# Supplementary Information (SI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_PILATUS1389
_database_code_depnum_ccdc_archive 'CCDC 2505189'
loop_
_audit_author_name
_audit_author_address
'Soichiro Kawamorita'
;The University of Osaka
Japan
;
_audit_update_record             
;
2025-11-22 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_PILATUS1389         
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Pt1             5.79 eA-3
RESPONSE: A residual electron-density peak of ca. +5.8 e \%A--3 was observed at approximately 0.8 \%A from Pt1. Such features are commonly encountered in structures containing heavy atoms, where they typically arise from Fourier truncation effects associated with the steep scattering falloff of Pt and/or slightly anharmonic thermal motion that is not fully modeled by a harmonic ADP description. This residual peak does not correlate with chemically meaningful bonding, nor does it affect the refined structure derived from it.
;
# Added during the CSD deposition process: Saturday 22 November 2025 09:58 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H20 N6 Pt'
_chemical_formula_moiety         'C14 H20 N6 Pt'
_chemical_formula_weight         467.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2250(19)
_cell_length_b                   9.6548(17)
_cell_length_c                   9.715(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.551(4)
_cell_angle_gamma                90.0000
_cell_volume                     774.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2053
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448.00
_exptl_absorpt_coefficient_mu    9.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_T_max  0.405

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            7311
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1764
_reflns_number_gt                1207
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1336
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1764
_refine_ls_number_parameters     97
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         5.85
_refine_diff_density_min         -3.05
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.500000 0.500000 0.01551(19) Uani 1 2 d S . P . .
N1 N 0.4398(6) 0.4251(5) 0.2893(6) 0.0191(12) Uani 1 1 d . . . . .
N4 N 0.4317(6) 0.3027(5) 0.5226(6) 0.0158(11) Uani 1 1 d . . . . .
N9 N 0.4330(11) 0.4778(6) 0.1593(9) 0.0209(15) Uani 1 1 d . . . . .
C2 C 0.3468(8) 0.2553(6) 0.1147(8) 0.0222(14) Uani 1 1 d . . . . .
H2 H 0.307103 0.169387 0.064206 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4224(8) 0.2480(7) 0.6593(8) 0.0225(14) Uani 1 1 d . . . . .
H3 H 0.495423 0.305326 0.749496 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4793(9) 0.0965(7) 0.6938(9) 0.0322(17) Uani 1 1 d . . . . .
H5A H 0.470636 0.065116 0.785854 0.039 Uiso 1 1 calc R U . . .
H5B H 0.411063 0.038080 0.606124 0.039 Uiso 1 1 calc R U . . .
H5C H 0.592258 0.089735 0.711523 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2509(9) 0.2663(8) 0.6391(9) 0.0326(17) Uani 1 1 d . . . . .
H6A H 0.243195 0.230136 0.729862 0.039 Uiso 1 1 calc R U . . .
H6B H 0.222880 0.364961 0.626983 0.039 Uiso 1 1 calc R U . . .
H6C H 0.175747 0.215749 0.547452 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3869(8) 0.2896(6) 0.2656(8) 0.0208(14) Uani 1 1 d . . . . .
C10 C 0.3781(8) 0.3754(6) 0.0539(8) 0.0223(14) Uani 1 1 d . . . . .
H10 H 0.362601 0.384385 -0.049152 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3819(8) 0.2280(6) 0.3958(8) 0.0226(15) Uani 1 1 d . . . . .
H12 H 0.344009 0.135901 0.392026 0.027 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT1 N1 2.001(5) . ?
PT1 N1 2.001(5) 3_666 ?
PT1 N4 2.049(5) 3_666 ?
PT1 N4 2.049(5) . ?
N1 N9 1.337(9) . ?
N1 C8 1.379(7) . ?
N4 C12 1.320(8) . ?
N4 C3 1.467(8) . ?
N9 C10 1.348(9) . ?
C2 C8 1.383(9) . ?
C2 C10 1.389(9) . ?
C2 H2 0.9500 . ?
C3 C6 1.515(10) . ?
C3 C5 1.540(9) . ?
C3 H3 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C12 1.417(9) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 PT1 N1 180.0 . 3_666 ?
N1 PT1 N4 100.6(2) . 3_666 ?
N1 PT1 N4 79.4(2) 3_666 3_666 ?
N1 PT1 N4 79.4(2) . . ?
N1 PT1 N4 100.6(2) 3_666 . ?
N4 PT1 N4 180.0 3_666 . ?
N9 N1 C8 109.9(5) . . ?
N9 N1 PT1 134.7(4) . . ?
C8 N1 PT1 115.4(4) . . ?
C12 N4 C3 120.8(5) . . ?
C12 N4 PT1 113.8(4) . . ?
C3 N4 PT1 125.2(4) . . ?
N1 N9 C10 106.3(6) . . ?
C8 C2 C10 104.1(5) . . ?
C8 C2 H2 128.0 . . ?
C10 C2 H2 128.0 . . ?
N4 C3 C6 108.7(5) . . ?
N4 C3 C5 112.8(5) . . ?
C6 C3 C5 111.9(6) . . ?
N4 C3 H3 107.7 . . ?
C6 C3 H3 107.7 . . ?
C5 C3 H3 107.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C8 C2 108.1(6) . . ?
N1 C8 C12 113.5(6) . . ?
C2 C8 C12 138.3(6) . . ?
N9 C10 C2 111.6(6) . . ?
N9 C10 H10 124.2 . . ?
C2 C10 H10 124.2 . . ?
N4 C12 C8 117.9(5) . . ?
N4 C12 H12 121.1 . . ?
C8 C12 H12 121.1 . . ?

