# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_me-me_meoh
_database_code_depnum_ccdc_archive 'CCDC 2237007'
loop_
_audit_author_name
_audit_author_address
'Kono Sasaki '
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H22 N10 Pt2), 0.5(C2 H8 O2)'
_chemical_formula_sum            'C13 H15 N5 O Pt'
_chemical_formula_weight         452.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt N5 C13 O H15'
_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'
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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   11.4912(6)
_cell_length_b                   18.9552(8)
_cell_length_c                   6.5717(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1431.43(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.7810
_cell_measurement_theta_min      3.9020
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    18.372
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -4 0.0937
7 4 0 0.0241
-1 2 4 0.0436
-7 -4 1 0.0255
7 -1 0 0.0165
0 -5 4 0.0477
-7 1 0 0.0202
2 12 0 0.0202
6 -1 -3 0.0652
2 12 -1 0.0154
-6 0 3 0.0409
-1 -12 0 0.0150

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.2082 -1.7119 -4.1709 0.3122 0.6562 0.6870
7.0255 4.0944 -0.0004 -0.2623 -0.5476 0.7946
-0.7715 1.9776 4.1902 -0.3302 -0.6937 -0.6401
-7.0209 -3.7427 0.6028 0.2105 0.4388 -0.8736
7.4098 -1.0803 -0.2827 0.1662 -0.5646 0.8084
-0.3789 -4.6925 3.9437 0.2166 -0.7288 -0.6495
-7.4095 1.3397 0.0680 -0.1785 0.6060 -0.7752
2.0790 11.8060 -0.0675 -0.9222 -0.0730 0.3799
5.8630 -0.8386 -2.6244 0.2247 -0.0047 0.9744
1.9977 11.7380 -0.5616 -0.8980 0.0242 0.4392
-5.9018 -0.3101 2.6099 -0.1326 0.0022 -0.9912
-1.3478 -12.0716 0.2640 0.9425 -0.0252 -0.3334

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4024
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.072
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 115.00   0.50    3.18    --   46.37  72.00 -37.00  160
  2  ω    -85.00 -54.00   0.50    2.74    --  -84.50  50.00 169.00   62
  3  ω     51.00  87.00   0.50    2.74    --  108.56-116.00 -50.00   72
  4  ω     88.00 142.00   0.50    2.74    --  108.56  72.00 -37.00  108
  5  ω   -117.00 -77.00   0.50    3.18    --  -46.37-125.00 150.00   80
  6  ω     79.00 115.00   0.50    3.18    --   46.37 125.00 150.00   72
  7  ω    -54.00 -17.00   0.50    2.74    --  -84.50  37.00 -30.00   74
  8  ω     35.00  66.00   0.50    2.74    --  108.56 -37.00 -30.00   62
  9  ω     37.00  62.00   0.50    2.74    --  108.56 -37.00  90.00   50
 10  ω     36.00  63.00   0.50    2.74    --  108.56 -37.00 -90.00   54
 11  ω     43.00  75.00   0.50    2.74    --  108.56 -19.00-180.00   64
 12  ω     36.00  61.00   0.50    2.74    --  108.56 -37.00-180.00   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      0.0092717000
_diffrn_orient_matrix_UB_12      -0.0799675000
_diffrn_orient_matrix_UB_13      -0.0393447000
_diffrn_orient_matrix_UB_21      -0.0821683000
_diffrn_orient_matrix_UB_22      0.0072371000
_diffrn_orient_matrix_UB_23      -0.1840951000
_diffrn_orient_matrix_UB_31      0.1056500000
_diffrn_orient_matrix_UB_32      0.0127740000
_diffrn_orient_matrix_UB_33      -0.1393468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                1216
_reflns_number_total             1457
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.670
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.021
_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)+(0.1143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1449
_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. Restrained distances
 H1-N1
 1.95 with sigma of 0.02
3. Others
 Fixed Sof: H12B(0.5) H12C(0.5) H1(0.5) H6B(0.5) H6C(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5)
4.a Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C3(H3), C10(H10), C4(H4)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_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 0.37574(4) 0.75591(2) 0.750000 0.0294(3) Uani 1 2 d S T P . .
N3 N 0.5189(7) 0.6899(5) 0.750000 0.034(2) Uani 1 2 d S T P . .
C8 C 0.4977(10) 0.6212(7) 0.750000 0.034(2) Uani 1 2 d S T P . .
N4 N 0.3782(7) 0.6070(5) 0.750000 0.0312(19) Uani 1 2 d S T P . .
N5 N 0.1944(8) 0.6288(6) 0.750000 0.038(2) Uani 1 2 d S T P . .
C7 C 0.5815(10) 0.5684(7) 0.750000 0.038(2) Uani 1 2 d S T P . .
H7 H 0.560647 0.519913 0.750000 0.045 Uiso 1 2 calc R U P . .
C12 C 0.0830(11) 0.6657(7) 0.750000 0.044(3) Uani 1 2 d S T P . .
H12A H 0.019522 0.631204 0.750000 0.066 Uiso 0.5 1 calc R U P A -1
H12B H 0.077360 0.695364 0.871759 0.066 Uiso 0.5 1 calc R U P A -1
H12C H 0.077360 0.695364 0.628241 0.066 Uiso 0.5 1 calc R U P A -1
N1 N 0.1540(9) 0.8480(6) 0.750000 0.044(3) Uani 1 2 d DS T P . .
C11 C 0.2085(10) 0.5562(7) 0.750000 0.048(3) Uani 1 2 d S T P . .
H11 H 0.146820 0.522890 0.750000 0.057 Uiso 1 2 calc R U P . .
C3 C 0.6347(8) 0.7094(7) 0.750000 0.036(2) Uani 1 2 d S T P . .
H3 H 0.654325 0.758090 0.750000 0.043 Uiso 1 2 calc R U P . .
C9 C 0.3002(9) 0.6606(6) 0.750000 0.029(2) Uani 1 2 d S T P . .
C1 C 0.2346(10) 0.8127(6) 0.750000 0.036(2) Uani 1 2 d S T P . .
N2 N 0.5267(9) 0.8944(6) 0.750000 0.044(2) Uani 1 2 d S T P . .
O1 O -0.0610(8) 0.9129(6) 0.750000 0.103(4) Uani 1 2 d S T P . .
H1 H 0.006515 0.899310 0.779444 0.155 Uiso 0.5 1 calc DR U P . .
C2 C 0.4680(10) 0.8462(6) 0.750000 0.033(2) Uani 1 2 d S T P . .
C5 C 0.6972(10) 0.5897(6) 0.750000 0.038(2) Uani 1 2 d S T P . .
C10 C 0.3219(10) 0.5400(7) 0.750000 0.045(3) Uani 1 2 d S T P . .
H10 H 0.356613 0.494481 0.750000 0.054 Uiso 1 2 calc R U P . .
C6 C 0.7932(10) 0.5364(7) 0.750000 0.049(3) Uani 1 2 d S T P . .
H6A H 0.759889 0.488795 0.750000 0.073 Uiso 0.5 1 calc R U P B -1
H6B H 0.841313 0.542733 0.628241 0.073 Uiso 0.5 1 calc R U P B -1
H6C H 0.841313 0.542733 0.871759 0.073 Uiso 0.5 1 calc R U P B -1
C4 C 0.7201(9) 0.6612(7) 0.750000 0.042(3) Uani 1 2 d S T P . .
H4 H 0.798720 0.676760 0.750000 0.050 Uiso 1 2 calc R U P . .
C13 C -0.1348(12) 0.8563(10) 0.750000 0.066(4) Uani 1 2 d S T P . .
H13A H -0.143242 0.838343 0.610922 0.100 Uiso 0.5 1 calc R U P C -1
H13B H -0.211121 0.870898 0.801699 0.100 Uiso 0.5 1 calc R U P C -1
H13C H -0.103081 0.819081 0.837379 0.100 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 2.067(9) . ?
Pt1 C9 2.005(10) . ?
Pt1 C1 1.946(11) . ?
Pt1 C2 2.013(10) . ?
N3 C8 1.325(15) . ?
N3 C3 1.381(12) . ?
C8 N4 1.399(13) . ?
C8 C7 1.388(16) . ?
N4 C9 1.354(14) . ?
N4 C10 1.427(15) . ?
N5 C12 1.459(15) . ?
N5 C11 1.385(17) . ?
N5 C9 1.357(13) . ?
C7 C5 1.389(16) . ?
N1 C1 1.144(14) . ?
C11 C10 1.338(17) . ?
C3 C4 1.340(15) . ?
N2 C2 1.135(14) . ?
O1 C13 1.367(18) . ?
C5 C6 1.496(16) . ?
C5 C4 1.382(17) . ?

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
C9 Pt1 N3 78.4(4) . . ?
C9 Pt1 C2 173.9(4) . . ?
C1 Pt1 N3 176.3(4) . . ?
C1 Pt1 C9 97.9(4) . . ?
C1 Pt1 C2 88.2(5) . . ?
C2 Pt1 N3 95.5(4) . . ?
C8 N3 Pt1 116.7(7) . . ?
C8 N3 C3 116.1(10) . . ?
C3 N3 Pt1 127.2(8) . . ?
N3 C8 N4 111.6(10) . . ?
N3 C8 C7 125.5(10) . . ?
C7 C8 N4 122.8(11) . . ?
C8 N4 C10 128.0(10) . . ?
C9 N4 C8 120.4(10) . . ?
C9 N4 C10 111.6(8) . . ?
C11 N5 C12 125.4(10) . . ?
C9 N5 C12 125.0(11) . . ?
C9 N5 C11 109.6(9) . . ?
C8 C7 C5 117.0(11) . . ?
C10 C11 N5 110.1(11) . . ?
C4 C3 N3 121.5(11) . . ?
N4 C9 Pt1 112.9(7) . . ?
N4 C9 N5 105.1(9) . . ?
N5 C9 Pt1 142.0(9) . . ?
N1 C1 Pt1 177.7(11) . . ?
N2 C2 Pt1 175.4(11) . . ?
C7 C5 C6 120.7(11) . . ?
C4 C5 C7 117.8(10) . . ?
C4 C5 C6 121.5(10) . . ?
C11 C10 N4 103.7(11) . . ?
C3 C4 C5 121.9(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.661

