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

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

data_1N
_database_code_depnum_ccdc_archive 'CCDC 2003915'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N3 O2 Pt'
_chemical_formula_sum            'C19 H13 N3 O2 Pt'
_chemical_formula_weight         510.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H13N3O2Pt
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.00340(10)
_cell_length_b                   12.65020(10)
_cell_length_c                   23.9841(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.4350(10)
_cell_angle_gamma                90
_cell_volume                     3302.36(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20215
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.4810
_cell_measurement_theta_min      3.9300
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    16.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24028
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.726
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -38.00   0.50    0.89    --  -46.37 125.00 -78.00   54
  2  ω   -106.00 -81.00   0.50    0.89    --  -46.37-125.00-156.00   50
  3  ω    -81.00 -56.00   0.50    0.89    --  -46.37-146.00  37.00   50
  4  ω     13.00  95.00   0.50    0.89    --   46.37-125.00-156.00  164
  5  ω     56.00  88.00   0.50    0.89    --   46.37 146.00  88.00   64
  6  ω    -88.00 -63.00   0.50    0.95    --  -84.50 125.00 -78.00   50
  7  ω   -131.00-106.00   0.50    0.95    --  -84.50-146.00  37.00   50
  8  ω     52.00  77.00   0.50    0.95    --  108.56-125.00-156.00   50
  9  ω    100.00 125.00   0.50    0.95    --  108.56 125.00 -78.00   50
 10  ω     83.00 126.00   0.50    0.95    --  108.56-146.00  37.00   86
 11  ω     63.00 125.00   0.50    0.95    --  108.56 146.00  88.00  124
 12  ω   -105.00 -74.00   0.50    0.89    --  -46.37-125.00 -90.00   62
 13  ω     24.00 117.00   0.50    0.89    --   46.37  77.00 -90.00  186
 14  ω     55.00 114.00   0.50    0.89    --   46.37  57.00-180.00  118
 15  ω    -65.00 -27.00   0.50    0.95    --  -84.50  37.00 120.00   76
 16  ω     49.00 107.00   0.50    0.95    --  108.56 -99.00  60.00  116
 17  ω     35.00  69.00   0.50    0.95    --  108.56 -37.00  30.00   68
 18  ω     70.00 122.00   0.50    0.95    --  108.56 -57.00   0.00  104
 19  ω     37.00  68.00   0.50    0.95    --  108.56 -37.00  60.00   62
 20  ω     42.00 108.00   0.50    0.95    --  108.56 -99.00   0.00  132
 21  ω     41.00  66.00   0.50    0.95    --  108.56 -37.00   0.00   50
 22  ω     37.00  62.00   0.50    0.95    --  108.56 -37.00-180.00   50
 23  ω     71.00 178.00   0.50    0.95    --  108.56 125.00 -60.00  214
 24  ω     37.00  63.00   0.50    0.95    --  108.56 -37.00-150.00   52
 25  ω     36.00  61.00   0.50    0.95    --  108.56 -19.00-180.00   50
 26  ω     47.00  72.00   0.50    0.95    --  108.56 -99.00-180.00   50
 27  ω     34.00  74.00   0.50    0.95    --  108.56 -19.00-150.00   80
 28  ω     76.00 107.00   0.50    0.95    --  108.56 -99.00-180.00   62
 29  ω     42.00  74.00   0.50    0.95    --  108.56 -19.00 -60.00   64
;
_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      0.0816344000
_diffrn_orient_matrix_UB_12      0.0560809000
_diffrn_orient_matrix_UB_13      -0.0378655000
_diffrn_orient_matrix_UB_21      -0.0514945000
_diffrn_orient_matrix_UB_22      0.1076578000
_diffrn_orient_matrix_UB_23      0.0152896000
_diffrn_orient_matrix_UB_31      0.1035926000
_diffrn_orient_matrix_UB_32      0.0094355000
_diffrn_orient_matrix_UB_33      0.0504796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5662
_reflns_number_total             5890
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.073
_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)+(0.0375P)²+7.4059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C2(H2A), C28(H28), C3(H3), C31(H31), C14(H14), C15(H15),
 C9(H9), C33(H33), C24(H24), C17(H17), C10(H10), C4(H4), C22(H22), C34(H34),
 C5(H5A), C12(H12), C21(H21), C30(H30), C16(H16), C36(H36), C11(H11), C29(H29),
 C35(H35), C23(H23)
;
_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 0.67503(2) 1.00542(2) 0.50459(2) 0.02803(7) Uani 1 1 d . . . . .
Pt2 Pt 0.84249(2) 0.31274(2) 0.65803(2) 0.02934(7) Uani 1 1 d . . . . .
O3 O 0.7957(3) 0.4399(2) 0.60197(13) 0.0357(7) Uani 1 1 d . . . . .
O1 O 0.6472(3) 1.0883(2) 0.42710(12) 0.0368(7) Uani 1 1 d . . . . .
O2 O 0.6391(3) 1.2555(3) 0.39666(13) 0.0458(8) Uani 1 1 d . . . . .
O4 O 0.8277(4) 0.4981(3) 0.51758(17) 0.0556(10) Uani 1 1 d . . . . .
N1 N 0.7139(3) 0.8636(3) 0.47418(14) 0.0318(8) Uani 1 1 d . . . . .
N6 N 0.9149(3) 0.2605(3) 0.59057(16) 0.0338(8) Uani 1 1 d . . . . .
N2 N 0.7539(3) 0.6936(3) 0.48799(15) 0.0334(8) Uani 1 1 d . . . . .
H2 H 0.768821 0.632648 0.505376 0.040 Uiso 1 1 calc R . . . .
N3 N 0.6203(3) 1.1470(3) 0.53101(14) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.7433(3) 0.3604(3) 0.71697(15) 0.0307(7) Uani 1 1 d . . . . .
N5 N 0.6655(4) 0.3266(3) 0.79501(16) 0.0367(8) Uani 1 1 d . . . . .
H5 H 0.654781 0.297171 0.827167 0.044 Uiso 1 1 calc R . . . .
C27 C 0.6499(4) 0.4322(4) 0.71967(19) 0.0334(9) Uani 1 1 d . . . . .
C1 C 0.7234(4) 0.9266(4) 0.57662(17) 0.0330(9) Uani 1 1 d . . . . .
C7 C 0.7338(4) 0.7864(4) 0.51185(18) 0.0325(9) Uani 1 1 d . . . . .
C38 C 0.8374(4) 0.4310(4) 0.55535(19) 0.0387(10) Uani 1 1 d . . . . .
C19 C 0.6354(4) 1.1876(4) 0.43364(18) 0.0360(10) Uani 1 1 d . . . . .
C18 C 0.6104(4) 1.2229(4) 0.49115(18) 0.0329(9) Uani 1 1 d . . . . .
C20 C 0.8980(4) 0.2060(3) 0.7186(2) 0.0349(10) Uani 1 1 d . . . . .
C37 C 0.8989(4) 0.3283(4) 0.5461(2) 0.0372(10) Uani 1 1 d . . . . .
C2 C 0.7552(4) 0.9678(4) 0.63148(18) 0.0373(10) Uani 1 1 d . . . . .
H2A H 0.749870 1.041769 0.637664 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6033(5) 0.5146(4) 0.6835(2) 0.0382(11) Uani 1 1 d . . . . .
H28 H 0.637344 0.531070 0.650362 0.046 Uiso 1 1 calc R . . . .
C32 C 0.5997(4) 0.4112(4) 0.76896(18) 0.0350(10) Uani 1 1 d . . . . .
C3 C 0.7945(5) 0.9005(5) 0.67686(19) 0.0459(12) Uani 1 1 d . . . . .
H3 H 0.815549 0.929758 0.713481 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7212(4) 0.8195(4) 0.42180(18) 0.0323(9) Uani 1 1 d . . . . .
C31 C 0.5014(5) 0.4676(4) 0.7841(2) 0.0439(11) Uani 1 1 d . . . . .
H31 H 0.467660 0.451863 0.817373 0.053 Uiso 1 1 calc R . . . .
C6 C 0.7430(4) 0.8172(4) 0.57115(18) 0.0348(10) Uani 1 1 d . . . . .
C14 C 0.5848(4) 1.1710(4) 0.58081(19) 0.0352(10) Uani 1 1 d . . . . .
H14 H 0.585998 1.117185 0.608534 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8368(4) 0.2134(4) 0.7669(2) 0.0355(10) Uani 1 1 d . . . . .
C15 C 0.5468(4) 1.2707(4) 0.59287(19) 0.0393(11) Uani 1 1 d . . . . .
H15 H 0.524463 1.285564 0.628853 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7482(4) 0.2982(3) 0.76218(19) 0.0341(10) Uani 1 1 d . . . . .
C13 C 0.7466(4) 0.7120(4) 0.43016(19) 0.0353(10) Uani 1 1 d . . . . .
C9 C 0.7045(4) 0.8634(4) 0.36821(18) 0.0397(11) Uani 1 1 d . . . . .
H9 H 0.687669 0.936494 0.362132 0.048 Uiso 1 1 calc R . . . .
