This may be due to the presence of highly-disordered water molecule.
;
# end Validation Reply Form