# start Validation Reply Form
_vrf_PLAT971_me-me_meoh          
;
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From Pt1             4.71 eA-3  
RESPONSE: The residue of electron density is due to the d-electrons,
which are often observed around Pt atoms with the large electron number
(76 e for Pt2+).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_211026_pt-tbu
_database_code_depnum_ccdc_archive 'CCDC 2237010'
loop_
_audit_author_name
_audit_author_address
'Kono Sasaki '
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H17 N5 Pt'
_chemical_formula_sum            'C15 H17 N5 Pt'
_chemical_formula_weight         462.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C N O H'
_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'
N N 0.0311 0.0180 '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                   6.9511(2)
_cell_length_b                   9.3228(3)
_cell_length_c                   11.6052(4)
_cell_angle_alpha                88.898(3)
_cell_angle_beta                 84.088(3)
_cell_angle_gamma                87.195(2)
_cell_volume                     747.09(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.8020
_cell_measurement_theta_min      3.8490
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    17.568
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 -1 0.0266
4 1 -1 0.0418
-4 -1 1 0.0399
-2 0 -7 0.0250
1 2 7 0.0248
-1 6 1 0.0217
0 1 7 0.0229
1 -6 1 0.0057
-1 0 -8 0.0328

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.8382 5.8467 -0.8642 -0.0015 -0.0089 1.0000
4.3143 1.2129 -1.1085 -0.0263 -0.9996 -0.0090
-4.3493 -0.9335 1.0662 0.0262 0.9981 0.0565
-1.5748 -0.2699 -7.2919 0.9867 0.0773 0.1432
1.3847 1.6127 7.1418 -0.9933 -0.0781 0.0856
-0.6969 5.8448 1.2013 -0.2693 0.0367 0.9624
0.4975 1.2822 7.3914 -0.9887 0.1304 0.0741
0.8785 -5.8401 0.7957 0.0087 -0.0024 -1.0000
-0.7164 0.2271 -7.5078 0.9748 -0.1283 0.1826

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.084
_diffrn_reflns_theta_min         3.830
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -91.00   0.50    0.13    --  -45.75-121.00 122.00   52
  2  ω    -71.00 -45.00   0.50    0.13    --  -45.75 121.00-154.00   52
  3  ω   -108.00 -50.00   0.50    0.13    --  -45.75 151.00   5.00  116
  4  ω   -104.00 -79.00   0.50    0.13    --  -45.75-151.00 -37.00   50
  5  ω     77.00 113.00   0.50    0.13    --   45.75 121.00-154.00   72
  6  ω     87.00 112.00   0.50    0.13    --   45.75 151.00   5.00   50
  7  ω     45.00  72.00   0.50    0.13    --   45.75-121.00 122.00   54
  8  ω   -103.00 -78.00   0.50    0.12    --  -84.50 151.00   5.00   50
  9  ω   -118.00 -84.00   0.50    0.12    --  -84.50-151.00 -37.00   68
 10  ω    -86.00 -61.00   0.50    0.12    --  -84.50 121.00-154.00   50
 11  ω     84.00 126.00   0.50    0.12    --  107.31-151.00 -37.00   84
 12  ω     36.00  61.00   0.50    0.12    --  107.31-151.00 -37.00   50
 13  ω     70.00 108.00   0.50    0.12    --  107.31-121.00 122.00   76
 14  ω    101.00 126.00   0.50    0.12    --  107.31 121.00-154.00   50
 15  ω     87.00 112.00   0.50    0.12    --  107.31 151.00   5.00   50
 16  ω   -118.00 -70.00   0.50    0.13    --  -45.75-125.00  90.00   96
 17  ω     23.00  94.00   0.50    0.13    --   45.75  77.00 -90.00  142
 18  ω     66.00  91.00   0.50    0.13    --   45.75-151.00 -37.00   50
 19  ω     74.00 118.00   0.50    0.13    --   45.75 125.00-180.00   88
 20  ω    -27.00  61.00   0.50    0.13    --   45.75 -37.00 120.00  176
 21  ω   -155.00 -71.00   0.50    0.12    --  -84.50 -45.00-180.00  168
 22  ω     36.00  68.00   0.50    0.12    --  107.31 -61.00 -90.00   64
 23  ω     33.00  63.00   0.50    0.12    --  107.31 -30.00 -90.00   60
 24  ω     36.00  65.00   0.50    0.12    --  107.31 -30.00-120.00   58
 25  ω     35.00  66.00   0.50    0.12    --  107.31 -45.00  60.00   62
 26  ω     38.00 117.00   0.50    0.12    --  107.31-125.00-150.00  158
 27  ω     64.00  98.00   0.50    0.12    --  107.31 -94.00  90.00   68
 28  ω     72.00 178.00   0.50    0.12    --  107.31 125.00 150.00  212
 29  ω     34.00  66.00   0.50    0.12    --  107.31 -30.00-180.00   64
 30  ω     35.00  66.00   0.50    0.12    --  107.31 -30.00-150.00   62
 31  ω     35.00  62.00   0.50    0.12    --  107.31 -30.00  60.00   54
 32  ω     39.00  65.00   0.50    0.12    --  107.31 -30.00 -60.00   52
 33  ω     38.00  71.00   0.50    0.12    --  107.31 -45.00 150.00   66
 34  ω     35.00  71.00   0.50    0.12    --  107.31 -15.00 -90.00   72
 35  ω     80.00 122.00   0.50    0.12    --  107.31 -15.00 -90.00   84
 36  ω     67.00 107.00   0.50    0.12    --  107.31 -94.00 -60.00   80
 37  ω     39.00  65.00   0.50    0.12    --  107.31 -45.00  30.00   52
 38  ω     52.00  78.00   0.50    0.12    --  107.31 -94.00-120.00   52
 39  ω     48.00  90.00   0.50    0.12    --  107.31 -94.00   0.00   84
 40  ω     33.00  58.00   0.50    0.12    --  107.31 -30.00  90.00   50
 41  ω     52.00  77.00   0.50    0.12    --  107.31 -45.00-150.00   50
 42  ω     39.00  65.00   0.50    0.12    --  107.31 -30.00   0.00   52
 43  ω     36.00  63.00   0.50    0.12    --  107.31 -45.00  90.00   54
;
_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      -0.0321892000
_diffrn_orient_matrix_UB_12      -0.0237095000
_diffrn_orient_matrix_UB_13      -0.1274818000
_diffrn_orient_matrix_UB_21      -0.2146976000
_diffrn_orient_matrix_UB_22      -0.0268758000
_diffrn_orient_matrix_UB_23      0.0367568000
_diffrn_orient_matrix_UB_31      -0.0512343000
_diffrn_orient_matrix_UB_32      0.1615344000
_diffrn_orient_matrix_UB_33      -0.0145499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2812
_reflns_number_total             2897
_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 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.485
_refine_diff_density_min         -3.357
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.129
_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)+(0.0889P)²+1.1151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1240
_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
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C10(H10), C11(H11), C3(H3)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.70860(3) 0.49999(2) 0.56550(2) 0.02509(16) Uani 1 1 d . . . . .
N3 N 0.7914(9) 0.6216(7) 0.4217(5) 0.0244(12) Uani 1 1 d . . . . .
N4 N 0.7115(9) 0.8055(6) 0.5487(5) 0.0273(12) Uani 1 1 d . . . . .
N2 N 0.8023(14) 0.2198(8) 0.4212(7) 0.0393(18) Uani 1 1 d . . . . .
N5 N 0.6201(10) 0.7806(7) 0.7296(6) 0.0299(13) Uani 1 1 d . . . . .
N1 N 0.5937(11) 0.2935(7) 0.7725(6) 0.0385(15) Uani 1 1 d . . . . .
C1 C 0.6362(12) 0.3769(9) 0.6985(7) 0.0299(16) Uani 1 1 d . . . . .
C8 C 0.7806(12) 0.7664(8) 0.4359(7) 0.0279(15) Uani 1 1 d . . . . .
C7 C 0.8350(10) 0.8644(7) 0.3495(6) 0.0288(14) Uani 1 1 d . . . . .
H7 H 0.825576 0.964465 0.364537 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9124(11) 0.6662(8) 0.2240(6) 0.0316(15) Uani 1 1 d . . . . .
H4 H 0.952794 0.628658 0.149449 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7658(13) 0.3182(9) 0.4766(7) 0.0321(17) Uani 1 1 d . . . . .
C9 C 0.6702(11) 0.7039(8) 0.6331(6) 0.0270(15) Uani 1 1 d . . . . .
C5 C 0.9035(11) 0.8147(8) 0.2409(6) 0.0305(14) Uani 1 1 d . . . . .
C13 C 0.7450(13) 0.6314(9) 0.8843(7) 0.0400(17) Uani 1 1 d . . . . .
H13A H 0.765964 0.547862 0.833753 0.060 Uiso 1 1 calc R U . . .
H13B H 0.720396 0.598910 0.965015 0.060 Uiso 1 1 calc R U . . .
H13C H 0.860377 0.688560 0.875567 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5717(12) 0.7227(8) 0.8509(6) 0.0335(15) Uani 1 1 d . . . . .
C10 C 0.6837(11) 0.9434(7) 0.5913(6) 0.0324(15) Uani 1 1 d . . . . .
H10 H 0.702144 1.030836 0.549153 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6254(12) 0.9279(8) 0.7041(7) 0.0341(15) Uani 1 1 d . . . . .
H11 H 0.593327 1.003420 0.757448 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8624(10) 0.5744(8) 0.3158(6) 0.0296(14) Uani 1 1 d . . . . .
H3 H 0.878647 0.473847 0.303867 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9734(13) 0.9145(9) 0.1440(7) 0.0392(17) Uani 1 1 d . . . . .
H6A H 0.950099 1.014180 0.169146 0.059 Uiso 1 1 calc R U . . .
H6B H 0.903324 0.899126 0.076564 0.059 Uiso 1 1 calc R U . . .
H6C H 1.112377 0.895355 0.123137 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3868(13) 0.6404(9) 0.8533(7) 0.0411(18) Uani 1 1 d . . . . .
H14A H 0.286032 0.701309 0.820985 0.062 Uiso 1 1 calc R U . . .
H14B H 0.342999 0.613622 0.933409 0.062 Uiso 1 1 calc R U . . .
H14C H 0.412740 0.553514 0.806957 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5340(14) 0.8483(9) 0.9342(7) 0.0425(19) Uani 1 1 d . . . . .
H15A H 0.652290 0.901306 0.934620 0.064 Uiso 1 1 calc R U . . .
H15B H 0.495516 0.811560 1.012463 0.064 Uiso 1 1 calc R U . . .
H15C H 0.430139 0.912580 0.909039 0.064 Uiso 1 1 calc R 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
Pt1 N3 2.048(6) . ?
Pt1 C1 1.944(8) . ?
Pt1 C2 2.003(8) . ?
Pt1 C9 2.065(7) . ?
N3 C8 1.361(10) . ?
N3 C3 1.350(9) . ?
N4 C8 1.396(10) . ?
N4 C9 1.368(9) . ?
N4 C10 1.383(9) . ?
N2 C2 1.134(12) . ?
N5 C9 1.346(10) . ?
N5 C12 1.509(9) . ?
N5 C11 1.401(10) . ?
N1 C1 1.172(11) . ?
C8 C7 1.380(11) . ?
C7 C5 1.381(11) . ?
C4 C5 1.400(11) . ?
C4 C3 1.380(10) . ?
C5 C6 1.502(10) . ?
C13 C12 1.519(11) . ?
C12 C14 1.526(11) . ?
C12 C15 1.529(10) . ?
C10 C11 1.337(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
N3 Pt1 C9 79.4(3) . . ?
C1 Pt1 N3 177.3(2) . . ?
C1 Pt1 C2 86.1(3) . . ?
C1 Pt1 C9 103.1(3) . . ?
C2 Pt1 N3 91.3(3) . . ?
C2 Pt1 C9 170.6(3) . . ?
C8 N3 Pt1 116.1(5) . . ?
C3 N3 Pt1 127.5(5) . . ?
C3 N3 C8 116.3(6) . . ?
C9 N4 C8 121.1(6) . . ?
C9 N4 C10 111.9(6) . . ?
C10 N4 C8 126.9(6) . . ?
C9 N5 C12 127.0(6) . . ?
C9 N5 C11 110.4(6) . . ?
C11 N5 C12 122.6(6) . . ?
N1 C1 Pt1 174.6(7) . . ?
N3 C8 N4 112.6(6) . . ?
N3 C8 C7 124.1(7) . . ?
C7 C8 N4 123.3(7) . . ?
C8 C7 C5 118.9(7) . . ?
C3 C4 C5 120.0(7) . . ?
N2 C2 Pt1 176.1(8) . . ?
N4 C9 Pt1 110.7(5) . . ?
N5 C9 Pt1 145.1(6) . . ?
N5 C9 N4 104.1(6) . . ?
C7 C5 C4 117.8(6) . . ?
C7 C5 C6 121.9(7) . . ?
C4 C5 C6 120.2(7) . . ?
N5 C12 C13 108.2(6) . . ?
N5 C12 C14 108.3(6) . . ?
N5 C12 C15 109.1(6) . . ?
C13 C12 C14 113.6(7) . . ?
C13 C12 C15 109.0(7) . . ?
C14 C12 C15 108.5(7) . . ?
C11 C10 N4 105.7(6) . . ?
C10 C11 N5 107.9(6) . . ?
N3 C3 C4 122.8(7) . . ?

