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

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

data_RED
_database_code_depnum_ccdc_archive 'CCDC 1956908'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati
United States of America
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 N3 Cl Pt, N O3, H N O3'
_chemical_formula_sum            'C15 H12 Cl N5 O6 Pt'
_chemical_formula_weight         588.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.5658(2)
_cell_length_b                   10.3732(3)
_cell_length_c                   13.0650(4)
_cell_angle_alpha                77.632(2)
_cell_angle_beta                 86.382(2)
_cell_angle_gamma                89.238(2)
_cell_volume                     867.45(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3600
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      67.02

_exptl_crystal_description       blade
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    16.989
_shelx_estimated_absorpt_T_min   0.062
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   
'SADABS v2008/1 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?


_exptl_special_details           
; 
loop, paratone 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7170
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         67.698
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             2962
_reflns_number_gt                2762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART v5.634'
_computing_cell_refinement       'Bruker SMART v5.634'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'


_refine_special_details          
;
H63 bound to O6 was located directly from the difference map coordinate 
refined. 
All remaining H-atoms were calculated and treated with a riding model.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2962
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.24417(3) 0.50729(2) 0.51879(2) 0.02099(12) Uani 1 1 d . . . . .
Cl1 Cl 0.2446(2) 0.27983(13) 0.54124(12) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.2814(7) 0.5594(5) 0.3597(4) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.2463(7) 0.6980(5) 0.5016(4) 0.0248(10) Uani 1 1 d . . . . .
N3 N 0.2085(8) 0.5179(5) 0.6712(4) 0.0259(11) Uani 1 1 d . . . . .
C1 C 0.2998(9) 0.4766(6) 0.2914(5) 0.0258(12) Uani 1 1 d . . . . .
H1 H 0.294569 0.383833 0.317508 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3259(10) 0.5264(7) 0.1854(5) 0.0315(14) Uani 1 1 d . . . . .
H2 H 0.339280 0.468097 0.138309 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3327(10) 0.6621(7) 0.1467(5) 0.0337(14) Uani 1 1 d . . . . .
H3 H 0.351761 0.697187 0.073371 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3113(9) 0.7447(6) 0.2160(5) 0.0311(13) Uani 1 1 d . . . . .
H4 H 0.314322 0.837701 0.190927 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2854(8) 0.6914(5) 0.3230(5) 0.0233(12) Uani 1 1 d . . . . .
C6 C 0.2660(8) 0.7708(6) 0.4031(5) 0.0246(12) Uani 1 1 d . . . . .
C7 C 0.2701(9) 0.9082(6) 0.3886(5) 0.0308(13) Uani 1 1 d . . . . .
H7 H 0.283271 0.962496 0.319995 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2546(9) 0.9639(7) 0.4766(5) 0.0346(14) Uani 1 1 d . . . . .
H8 H 0.258950 1.057151 0.467950 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2326(9) 0.8846(6) 0.5774(5) 0.0314(13) Uani 1 1 d . . . . .
H9 H 0.220905 0.922828 0.637380 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2283(8) 0.7497(6) 0.5878(5) 0.0232(12) Uani 1 1 d . . . . .
C11 C 0.2074(8) 0.6452(6) 0.6858(5) 0.0271(12) Uani 1 1 d . . . . .
C12 C 0.1849(9) 0.6732(7) 0.7854(5) 0.0315(13) Uani 1 1 d . . . . .
H12 H 0.183357 0.761855 0.794018 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1650(10) 0.5691(7) 0.8718(5) 0.0377(15) Uani 1 1 d . . . . .
H13 H 0.148713 0.585696 0.940632 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1690(10) 0.4401(7) 0.8573(5) 0.0345(15) Uani 1 1 d . . . . .
H14 H 0.156182 0.367985 0.915910 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1920(9) 0.4179(6) 0.7559(5) 0.0285(13) Uani 1 1 d . . . . .
H15 H 0.196070 0.329720 0.746233 0.034 Uiso 1 1 calc R U . . .
N4 N 0.3281(10) 0.1817(5) 0.1402(4) 0.0385(13) Uani 1 1 d . . . . .
O1 O 0.3421(11) 0.1876(5) 0.2322(4) 0.0616(17) Uani 1 1 d . . . . .
O2 O 0.3403(10) 0.2806(5) 0.0684(4) 0.0542(14) Uani 1 1 d . . . . .
O3 O 0.3049(10) 0.0697(5) 0.1172(4) 0.0489(13) Uani 1 1 d . . . . .
N5 N 0.2164(11) 0.0054(6) -0.1112(5) 0.0463(15) Uani 1 1 d . . . . .
O4 O 0.1968(13) 0.0218(7) -0.2052(5) 0.077(2) Uani 1 1 d . . . . .
O5 O 0.1988(11) -0.0971(5) -0.0467(5) 0.0530(14) Uani 1 1 d . . . . .
O6 O 0.2621(9) 0.1152(5) -0.0792(4) 0.0493(13) Uani 1 1 d . . . . .
H63 H 0.299(16) 0.092(11) -0.006(9) 0.074 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N2 1.943(5) . ?
Pt N3 2.016(5) . ?
Pt N1 2.033(5) . ?
Pt Cl1 2.3144(14) . ?
N1 C5 1.350(7) . ?
N1 C1 1.364(8) . ?
N2 C6 1.345(8) . ?
N2 C10 1.345(8) . ?
N3 C15 1.344(8) . ?
N3 C11 1.374(8) . ?
C1 C2 1.372(10) . ?
C2 C3 1.390(9) . ?
C3 C4 1.374(10) . ?
C4 C5 1.390(9) . ?
C5 C6 1.462(8) . ?
C6 C7 1.397(9) . ?
C7 C8 1.391(10) . ?
C8 C9 1.395(9) . ?
C9 C10 1.378(9) . ?
C10 C11 1.490(8) . ?
C11 C12 1.392(9) . ?
C12 C13 1.386(10) . ?
C13 C14 1.390(10) . ?
C14 C15 1.391(10) . ?
N4 O1 1.226(8) . ?
N4 O2 1.233(7) . ?
N4 O3 1.275(8) . ?
N5 O5 1.209(8) . ?
N5 O4 1.219(9) . ?
N5 O6 1.338(8) . ?