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
C8 N1 N9 C10 -0.8(8) . . . . ?
PT1 N1 N9 C10 -178.1(4) . . . . ?
C12 N4 C3 C6 -80.9(7) . . . . ?
PT1 N4 C3 C6 93.4(6) . . . . ?
C12 N4 C3 C5 43.9(8) . . . . ?
PT1 N4 C3 C5 -141.9(5) . . . . ?
N9 N1 C8 C2 0.7(7) . . . . ?
PT1 N1 C8 C2 178.6(4) . . . . ?
N9 N1 C8 C12 -176.8(6) . . . . ?
PT1 N1 C8 C12 1.1(7) . . . . ?
C10 C2 C8 N1 -0.2(7) . . . . ?
C10 C2 C8 C12 176.3(7) . . . . ?
N1 N9 C10 C2 0.7(9) . . . . ?
C8 C2 C10 N9 -0.3(8) . . . . ?
C3 N4 C12 C8 176.9(5) . . . . ?
PT1 N4 C12 C8 2.1(7) . . . . ?
N1 C8 C12 N4 -2.1(8) . . . . ?
C2 C8 C12 N4 -178.5(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_PILATUS1382
_database_code_depnum_ccdc_archive 'CCDC 2505190'
loop_
_audit_author_name
_audit_author_address
'Soichiro Kawamorita'
;The University of Osaka
Japan
;
_audit_update_record             
;
2025-11-22 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_PILATUS1382         
;
PROBLEM: Short Intra XH3 .. XHn     H6A      ..H6C      .       1.27 Ang.
RESPONSE: Short H...H contacts of 1.27 \%A are observed between the methyl groups on the coordinated N atoms. In cis-PtL~2~ complexes, such close approaches of hydrogen atoms are structurally inevitable due to the constrained chelate geometry and steric congestion around Pt(II). These contacts are not indicative of errors in the model and do not influence the refined structural parameters.
;
_vrf_PLAT413_PILATUS1382         
;
PROBLEM: Short Inter XH3 .. XHn     H6A      ..H6C      .       1.73 Ang.
RESPONSE: Short H...H contacts of 1.73 \%A are observed between the methyl groups on the coordinated N atoms. In cis-PtL~2~ complexes, such close approaches of hydrogen atoms are structurally inevitable due to the constrained chelate geometry and steric congestion around Pt(II). These contacts are not indicative of errors in the model and do not influence the refined structural parameters.
;
# Added during the CSD deposition process: Saturday 22 November 2025 09:58 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C10 H12 N4 Pt'
_chemical_formula_moiety         'C10 H12 N4 Pt'
_chemical_formula_weight         383.32
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   19.7680
_cell_length_b                   8.6510
_cell_length_c                   3.2781
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.3430
_cell_angle_gamma                90.0000
_cell_volume                     560.1289
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1216
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356.00
_exptl_absorpt_coefficient_mu    12.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  0.883

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            2801
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.889
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       3
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1238
_reflns_number_gt                1238
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    0.961