_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 2.467
_oxdiff_exptl_absorpt_empirical_full_min 0.509

# start Validation Reply Form
_vrf_PLAT971_211026_pt-tbu       
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Pt1             3.74 eA-3  
RESPONSE: The residue of electron density is due to the d-electrons,
which are often observed around Pt atoms with the large electron number
(76 e for Pt2+).
;
_vrf_PLAT972_211026_pt-tbu       
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From Pt1            -3.19 eA-3  
RESPONSE: The residue of electron density is due to the d-electrons,
which are often observed around Pt atoms with the large electron number
(76 e for Pt2+).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_20201005-iprimmepy_et2o
_database_code_depnum_ccdc_archive 'CCDC 2237009'
loop_
_audit_author_name
_audit_author_address
'Kono Sasaki '
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H15 N5 Pt'
_chemical_formula_sum            'C14 H15 N5 Pt'
_chemical_formula_weight         448.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt O C N H'
_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'
N N 0.0311 0.0180 '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                   7.0539(2)
_cell_length_b                   9.1957(2)
_cell_length_c                   11.0803(2)
_cell_angle_alpha                89.036(2)
_cell_angle_beta                 86.526(2)
_cell_angle_gamma                89.720(2)
_cell_volume                     717.30(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.4910
_cell_measurement_theta_min      3.9770
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    18.272
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 0 0.0272
-1 6 0 0.0137
4 1 0 0.0358
0 -6 0 0.0180
-4 0 2 0.0255
0 4 -5 0.0212
0 -4 5 0.0157
-4 2 1 0.0229
0 -1 -7 0.0250
4 -2 0 0.0286
0 2 7 0.0078

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.5569 -0.4614 0.0283 -0.0524 -0.4075 0.9117
-1.0309 5.8077 0.1781 0.1101 0.8298 0.5472
4.4793 1.2067 -0.0060 0.0671 0.5180 -0.8527
-0.1765 -5.9656 -0.1716 -0.1247 -0.9433 -0.3076
-4.2174 0.1603 2.3883 0.2861 -0.3332 0.8984
0.0896 4.0774 -5.1514 -0.6397 0.7496 0.1701
0.1948 -4.1571 5.0764 0.6311 -0.7396 -0.2339
-4.2305 2.1093 0.6102 0.0739 0.0071 0.9972
0.0797 -1.4399 -6.9860 -0.9839 -0.0775 -0.1608
4.3225 -1.9404 0.4464 0.0752 0.0047 -0.9972
-0.4788 1.6019 6.8593 0.9649 0.0761 0.2511