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 Pt N3 81.1(2) . . ?
N2 Pt N1 80.8(2) . . ?
N3 Pt N1 161.9(2) . . ?
N2 Pt Cl1 179.19(15) . . ?
N3 Pt Cl1 98.27(16) . . ?
N1 Pt Cl1 99.84(14) . . ?
C5 N1 C1 120.1(5) . . ?
C5 N1 Pt 113.0(4) . . ?
C1 N1 Pt 127.0(4) . . ?
C6 N2 C10 123.8(5) . . ?
C6 N2 Pt 117.4(4) . . ?
C10 N2 Pt 118.7(4) . . ?
C15 N3 C11 118.8(5) . . ?
C15 N3 Pt 128.1(4) . . ?
C11 N3 Pt 113.1(4) . . ?
N1 C1 C2 120.4(6) . . ?
C1 C2 C3 120.1(6) . . ?
C4 C3 C2 119.1(6) . . ?
C3 C4 C5 119.6(6) . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 C7 118.6(6) . . ?
N2 C6 C5 113.4(5) . . ?
C7 C6 C5 128.0(6) . . ?
C8 C7 C6 118.6(6) . . ?
C7 C8 C9 120.9(6) . . ?
C10 C9 C8 118.5(6) . . ?
N2 C10 C9 119.6(6) . . ?
N2 C10 C11 111.8(5) . . ?
C9 C10 C11 128.6(6) . . ?
N3 C11 C12 121.8(6) . . ?
N3 C11 C10 115.3(5) . . ?
C12 C11 C10 122.9(6) . . ?
C13 C12 C11 118.6(6) . . ?
C12 C13 C14 119.6(6) . . ?
C13 C14 C15 119.3(6) . . ?
N3 C15 C14 121.8(6) . . ?
O1 N4 O2 122.2(6) . . ?
O1 N4 O3 119.3(5) . . ?
O2 N4 O3 118.5(6) . . ?
O5 N5 O4 127.0(7) . . ?
O5 N5 O6 118.7(6) . . ?
O4 N5 O6 114.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.1(8) . . . . ?
Pt N1 C1 C2 -179.5(4) . . . . ?
N1 C1 C2 C3 -0.3(9) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C1 N1 C5 C4 -1.0(8) . . . . ?
Pt N1 C5 C4 179.5(4) . . . . ?
C1 N1 C5 C6 -179.5(5) . . . . ?
Pt N1 C5 C6 1.0(6) . . . . ?
C3 C4 C5 N1 0.2(9) . . . . ?
C3 C4 C5 C6 178.6(6) . . . . ?
C10 N2 C6 C7 0.6(8) . . . . ?
Pt N2 C6 C7 -179.3(4) . . . . ?
C10 N2 C6 C5 179.3(5) . . . . ?
Pt N2 C6 C5 -0.6(6) . . . . ?
N1 C5 C6 N2 -0.2(7) . . . . ?
C4 C5 C6 N2 -178.7(5) . . . . ?
N1 C5 C6 C7 178.3(5) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
N2 C6 C7 C8 0.3(9) . . . . ?
C5 C6 C7 C8 -178.2(6) . . . . ?
C6 C7 C8 C9 -0.8(9) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C6 N2 C10 C9 -1.0(9) . . . . ?
Pt N2 C10 C9 179.0(4) . . . . ?
C6 N2 C10 C11 179.6(5) . . . . ?
Pt N2 C10 C11 -0.5(6) . . . . ?
C8 C9 C10 N2 0.4(8) . . . . ?
C8 C9 C10 C11 179.7(6) . . . . ?
C15 N3 C11 C12 -1.5(9) . . . . ?
Pt N3 C11 C12 -179.8(5) . . . . ?
C15 N3 C11 C10 179.5(5) . . . . ?
Pt N3 C11 C10 1.1(6) . . . . ?
N2 C10 C11 N3 -0.5(7) . . . . ?
C9 C10 C11 N3 -179.9(6) . . . . ?
N2 C10 C11 C12 -179.5(5) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
N3 C11 C12 C13 0.5(9) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C11 N3 C15 C14 1.5(9) . . . . ?
Pt N3 C15 C14 179.6(5) . . . . ?
C13 C14 C15 N3 -0.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H63 O3 0.98(11) 1.57(11) 2.540(7) 166(10) 1_555 ?