C33 C 0.9605(4) 0.1638(4) 0.5823(2) 0.0433(11) Uani 1 1 d . . . . .
H33 H 0.970906 0.114986 0.612687 0.052 Uiso 1 1 calc R . . . .
C24 C 0.8625(5) 0.1471(4) 0.8133(2) 0.0457(12) Uani 1 1 d . . . . .
H24 H 0.817666 0.153470 0.844136 0.055 Uiso 1 1 calc R . . . .
C17 C 0.5725(5) 1.3243(4) 0.5007(2) 0.0411(11) Uani 1 1 d . . . . .
H17 H 0.568133 1.376350 0.471924 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7138(5) 0.7943(5) 0.3239(2) 0.0456(12) Uani 1 1 d . . . . .
H10 H 0.702423 0.821290 0.286486 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8033(5) 0.7938(5) 0.6698(2) 0.0490(13) Uani 1 1 d . . . . .
H4 H 0.825741 0.749476 0.701667 0.059 Uiso 1 1 calc R . . . .
C22 C 1.0196(5) 0.0665(4) 0.7697(3) 0.0492(13) Uani 1 1 d . . . . .
H22 H 1.084085 0.016184 0.770859 0.059 Uiso 1 1 calc R . . . .
C34 C 0.9924(5) 0.1335(5) 0.5314(3) 0.0507(13) Uani 1 1 d . . . . .
H34 H 1.025278 0.064948 0.527406 0.061 Uiso 1 1 calc R . . . .
C5 C 0.7795(5) 0.7497(4) 0.6159(2) 0.0431(11) Uani 1 1 d . . . . .
H5A H 0.788079 0.675910 0.610210 0.052 Uiso 1 1 calc R . . . .
C12 C 0.7557(5) 0.6431(4) 0.3859(2) 0.0427(11) Uani 1 1 d . . . . .
H12 H 0.772296 0.569917 0.391930 0.051 Uiso 1 1 calc R . . . .
C21 C 0.9941(4) 0.1329(4) 0.7229(2) 0.0438(11) Uani 1 1 d . . . . .
H21 H 1.042892 0.128157 0.693448 0.053 Uiso 1 1 calc R . . . .
C30 C 0.4550(5) 0.5484(5) 0.7479(2) 0.0494(13) Uani 1 1 d . . . . .
H30 H 0.388039 0.589541 0.756576 0.059 Uiso 1 1 calc R . . . .
C16 C 0.5411(4) 1.3492(4) 0.5529(2) 0.0436(11) Uani 1 1 d . . . . .
H16 H 0.516159 1.418780 0.560883 0.052 Uiso 1 1 calc R . . . .
C36 C 0.9297(5) 0.3019(4) 0.4936(2) 0.0477(12) Uani 1 1 d . . . . .
H36 H 0.918805 0.351000 0.463294 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7392(5) 0.6876(5) 0.3322(2) 0.0504(13) Uani 1 1 d . . . . .
H11 H 0.745347 0.643862 0.300567 0.061 Uiso 1 1 calc R . . . .
C29 C 0.5052(5) 0.5703(4) 0.6987(2) 0.0483(13) Uani 1 1 d . . . . .
H29 H 0.470313 0.625711 0.674789 0.058 Uiso 1 1 calc R . . . .
C35 C 0.9773(5) 0.2008(5) 0.4867(3) 0.0575(16) Uani 1 1 d . . . . .
H35 H 0.998662 0.179642 0.451399 0.069 Uiso 1 1 calc R . . . .
C23 C 0.9538(5) 0.0720(4) 0.8143(2) 0.0505(13) Uani 1 1 d . . . . .
H23 H 0.971077 0.024790 0.845284 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.117(3) . ?
Pt1 N1 2.006(4) . ?
Pt1 N3 2.021(4) . ?
Pt1 C1 1.998(4) . ?
Pt2 O3 2.112(3) . ?
Pt2 N6 2.017(4) . ?
Pt2 N4 2.001(4) . ?
Pt2 C20 2.012(5) . ?
O3 C38 1.274(6) . ?
O1 C19 1.274(5) . ?
O2 C19 1.240(6) . ?
O4 C38 1.235(6) . ?
N1 C7 1.326(6) . ?
N1 C8 1.388(5) . ?
N6 C37 1.360(6) . ?
N6 C33 1.347(6) . ?
N2 C7 1.339(6) . ?
N2 C13 1.397(6) . ?
N3 C18 1.348(6) . ?
N3 C14 1.345(6) . ?
N4 C27 1.381(6) . ?
N4 C26 1.335(6) . ?
N5 C32 1.389(6) . ?
N5 C26 1.337(6) . ?
C27 C28 1.403(6) . ?
C27 C32 1.402(7) . ?
C1 C2 1.411(6) . ?
C1 C6 1.409(7) . ?
C7 C6 1.464(6) . ?
C38 C37 1.497(7) . ?
C19 C18 1.513(6) . ?
C18 C17 1.379(7) . ?
C20 C25 1.426(7) . ?
C20 C21 1.397(7) . ?
C37 C36 1.392(7) . ?
C2 C3 1.400(7) . ?
C28 C29 1.382(7) . ?
C32 C31 1.387(7) . ?
C3 C4 1.365(8) . ?
C8 C13 1.396(6) . ?
C8 C9 1.388(6) . ?
C31 C30 1.389(8) . ?
C6 C5 1.385(7) . ?
C14 C15 1.374(7) . ?
C25 C26 1.443(6) . ?
C25 C24 1.389(7) . ?
C15 C16 1.376(8) . ?
C13 C12 1.389(7) . ?
C9 C10 1.392(7) . ?
C33 C34 1.373(8) . ?
C24 C23 1.381(8) . ?
C17 C16 1.382(7) . ?
C10 C11 1.387(8) . ?
C4 C5 1.397(7) . ?
C22 C21 1.398(7) . ?
C22 C23 1.378(8) . ?
C34 C35 1.360(9) . ?
C12 C11 1.393(8) . ?
C30 C29 1.401(8) . ?
C36 C35 1.400(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 O1 97.76(13) . . ?
N1 Pt1 N3 174.71(14) . . ?
N3 Pt1 O1 79.91(13) . . ?
C1 Pt1 O1 172.86(15) . . ?
C1 Pt1 N1 79.88(16) . . ?
C1 Pt1 N3 102.99(17) . . ?
N6 Pt2 O3 80.03(14) . . ?
N4 Pt2 O3 96.50(13) . . ?
N4 Pt2 N6 170.35(14) . . ?
N4 Pt2 C20 80.28(17) . . ?
C20 Pt2 O3 172.37(15) . . ?
C20 Pt2 N6 104.22(18) . . ?
C38 O3 Pt2 113.9(3) . . ?
C19 O1 Pt1 112.6(3) . . ?
C7 N1 Pt1 115.7(3) . . ?
C7 N1 C8 107.1(4) . . ?
C8 N1 Pt1 137.1(3) . . ?
C37 N6 Pt2 113.7(3) . . ?
C33 N6 Pt2 128.0(4) . . ?
C33 N6 C37 117.7(4) . . ?
C7 N2 C13 106.8(4) . . ?
C18 N3 Pt1 113.9(3) . . ?
C14 N3 Pt1 128.1(3) . . ?
C14 N3 C18 117.7(4) . . ?
C27 N4 Pt2 135.9(3) . . ?
C26 N4 Pt2 115.8(3) . . ?
C26 N4 C27 107.0(4) . . ?
C26 N5 C32 107.3(4) . . ?
N4 C27 C28 131.8(4) . . ?
N4 C27 C32 107.6(4) . . ?
C32 C27 C28 120.6(4) . . ?
C2 C1 Pt1 128.3(4) . . ?
C6 C1 Pt1 115.7(3) . . ?
C6 C1 C2 115.4(4) . . ?
N1 C7 N2 112.1(4) . . ?
N1 C7 C6 116.5(4) . . ?
N2 C7 C6 131.0(4) . . ?
O3 C38 C37 115.9(4) . . ?
O4 C38 O3 125.4(5) . . ?
O4 C38 C37 118.7(4) . . ?
O1 C19 C18 116.1(4) . . ?
O2 C19 O1 125.4(4) . . ?
O2 C19 C18 118.5(4) . . ?
N3 C18 C19 115.4(4) . . ?
N3 C18 C17 122.7(4) . . ?
C17 C18 C19 121.8(4) . . ?
C25 C20 Pt2 114.4(3) . . ?
C21 C20 Pt2 130.1(4) . . ?
C21 C20 C25 115.2(4) . . ?
N6 C37 C38 116.1(4) . . ?
N6 C37 C36 122.5(5) . . ?
C36 C37 C38 121.2(5) . . ?
C3 C2 C1 120.4(5) . . ?
C29 C28 C27 116.3(5) . . ?
N5 C32 C27 106.3(4) . . ?
C31 C32 N5 130.9(4) . . ?
C31 C32 C27 122.8(4) . . ?
C4 C3 C2 121.7(5) . . ?
N1 C8 C13 107.4(4) . . ?