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.086
_diffrn_reflns_theta_min         3.998
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -85.00   0.50    0.87    --  -46.37-144.00 -35.00   50
  2  ω   -123.00 -75.00   0.50    0.64    --  -84.50-144.00 -35.00   96
  3  ω   -102.00 -60.00   0.50    0.64    --  -84.50 -82.00  -4.70   84
  4  ω    -79.00 -53.00   0.50    0.64    --  -76.00 -74.00  11.34   52
  5  ω    -71.00 -32.00   0.50    0.87    --  -46.37 -19.00  60.00   78
  6  ω    -87.00 -62.00   0.50    0.64    --  -84.00 -72.00 121.11   50
  7  ω    -91.00 -58.00   0.50    0.64    --  -80.00 -74.00 164.16   66
  8  ω    -89.00 -64.00   0.50    0.64    --  -84.50 -68.00  94.82   50
  9  ω    -92.00 -61.00   0.50    0.64    --  -84.50 -77.00 150.00   62
 10  ω   -104.00 -78.00   0.50    0.87    --  -46.37-126.00 133.00   52
 11  ω   -101.00 -59.00   0.50    0.64    --  -84.50 -81.00  84.74   84
 12  ω    -99.00 -73.00   0.50    0.87    --  -46.37 -19.00  60.00   52
 13  ω    -92.00 -45.00   0.50    0.87    --  -64.00 -70.00 -19.02   94
 14  ω    -81.00 -51.00   0.50    0.64    --  -72.00 -69.00 -70.24   60
 15  ω    -81.00 -56.00   0.50    0.64    --  -68.00 -62.00-117.17   50
 16  ω    -87.00 -62.00   0.50    0.64    --  -84.50 -73.00 -74.80   50
 17  ω    -92.00 -61.00   0.50    0.64    --  -84.50 -77.00-137.68   62
 18  ω    -92.00 -61.00   0.50    0.64    --  -84.50 -77.00-180.00   62
 19  ω    -86.00 -61.00   0.50    0.64    --  -84.50 -75.00-129.18   50
 20  ω    -96.00 -63.00   0.50    0.64    --  -84.50 -77.00-150.00   66
 21  ω   -109.00 -62.00   0.50    0.64    --  -84.50 -75.00-113.72   94
 22  ω    -98.00 -65.00   0.50    0.64    --  -84.50 -71.00  -6.71   66
 23  ω    -91.00 -62.00   0.50    0.64    --  -84.50 -74.00  13.29   58
 24  ω    -96.00 -61.00   0.50    0.64    --  -84.50 -77.00  60.00   70
 25  ω   -138.00-113.00   0.50    0.64    --  -84.50-126.00 133.00   50
 26  ω   -149.00-123.00   0.50    0.64    --  -84.50 -82.00  -4.70   52
 27  ω   -157.00-114.00   0.50    0.64    --  -84.50 -75.00-113.72   86
 28  ω   -149.00-109.00   0.50    0.64    --  -84.50 -77.00-137.68   80
 29  ω     -9.00  22.00   0.50    0.87    --   24.00  98.00 -73.61   62
 30  ω     33.00  66.00   0.50    0.87    --   46.37  57.00 -60.00   66
 31  ω     75.00 116.00   0.50    0.87    --   46.37  57.00 -60.00   82
 32  ω    112.00 153.00   0.50    0.64    --   80.00  72.00 -25.60   82
 33  ω    151.00 176.00   0.50    0.64    --  108.56  57.00   0.00   50
 34  ω    133.00 165.00   0.50    0.64    --  108.56 125.00   0.00   64
 35  ω    123.00 176.00   0.50    0.64    --  108.56  77.00  60.00  106
 36  ω    136.00 162.00   0.50    0.64    --  108.56  77.00  90.00   52
 37  ω    130.00 156.00   0.50    0.64    --  108.56  37.00 150.00   52
 38  ω    100.00 125.00   0.50    0.87    --   68.00  77.00  53.27   50
 39  ω    112.00 138.00   0.50    0.64    --   88.00  75.00 -35.49   52
 40  ω    114.00 177.00   0.50    0.64    --  108.56  77.00   0.00  126
 41  ω     97.00 145.00   0.50    0.64    --  108.56  37.00 -60.00   96
 42  ω     93.00 145.00   0.50    0.64    --  108.56  57.00   0.00  104
 43  ω     81.00 106.00   0.50    0.87    --   46.37 144.00  18.00   50
 44  ω     58.00  83.00   0.50    0.64    --   80.00  72.00 -25.60   50
 45  ω     66.00 111.00   0.50    0.64    --   88.00  75.00 -35.49   90
 46  ω     87.00 153.00   0.50    0.64    --  108.56  77.00 -90.00  132
 47  ω     91.00 118.00   0.50    0.64    --  108.56 144.00  18.00   54
 48  ω     72.00 157.00   0.50    0.64    --  108.56 125.00 -90.00  170
 49  ω     87.00 112.00   0.50    0.87    --   56.00  72.00-174.08   50
 50  ω     70.00  95.00   0.50    0.87    --   46.37 126.00-150.00   50
 51  ω     42.00  68.00   0.50    0.87    --   64.00  74.00-133.54   52
 52  ω     79.00 104.00   0.50    0.64    --  108.56 126.00-150.00   50
 53  ω     91.00 178.00   0.50    0.64    --  108.56  77.00-120.00  174
 54  ω     86.00 144.00   0.50    0.64    --  108.56  77.00-150.00  116
 55  ω     91.00 178.00   0.50    0.64    --  108.56  77.00-180.00  174
 56  ω     71.00 120.00   0.50    0.64    --  108.56 125.00   0.00   98
 57  ω     86.00 119.00   0.50    0.64    --  108.56  77.00  60.00   66
 58  ω     98.00 156.00   0.50    0.64    --  108.56  37.00 120.00  116
 59  ω     99.00 176.00   0.50    0.64    --  108.56  57.00 150.00  154
 60  ω     97.00 123.00   0.50    0.64    --  108.56  37.00 150.00   52
 61  ω     85.00 117.00   0.50    0.64    --  108.56  77.00  90.00   64
 62  ω     78.00 104.00   0.50    0.87    --   46.37  57.00 150.00   52
 63  ω     34.00  65.00   0.50    0.87    --   46.37  57.00 150.00   62
 64  ω     39.00  74.00   0.50    0.87    --   46.37  37.00 120.00   70
 65  ω     37.00  71.00   0.50    0.87    --   60.00  79.00 109.65   68
 66  ω     40.00  69.00   0.50    0.87    --   64.00  77.00  72.60   58
 67  ω     45.00  71.00   0.50    0.87    --   68.00  77.00  53.27   52
 68  ω     27.00  52.00   0.50    0.87    --   52.00  80.00  34.81   50
 69  ω     33.00  59.00   0.50    0.87    --   56.00  79.00  50.63   52
 70  ω     23.00  48.00   0.50    0.87    --   46.37  77.00   0.00   50
 71  ω     38.00  64.00   0.50    0.87    --   60.00  76.00 -28.22   52
 72  ω     37.00  63.00   0.50    0.87    --   60.00  78.00 -57.51   52
 73  ω     34.00  84.00   0.50    0.87    --   56.00  77.00 -86.14  100
 74  ω     34.00  65.00   0.50    0.87    --   56.00  72.00-174.08   62
 75  ω     36.00  65.00   0.50    0.87    --   60.00  80.00-132.32   58
 76  ω     16.00  41.00   0.50    0.87    --   44.00  90.00-158.71   50
 77  ω     15.00  40.00   0.50    0.87    --   44.00  88.00  37.51   50
 78  ω     26.00  54.00   0.50    0.87    --   52.00  82.00 122.66   56
 79  ω     37.00  69.00   0.50    0.64    --  108.56 -19.00 120.00   64
 80  ω     43.00  68.00   0.50    0.64    --  108.56 -37.00 150.00   50
 81  ω     16.00  92.00   0.50    0.87    --   46.37-126.00 133.00  152
 82  ω     92.00 117.00   0.50    0.64    --  108.56-126.00 133.00   50
 83  ω     58.00  87.00   0.50    0.64    --  108.56-126.00 133.00   58
 84  ω     73.00 104.00   0.50    0.64    --  108.56 -99.00 -30.00   62
 85  ω     94.00 132.00   0.50    0.64    --  108.56 -77.00 -60.00   76
 86  ω     75.00 130.00   0.50    0.64    --  108.56-144.00 -35.00  110
 87  ω     63.00  88.00   0.50    0.64    --  108.56 -77.00 -60.00   50
 88  ω     85.00 111.00   0.50    0.64    --  108.56 -57.00 -60.00   52
 89  ω     65.00 113.00   0.50    0.64    --  108.56-125.00-180.00   96
 90  ω     44.00 108.00   0.50    0.64    --  108.56 -99.00-180.00  128
 91  ω     37.00  76.00   0.50    0.64    --  108.56 -57.00 -60.00   78
 92  ω     41.00  66.00   0.50    0.64    --  108.56 -99.00 -30.00   50
 93  ω    -95.00 -48.00   0.50    0.87    --  -46.37 126.00-150.00   94
 94  ω    -38.00 -13.00   0.50    0.64    --  -84.50 126.00-150.00   50
 95  ω    -70.00 -45.00   0.50    0.87    --  -46.37 144.00  18.00   50
 96  ω   -121.00 -95.00   0.50    0.64    --  -84.50 144.00  18.00   52
 97  ω    -38.00 -13.00   0.50    0.87    --   12.00 131.00 163.89   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      0.0106720000
_diffrn_orient_matrix_UB_12      0.0166358000
_diffrn_orient_matrix_UB_13      0.1375368000
_diffrn_orient_matrix_UB_21      0.0734455000
_diffrn_orient_matrix_UB_22      0.1565327000
_diffrn_orient_matrix_UB_23      -0.0203284000
_diffrn_orient_matrix_UB_31      -0.2058303000
_diffrn_orient_matrix_UB_32      0.0574063000
_diffrn_orient_matrix_UB_33      0.0088409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2696
_reflns_number_total             2805
_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 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.741
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0970
_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
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.70337(3) 0.52124(2) 0.56032(2) 0.02199(12) Uani 1 1 d . . . . .
N3 N 0.7912(7) 0.3932(5) 0.4164(4) 0.0226(9) Uani 1 1 d . . . . .
N4 N 0.7052(6) 0.2124(4) 0.5518(4) 0.0246(8) Uani 1 1 d . . . . .
N5 N 0.5850(8) 0.2513(5) 0.7309(4) 0.0285(10) Uani 1 1 d . . . . .
C9 C 0.6535(8) 0.3217(6) 0.6296(5) 0.0240(11) Uani 1 1 d . . . . .
C2 C 0.7762(9) 0.7024(6) 0.4701(6) 0.0263(13) Uani 1 1 d . . . . .
C8 C 0.7828(8) 0.2488(6) 0.4362(5) 0.0227(11) Uani 1 1 d . . . . .
N2 N 0.8276(9) 0.8013(6) 0.4107(5) 0.0375(12) Uani 1 1 d . . . . .
N1 N 0.5800(7) 0.7146(5) 0.7800(4) 0.0353(10) Uani 1 1 d . . . . .
C1 C 0.6252(10) 0.6401(7) 0.7010(6) 0.0286(13) Uani 1 1 d . . . . .
C4 C 0.9284(8) 0.3449(6) 0.2184(5) 0.0300(11) Uani 1 1 d . . . . .
H4 H 0.975325 0.381738 0.141754 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8706(8) 0.4392(6) 0.3079(5) 0.0230(11) Uani 1 1 d . . . . .
H3 H 0.886719 0.540632 0.293487 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8417(8) 0.1468(5) 0.3519(5) 0.0283(11) Uani 1 1 d . . . . .
H7 H 0.830223 0.045750 0.370102 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6699(8) 0.0760(5) 0.6046(5) 0.0301(11) Uani 1 1 d . . . . .
H10 H 0.694253 -0.015965 0.568881 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9185(8) 0.1951(5) 0.2395(5) 0.0287(10) Uani 1 1 d . . . . .
C11 C 0.5950(8) 0.1011(6) 0.7157(5) 0.0329(11) Uani 1 1 d . . . . .
H11 H 0.555376 0.029181 0.774335 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5193(8) 0.3238(6) 0.8441(4) 0.0336(12) Uani 1 1 d . . . . .
H12 H 0.485543 0.426531 0.823005 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9919(10) 0.0892(6) 0.1472(5) 0.0386(13) Uani 1 1 d . . . . .
H6A H 0.915760 0.096123 0.076187 0.058 Uiso 1 1 calc R U . . .
H6B H 0.983474 -0.009588 0.181556 0.058 Uiso 1 1 calc R U . . .
H6C H 1.124702 0.111588 0.123174 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3422(9) 0.2516(7) 0.9005(5) 0.0447(14) Uani 1 1 d . . . . .
H13A H 0.246085 0.246768 0.840452 0.067 Uiso 1 1 calc R U . . .
H13B H 0.292439 0.308228 0.969639 0.067 Uiso 1 1 calc R U . . .
H13C H 0.373461 0.152955 0.927940 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6791(11) 0.3282(9) 0.9287(6) 0.0554(18) Uani 1 1 d . . . . .
H14A H 0.717778 0.228650 0.948978 0.083 Uiso 1 1 calc R U . . .
H14B H 0.636003 0.378352 1.002755 0.083 Uiso 1 1 calc R U . . .
H14C H 0.787375 0.380299 0.889166 0.083 Uiso 1 1 calc R 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
Pt1 N3 2.061(5) . ?
Pt1 C9 2.001(5) . ?
Pt1 C2 1.982(6) . ?
Pt1 C1 1.969(6) . ?
N3 C8 1.343(7) . ?
N3 C3 1.356(7) . ?
N4 C9 1.369(7) . ?
N4 C8 1.398(7) . ?
N4 C10 1.392(6) . ?
N5 C9 1.351(7) . ?
N5 C11 1.395(7) . ?
N5 C12 1.479(7) . ?
C2 N2 1.160(9) . ?
C8 C7 1.380(8) . ?
N1 C1 1.149(8) . ?
C4 C3 1.371(8) . ?
C4 C5 1.395(7) . ?
C7 C5 1.395(7) . ?
C10 C11 1.333(8) . ?
C5 C6 1.492(7) . ?
C12 C13 1.514(8) . ?
C12 C14 1.510(9) . ?

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
C9 Pt1 N3 78.7(2) . . ?
C2 Pt1 N3 92.2(2) . . ?
C2 Pt1 C9 170.7(2) . . ?
C1 Pt1 N3 178.15(17) . . ?
C1 Pt1 C9 100.3(2) . . ?
C1 Pt1 C2 88.7(3) . . ?
C8 N3 Pt1 116.1(4) . . ?
C8 N3 C3 116.8(5) . . ?
C3 N3 Pt1 126.8(4) . . ?
C9 N4 C8 118.9(4) . . ?
C9 N4 C10 111.5(4) . . ?
C10 N4 C8 129.6(4) . . ?
C9 N5 C11 110.5(5) . . ?
C9 N5 C12 124.4(5) . . ?
C11 N5 C12 125.0(5) . . ?
N4 C9 Pt1 113.7(4) . . ?
N5 C9 Pt1 142.2(4) . . ?
N5 C9 N4 104.1(4) . . ?
N2 C2 Pt1 174.3(6) . . ?
N3 C8 N4 112.6(5) . . ?
N3 C8 C7 124.1(5) . . ?
C7 C8 N4 123.3(5) . . ?
N1 C1 Pt1 177.1(6) . . ?
C3 C4 C5 120.2(5) . . ?
N3 C3 C4 122.5(5) . . ?
C8 C7 C5 118.6(5) . . ?
C11 C10 N4 105.8(4) . . ?
C4 C5 C6 121.7(5) . . ?
C7 C5 C4 117.6(5) . . ?
C7 C5 C6 120.6(5) . . ?
C10 C11 N5 108.1(4) . . ?
N5 C12 C13 110.9(5) . . ?
N5 C12 C14 109.7(5) . . ?
C14 C12 C13 113.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.239
_oxdiff_exptl_absorpt_empirical_full_min 0.702

# start Validation Reply Form
_vrf_PLAT971_20201005-iprimmepy_et2o 
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Pt1             3.40 eA-3  
RESPONSE: The residue of electron density is due to the d-electrons,
which are often observed around Pt atoms with the large electron number
(76 e for Pt2+).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_0315_et_et2o
_database_code_depnum_ccdc_archive 'CCDC 2237008'
loop_
_audit_author_name
_audit_author_address
'Kono Sasaki '
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H13 N5 Pt'
_chemical_formula_sum            'C13 H13 N5 Pt'
_chemical_formula_weight         434.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.75090(10)
_cell_length_b                   17.88980(10)
_cell_length_c                   21.4801(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5284.12(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    15004
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.4220
_cell_measurement_theta_min      3.1900
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.061
_exptl_absorpt_coefficient_mu    19.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 -8 0.0125
-9 1 -1 0.1471
-1 -11 5 0.0092
0 10 6 0.0102
-1 -2 14 0.0076
9 -1 1 0.1748
1 2 -14 0.0076