_refine_diff_density_max         2.572
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.210

####################################################################### 
# 
# 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_YELLOW
_database_code_depnum_ccdc_archive 'CCDC 1956909'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati
United States of America
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 N3 Cl Pt, N O3, H N O3'
_chemical_formula_sum            'C15 H12 Cl N5 O6 Pt'
_chemical_formula_weight         588.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.06380(10)
_cell_length_b                   9.77440(10)
_cell_length_c                   10.39170(10)
_cell_angle_alpha                68.6520(10)
_cell_angle_beta                 84.6930(10)
_cell_angle_gamma                89.7600(10)
_cell_volume                     853.359(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5389
_cell_measurement_theta_min      4.59
_cell_measurement_theta_max      67.45

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    17.269
_shelx_estimated_absorpt_T_min   0.130
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   
'SADABS v2008/1 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?


_exptl_special_details           
; 
loop, paratone 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7075
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.590
_diffrn_reflns_theta_max         67.621
_diffrn_reflns_theta_full        67.621
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             2905
_reflns_number_gt                2687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART v5.634'
_computing_cell_refinement       'Bruker SMART v5.634'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'


_refine_special_details          
;
H63 bound to O6 was located directly from the difference map, coordinate
set to 0.98Å  (refined distance of related complex). 
All remaining H-atoms were calculated and treated with a riding model.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.12361(2) 0.13765(2) 0.43112(2) 0.01916(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15115(16) 0.12812(16) 0.65244(14) 0.0258(3) Uani 1 1 d . . . . .
N1 N 0.2714(5) -0.0162(5) 0.4213(5) 0.0228(10) Uani 1 1 d . . . . .
N2 N 0.1035(5) 0.1495(5) 0.2419(5) 0.0190(10) Uani 1 1 d . . . . .
N3 N -0.0297(5) 0.2961(5) 0.3790(5) 0.0213(10) Uani 1 1 d . . . . .
C1 C 0.3518(7) -0.0991(6) 0.5208(6) 0.0257(13) Uani 1 1 d . . . . .
H1 H 0.340859 -0.089881 0.609001 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4501(7) -0.1976(7) 0.4986(7) 0.0311(14) Uani 1 1 d . . . . .
H2 H 0.508114 -0.253194 0.570341 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4644(7) -0.2156(7) 0.3756(8) 0.0362(15) Uani 1 1 d . . . . .