C9 C8 N1 131.3(4) . . ?
C9 C8 C13 121.3(4) . . ?
C32 C31 C30 116.4(5) . . ?
C1 C6 C7 111.2(4) . . ?
C5 C6 C1 124.4(4) . . ?
C5 C6 C7 124.0(5) . . ?
N3 C14 C15 122.1(5) . . ?
C20 C25 C26 112.3(4) . . ?
C24 C25 C20 123.1(4) . . ?
C24 C25 C26 124.6(5) . . ?
C14 C15 C16 120.0(4) . . ?
N4 C26 N5 111.7(4) . . ?
N4 C26 C25 116.7(4) . . ?
N5 C26 C25 131.6(4) . . ?
C8 C13 N2 106.7(4) . . ?
C12 C13 N2 130.8(5) . . ?
C12 C13 C8 122.5(4) . . ?
C8 C9 C10 116.2(5) . . ?
N6 C33 C34 122.3(5) . . ?
C23 C24 C25 119.4(5) . . ?
C18 C17 C16 119.0(5) . . ?
C11 C10 C9 122.4(5) . . ?
C3 C4 C5 120.1(5) . . ?
C23 C22 C21 121.8(5) . . ?
C35 C34 C33 120.5(5) . . ?
C6 C5 C4 117.7(5) . . ?
C13 C12 C11 116.0(5) . . ?
C20 C21 C22 121.2(5) . . ?
C31 C30 C29 121.2(5) . . ?
C15 C16 C17 118.4(5) . . ?
C37 C36 C35 118.1(6) . . ?
C10 C11 C12 121.6(5) . . ?
C28 C29 C30 122.7(5) . . ?
C34 C35 C36 118.9(5) . . ?
C22 C23 C24 119.0(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 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_1P-cHex_100K
_database_code_depnum_ccdc_archive 'CCDC 2032282'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2019-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N3 O2 Pt, C2 H4'
_chemical_formula_sum            'C21 H17 N3 O2 Pt'
_chemical_formula_weight         538.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H13N3O2Pt
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.2541(5)
_cell_length_b                   30.2541(5)
_cell_length_c                   10.0134(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7937.4(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.3640
_cell_measurement_theta_min      4.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
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    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8283
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.677
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  71.00   0.50    2.95    --   42.80 -99.00-139.00  126
  2  ω     37.00 100.00   0.50    5.37    --  108.63 -99.00-139.00  126
  3  ω     44.00  71.00   0.50    5.37    --  108.63 -45.00-150.00   54
  4  ω     40.00  65.00   0.50    5.37    --  108.63 -30.00-120.00   50
  5  ω     37.00  63.00   0.50    5.37    --  108.63 -30.00 -90.00   52
  6  ω     38.00  64.00   0.50    5.37    --  108.63 -30.00 -30.00   52
  7  ω     36.00  61.00   0.50    5.37    --  108.63 -27.00 -16.00   50
  8  ω     34.00  59.00   0.50    5.37    --  108.63 -45.00 -30.00   50
  9  ω     37.00  62.00   0.50    5.37    --  108.63 -45.00 -90.00   50
 10  ω     30.00  66.00   0.50    5.37    --  108.63 -30.00-150.00   72
 11  ω     39.00  64.00   0.50    5.37    --  108.63 -30.00-180.00   50
 12  ω     34.00  75.00   0.50    5.37    --  108.63 -45.00  30.00   82
 13  ω     32.00  57.00   0.50    5.37    --  108.63 -30.00  60.00   50
 14  ω     83.00 117.00   0.50    2.95    --   42.80 125.00-180.00   68
 15  ω    -48.00 -19.00   0.50    5.37    --  -84.50  27.00-158.00   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_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0552637000
_diffrn_orient_matrix_UB_12      0.0447845000
_diffrn_orient_matrix_UB_13      -0.0081943000
_diffrn_orient_matrix_UB_21      -0.0035008000
_diffrn_orient_matrix_UB_22      0.0143756000
_diffrn_orient_matrix_UB_23      0.1457351000
_diffrn_orient_matrix_UB_31      0.0197367000
_diffrn_orient_matrix_UB_32      -0.0352888000
_diffrn_orient_matrix_UB_33      0.0486662000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3269
_reflns_number_total             3517
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+30.1977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C2(H2A), C10(H10), C5(H5), C17(H17), C14(H14), C12(H12),
 C16(H16), C15(H15), C11(H11), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.65297(2) 0.67494(2) 0.54721(2) 0.02065(7) Uani 1 1 d . . . . .
O1 O 0.72330(9) 0.67636(10) 0.5406(3) 0.0234(5) Uani 1 1 d . . . . .
O2 O 0.75514(10) 0.62396(10) 0.5468(3) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.62794(12) 0.59862(12) 0.5448(3) 0.0229(6) Uani 1 1 d . . . . .
N1 N 0.68317(12) 0.75064(12) 0.5384(3) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.58846(14) 0.67955(15) 0.5506(4) 0.0247(7) Uani 1 1 d . . . . .
N2 N 0.67542(13) 0.81801(13) 0.4986(3) 0.0261(6) Uani 1 1 d . . . . .
H2 H 0.661541 0.836303 0.482962 0.031 Uiso 1 1 calc R . . . .
C9 C 0.77940(14) 0.79723(15) 0.5603(4) 0.0246(7) Uani 1 1 d . . . . .
H9 H 0.782649 0.768985 0.580517 0.030 Uiso 1 1 calc R . . . .
C6 C 0.59693(15) 0.72949(16) 0.5224(4) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.53807(15) 0.64321(16) 0.5806(4) 0.0282(8) Uani 1 1 d . . . . .
H2A H 0.530568 0.610482 0.604639 0.034 Uiso 1 1 calc R . . . .
C10 C 0.82138(15) 0.84550(15) 0.5514(4) 0.0284(8) Uani 1 1 d . . . . .
H10 H 0.853647 0.849869 0.566670 0.034 Uiso 1 1 calc R . . . .
C7 C 0.65083(15) 0.76722(15) 0.5159(4) 0.0238(7) Uani 1 1 d . . . . .
C5 C 0.55802(16) 0.74087(16) 0.5171(4) 0.0310(8) Uani 1 1 d . . . . .
H5 H 0.565210 0.773850 0.497323 0.037 Uiso 1 1 calc R . . . .
C19 C 0.71922(14) 0.63255(14) 0.5490(3) 0.0223(7) Uani 1 1 d . . . . .
C17 C 0.65656(16) 0.53809(15) 0.5591(4) 0.0287(8) Uani 1 1 d . . . . .
H17 H 0.683339 0.531615 0.569828 0.034 Uiso 1 1 calc R . . . .
C14 C 0.57988(15) 0.55985(16) 0.5275(4) 0.0317(9) Uani 1 1 d . . . . .
H14 H 0.553698 0.567022 0.513929 0.038 Uiso 1 1 calc R . . . .
C8 C 0.73185(14) 0.79268(14) 0.5376(4) 0.0233(7) Uani 1 1 d . . . . .
C13 C 0.72712(15) 0.83559(15) 0.5106(4) 0.0256(7) Uani 1 1 d . . . . .
C18 C 0.66596(14) 0.58808(14) 0.5551(3) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.76964(16) 0.88409(15) 0.4986(4) 0.0302(8) Uani 1 1 d . . . . .
H12 H 0.766538 0.912340 0.477264 0.036 Uiso 1 1 calc R . . . .
C16 C 0.60709(16) 0.49827(15) 0.5469(4) 0.0316(8) Uani 1 1 d . . . . .
H16 H 0.599686 0.464529 0.550221 0.038 Uiso 1 1 calc R . . . .
C15 C 0.56883(15) 0.51016(16) 0.5294(5) 0.0345(9) Uani 1 1 d . . . . .
H15 H 0.535234 0.484061 0.518958 0.041 Uiso 1 1 calc R . . . .
C11 C 0.81680(16) 0.88827(15) 0.5200(4) 0.0302(8) Uani 1 1 d . . . . .
H11 H 0.846112 0.920128 0.513321 0.036 Uiso 1 1 calc R . . . .
C3 C 0.49858(15) 0.65433(17) 0.5759(4) 0.0323(9) Uani 1 1 d . . . . .
H3 H 0.465407 0.629049 0.595971 0.039 Uiso 1 1 calc R . . . .
C4 C 0.50845(16) 0.70291(17) 0.5413(4) 0.0326(9) Uani 1 1 d . . . . .
H4 H 0.481823 0.709806 0.534585 0.039 Uiso 1 1 calc R . . . .
C20 C 0.9589(2) 1.0116(2) 0.7541(10) 0.077(2) Uani 1 1 d . . . . .
H20A H 0.955152 1.012597 0.850084 0.092 Uiso 1 1 calc R . . . .
H20B H 0.934202 1.018759 0.712447 0.092 Uiso 1 1 calc R . . . .
C21 C 0.9471(2) 0.9591(2) 0.7150(9) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.942300 0.955463 0.619017 0.086 Uiso 1 1 calc R . . . .
H21B H 0.915311 0.934412 0.756762 0.086 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.107(2) . ?