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21810
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.616
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  96.00   0.50    6.85    --   46.37   8.00-147.00  136
  2  ω     33.00  76.00   0.50    7.11    --  108.56 -19.00-180.00   86
  3  ω     42.00 109.00   0.50    7.11    --  108.56 -99.00-150.00  134
  4  ω     44.00  88.00   0.50    7.11    --  108.56-125.00-140.00   88
  5  ω     41.00 101.00   0.50    7.11    --  108.56 -99.00 -60.00  120
  6  ω     34.00 115.00   0.50    7.11    --  108.56  -8.00  38.00  162
  7  ω     37.00  93.00   0.50    7.11    --  108.56 -99.00 120.00  112
  8  ω     35.00  60.00   0.50    7.11    --  108.56 -37.00  90.00   50
  9  ω    -27.00  60.00   0.50    6.85    --   46.37 -37.00   0.00  174
 10  ω     92.00 117.00   0.50    6.85    --   46.37 145.00 104.00   50
 11  ω   -100.00 -74.00   0.50    7.11    --  -84.50-146.00 143.00   52
 12  ω   -145.00-119.00   0.50    7.11    --  -84.50-146.00 143.00   52
 13  ω   -116.00 -87.00   0.50    6.85    --  -46.37-125.00   0.00   58
;
_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         0.700
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                9581
_reflns_number_total             10146
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.221
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10146
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.015
_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)+(0.0966P)²+29.1099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.66(3)
 0.34(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N5B-C12B \\sim N5B-C14B
 with sigma of 0.02
 N5B-C13B \\sim N5B-C15B
 with sigma of 0.04
 C12B-C13B \\sim C14B-C15B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
5. Rigid body (RIGU) restrains
 C12B, C13B, C15B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12B, C15B, C14B, C13B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C1A, N2A, N1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H12E)=Sof(H12F)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14B)=
 Sof(H14A)=Sof(H14B)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(H14E)=1-FVAR(1)
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C12D(H12I,H12J), C12B(H12A,H12B), C12C(H12G,H12H), C12A(H12E,H12F), C12A(H12C,
 H12D), C14B(H14A,H14B)
7.b Aromatic/amide H refined with riding coordinates:
 C10C(H10C), C3D(H3D), C7D(H7D), C7A(H7A), C10A(H10A), C10B(H10B), C11D(H11D),
 C3C(H3C), C3B(H3B), C11A(H11A), C7C(H7C), C11B(H11B), C7B(H7B), C4B(H4B),
 C4D(H4D), C11C(H11C), C3A(H3A), C4A(H4A), C4C(H4C), C10D(H10D)
7.c Idealised Me refined as rotating group:
 C6C(H6CA,H6CB,H6CC), C13C(H13G,H13H,H13I), C6A(H6AA,H6AB,H6AC), C6B(H6BA,H6BB,
 H6BC), C6D(H6DA,H6DB,H6DC), C13D(H13J,H13K,H13L), C13B(H13A,H13B,H13C),
 C15B(H15A,H15B,H15C), C13A(H13D,H13E,H13F), C14A(H14C,H14D,H14E)
;
_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
Pt1C Pt 0.74443(4) 0.26234(4) 0.25286(3) 0.02774(16) Uani 1 1 d . . . . .
Pt1B Pt 0.51380(4) 0.25890(4) 0.28764(3) 0.03038(16) Uani 1 1 d . . . . .
Pt1D Pt 1.00926(5) 0.21766(4) 0.28139(3) 0.03171(17) Uani 1 1 d . . . . .
Pt1A Pt 0.28103(5) 0.26303(4) 0.32109(3) 0.03208(17) Uani 1 1 d . . . . .
C1B C 0.4890(10) 0.1879(8) 0.2181(7) 0.026(3) Uani 1 1 d . U . . .
N3D N 1.0322(9) 0.2954(8) 0.3512(7) 0.034(3) Uani 1 1 d . U . . .
N1A N 0.2346(12) 0.3746(8) 0.2157(8) 0.044(4) Uani 1 1 d . U . . .
C1D C 0.9840(11) 0.1485(9) 0.2126(6) 0.029(3) Uani 1 1 d . U . . .
N2B N 0.5437(12) 0.1236(8) 0.3796(8) 0.042(4) Uani 1 1 d . U . . .
N5A N 0.2393(10) 0.1431(8) 0.2169(6) 0.028(3) Uani 1 1 d . U . . .
N3B N 0.5392(10) 0.3390(8) 0.3569(6) 0.031(3) Uani 1 1 d . U . . .
N5C N 0.7032(11) 0.1420(7) 0.1484(6) 0.030(3) Uani 1 1 d . U . . .
N1C N 0.7166(12) 0.3740(7) 0.1442(6) 0.036(3) Uani 1 1 d . U . . .
N3A N 0.3025(10) 0.1848(8) 0.3911(7) 0.033(3) Uani 1 1 d . U . . .
N2C N 0.7871(11) 0.3958(8) 0.3452(6) 0.035(3) Uani 1 1 d . U . . .
N3C N 0.7686(9) 0.1828(7) 0.3223(7) 0.030(3) Uani 1 1 d . U . . .
N2A N 0.3171(12) 0.3978(8) 0.4119(8) 0.043(4) Uani 1 1 d . U . . .
N2D N 1.0507(13) 0.0850(8) 0.3742(8) 0.043(4) Uani 1 1 d . U . . .
N4C N 0.7402(11) 0.1037(8) 0.2385(7) 0.036(3) Uani 1 1 d . U . . .
C2A C 0.3019(13) 0.3510(9) 0.3793(9) 0.036(4) Uani 1 1 d . U . . .
N1B N 0.4751(15) 0.1458(10) 0.1808(11) 0.060(5) Uani 1 1 d . U . . .
N5D N 0.9669(10) 0.3418(7) 0.1772(7) 0.031(3) Uani 1 1 d . U . . .
N4D N 1.0063(9) 0.3753(8) 0.2712(6) 0.030(3) Uani 1 1 d . U . . .
C2B C 0.5333(12) 0.1733(9) 0.3469(8) 0.032(3) Uani 1 1 d . U . . .
C2C C 0.7716(11) 0.3490(9) 0.3092(9) 0.033(4) Uani 1 1 d . U . . .
N4B N 0.5110(10) 0.4170(7) 0.2748(6) 0.033(3) Uani 1 1 d . U . . .
C9D C 0.9938(11) 0.3148(9) 0.2317(8) 0.030(3) Uani 1 1 d . U . . .
C8C C 0.7642(11) 0.1109(9) 0.3011(8) 0.031(3) Uani 1 1 d . U . . .
C10C C 0.7279(12) 0.0404(9) 0.2029(8) 0.036(4) Uani 1 1 d . U . . .
H10C H 0.735089 -0.009895 0.216288 0.044 Uiso 1 1 calc R U . . .
C8B C 0.5334(11) 0.4104(9) 0.3372(8) 0.031(3) Uani 1 1 d . U . . .
N1D N 0.9725(15) 0.1065(8) 0.1718(9) 0.056(5) Uani 1 1 d . U . . .
N4A N 0.2722(10) 0.1043(8) 0.3078(7) 0.032(3) Uani 1 1 d . U . . .
C3D C 1.0555(11) 0.2811(9) 0.4104(8) 0.037(3) Uani 1 1 d . U . . .
H3D H 1.057725 0.230512 0.423867 0.044 Uiso 1 1 calc R U . . .
N5B N 0.4756(11) 0.3806(8) 0.1824(7) 0.035(3) Uani 1 1 d D U . . .
C2D C 1.0362(15) 0.1311(9) 0.3411(8) 0.038(4) Uani 1 1 d . U . . .
C7D C 1.0519(12) 0.4265(9) 0.3721(8) 0.033(3) Uani 1 1 d . U . . .
H7D H 1.051261 0.476399 0.356944 0.039 Uiso 1 1 calc R U . . .
C7A C 0.3055(12) 0.0532(11) 0.4123(8) 0.038(4) Uani 1 1 d . U . . .
H7A H 0.297100 0.003450 0.397777 0.045 Uiso 1 1 calc R U . . .
C10A C 0.2554(12) 0.0411(9) 0.2731(8) 0.036(3) Uani 1 1 d . U . . .
H10A H 0.257117 -0.009204 0.287141 0.044 Uiso 1 1 calc R U . . .
C8A C 0.2967(12) 0.1118(9) 0.3720(8) 0.031(3) Uani 1 1 d . U . . .
C10B C 0.4986(14) 0.4824(9) 0.2397(7) 0.035(3) Uani 1 1 d . U . . .
H10B H 0.504025 0.532653 0.253691 0.041 Uiso 1 1 calc R U . . .
C11D C 0.9688(13) 0.4188(10) 0.1798(8) 0.037(4) Uani 1 1 d . U . . .
H11D H 0.956657 0.451046 0.145529 0.044 Uiso 1 1 calc R U . . .
C1C C 0.7275(13) 0.3330(10) 0.1869(10) 0.045(5) Uani 1 1 d . U . . .
C3C C 0.7888(12) 0.1950(9) 0.3807(8) 0.035(3) Uani 1 1 d . U . . .
H3C H 0.789633 0.245180 0.395248 0.041 Uiso 1 1 calc R U . . .
C3B C 0.5595(12) 0.3251(10) 0.4170(8) 0.040(4) Uani 1 1 d . U . . .
H3B H 0.564479 0.274901 0.430963 0.047 Uiso 1 1 calc R U . . .
C11A C 0.2364(12) 0.0650(10) 0.2160(9) 0.038(4) Uani 1 1 d . U . . .
H11A H 0.223183 0.034568 0.180794 0.045 Uiso 1 1 calc R U . . .
C9B C 0.4951(11) 0.3556(8) 0.2363(8) 0.030(3) Uani 1 1 d . U . . .
C7C C 0.7854(13) 0.0506(9) 0.3378(8) 0.037(4) Uani 1 1 d . U . . .
H7C H 0.784895 0.001349 0.321190 0.045 Uiso 1 1 calc R U . . .
C12D C 0.9472(14) 0.2976(10) 0.1208(7) 0.040(4) Uani 1 1 d . U . . .
H12I H 0.888015 0.316660 0.099984 0.048 Uiso 1 1 calc R U . . .
H12J H 0.935862 0.244683 0.132298 0.048 Uiso 1 1 calc R U . . .
C8D C 1.0289(10) 0.3669(9) 0.3329(8) 0.029(3) Uani 1 1 d . U . . .
C9A C 0.2616(10) 0.1680(9) 0.2783(6) 0.027(3) Uani 1 1 d . U . . .
C11B C 0.4772(14) 0.4584(9) 0.1817(7) 0.037(4) Uani 1 1 d . U . . .
H11B H 0.465382 0.489217 0.146487 0.044 Uiso 1 1 calc R U . . .
C7B C 0.5475(11) 0.4703(9) 0.3772(7) 0.030(3) Uani 1 1 d . U . . .
H7B H 0.544399 0.520038 0.361867 0.036 Uiso 1 1 calc R U . . .
C9C C 0.7274(11) 0.1671(9) 0.2065(8) 0.030(3) Uani 1 1 d . U . . .
C5B C 0.5659(13) 0.4573(11) 0.4388(8) 0.039(4) Uani 1 1 d . U . . .
C4B C 0.5732(13) 0.3834(10) 0.4589(8) 0.038(4) Uani 1 1 d . U . . .
H4B H 0.587582 0.372805 0.501288 0.045 Uiso 1 1 calc R U . . .
C6C C 0.8390(15) -0.0001(11) 0.4419(8) 0.045(4) Uani 1 1 d . U . . .
H6CA H 0.908667 -0.009454 0.436012 0.067 Uiso 1 1 calc R U . . .
H6CB H 0.802238 -0.045033 0.430489 0.067 Uiso 1 1 calc R U . . .
H6CC H 0.826471 0.012270 0.485555 0.067 Uiso 1 1 calc R U . . .
C4D C 1.0767(13) 0.3371(10) 0.4532(8) 0.038(4) Uani 1 1 d . U . . .
H4D H 1.091676 0.325245 0.495203 0.045 Uiso 1 1 calc R U . . .
C13C C 0.7482(18) 0.1775(14) 0.0408(8) 0.062(6) Uani 1 1 d . U . . .
H13G H 0.726419 0.205955 0.004405 0.093 Uiso 1 1 calc R U . . .
H13H H 0.754698 0.124658 0.029675 0.093 Uiso 1 1 calc R U . . .
H13I H 0.811307 0.196764 0.054794 0.093 Uiso 1 1 calc R U . . .
C11C C 0.7041(14) 0.0635(9) 0.1465(9) 0.042(4) Uani 1 1 d . U . . .
H11C H 0.690330 0.032934 0.111470 0.051 Uiso 1 1 calc R U . . .
C3A C 0.3240(13) 0.1967(9) 0.4510(7) 0.038(4) Uani 1 1 d . U . . .
H3A H 0.332648 0.246732 0.464667 0.046 Uiso 1 1 calc R U . . .
C5A C 0.3264(13) 0.0660(10) 0.4738(8) 0.039(4) Uani 1 1 d . U . . .
C6A C 0.3412(15) 0.0028(11) 0.5198(9) 0.047(4) Uani 1 1 d . U . . .
H6AA H 0.409935 0.000121 0.531526 0.070 Uiso 1 1 calc R U . . .
H6AB H 0.321427 -0.044525 0.500578 0.070 Uiso 1 1 calc R U . . .
H6AC H 0.301636 0.011918 0.556973 0.070 Uiso 1 1 calc R U . . .
C12B C 0.445(3) 0.3321(19) 0.1298(12) 0.042(8) Uani 0.63(4) 1 d D U P A 1
H12A H 0.373379 0.332879 0.126279 0.050 Uiso 0.63(4) 1 calc R U P A 1
H12B H 0.465578 0.280036 0.138174 0.050 Uiso 0.63(4) 1 calc R U P A 1
C6B C 0.5760(15) 0.5203(11) 0.4842(8) 0.044(4) Uani 1 1 d . U . . .
H6BA H 0.627876 0.553962 0.470461 0.066 Uiso 1 1 calc R U . . .
H6BB H 0.592111 0.500162 0.525405 0.066 Uiso 1 1 calc R U . . .
H6BC H 0.514534 0.547856 0.486591 0.066 Uiso 1 1 calc R U . . .
C6D C 1.1046(16) 0.4730(11) 0.4759(9) 0.048(5) Uani 1 1 d . U . . .
H6DA H 1.067676 0.468966 0.514800 0.072 Uiso 1 1 calc R U . . .
H6DB H 1.091221 0.521433 0.456371 0.072 Uiso 1 1 calc R U . . .
H6DC H 1.174318 0.469053 0.484966 0.072 Uiso 1 1 calc R U . . .
C4A C 0.3341(14) 0.1413(12) 0.4929(8) 0.043(4) Uani 1 1 d . U . . .
H4A H 0.346397 0.152852 0.535320 0.052 Uiso 1 1 calc R U . . .
C5C C 0.8081(12) 0.0636(10) 0.4014(8) 0.035(4) Uani 1 1 d . U . . .
C5D C 1.0753(13) 0.4116(10) 0.4328(8) 0.038(4) Uani 1 1 d . U . . .
C12C C 0.6750(16) 0.1856(11) 0.0924(8) 0.048(5) Uani 1 1 d . U . . .
H12G H 0.668951 0.239047 0.103768 0.058 Uiso 1 1 calc R U . . .
H12H H 0.610695 0.168233 0.077550 0.058 Uiso 1 1 calc R U . . .
C4C C 0.8093(13) 0.1375(10) 0.4229(8) 0.038(4) Uani 1 1 d . U . . .
H4C H 0.823635 0.148420 0.465175 0.045 Uiso 1 1 calc R U . . .
C12A C 0.2229(18) 0.1902(12) 0.1602(8) 0.056(6) Uani 1 1 d . U . . .
H12E H 0.238265 0.242567 0.171459 0.067 Uiso 0.37(4) 1 calc R U P A 2
H12F H 0.152605 0.188328 0.150320 0.067 Uiso 0.37(4) 1 calc R U P A 2
H12C H 0.159080 0.215429 0.164197 0.067 Uiso 0.63(4) 1 calc R U P A 1
H12D H 0.273517 0.229499 0.158734 0.067 Uiso 0.63(4) 1 calc R U P A 1
C10D C 0.9898(13) 0.4411(9) 0.2369(8) 0.035(3) Uani 1 1 d . U . . .
H10D H 0.993179 0.491056 0.251680 0.042 Uiso 1 1 calc R U . . .
C1A C 0.2530(12) 0.3321(11) 0.2545(11) 0.046(4) Uani 1 1 d . U . . .
C13D C 1.0318(17) 0.3027(12) 0.0775(8) 0.060(6) Uani 1 1 d . U . . .
H13J H 1.019043 0.272425 0.040344 0.090 Uiso 1 1 calc R U . . .
H13K H 1.090399 0.284187 0.098380 0.090 Uiso 1 1 calc R U . . .
H13L H 1.041595 0.354954 0.065200 0.090 Uiso 1 1 calc R U . . .
C13B C 0.490(3) 0.359(2) 0.0687(13) 0.056(9) Uani 0.63(4) 1 d D U P A 1
H13A H 0.488657 0.317556 0.038385 0.085 Uiso 0.63(4) 1 calc R U P A 1
H13B H 0.557406 0.373962 0.075892 0.085 Uiso 0.63(4) 1 calc R U P A 1
H13C H 0.452632 0.400916 0.052483 0.085 Uiso 0.63(4) 1 calc R U P A 1
C15B C 0.389(4) 0.355(3) 0.084(3) 0.067(17) Uani 0.37(4) 1 d D U P A 2
H15A H 0.405707 0.355894 0.040175 0.101 Uiso 0.37(4) 1 calc R U P A 2
H15B H 0.361970 0.403286 0.096821 0.101 Uiso 0.37(4) 1 calc R U P A 2
H15C H 0.340235 0.315609 0.091831 0.101 Uiso 0.37(4) 1 calc R U P A 2
C14B C 0.480(4) 0.338(4) 0.1229(19) 0.050(14) Uani 0.37(4) 1 d D U P A 2
H14A H 0.484167 0.283978 0.131688 0.060 Uiso 0.37(4) 1 calc R U P A 2
H14B H 0.538690 0.353043 0.099254 0.060 Uiso 0.37(4) 1 calc R U P A 2
C13A C 0.225(4) 0.151(2) 0.1051(16) 0.064(12) Uani 0.63(4) 1 d . U P A 1
H13D H 0.279743 0.116494 0.105211 0.096 Uiso 0.63(4) 1 calc R U P A 1
H13E H 0.231291 0.186220 0.070336 0.096 Uiso 0.63(4) 1 calc R U P A 1
H13F H 0.163895 0.122965 0.100564 0.096 Uiso 0.63(4) 1 calc R U P A 1
C14A C 0.279(5) 0.172(3) 0.101(3) 0.050(14) Uani 0.37(4) 1 d . U P A 2
H14C H 0.342955 0.195257 0.102036 0.074 Uiso 0.37(4) 1 calc R U P A 2
H14D H 0.242596 0.190111 0.064557 0.074 Uiso 0.37(4) 1 calc R U P A 2
H14E H 0.286540 0.117219 0.097327 0.074 Uiso 0.37(4) 1 calc R U P A 2