H3 H 0.530707 -0.285325 0.361072 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3806(7) -0.1307(7) 0.2686(7) 0.0299(14) Uani 1 1 d . . . . .
H4 H 0.390014 -0.140570 0.180646 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2842(7) -0.0323(6) 0.2956(6) 0.0244(12) Uani 1 1 d . . . . .
C6 C 0.1884(7) 0.0616(6) 0.1938(6) 0.0243(12) Uani 1 1 d . . . . .
C7 C 0.1752(8) 0.0706(7) 0.0591(7) 0.0320(15) Uani 1 1 d . . . . .
H7 H 0.233143 0.011315 0.020292 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0753(7) 0.1681(7) -0.0183(6) 0.0323(15) Uani 1 1 d . . . . .
H8 H 0.065481 0.174735 -0.110576 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0091(7) 0.2547(7) 0.0362(6) 0.0268(13) Uani 1 1 d . . . . .
H9 H -0.077275 0.320150 -0.017471 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0064(7) 0.2452(7) 0.1700(6) 0.0260(13) Uani 1 1 d . . . . .
C11 C -0.0695(6) 0.3274(6) 0.2483(6) 0.0230(12) Uani 1 1 d . . . . .
C12 C -0.1722(7) 0.4315(7) 0.1965(6) 0.0268(13) Uani 1 1 d . . . . .
H12 H -0.199250 0.452709 0.105164 0.032 Uiso 1 1 calc R U . . .
C13 C -0.2363(7) 0.5057(7) 0.2768(7) 0.0320(14) Uani 1 1 d . . . . .
H13 H -0.307910 0.577685 0.241607 0.038 Uiso 1 1 calc R U . . .
C14 C -0.1951(7) 0.4737(7) 0.4088(7) 0.0295(14) Uani 1 1 d . . . . .
H14 H -0.237490 0.524275 0.465121 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0915(7) 0.3676(6) 0.4588(6) 0.0239(12) Uani 1 1 d . . . . .
H15 H -0.063606 0.344974 0.550024 0.029 Uiso 1 1 calc R U . . .
N4 N 0.4745(6) -0.2491(6) 0.9372(6) 0.0332(13) Uani 1 1 d . . . . .
O1 O 0.3727(6) -0.1667(6) 0.9265(6) 0.0517(14) Uani 1 1 d . . . . .
O2 O 0.5486(6) -0.2959(6) 1.0357(5) 0.0427(12) Uani 1 1 d . . . . .
O3 O 0.5073(6) -0.2932(6) 0.8312(5) 0.0409(12) Uani 1 1 d . . . . .
N5 N 0.7211(6) -0.5165(5) 0.7678(5) 0.0269(11) Uani 1 1 d . . . . .
O4 O 0.8234(5) -0.5963(5) 0.7607(5) 0.0352(11) Uani 1 1 d . . . . .
O5 O 0.6275(5) -0.4771(6) 0.6837(4) 0.0385(11) Uani 1 1 d . . . . .
O6 O 0.7131(5) -0.4667(5) 0.8697(4) 0.0309(10) Uani 1 1 d . . . . .
H63 H 0.651350 -0.382900 0.826160 0.046 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N2 1.953(5) . ?
Pt N3 2.033(5) . ?
Pt N1 2.034(5) . ?
Pt Cl1 2.3045(13) . ?
N1 C1 1.334(8) . ?
N1 C5 1.367(8) . ?
N2 C6 1.347(8) . ?
N2 C10 1.347(8) . ?
N3 C15 1.350(7) . ?
N3 C11 1.362(8) . ?
C1 C2 1.374(9) . ?
C2 C3 1.348(10) . ?
C3 C4 1.407(10) . ?
C4 C5 1.382(9) . ?
C5 C6 1.474(9) . ?
C6 C7 1.386(9) . ?
C7 C8 1.394(10) . ?
C8 C9 1.373(9) . ?
C9 C10 1.380(8) . ?
C10 C11 1.466(8) . ?
C11 C12 1.370(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.379(9) . ?
C14 C15 1.385(9) . ?
N4 O1 1.209(8) . ?
N4 O2 1.221(8) . ?
N4 O3 1.332(7) . ?
N5 O4 1.224(7) . ?