Pt1 N3 2.039(3) . ?
Pt1 N1 1.999(3) . ?
Pt1 C1 2.025(4) . ?
O1 C19 1.271(5) . ?
O2 C19 1.237(5) . ?
N3 C14 1.347(5) . ?
N3 C18 1.342(5) . ?
N1 C7 1.323(5) . ?
N1 C8 1.383(5) . ?
C1 C6 1.429(6) . ?
C1 C2 1.396(6) . ?
N2 H2 0.8600 . ?
N2 C7 1.342(5) . ?
N2 C13 1.383(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C8 1.394(5) . ?
C6 C7 1.451(6) . ?
C6 C5 1.383(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.395(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(6) . ?
C19 C18 1.497(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(6) . ?
C17 C16 1.379(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(6) . ?
C8 C13 1.402(5) . ?
C13 C12 1.391(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(6) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.389(7) . ?
C4 H4 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.513(9) 3_675 ?
C20 C21 1.495(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

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 O1 79.76(11) . . ?
N1 Pt1 O1 95.55(12) . . ?
N1 Pt1 N3 174.42(13) . . ?
N1 Pt1 C1 79.98(15) . . ?
C1 Pt1 O1 175.49(13) . . ?
C1 Pt1 N3 104.66(14) . . ?
C19 O1 Pt1 113.9(2) . . ?
C14 N3 Pt1 128.0(3) . . ?
C18 N3 Pt1 113.0(2) . . ?
C18 N3 C14 118.9(3) . . ?
C7 N1 Pt1 116.2(3) . . ?
C7 N1 C8 107.4(3) . . ?
C8 N1 Pt1 136.1(3) . . ?
C6 C1 Pt1 113.6(3) . . ?
C2 C1 Pt1 131.3(3) . . ?
C2 C1 C6 115.0(4) . . ?
C7 N2 H2 126.2 . . ?
C7 N2 C13 107.6(3) . . ?
C13 N2 H2 126.2 . . ?
C10 C9 H9 121.5 . . ?
C10 C9 C8 116.9(3) . . ?
C8 C9 H9 121.5 . . ?
C1 C6 C7 112.2(3) . . ?
C5 C6 C1 123.1(4) . . ?
C5 C6 C7 124.3(4) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2A 118.9 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(4) . . ?
C11 C10 H10 119.1 . . ?
N1 C7 N2 111.4(3) . . ?
N1 C7 C6 116.6(3) . . ?
N2 C7 C6 131.9(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
O1 C19 C18 116.1(3) . . ?
O2 C19 O1 125.5(3) . . ?
O2 C19 C18 118.4(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C15 121.3(4) . . ?
C15 C14 H14 119.3 . . ?
N1 C8 C9 131.4(3) . . ?
N1 C8 C13 107.3(3) . . ?
C9 C8 C13 121.2(4) . . ?
N2 C13 C8 106.3(3) . . ?
N2 C13 C12 132.1(4) . . ?
C12 C13 C8 121.7(4) . . ?
N3 C18 C19 116.6(3) . . ?
N3 C18 C17 121.7(4) . . ?
C17 C18 C19 121.4(3) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 C13 116.8(4) . . ?
C11 C12 H12 121.6 . . ?
C17 C16 H16 121.1 . . ?
C17 C16 C15 117.9(4) . . ?
C15 C16 H16 121.1 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 3_675 . ?
C21 C20 H20B 108.9 3_675 . ?
C21 C20 H20B 108.9 . . ?
C21 C20 C21 113.5(7) . 3_675 ?
C20 C21 C20 113.4(7) . 2_765 ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 2_765 . ?
C20 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 2_765 . ?
H21A C21 H21B 107.7 . . ?

_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 1.856
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_1P
_database_code_depnum_ccdc_archive 'CCDC 2003916'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N3 O2 Pt, 0.67(H2 O)'
_chemical_formula_sum            'C19 H14.33 N3 O2.67 Pt'
_chemical_formula_weight         522.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H13N3O2Pt
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.4714(3)
_cell_length_b                   30.4714(3)
_cell_length_c                   10.04190(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8074.79(18)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.6470
_cell_measurement_theta_min      2.8780
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    14.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8439
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.044
_diffrn_reflns_theta_max         67.044
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 115.00   0.50    1.68    --   42.80 166.00-151.00  122
  2  ω   -131.00 -72.00   0.50    1.59    --  -84.50-123.00  68.00  118
  3  ω    -61.00 -36.00   0.50    1.59    --  -84.50  34.00-154.00   50
  4  ω    115.00 177.00   0.50    1.59    --  108.63 115.00  62.00  124
  5  ω     75.00 115.00   0.50    1.68    --   42.80 125.00-150.00   80
  6  ω     76.00 101.00   0.50    1.68    --   42.80 125.00 -90.00   50
  7  ω     31.00  63.00   0.50    1.59    --  108.63 -30.00-150.00   64
  8  ω     45.00  78.00   0.50    1.59    --  108.63 -45.00   0.00   66
  9  ω     36.00  77.00   0.50    1.59    --  108.63 -45.00 -60.00   82
 10  ω     31.00  57.00   0.50    1.59    --  108.63 -30.00 120.00   52
 11  ω     31.00  56.00   0.50    1.59    --  108.63 -34.00  48.00   50
 12  ω     39.00  65.00   0.50    1.59    --  108.63 -45.00  90.00   52
 13  ω     30.00  57.00   0.50    1.59    --  108.63 -30.00   0.00   54
 14  ω     30.00  60.00   0.50    1.59    --  108.63 -30.00-180.00   60
 15  ω     35.00  61.00   0.50    1.59    --  108.63 -30.00 -90.00   52
;
_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      0.0031769000
_diffrn_orient_matrix_UB_12      -0.0154949000
_diffrn_orient_matrix_UB_13      0.1441478000
_diffrn_orient_matrix_UB_21      -0.0346005000
_diffrn_orient_matrix_UB_22      0.0204672000
_diffrn_orient_matrix_UB_23      0.0464241000
_diffrn_orient_matrix_UB_31      -0.0468840000
_diffrn_orient_matrix_UB_32      -0.0524233000
_diffrn_orient_matrix_UB_33      -0.0245301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3137
_reflns_number_total             3188
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+29.8032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.04
3. Others
 Fixed Sof: O3(0.33333) O4(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C2(H2A), C17(H17), C14(H14), C12(H12), C16(H16), C10(H10),
 C15(H15), C11(H11), C3(H3), C5(H5), C4(H4)
;
_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 0.64353(2) 0.65767(2) 0.29353(2) 0.02864(7) Uani 1 1 d . . . . .
O1 O 0.71201(9) 0.65616(9) 0.3001(2) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.79578(9) 0.70843(10) 0.2895(3) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.59804(11) 0.58261(12) 0.3020(3) 0.0333(6) Uani 1 1 d . . . . .
N3 N 0.69391(11) 0.73309(11) 0.2967(3) 0.0305(6) Uani 1 1 d . . . . .
N2 N 0.52254(12) 0.51557(13) 0.3378(3) 0.0402(7) Uani 1 1 d . . . . .
H2 H 0.490505 0.497416 0.352079 0.048 Uiso 1 1 calc R . . . .
C18 C 0.74265(13) 0.74420(13) 0.2830(3) 0.0293(7) Uani 1 1 d . . . . .
C19 C 0.75149(13) 0.69988(13) 0.2893(3) 0.0295(7) Uani 1 1 d . . . . .
C1 C 0.57542(14) 0.65361(15) 0.2892(4) 0.0365(8) Uani 1 1 d . . . . .
C7 C 0.54895(13) 0.56638(15) 0.3232(4) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.60395(13) 0.54047(13) 0.3017(3) 0.0328(7) Uani 1 1 d . . . . .
C9 C 0.64642(14) 0.53569(15) 0.2804(4) 0.0371(8) Uani 1 1 d . . . . .
H9 H 0.678015 0.563621 0.262328 0.045 Uiso 1 1 calc R . . . .
C2 C 0.56195(15) 0.69004(17) 0.2579(4) 0.0419(9) Uani 1 1 d . . . . .
H2A H 0.587151 0.722299 0.232789 0.050 Uiso 1 1 calc R . . . .
C6 C 0.53373(14) 0.60419(16) 0.3161(4) 0.0390(8) Uani 1 1 d . . . . .
C13 C 0.55614(14) 0.49799(15) 0.3258(4) 0.0382(8) Uani 1 1 d . . . . .
C17 C 0.78216(15) 0.79315(14) 0.2782(4) 0.0367(8) Uani 1 1 d . . . . .
H17 H 0.815140 0.799532 0.267030 0.044 Uiso 1 1 calc R . . . .
C14 C 0.68531(16) 0.77158(16) 0.3135(4) 0.0424(9) Uani 1 1 d . . . . .
H14 H 0.652196 0.764363 0.327698 0.051 Uiso 1 1 calc R . . . .
C12 C 0.54964(16) 0.44966(15) 0.3351(4) 0.0474(10) Uani 1 1 d . . . . .