_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
Pt1C N3C 2.088(14) . ?
Pt1C C2C 2.002(18) . ?
Pt1C C1C 1.91(2) . ?
Pt1C C9C 1.987(16) . ?
Pt1B C1B 1.989(14) . ?
Pt1B N3B 2.095(13) . ?
Pt1B C2B 2.010(16) . ?
Pt1B C9B 2.068(15) . ?
Pt1D N3D 2.069(14) . ?
Pt1D C1D 1.958(15) . ?
Pt1D C9D 2.051(15) . ?
Pt1D C2D 2.046(16) . ?
Pt1A N3A 2.075(15) . ?
Pt1A C2A 2.030(18) . ?
Pt1A C9A 1.950(16) . ?
Pt1A C1A 1.93(2) . ?
C1B N1B 1.12(2) . ?
N3D C3D 1.34(2) . ?
N3D C8D 1.34(2) . ?
N1A C1A 1.16(3) . ?
C1D N1D 1.17(2) . ?
N2B C2B 1.14(2) . ?
N5A C11A 1.40(2) . ?
N5A C9A 1.427(18) . ?
N5A C12A 1.50(2) . ?
N3B C8B 1.35(2) . ?
N3B C3B 1.34(2) . ?
N5C C9C 1.37(2) . ?
N5C C11C 1.40(2) . ?
N5C C12C 1.49(2) . ?
N1C C1C 1.18(3) . ?
N3A C8A 1.37(2) . ?
N3A C3A 1.34(2) . ?
N2C C2C 1.16(2) . ?
N3C C8C 1.37(2) . ?
N3C C3C 1.30(2) . ?
N2A C2A 1.11(2) . ?
N2D C2D 1.11(2) . ?
N4C C8C 1.39(2) . ?
N4C C10C 1.38(2) . ?
N4C C9C 1.34(2) . ?
N5D C9D 1.32(2) . ?
N5D C11D 1.38(2) . ?
N5D C12D 1.47(2) . ?
N4D C9D 1.39(2) . ?
N4D C8D 1.37(2) . ?
N4D C10D 1.41(2) . ?
N4B C8B 1.38(2) . ?
N4B C10B 1.40(2) . ?
N4B C9B 1.39(2) . ?
C8C C7C 1.37(2) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.32(3) . ?
C8B C7B 1.39(2) . ?
N4A C10A 1.37(2) . ?
N4A C8A 1.43(2) . ?
N4A C9A 1.31(2) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.39(2) . ?
N5B C9B 1.27(2) . ?
N5B C11B 1.39(2) . ?
N5B C12B 1.48(2) . ?
N5B C14B 1.49(3) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.40(2) . ?
C7D C5D 1.37(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.37(2) . ?
C7A C5A 1.37(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.32(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.35(2) . ?
C11D H11D 0.9500 . ?
C11D C10D 1.32(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.40(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.39(3) . ?
C11A H11A 0.9500 . ?
C7C H7C 0.9500 . ?
C7C C5C 1.42(2) . ?
C12D H12I 0.9900 . ?
C12D H12J 0.9900 . ?
C12D C13D 1.49(3) . ?
C11B H11B 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C5B 1.37(2) . ?
C5B C4B 1.40(3) . ?
C5B C6B 1.50(2) . ?
C4B H4B 0.9500 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C6C C5C 1.50(2) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.40(2) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C13C C12C 1.50(3) . ?
C11C H11C 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.35(3) . ?
C5A C6A 1.51(3) . ?
C5A C4A 1.41(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.53(4) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C6D C5D 1.49(2) . ?
C4A H4A 0.9500 . ?
C5C C4C 1.40(2) . ?
C12C H12G 0.9900 . ?
C12C H12H 0.9900 . ?
C4C H4C 0.9500 . ?
C12A H12E 0.9900 . ?
C12A H12F 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.37(4) . ?
C12A C14A 1.53(8) . ?
C10D H10D 0.9500 . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C15B C14B 1.53(4) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?