N5 O5 1.233(7) . ?
N5 O6 1.313(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 Pt N3 80.95(19) . . ?
N2 Pt N1 81.1(2) . . ?
N3 Pt N1 162.0(2) . . ?
N2 Pt Cl1 178.70(13) . . ?
N3 Pt Cl1 98.92(14) . . ?
N1 Pt Cl1 99.02(14) . . ?
C1 N1 C5 119.2(5) . . ?
C1 N1 Pt 127.9(4) . . ?
C5 N1 Pt 112.9(4) . . ?
C6 N2 C10 125.3(5) . . ?
C6 N2 Pt 117.3(4) . . ?
C10 N2 Pt 117.3(4) . . ?
C15 N3 C11 120.1(5) . . ?
C15 N3 Pt 127.1(4) . . ?
C11 N3 Pt 112.8(4) . . ?
N1 C1 C2 121.6(6) . . ?
C3 C2 C1 120.2(6) . . ?
C2 C3 C4 119.7(6) . . ?
C5 C4 C3 117.9(6) . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 C6 115.1(5) . . ?
C4 C5 C6 123.5(6) . . ?
N2 C6 C7 117.5(6) . . ?
N2 C6 C5 113.5(5) . . ?
C7 C6 C5 129.0(6) . . ?
C6 C7 C8 118.8(6) . . ?
C9 C8 C7 121.4(6) . . ?
C8 C9 C10 119.0(6) . . ?
N2 C10 C9 118.0(6) . . ?
N2 C10 C11 113.4(5) . . ?
C9 C10 C11 128.6(6) . . ?
N3 C11 C12 120.5(5) . . ?
N3 C11 C10 115.5(5) . . ?
C12 C11 C10 123.9(5) . . ?
C11 C12 C13 120.0(6) . . ?
C14 C13 C12 119.1(6) . . ?
C13 C14 C15 119.7(6) . . ?
N3 C15 C14 120.6(5) . . ?
O1 N4 O2 126.3(6) . . ?
O1 N4 O3 116.2(6) . . ?
O2 N4 O3 117.5(6) . . ?
O4 N5 O5 124.3(5) . . ?
O4 N5 O6 117.6(5) . . ?
O5 N5 O6 118.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.8(8) . . . . ?
Pt N1 C1 C2 -178.8(5) . . . . ?
N1 C1 C2 C3 -1.9(10) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C1 N1 C5 C4 -1.3(8) . . . . ?
Pt N1 C5 C4 179.2(5) . . . . ?
C1 N1 C5 C6 178.6(5) . . . . ?
Pt N1 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 N1 0.8(9) . . . . ?
C3 C4 C5 C6 -179.1(5) . . . . ?
C10 N2 C6 C7 0.2(8) . . . . ?
Pt N2 C6 C7 -179.5(4) . . . . ?
C10 N2 C6 C5 -179.8(5) . . . . ?
Pt N2 C6 C5 0.5(6) . . . . ?
N1 C5 C6 N2 0.3(7) . . . . ?
C4 C5 C6 N2 -179.8(6) . . . . ?
N1 C5 C6 C7 -179.7(6) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
N2 C6 C7 C8 -0.4(9) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C6 N2 C10 C9 0.3(9) . . . . ?
Pt N2 C10 C9 -179.9(4) . . . . ?
C6 N2 C10 C11 -179.4(5) . . . . ?
Pt N2 C10 C11 0.3(6) . . . . ?
C8 C9 C10 N2 -0.6(9) . . . . ?
C8 C9 C10 C11 179.0(6) . . . . ?
C15 N3 C11 C12 0.1(8) . . . . ?
Pt N3 C11 C12 179.8(4) . . . . ?
C15 N3 C11 C10 178.9(5) . . . . ?
Pt N3 C11 C10 -1.3(6) . . . . ?
N2 C10 C11 N3 0.7(7) . . . . ?
C9 C10 C11 N3 -179.0(6) . . . . ?
N2 C10 C11 C12 179.5(5) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
N3 C11 C12 C13 -0.1(9) . . . . ?
C10 C11 C12 C13 -178.8(6) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C11 N3 C15 C14 -0.3(8) . . . . ?
Pt N3 C15 C14 180.0(4) . . . . ?
C13 C14 C15 N3 0.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H63 O3 0.98 1.58 2.477(7) 150.2 1 ?

_refine_diff_density_max         2.177
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.179