H12 H 0.518166 0.421565 0.353245 0.057 Uiso 1 1 calc R . . . .
C16 C 0.77293(16) 0.83278(15) 0.2899(4) 0.0436(9) Uani 1 1 d . . . . .
H16 H 0.799108 0.866208 0.284047 0.052 Uiso 1 1 calc R . . . .
C10 C 0.63925(16) 0.48721(15) 0.2876(4) 0.0441(9) Uani 1 1 d . . . . .
H10 H 0.666731 0.482466 0.272909 0.053 Uiso 1 1 calc R . . . .
C15 C 0.72308(17) 0.82121(16) 0.3109(5) 0.0477(10) Uani 1 1 d . . . . .
H15 H 0.715542 0.846989 0.322961 0.057 Uiso 1 1 calc R . . . .
C11 C 0.59221(16) 0.44531(16) 0.3160(5) 0.0493(10) Uani 1 1 d . . . . .
H11 H 0.589350 0.413533 0.322257 0.059 Uiso 1 1 calc R . . . .
C3 C 0.51190(17) 0.6794(2) 0.2633(5) 0.0521(11) Uani 1 1 d . . . . .
H3 H 0.504361 0.704756 0.243293 0.062 Uiso 1 1 calc R . . . .
C5 C 0.48390(16) 0.59361(19) 0.3225(4) 0.0489(10) Uani 1 1 d . . . . .
H5 H 0.457968 0.561125 0.343098 0.059 Uiso 1 1 calc R . . . .
C4 C 0.47334(16) 0.63169(19) 0.2981(5) 0.0527(11) Uani 1 1 d . . . . .
H4 H 0.440233 0.625355 0.304899 0.063 Uiso 1 1 calc R . . . .
O3 O 0.9117(5) 0.9236(7) 0.282(2) 0.139(7) Uani 0.3333 1 d . . P A -1
O4 O 0.9675(11) 1.0011(16) 0.257(3) 0.218(12) Uani 0.3333 1 d . U P B -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
Pt1 O1 2.111(2) . ?
Pt1 N1 1.997(3) . ?
Pt1 N3 2.028(3) . ?
Pt1 C1 2.017(4) . ?
O1 C19 1.277(4) . ?
O2 C19 1.240(4) . ?
N1 C7 1.337(5) . ?
N1 C8 1.383(5) . ?
N3 C18 1.355(4) . ?
N3 C14 1.334(5) . ?
N2 C7 1.349(5) . ?
N2 C13 1.378(5) . ?
C18 C19 1.505(5) . ?
C18 C17 1.371(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.429(6) . ?
C7 C6 1.443(6) . ?
C8 C9 1.389(5) . ?
C8 C13 1.404(5) . ?
C9 C10 1.383(6) . ?
C2 C3 1.393(6) . ?
C6 C5 1.387(6) . ?
C13 C12 1.388(6) . ?
C17 C16 1.375(6) . ?
C14 C15 1.368(6) . ?
C12 C11 1.382(6) . ?
C16 C15 1.393(6) . ?
C10 C11 1.391(6) . ?
C3 C4 1.382(7) . ?
C5 C4 1.372(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 O1 95.81(11) . . ?
N1 Pt1 N3 174.78(12) . . ?
N1 Pt1 C1 80.04(15) . . ?
N3 Pt1 O1 80.08(10) . . ?
C1 Pt1 O1 175.83(13) . . ?
C1 Pt1 N3 104.04(14) . . ?
C19 O1 Pt1 113.6(2) . . ?
C7 N1 Pt1 116.0(3) . . ?
C7 N1 C8 107.3(3) . . ?
C8 N1 Pt1 136.5(2) . . ?
C18 N3 Pt1 113.3(2) . . ?
C14 N3 Pt1 128.9(3) . . ?
C14 N3 C18 117.8(3) . . ?
C7 N2 C13 107.7(3) . . ?
N3 C18 C19 115.9(3) . . ?
N3 C18 C17 122.1(3) . . ?
C17 C18 C19 121.6(3) . . ?
O1 C19 C18 116.2(3) . . ?
O2 C19 O1 125.3(3) . . ?
O2 C19 C18 118.4(3) . . ?
C2 C1 Pt1 131.1(3) . . ?
C2 C1 C6 114.8(3) . . ?
C6 C1 Pt1 114.0(3) . . ?
N1 C7 N2 110.9(3) . . ?
N1 C7 C6 116.3(3) . . ?
N2 C7 C6 132.6(3) . . ?
N1 C8 C9 131.2(3) . . ?
N1 C8 C13 107.4(3) . . ?
C9 C8 C13 121.4(3) . . ?
C10 C9 C8 116.5(3) . . ?
C3 C2 C1 122.0(4) . . ?
C1 C6 C7 112.3(3) . . ?
C5 C6 C1 123.1(4) . . ?
C5 C6 C7 124.3(4) . . ?
N2 C13 C8 106.7(3) . . ?
N2 C13 C12 131.9(4) . . ?
C12 C13 C8 121.5(4) . . ?
C18 C17 C16 119.9(4) . . ?
N3 C14 C15 122.9(4) . . ?
C11 C12 C13 116.7(4) . . ?
C17 C16 C15 117.8(4) . . ?
C9 C10 C11 122.1(4) . . ?
C14 C15 C16 119.4(4) . . ?
C12 C11 C10 121.8(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C5 C6 119.2(4) . . ?
C5 C4 C3 120.0(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_1P-para
_database_code_depnum_ccdc_archive 'CCDC 2003918'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N3 O2 Pt'
_chemical_formula_sum            'C19 H13 N3 O2 Pt'
_chemical_formula_weight         510.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H13N3O2Pt
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.402(2)
_cell_length_b                   30.402(2)
_cell_length_c                   10.0404(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8037.0(13)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    150
_cell_measurement_theta_max      62.5290
_cell_measurement_theta_min      2.8500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12983
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.013
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  24.00   0.50    2.25    --  -46.37  62.00 -36.00  174
  2  ω    -47.00 -11.00   0.50    7.18    --  -84.50  37.00-180.00   72
  3  ω    -81.00 -56.00   0.50    7.18    --  -84.50  62.00 -36.00   50
  4  ω   -113.00 -59.00   0.50    2.25    --  -46.37 -62.00-173.00  108
  5  ω   -136.00-111.00   0.50    7.18    --  -84.50 -62.00-173.00   50
  6  ω     12.00  45.00   0.50    2.25    --   46.37 -62.00-173.00   66
  7  ω     73.00 119.00   0.50    7.18    --  108.56 -62.00-173.00   92
  8  ω     38.00  72.00   0.50    7.18    --  108.56 -62.00-173.00   68
  9  ω     42.00  69.00   0.50    7.18    --  108.56 -37.00-180.00   54
 10  ω     37.00  62.00   0.50    7.18    --  108.56 -37.00-120.00   50
 11  ω     36.00  63.00   0.50    7.18    --  108.56 -37.00-150.00   54
 12  ω     36.00  69.00   0.50    7.18    --  108.56 -37.00 -30.00   66
 13  ω     38.00  69.00   0.50    7.18    --  108.56 -37.00   0.00   62
 14  ω     39.00  68.00   0.50    7.18    --  108.56 -37.00  30.00   58
 15  ω     42.00  76.00   0.50    7.18    --  108.56 -19.00  30.00   68
 16  ω     36.00  68.00   0.50    7.18    --  108.56 -19.00   0.00   64
 17  ω     37.00  67.00   0.50    7.18    --  108.56 -37.00  60.00   60
 18  ω     66.00  93.00   0.50    7.18    --  108.56 -99.00  60.00   54
 19  ω     35.00  65.00   0.50    7.18    --  108.56 -19.00 150.00   60
 20  ω    139.00 176.00   0.50    7.18    --  108.56  62.00 -36.00   74
 21  ω     78.00 118.00   0.50    2.25    --   46.37 125.00-180.00   80
;
_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      -0.0341254333
_diffrn_orient_matrix_UB_12      -0.0112811667
_diffrn_orient_matrix_UB_13      0.1234019333
_diffrn_orient_matrix_UB_21      -0.0452478333
_diffrn_orient_matrix_UB_22      -0.0418749667
_diffrn_orient_matrix_UB_23      -0.0776967667
_diffrn_orient_matrix_UB_31      0.0145125333
_diffrn_orient_matrix_UB_32      -0.0392733333
_diffrn_orient_matrix_UB_33      0.0476595667
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2741
_reflns_number_total             3526
_reflns_odcompleteness_completeness 96.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.293
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.086
_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)+(0.0555P)²+160.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C12(H12), C17(H17), C14(H14), C5(H5), C16(H16), C3(H3),
 C10(H10), C2(H2A), C11(H11), C4(H4), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.32507(2) 0.34713(2) 0.53948(5) 0.04092(19) Uani 1 1 d . . . . .
O1 O 0.3240(3) 0.2777(3) 0.5337(8) 0.0417(19) Uani 1 1 d . . . . .