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
C2C Pt1C N3C 93.8(6) . . ?
C1C Pt1C N3C 177.1(7) . . ?
C1C Pt1C C2C 87.7(7) . . ?
C1C Pt1C C9C 100.4(7) . . ?
C9C Pt1C N3C 78.0(6) . . ?
C9C Pt1C C2C 171.4(7) . . ?
C1B Pt1B N3B 176.5(6) . . ?
C1B Pt1B C2B 90.7(7) . . ?
C1B Pt1B C9B 96.4(6) . . ?
C2B Pt1B N3B 92.8(6) . . ?
C2B Pt1B C9B 172.8(7) . . ?
C9B Pt1B N3B 80.1(6) . . ?
C1D Pt1D N3D 176.7(6) . . ?
C1D Pt1D C9D 97.1(6) . . ?
C1D Pt1D C2D 91.6(7) . . ?
C9D Pt1D N3D 79.8(6) . . ?
C2D Pt1D N3D 91.5(6) . . ?
C2D Pt1D C9D 170.8(7) . . ?
C2A Pt1A N3A 93.3(6) . . ?
C9A Pt1A N3A 76.8(6) . . ?
C9A Pt1A C2A 170.0(7) . . ?
C1A Pt1A N3A 176.0(7) . . ?
C1A Pt1A C2A 89.3(8) . . ?
C1A Pt1A C9A 100.5(8) . . ?
N1B C1B Pt1B 177.2(16) . . ?
C3D N3D Pt1D 126.7(12) . . ?
C3D N3D C8D 118.1(15) . . ?
C8D N3D Pt1D 115.1(11) . . ?
N1D C1D Pt1D 177.5(16) . . ?
C11A N5A C9A 109.4(14) . . ?
C11A N5A C12A 123.2(15) . . ?
C9A N5A C12A 127.4(14) . . ?
C8B N3B Pt1B 114.5(11) . . ?
C3B N3B Pt1B 126.2(12) . . ?
C3B N3B C8B 119.3(15) . . ?
C9C N5C C11C 110.7(14) . . ?
C9C N5C C12C 129.0(13) . . ?
C11C N5C C12C 120.3(14) . . ?
C8A N3A Pt1A 114.7(11) . . ?
C3A N3A Pt1A 128.4(12) . . ?
C3A N3A C8A 116.9(15) . . ?
C8C N3C Pt1C 113.3(12) . . ?
C3C N3C Pt1C 127.4(11) . . ?
C3C N3C C8C 119.3(15) . . ?
C10C N4C C8C 130.0(16) . . ?
C9C N4C C8C 116.7(15) . . ?
C9C N4C C10C 113.3(15) . . ?
N2A C2A Pt1A 177.0(18) . . ?
C9D N5D C11D 109.0(14) . . ?
C9D N5D C12D 125.8(13) . . ?
C11D N5D C12D 125.0(14) . . ?
C9D N4D C10D 108.2(13) . . ?
C8D N4D C9D 122.3(14) . . ?
C8D N4D C10D 129.5(14) . . ?
N2B C2B Pt1B 178.5(17) . . ?
N2C C2C Pt1C 175.3(15) . . ?
C8B N4B C10B 128.4(14) . . ?
C8B N4B C9B 122.9(13) . . ?
C9B N4B C10B 108.7(13) . . ?
N5D C9D Pt1D 143.2(12) . . ?
N5D C9D N4D 107.0(13) . . ?
N4D C9D Pt1D 109.3(11) . . ?
N3C C8C N4C 114.9(16) . . ?
N3C C8C C7C 122.8(16) . . ?
C7C C8C N4C 122.3(15) . . ?
N4C C10C H10C 126.8 . . ?
C11C C10C N4C 106.4(15) . . ?
C11C C10C H10C 126.8 . . ?
N3B C8B N4B 113.6(14) . . ?
N3B C8B C7B 121.9(16) . . ?
N4B C8B C7B 124.5(15) . . ?
C10A N4A C8A 129.9(15) . . ?
C9A N4A C10A 115.8(15) . . ?
C9A N4A C8A 114.3(13) . . ?
N3D C3D H3D 118.6 . . ?
N3D C3D C4D 122.7(16) . . ?
C4D C3D H3D 118.6 . . ?
C9B N5B C11B 111.0(14) . . ?
C9B N5B C12B 123.2(19) . . ?
C9B N5B C14B 127(3) . . ?
C11B N5B C12B 125(2) . . ?
C11B N5B C14B 120(3) . . ?
N2D C2D Pt1D 178.9(16) . . ?
C8D C7D H7D 120.7 . . ?
C5D C7D H7D 120.7 . . ?
C5D C7D C8D 118.6(16) . . ?
C8A C7A H7A 120.0 . . ?
C8A C7A C5A 120.1(17) . . ?
C5A C7A H7A 120.0 . . ?
N4A C10A H10A 127.2 . . ?
C11A C10A N4A 105.6(15) . . ?
C11A C10A H10A 127.2 . . ?
N3A C8A N4A 113.1(14) . . ?
C7A C8A N3A 122.4(16) . . ?
C7A C8A N4A 124.2(15) . . ?
N4B C10B H10B 127.6 . . ?
C11B C10B N4B 104.9(14) . . ?
C11B C10B H10B 127.6 . . ?
N5D C11D H11D 125.0 . . ?
C10D C11D N5D 110.0(15) . . ?
C10D C11D H11D 125.0 . . ?
N1C C1C Pt1C 177.0(16) . . ?
N3C C3C H3C 118.6 . . ?
N3C C3C C4C 122.9(16) . . ?
C4C C3C H3C 118.6 . . ?
N3B C3B H3B 119.6 . . ?
N3B C3B C4B 120.8(16) . . ?
C4B C3B H3B 119.6 . . ?
N5A C11A H11A 126.1 . . ?
C10A C11A N5A 107.7(16) . . ?
C10A C11A H11A 126.1 . . ?
N4B C9B Pt1B 108.9(11) . . ?
N5B C9B Pt1B 143.8(12) . . ?
N5B C9B N4B 107.3(13) . . ?
C8C C7C H7C 120.9 . . ?
C8C C7C C5C 118.1(16) . . ?
C5C C7C H7C 120.9 . . ?
N5D C12D H12I 109.7 . . ?
N5D C12D H12J 109.7 . . ?
N5D C12D C13D 109.7(15) . . ?
H12I C12D H12J 108.2 . . ?
C13D C12D H12I 109.7 . . ?
C13D C12D H12J 109.7 . . ?
N3D C8D N4D 113.4(14) . . ?
N3D C8D C7D 123.1(16) . . ?
N4D C8D C7D 123.4(15) . . ?
N5A C9A Pt1A 137.6(11) . . ?
N4A C9A Pt1A 121.0(11) . . ?
N4A C9A N5A 101.4(13) . . ?
N5B C11B H11B 125.9 . . ?
C10B C11B N5B 108.2(14) . . ?
C10B C11B H11B 125.9 . . ?
C8B C7B H7B 120.2 . . ?
C5B C7B C8B 119.6(16) . . ?
C5B C7B H7B 120.2 . . ?
N5C C9C Pt1C 140.2(12) . . ?
N4C C9C Pt1C 117.0(12) . . ?
N4C C9C N5C 102.9(14) . . ?
C7B C5B C4B 118.3(17) . . ?
C7B C5B C6B 121.4(17) . . ?
C4B C5B C6B 120.3(16) . . ?
C3B C4B C5B 120.0(16) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
C3D C4D H4D 120.8 . . ?
C3D C4D C5D 118.5(16) . . ?
C5D C4D H4D 120.8 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
N5C C11C H11C 126.6 . . ?
C10C C11C N5C 106.7(16) . . ?
C10C C11C H11C 126.6 . . ?
N3A C3A H3A 118.4 . . ?
N3A C3A C4A 123.3(17) . . ?
C4A C3A H3A 118.4 . . ?
C7A C5A C6A 122.1(17) . . ?
C7A C5A C4A 117.1(17) . . ?
C4A C5A C6A 120.8(17) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N5B C12B H12A 109.4 . . ?
N5B C12B H12B 109.4 . . ?
N5B C12B C13B 111(2) . . ?
H12A C12B H12B 108.0 . . ?
C13B C12B H12A 109.4 . . ?
C13B C12B H12B 109.4 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C5D C6D H6DA 109.5 . . ?
C5D C6D H6DB 109.5 . . ?
C5D C6D H6DC 109.5 . . ?
C3A C4A C5A 120.0(17) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C7C C5C C6C 119.7(16) . . ?
C4C C5C C7C 118.3(16) . . ?
C4C C5C C6C 121.7(16) . . ?
C7D C5D C4D 119.0(16) . . ?
C7D C5D C6D 120.8(16) . . ?
C4D C5D C6D 120.2(17) . . ?
N5C C12C C13C 111.8(17) . . ?
N5C C12C H12G 109.3 . . ?
N5C C12C H12H 109.3 . . ?
C13C C12C H12G 109.3 . . ?
C13C C12C H12H 109.3 . . ?
H12G C12C H12H 107.9 . . ?
C3C C4C C5C 118.6(15) . . ?
C3C C4C H4C 120.7 . . ?
C5C C4C H4C 120.7 . . ?
N5A C12A H12E 107.6 . . ?
N5A C12A H12F 107.6 . . ?
N5A C12A H12C 108.7 . . ?
N5A C12A H12D 108.7 . . ?
N5A C12A C14A 119(3) . . ?
H12E C12A H12F 107.1 . . ?
H12C C12A H12D 107.6 . . ?
C13A C12A N5A 114(2) . . ?
C13A C12A H12C 108.7 . . ?
C13A C12A H12D 108.7 . . ?
C14A C12A H12E 107.6 . . ?
C14A C12A H12F 107.6 . . ?
N4D C10D H10D 127.2 . . ?
C11D C10D N4D 105.6(15) . . ?
C11D C10D H10D 127.2 . . ?
N1A C1A Pt1A 178.1(19) . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
N5B C14B C15B 109(3) . . ?
N5B C14B H14A 109.8 . . ?
N5B C14B H14B 109.8 . . ?
C15B C14B H14A 109.8 . . ?
C15B C14B H14B 109.8 . . ?
H14A C14B H14B 108.2 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14C 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14C C14A H14D 109.5 . . ?
H14C C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?