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1148
_refine_ls_number_restraints     26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1238
_refine_ls_number_parameters     61
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.79
_refine_diff_density_min         -3.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.5274(5) 0.500000 0.0131(3) Uani 1 2 d S T P . .
N2 N 0.4300(9) 0.360(2) 0.456(5) 0.018(2) Uani 1 1 d D . . . .
N3 N 0.4025(9) 0.8137(18) 0.456(4) 0.024(4) Uani 1 1 d D . . . .
N10 N 0.4167(9) 0.6547(19) 0.455(6) 0.018(2) Uani 1 1 d D . . . .
C4 C 0.3639(9) 0.4090(19) 0.410(5) 0.018(2) Uani 1 1 d D . . . .
H4 H 0.327089 0.338923 0.380094 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3551(9) 0.5682(14) 0.411(5) 0.018(2) Uani 1 1 d D . . . .
C6 C 0.4425(12) 0.192(2) 0.469(7) 0.023(4) Uani 1 1 d . . . . .
H6A H 0.475214 0.164032 0.264404 0.028 Uiso 1 1 calc R U . . .
H6B H 0.399881 0.136485 0.410204 0.028 Uiso 0.5 1 calc R U P . .
H6C H 0.460603 0.162579 0.740973 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3309(9) 0.824(2) 0.407(5) 0.027(4) Uani 1 1 d D . . . .
H8 H 0.306387 0.918250 0.396794 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3004(10) 0.6741(19) 0.377(6) 0.027(5) Uani 1 1 d D . . . .
H9 H 0.253560 0.650685 0.341828 0.033 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N10 1.981(18) 2_656 ?
PT1 N10 1.981(18) . ?
PT1 N2 2.00(2) . ?
PT1 N2 2.00(2) 2_656 ?
N2 C4 1.375(17) . ?
N2 C6 1.48(3) . ?
N3 N10 1.404(18) . ?
N3 C8 1.420(18) . ?
N10 C5 1.43(2) . ?
C4 C5 1.388(18) . ?
C4 H4 0.9500 . ?
C5 C9 1.418(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.431(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?

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
N10 PT1 N10 112.5(10) 2_656 . ?
N10 PT1 N2 167.6(7) 2_656 . ?
N10 PT1 N2 80.0(7) . . ?
N10 PT1 N2 80.0(7) 2_656 2_656 ?
N10 PT1 N2 167.6(7) . 2_656 ?
N2 PT1 N2 87.6(9) . 2_656 ?
C4 N2 C6 117.4(19) . . ?
C4 N2 PT1 116.0(14) . . ?
C6 N2 PT1 126.6(14) . . ?
N10 N3 C8 105.0(16) . . ?
N3 N10 C5 110.0(15) . . ?
N3 N10 PT1 135.3(14) . . ?
C5 N10 PT1 114.7(11) . . ?
N2 C4 C5 115.0(18) . . ?
N2 C4 H4 122.5 . . ?
C5 C4 H4 122.5 . . ?
C4 C5 C9 137.4(19) . . ?
C4 C5 N10 114.3(14) . . ?
C9 C5 N10 108.2(14) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C8 C9 111.6(16) . . ?
N3 C8 H8 124.2 . . ?
C9 C8 H8 124.2 . . ?
C5 C9 C8 105.1(15) . . ?
C5 C9 H9 127.4 . . ?
C8 C9 H9 127.4 . . ?

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
C8 N3 N10 C5 -0.4(16) . . . . ?
C8 N3 N10 PT1 179.4(14) . . . . ?
C6 N2 C4 C5 178.3(17) . . . . ?
PT1 N2 C4 C5 -1.5(17) . . . . ?
N2 C4 C5 C9 -179.8(18) . . . . ?
N2 C4 C5 N10 1(2) . . . . ?
N3 N10 C5 C4 -179.6(13) . . . . ?
PT1 N10 C5 C4 0.5(18) . . . . ?
N3 N10 C5 C9 1(2) . . . . ?
PT1 N10 C5 C9 -179.2(12) . . . . ?
N10 N3 C8 C9 -0.1(13) . . . . ?
C4 C5 C9 C8 179.7(17) . . . . ?
N10 C5 C9 C8 -0.7(17) . . . . ?
N3 C8 C9 C5 0.5(14) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