O2 O 0.3762(3) 0.2451(3) 0.5420(10) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.4018(4) 0.3724(4) 0.5369(10) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.2504(4) 0.3183(4) 0.5331(10) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.1831(5) 0.3259(5) 0.4961(11) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.165240 0.340141 0.481114 0.063 Uiso 1 1 calc R . . . .
C9 C 0.2028(5) 0.2227(5) 0.5528(13) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.230816 0.219236 0.571746 0.060 Uiso 1 1 calc R . . . .
C18 C 0.4109(4) 0.3341(5) 0.5509(12) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.2334(5) 0.3498(5) 0.5129(13) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.1649(6) 0.2744(6) 0.5072(14) 0.054(3) Uani 1 1 d . . . . .
C1 C 0.3204(6) 0.4115(6) 0.5455(14) 0.056(4) Uani 1 1 d . . . . .
C12 C 0.1166(5) 0.2332(6) 0.4994(16) 0.057(4) Uani 1 1 d . . . . .
H12 H 0.088606 0.237107 0.483625 0.068 Uiso 1 1 calc R . . . .
C17 C 0.4604(5) 0.3435(5) 0.5552(14) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.466747 0.316780 0.566476 0.059 Uiso 1 1 calc R . . . .
C14 C 0.4394(5) 0.4194(5) 0.5194(16) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.431967 0.445181 0.504330 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2592(6) 0.4425(6) 0.5097(15) 0.057(4) Uani 1 1 d . . . . .
H5 H 0.226542 0.435954 0.489974 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2083(5) 0.2700(5) 0.5308(12) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.2716(5) 0.4041(5) 0.5163(13) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.3663(5) 0.2804(4) 0.5428(11) 0.038(3) Uani 1 1 d . . . . .
C16 C 0.4995(6) 0.3918(6) 0.5427(15) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.532887 0.398597 0.547258 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3466(7) 0.5010(6) 0.5697(16) 0.069(5) Uani 1 1 d . . . . .
H3 H 0.372008 0.533706 0.591812 0.083 Uiso 1 1 calc R . . . .
C10 C 0.1543(6) 0.1803(6) 0.5459(17) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.150026 0.148203 0.561076 0.079 Uiso 1 1 calc R . . . .
C2 C 0.3568(6) 0.4608(5) 0.5721(15) 0.057(4) Uani 1 1 d . . . . .
H2A H 0.389477 0.467871 0.592559 0.068 Uiso 1 1 calc R . . . .
C11 C 0.1114(6) 0.1850(7) 0.5164(18) 0.069(4) Uani 1 1 d . . . . .
H11 H 0.079595 0.156097 0.508288 0.083 Uiso 1 1 calc R . . . .
C4 C 0.2999(7) 0.4923(6) 0.5353(16) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.294262 0.519580 0.528194 0.079 Uiso 1 1 calc R . . . .
C15 C 0.4892(6) 0.4310(5) 0.5229(16) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.515448 0.464312 0.512359 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.096(8) . ?
Pt1 N3 2.058(10) . ?
Pt1 N1 1.984(9) . ?
Pt1 C1 2.032(14) . ?
O1 C19 1.252(15) . ?
O2 C19 1.252(14) . ?
N3 C18 1.330(16) . ?
N3 C14 1.322(16) . ?
N1 C7 1.310(16) . ?
N1 C8 1.384(16) . ?
N2 H2 0.8600 . ?
N2 C7 1.336(16) . ?
N2 C13 1.382(19) . ?
C9 H9 0.9300 . ?
C9 C8 1.378(19) . ?
C9 C10 1.39(2) . ?
C18 C17 1.387(18) . ?
C18 C19 1.515(16) . ?
C7 C6 1.469(19) . ?
C13 C12 1.38(2) . ?
C13 C8 1.411(18) . ?
C1 C6 1.42(2) . ?
C1 C2 1.37(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.40(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.36(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(19) . ?
C5 C4 1.42(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.39(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.40(2) . ?
C3 C4 1.35(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.41(2) . ?
C2 H2A 0.9300 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?

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 O1 79.6(4) . . ?
N1 Pt1 O1 96.6(4) . . ?
N1 Pt1 N3 175.5(4) . . ?
N1 Pt1 C1 79.1(6) . . ?
C1 Pt1 O1 175.8(5) . . ?
C1 Pt1 N3 104.6(5) . . ?
C19 O1 Pt1 115.7(7) . . ?
C18 N3 Pt1 111.4(8) . . ?
C14 N3 Pt1 127.7(10) . . ?
C14 N3 C18 120.9(11) . . ?
C7 N1 Pt1 117.6(8) . . ?
C7 N1 C8 106.3(10) . . ?
C8 N1 Pt1 135.7(8) . . ?
C7 N2 H2 126.1 . . ?
C7 N2 C13 107.8(11) . . ?
C13 N2 H2 126.1 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(14) . . ?
C10 C9 H9 120.7 . . ?
N3 C18 C17 120.2(11) . . ?
N3 C18 C19 118.2(10) . . ?
C17 C18 C19 121.0(11) . . ?
N1 C7 N2 112.6(12) . . ?
N1 C7 C6 116.1(10) . . ?
N2 C7 C6 131.2(12) . . ?
N2 C13 C8 105.0(13) . . ?
C12 C13 N2 131.8(13) . . ?
C12 C13 C8 123.2(14) . . ?
C6 C1 Pt1 114.4(11) . . ?
C2 C1 Pt1 130.7(12) . . ?
C2 C1 C6 114.9(13) . . ?
C13 C12 H12 121.5 . . ?
C13 C12 C11 117.0(14) . . ?
C11 C12 H12 121.5 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.5(13) . . ?
C16 C17 H17 120.2 . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C15 121.4(14) . . ?
C15 C14 H14 119.3 . . ?
C6 C5 H5 122.4 . . ?
C6 C5 C4 115.2(14) . . ?
C4 C5 H5 122.4 . . ?
N1 C8 C13 108.3(12) . . ?
C9 C8 N1 132.1(12) . . ?
C9 C8 C13 119.5(13) . . ?
C1 C6 C7 111.0(11) . . ?
C5 C6 C7 123.2(13) . . ?
C5 C6 C1 125.2(14) . . ?
O1 C19 C18 114.2(10) . . ?
O2 C19 O1 128.5(11) . . ?
O2 C19 C18 117.2(11) . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(14) . . ?
C15 C16 H16 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(16) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(16) . . ?
C11 C10 H10 119.4 . . ?
C1 C2 C3 122.8(16) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C12 C11 C10 120.3(16) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.8(15) . . ?
C3 C4 H4 119.1 . . ?