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
Pt1C N3C C8C N4C -2.8(17) . . . . ?
Pt1C N3C C8C C7C 174.7(12) . . . . ?
Pt1C N3C C3C C4C -176.2(13) . . . . ?
Pt1B N3B C8B N4B 0.5(17) . . . . ?
Pt1B N3B C8B C7B 179.5(12) . . . . ?
Pt1B N3B C3B C4B -178.8(12) . . . . ?
Pt1D N3D C3D C4D 175.1(13) . . . . ?
Pt1D N3D C8D N4D 2.9(16) . . . . ?
Pt1D N3D C8D C7D -173.6(12) . . . . ?
Pt1A N3A C8A N4A -2.9(17) . . . . ?
Pt1A N3A C8A C7A -177.6(13) . . . . ?
Pt1A N3A C3A C4A 178.3(14) . . . . ?
N3D C3D C4D C5D -1(3) . . . . ?
N3B C8B C7B C5B -1(2) . . . . ?
N3B C3B C4B C5B 0(3) . . . . ?
N3A C3A C4A C5A 3(3) . . . . ?
N3C C8C C7C C5C 3(2) . . . . ?
N3C C3C C4C C5C 0(3) . . . . ?
N4C C8C C7C C5C -179.4(15) . . . . ?
N4C C10C C11C N5C 1(2) . . . . ?
N5D C11D C10D N4D 3(2) . . . . ?
N4B C8B C7B C5B 177.6(15) . . . . ?
N4B C10B C11B N5B 1(2) . . . . ?
C9D N5D C11D C10D -5(2) . . . . ?
C9D N5D C12D C13D -102(2) . . . . ?
C9D N4D C8D N3D -3(2) . . . . ?
C9D N4D C8D C7D 173.0(14) . . . . ?
C9D N4D C10D C11D 0.0(18) . . . . ?
C8C N3C C3C C4C 2(2) . . . . ?
C8C N4C C10C C11C 179.1(17) . . . . ?
C8C N4C C9C Pt1C 0.0(19) . . . . ?
C8C N4C C9C N5C -178.8(13) . . . . ?
C8C C7C C5C C6C -175.3(16) . . . . ?
C8C C7C C5C C4C -1(3) . . . . ?
C10C N4C C8C N3C -178.7(16) . . . . ?
C10C N4C C8C C7C 4(3) . . . . ?
C10C N4C C9C Pt1C -179.5(11) . . . . ?
C10C N4C C9C N5C 1.7(19) . . . . ?
C8B N3B C3B C4B 1(2) . . . . ?
C8B N4B C10B C11B -179.8(17) . . . . ?
C8B N4B C9B Pt1B -1.2(18) . . . . ?
C8B N4B C9B N5B 179.5(15) . . . . ?
C8B C7B C5B C4B 2(2) . . . . ?
C8B C7B C5B C6B -176.5(16) . . . . ?
N4A C10A C11A N5A -1.5(19) . . . . ?
C3D N3D C8D N4D 178.7(13) . . . . ?
C3D N3D C8D C7D 2(2) . . . . ?
C3D C4D C5D C7D 1(3) . . . . ?
C3D C4D C5D C6D -175.5(17) . . . . ?
C7A C5A C4A C3A -2(3) . . . . ?
C10A N4A C8A N3A -176.5(15) . . . . ?
C10A N4A C8A C7A -2(3) . . . . ?
C10A N4A C9A Pt1A 179.2(11) . . . . ?
C10A N4A C9A N5A -2.5(17) . . . . ?
C8A N3A C3A C4A -4(3) . . . . ?
C8A N4A C10A C11A -179.4(16) . . . . ?
C8A N4A C9A Pt1A 1.0(18) . . . . ?
C8A N4A C9A N5A 179.3(13) . . . . ?
C8A C7A C5A C6A -177.3(16) . . . . ?
C8A C7A C5A C4A 3(3) . . . . ?
C10B N4B C8B N3B 179.3(15) . . . . ?
C10B N4B C8B C7B 0(3) . . . . ?
C10B N4B C9B Pt1B 179.8(11) . . . . ?
C10B N4B C9B N5B 0.5(19) . . . . ?
C11D N5D C9D Pt1D 174.7(16) . . . . ?
C11D N5D C9D N4D 4.3(18) . . . . ?
C11D N5D C12D C13D 72(2) . . . . ?
C3C N3C C8C N4C 178.7(14) . . . . ?
C3C N3C C8C C7C -4(2) . . . . ?
C3B N3B C8B N4B -179.2(14) . . . . ?
C3B N3B C8B C7B 0(2) . . . . ?
C11A N5A C9A Pt1A 179.2(12) . . . . ?
C11A N5A C9A N4A 1.4(16) . . . . ?
C11A N5A C12A C13A -13(4) . . . . ?
C11A N5A C12A C14A -49(4) . . . . ?
C9B N4B C8B N3B 1(2) . . . . ?
C9B N4B C8B C7B -178.4(15) . . . . ?
C9B N4B C10B C11B -0.8(19) . . . . ?
C9B N5B C11B C10B -1(2) . . . . ?
C9B N5B C12B C13B -142(3) . . . . ?
C9B N5B C14B C15B 135(4) . . . . ?
C7C C5C C4C C3C 0(3) . . . . ?
C12D N5D C9D Pt1D -11(3) . . . . ?
C12D N5D C9D N4D 178.9(14) . . . . ?
C12D N5D C11D C10D -179.1(16) . . . . ?
C8D N3D C3D C4D 0(2) . . . . ?
C8D N4D C9D Pt1D 2.2(17) . . . . ?
C8D N4D C9D N5D 176.2(14) . . . . ?
C8D N4D C10D C11D -178.8(16) . . . . ?
C8D C7D C5D C4D 1(2) . . . . ?
C8D C7D C5D C6D 177.3(16) . . . . ?
C9A N5A C11A C10A 0.1(19) . . . . ?
C9A N5A C12A C13A 166(3) . . . . ?
C9A N5A C12A C14A 129(3) . . . . ?
C9A N4A C10A C11A 3(2) . . . . ?
C9A N4A C8A N3A 1(2) . . . . ?
C9A N4A C8A C7A 176.0(15) . . . . ?
C11B N5B C9B Pt1B -178.8(17) . . . . ?
C11B N5B C9B N4B 0(2) . . . . ?
C11B N5B C12B C13B 45(4) . . . . ?
C11B N5B C14B C15B -65(6) . . . . ?
C7B C5B C4B C3B -2(3) . . . . ?
C9C N5C C11C C10C 0(2) . . . . ?
C9C N5C C12C C13C 115(2) . . . . ?
C9C N4C C8C N3C 2(2) . . . . ?
C9C N4C C8C C7C -175.6(15) . . . . ?
C9C N4C C10C C11C -2(2) . . . . ?
C6C C5C C4C C3C 173.6(17) . . . . ?
C11C N5C C9C Pt1C -179.6(15) . . . . ?
C11C N5C C9C N4C -1.3(19) . . . . ?
C11C N5C C12C C13C -67(2) . . . . ?
C3A N3A C8A N4A 179.2(14) . . . . ?
C3A N3A C8A C7A 4(2) . . . . ?
C5A C7A C8A N3A -4(3) . . . . ?
C5A C7A C8A N4A -178.0(16) . . . . ?
C6A C5A C4A C3A 177.8(18) . . . . ?
C12B N5B C9B Pt1B 7(4) . . . . ?
C12B N5B C9B N4B -174(2) . . . . ?
C12B N5B C11B C10B 173(2) . . . . ?
C6B C5B C4B C3B 177.1(17) . . . . ?
C5D C7D C8D N3D -3(2) . . . . ?
C5D C7D C8D N4D -178.7(14) . . . . ?
C12C N5C C9C Pt1C -2(3) . . . . ?
C12C N5C C9C N4C 176.4(17) . . . . ?
C12C N5C C11C C10C -177.5(17) . . . . ?
C12A N5A C11A C10A 179.0(16) . . . . ?
C12A N5A C9A Pt1A 0(3) . . . . ?
C12A N5A C9A N4A -177.4(16) . . . . ?
C10D N4D C9D Pt1D -176.7(10) . . . . ?
C10D N4D C9D N5D -2.7(17) . . . . ?
C10D N4D C8D N3D 175.1(15) . . . . ?
C10D N4D C8D C7D -8(2) . . . . ?
C14B N5B C9B Pt1B -17(4) . . . . ?
C14B N5B C9B N4B 162(3) . . . . ?
C14B N5B C11B C10B -164(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.66(3)
2 0.34(3)
# start Validation Reply Form
_vrf_PLAT971_0315_et_et2o        
;
PROBLEM: Check Calcd Resid. Dens.  1.18Ang From C1A             4.23 eA-3
RESPONSE:The residue of electron density is caused by the twinning of 
the crystal. In addition, the residue around Pt atoms is that of the 
d-electrons, which are often observed due to the large electron number 
(76 e for Pt2+).
;
_vrf_PLAT342_0315_et_et2o        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.
RESPONSE:This alert is generated because there is a large amount of disorder 
in the structure. In addition, this crystal was twinning.
;