C14 C15 C16 118.4(13) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 4 18.220

_platon_squeeze_details          
;
TITL ptbimpic_para_a.res in R-3
CELL   30.4020   30.4020   10.0404     90.00     90.00    120.00
SPGR R-3
# Solvent Accessible Volume =      1409
# Electrons Found in S.A.V. =       467
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.672 0.657 0.558 !       3.06 eA-3
C102 0.961 0.939 0.377 !       2.40 eA-3
C103 0.266 0.612 0.368 !       2.13 eA-3
C104 0.663 0.267 0.375 !       1.95 eA-3
C105 1.001 0.024 0.618 !       1.92 eA-3
Q106 0.680 0.994 0.184 !       1.86 eA-3
Q107 0.657 0.019 0.313 !       1.83 eA-3
C108 0.280 0.665 0.066 !       1.77 eA-3
C109 0.602 0.313 0.467 !       1.76 eA-3
C110 0.664 0.350 0.980 !       1.76 eA-3
C111 1.000 1.001 0.471 !       1.75 eA-3
C112 0.664 0.297 0.811 !       1.74 eA-3
C113 0.297 0.617 0.378 !       1.74 eA-3
C114 0.670 0.336 0.185 !       1.72 eA-3
Q115 0.022 0.672 0.318 !       1.69 eA-3
C116 0.243 0.602 0.292 !       1.69 eA-3
C117 0.992 0.943 0.750 !       1.68 eA-3
C118 0.008 0.971 0.091 !       1.67 eA-3
C119 0.039 0.058 0.931 !       1.67 eA-3
Q120 0.367 0.415 0.529 !       1.61 eA-3
C121 0.649 0.382 0.843 !       1.60 eA-3
C122 0.351 0.618 0.157 !       1.60 eA-3
C123 0.719 0.346 0.499 !       1.53 eA-3
C124 0.299 0.703 0.370 !       1.50 eA-3
C125 0.663 0.338 0.033 !       1.49 eA-3
C126 0.665 0.336 0.274 !       1.48 eA-3
C127 0.962 0.891 0.128 !       1.47 eA-3
C128 0.031 0.039 0.188 !       1.47 eA-3
C129 0.984 0.953-0.001 !       1.47 eA-3
C130 0.009 0.968 0.188 !       1.47 eA-3
C131 0.696 0.373 0.520 !       1.47 eA-3
C132 0.994 0.923 0.150 !       1.46 eA-3
C133 0.624 0.358 0.460 !       1.45 eA-3
C134 0.296 0.654 0.693 !       1.44 eA-3
C135 0.321 0.726 0.438 !       1.43 eA-3
C136 0.983 0.970 0.775 !       1.41 eA-3
C137 0.273 0.711 0.845 !       1.40 eA-3
C138 0.438 0.727 0.849 !       1.40 eA-3
C139 0.340 0.750 0.502 !       1.37 eA-3
Q140 0.257 0.537 0.062 !       1.37 eA-3
Q141 0.306 0.304 0.341 !       1.37 eA-3
C142 0.414 0.747 0.819 !       1.36 eA-3
Q143 1.002 0.306 0.467 !       1.34 eA-3
Q144 0.953 0.648 0.316 !       1.33 eA-3
C145 0.110 0.042 0.718 !       1.32 eA-3
C146 0.983 0.028 0.286 !       1.29 eA-3
C147 0.921 0.927 0.407 !       1.28 eA-3
C148 0.070 0.990 0.405 !       1.28 eA-3
Q149 0.018 0.882 0.407 !       1.27 eA-3
Q150 0.758 0.399 0.308 !       1.26 eA-3
C151 0.680 0.416 0.717 !       1.26 eA-3
Q152 0.475 0.774 0.937 !       1.25 eA-3
Q153 0.515 0.353 0.280 !       1.25 eA-3
C154 0.352 0.687 0.466 !       1.24 eA-3
C155 0.427 0.751 0.874 !       1.24 eA-3
C156 0.264 0.663 0.535 !       1.19 eA-3
C157 0.415 0.766 0.804 !       1.18 eA-3
C158 1.000 0.920 0.707 !       1.18 eA-3
C159 0.916 0.977 0.773 !       1.17 eA-3
C160 0.717 0.438 0.037 !       1.17 eA-3
C161 0.391 0.710 0.310 !       1.17 eA-3
Q162 0.773 0.385 0.629 !       1.16 eA-3
Q163 0.968 0.889 0.326 !       1.16 eA-3
Q164 0.389 0.096 0.470 !       1.15 eA-3
C165 0.228 0.577 0.379 !       1.14 eA-3
C166 0.254 0.632 0.875 !       1.13 eA-3
Q167 0.571 0.205 0.370 !       1.13 eA-3
C168 0.705 0.402 0.842 !       1.13 eA-3
Q169 0.148 0.397 0.219 !       1.12 eA-3
Q170 0.641 0.883 0.156 !       1.12 eA-3
Q171 0.202 0.649 0.946 !       1.11 eA-3
Q172 0.448 0.798 0.935 !       1.11 eA-3
Q173 0.633 0.805 0.130 !       1.11 eA-3
C174 0.984 0.953 0.570 !       1.09 eA-3
Q175 0.437 0.092 0.844 !       1.07 eA-3
C176 0.987 0.069 0.646 !       1.07 eA-3
Q177 0.329 0.741 0.777 !       1.05 eA-3
Q178 0.061 0.671 0.311 !       1.04 eA-3
Q179 0.939 0.329 0.689 !       1.04 eA-3
Q180 0.774 0.462 0.082 !       1.04 eA-3
Q181 0.139 0.717 0.165 !       1.03 eA-3
Q182 0.180 0.470 0.375 !       1.03 eA-3
Q183 0.711 0.029 0.254 !       1.02 eA-3
Q184 0.297 0.722 0.121 !       1.01 eA-3
Q185 0.084 0.546 0.443 !       1.01 eA-3
Q186 0.077 0.110 0.025 !       1.01 eA-3
Q187 0.609 0.539 0.193 !       0.99 eA-3
Q188 0.547 0.905 0.872 !       0.99 eA-3
Q189 0.344 0.070 0.012 !       0.99 eA-3
Q190 0.891 0.949 0.714 !       0.99 eA-3
C191 0.360 0.768-0.002 !       0.98 eA-3
Q192 0.467 0.749 0.728 !       0.97 eA-3
Q193 0.711 0.631 0.806 !       0.96 eA-3
Q194 0.111 0.476 0.088 !       0.96 eA-3
Q195 0.101 0.631 0.093 !       0.96 eA-3
Q196 0.415 0.969 0.058 !       0.95 eA-3
Q197 0.031 0.587 0.940 !       0.95 eA-3
Q198 0.272 0.750 0.383 !       0.95 eA-3
Q199 0.255 0.289 0.098 !       0.94 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 472 157 ' '
2 0.333 0.667 0.913 468 156 ' '
3 0.667 0.333 0.580 469 156 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.649

# start Validation Reply Form
_vrf_PLAT342_1P-para             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02317 Ang.  
RESPONSE: It would be due to the low crystallinity of the sample. 
However, the  reflection/parameter and the obtained R factors of 
the refinement were sufficient to give a reliable structure. 
Therefore, we suppose the obtained structure is correct.
;
# 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_1P-cHex
_database_code_depnum_ccdc_archive 'CCDC 2003917'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_audit_creation_date             2020-05-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_a_audit_contact_author_address  
;

    Department of Chemistry
    Faculty of Science
    Hokkaido University
    North-10 West-8, Kita-ku
    Sapporo 060-0810, Japan
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N3 O2 Pt, C2 H4'
_chemical_formula_sum            'C21 H17 N3 O2 Pt'
_chemical_formula_weight         538.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H13N3O2Pt
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.2896(3)
_cell_length_b                   30.2896(3)
_cell_length_c                   10.05700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7990.72(18)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.0840
_cell_measurement_theta_min      2.9080
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    14.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8545
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.361
_diffrn_reflns_theta_min         2.918
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  46.00   0.50    5.23    --   46.37 -68.00  15.00  126
  2  ω     36.00  68.00   0.50   19.22    --  108.56 -37.00   0.00   64
  3  ω     41.00  68.00   0.50   19.22    --  108.56 -19.00 -60.00   54
  4  ω     42.00  68.00   0.50   19.22    --  108.56 -37.00 -60.00   52
  5  ω     34.00  65.00   0.50   19.22    --  108.56 -19.00 -90.00   62
  6  ω     35.00  63.00   0.50   19.22    --  108.56 -37.00-150.00   56
  7  ω     34.00  60.00   0.50   19.22    --  108.56 -19.00-150.00   52
  8  ω     40.00  69.00   0.50   19.22    --  108.56 -37.00-180.00   58
  9  ω    139.00 166.00   0.50   19.22    --  108.56  61.00   9.00   54
 10  ω     99.00 133.00   0.50   19.22    --  108.56  61.00   9.00   68
 11  ω     73.00 112.00   0.50    5.23    --   46.37 125.00   0.00   78
 12  ω     33.00  60.00   0.50   19.22    --  108.56 -19.00  60.00   54
 13  ω     36.00  63.00   0.50   19.22    --  108.56 -37.00  60.00   54
 14  ω     35.00  69.00   0.50   19.22    --  108.56 -37.00  30.00   68
 15  ω    -73.00 -48.00   0.50   19.22    --  -84.50  61.00   9.00   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_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3416
_reflns_number_total             3584
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.087
_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)+(0.0521P)²+15.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C21B-C21B_$1
 2.515 with sigma of 0.04
 C21A-C21A_$1
 2.515 with sigma of 0.04
 C20B-C20B_$1
 2.515 with sigma of 0.04
 C20A-C20A_$1
 2.515 with sigma of 0.04
 C20B-C21B \\sim C21B-C20B_$1 \\sim C20A-C21A \\sim C21A-C20A_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20A \\sim C21A \\sim C20B \\sim C21B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 C20A, C21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(1)
 Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(C21B)=Sof(H21A)=Sof(H21B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C20B(H20A,H20B), C21B(H21A,H21B), C20A(H20C,H20D), C21A(H21C,H21D)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C17(H17), C12(H12), C9(H9), C10(H10), C14(H14), C15(H15),
 C5(H5), C3(H3), C16(H16), C11(H11), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.34706(2) 0.32520(2) 0.45333(2) 0.02749(8) Uani 1 1 d . . . . .
O1 O 0.27676(9) 0.32350(9) 0.4597(2) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.24486(10) 0.37597(10) 0.4547(3) 0.0378(6) Uani 1 1 d . . . . .
N3 N 0.37168(11) 0.40098(11) 0.4551(3) 0.0300(6) Uani 1 1 d . . . . .
N1 N 0.31699(11) 0.24958(11) 0.4623(3) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.32490(13) 0.18213(12) 0.5022(3) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.339178 0.163499 0.517838 0.042 Uiso 1 1 calc R U . . .
C1 C 0.41149(14) 0.32086(15) 0.4497(3) 0.0321(7) Uani 1 1 d . . . . .
C19 C 0.28047(13) 0.36715(13) 0.4521(3) 0.0288(6) Uani 1 1 d . . . . .
C18 C 0.33412(13) 0.41210(13) 0.4457(3) 0.0298(7) Uani 1 1 d . . . . .
C13 C 0.27311(14) 0.16479(15) 0.4909(4) 0.0342(7) Uani 1 1 d . . . . .
C2 C 0.46185(15) 0.35700(16) 0.4206(4) 0.0388(8) Uani 1 1 d . . . . .
H2A H 0.469701 0.390465 0.396343 0.047 Uiso 1 1 calc R U . . .
C6 C 0.40332(14) 0.27084(15) 0.4772(4) 0.0347(7) Uani 1 1 d . . . . .
C17 C 0.34309(15) 0.46150(14) 0.4413(4) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.315599 0.467854 0.430644 0.043 Uiso 1 1 calc R U . . .
C12 C 0.23085(16) 0.11633(15) 0.5012(4) 0.0416(8) Uani 1 1 d . . . . .
H12 H 0.234158 0.087444 0.521028 0.050 Uiso 1 1 calc R U . . .
C9 C 0.22088(14) 0.20291(14) 0.4414(4) 0.0335(7) Uani 1 1 d . . . . .
H9 H 0.217533 0.231703 0.420721 0.040 Uiso 1 1 calc R U . . .
C7 C 0.34909(14) 0.23303(14) 0.4846(3) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.17886(15) 0.15463(14) 0.4501(4) 0.0372(8) Uani 1 1 d . . . . .
H10 H 0.145916 0.150132 0.434615 0.045 Uiso 1 1 calc R U . . .
C8 C 0.26834(14) 0.20759(14) 0.4642(3) 0.0304(7) Uani 1 1 d . . . . .
C14 C 0.41982(14) 0.44043(16) 0.4709(4) 0.0412(9) Uani 1 1 d . . . . .
H14 H 0.446783 0.433382 0.483248 0.049 Uiso 1 1 calc R U . . .
C15 C 0.43077(15) 0.48985(16) 0.4697(5) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.465026 0.516479 0.480620 0.056 Uiso 1 1 calc R U . . .
C5 C 0.44204(15) 0.25930(16) 0.4837(4) 0.0402(8) Uani 1 1 d . . . . .
H5 H 0.434794 0.225748 0.504650 0.048 Uiso 1 1 calc R U . . .
C3 C 0.50097(15) 0.34566(18) 0.4259(4) 0.0431(9) Uani 1 1 d . . . . .
H3 H 0.534878 0.371506 0.406309 0.052 Uiso 1 1 calc R U . . .
C16 C 0.39266(15) 0.50170(15) 0.4527(4) 0.0415(8) Uani 1 1 d . . . . .
H16 H 0.400109 0.536090 0.448973 0.050 Uiso 1 1 calc R U . . .
C11 C 0.18357(16) 0.11206(16) 0.4813(4) 0.0433(9) Uani 1 1 d . . . . .
H11 H 0.153710 0.079566 0.488845 0.052 Uiso 1 1 calc R U . . .
C4 C 0.49128(15) 0.29736(18) 0.4592(5) 0.0452(9) Uani 1 1 d . . . . .
H4 H 0.518544 0.290441 0.465247 0.054 Uiso 1 1 calc R U . . .
C20B C 0.6154(8) 0.2931(10) 0.492(7) 0.124(14) Uani 0.22(2) 1 d D U P A 2
H20A H 0.584115 0.268642 0.539909 0.149 Uiso 0.22(2) 1 calc R U P A 2
H20B H 0.608107 0.287377 0.395517 0.149 Uiso 0.22(2) 1 calc R U P A 2
C21B C 0.6553(12) 0.2817(8) 0.524(6) 0.090(9) Uani 0.22(2) 1 d D U P A 2
H21A H 0.648595 0.250533 0.474871 0.109 Uiso 0.22(2) 1 calc R U P A 2
H21B H 0.653675 0.274109 0.619919 0.109 Uiso 0.22(2) 1 calc R U P A 2
C20A C 0.6143(3) 0.2922(3) 0.5950(18) 0.095(4) Uani 0.78(2) 1 d D U P A 1
H20C H 0.585017 0.269238 0.651920 0.114 Uiso 0.78(2) 1 calc R U P A 1
H20D H 0.603199 0.283501 0.501363 0.114 Uiso 0.78(2) 1 calc R U P A 1
C21A C 0.6555(3) 0.2814(3) 0.6191(17) 0.091(4) Uani 0.78(2) 1 d D U P A 1
H21C H 0.649143 0.251959 0.563023 0.109 Uiso 0.78(2) 1 calc R U P A 1
H21D H 0.653146 0.270593 0.712913 0.109 Uiso 0.78(2) 1 calc R U P A 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 O1 2.105(2) . ?
Pt1 N3 2.028(3) . ?
Pt1 N1 1.999(3) . ?
Pt1 C1 2.021(3) . ?
O1 C19 1.272(4) . ?
O2 C19 1.234(4) . ?
N3 C18 1.342(5) . ?
N3 C14 1.355(5) . ?
N1 C7 1.317(5) . ?
N1 C8 1.384(5) . ?
N2 H2 0.8800 . ?
N2 C13 1.388(5) . ?
N2 C7 1.347(5) . ?
C1 C2 1.393(5) . ?
C1 C6 1.435(6) . ?
C19 C18 1.512(5) . ?
C18 C17 1.381(5) . ?
C13 C12 1.387(6) . ?
C13 C8 1.400(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.390(6) . ?
C6 C7 1.461(5) . ?
C6 C5 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C9 C8 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.450(17) . ?
C20B C21B 1.460(17) 3_665 ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.460(10) . ?
C20A C21A 1.461(10) 3_665 ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?

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 O1 79.77(11) . . ?
N1 Pt1 O1 95.44(11) . . ?
N1 Pt1 N3 174.38(12) . . ?
N1 Pt1 C1 80.09(14) . . ?
C1 Pt1 O1 175.50(13) . . ?
C1 Pt1 N3 104.67(14) . . ?
C19 O1 Pt1 114.2(2) . . ?
C18 N3 Pt1 113.9(2) . . ?
C18 N3 C14 117.4(3) . . ?
C14 N3 Pt1 128.6(3) . . ?
C7 N1 Pt1 116.3(3) . . ?
C7 N1 C8 107.3(3) . . ?
C8 N1 Pt1 136.0(2) . . ?
C13 N2 H2 126.6 . . ?
C7 N2 H2 126.6 . . ?
C7 N2 C13 106.7(3) . . ?
C2 C1 Pt1 131.8(3) . . ?
C2 C1 C6 114.4(3) . . ?
C6 C1 Pt1 113.8(3) . . ?
O1 C19 C18 115.8(3) . . ?
O2 C19 O1 126.2(3) . . ?
O2 C19 C18 117.9(3) . . ?
N3 C18 C19 115.8(3) . . ?
N3 C18 C17 122.8(3) . . ?
C17 C18 C19 121.2(3) . . ?
N2 C13 C8 106.6(3) . . ?
C12 C13 N2 131.6(3) . . ?
C12 C13 C8 121.8(3) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2A 118.9 . . ?
C1 C6 C7 111.7(3) . . ?
C5 C6 C1 123.8(4) . . ?
C5 C6 C7 124.3(4) . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C13 C12 H12 121.6 . . ?
C11 C12 C13 116.8(4) . . ?
C11 C12 H12 121.6 . . ?
C10 C9 H9 121.4 . . ?
C10 C9 C8 117.1(3) . . ?
C8 C9 H9 121.4 . . ?
N1 C7 N2 112.1(3) . . ?
N1 C7 C6 116.6(3) . . ?
N2 C7 C6 131.2(3) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
N1 C8 C13 107.4(3) . . ?
N1 C8 C9 131.5(3) . . ?
C9 C8 C13 121.1(3) . . ?
N3 C14 H14 118.9 . . ?
N3 C14 C15 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5 120.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C17 C16 H16 121.3 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 H16 121.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
H20A C20B H20B 107.4 . . ?
C21B C20B H20A 108.3 3_665 . ?
C21B C20B H20A 108.3 . . ?
C21B C20B H20B 108.3 . . ?
C21B C20B H20B 108.3 3_665 . ?
C21B C20B C21B 116(3) . 3_665 ?
C20B C21B H21A 108.6 . . ?
C20B C21B H21A 108.6 2_655 . ?
C20B C21B H21B 108.6 . . ?
C20B C21B H21B 108.6 2_655 . ?
H21A C21B H21B 107.6 . . ?
H20C C20A H20D 107.3 . . ?
C21A C20A H20C 108.2 . . ?
C21A C20A H20C 108.2 3_665 . ?
C21A C20A H20D 108.2 3_665 . ?
C21A C20A H20D 108.2 . . ?
C21A C20A C21A 116.4(9) . 3_665 ?
C20A C21A C20A 118.2(9) . 2_655 ?
C20A C21A H21C 107.8 . . ?
C20A C21A H21C 107.8 2_655 . ?
C20A C21A H21D 107.8 2_655 . ?
C20A C21A H21D 107.8 . . ?
H21C C21A H21D 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C19 O2 -179.4(3) . . . . ?
Pt1 O1 C19 C18 -2.4(4) . . . . ?
Pt1 N3 C18 C19 7.1(4) . . . . ?
Pt1 N3 C18 C17 -178.1(3) . . . . ?
Pt1 N3 C14 C15 179.9(3) . . . . ?
Pt1 N1 C7 N2 173.8(2) . . . . ?
Pt1 N1 C7 C6 -10.2(4) . . . . ?
Pt1 N1 C8 C13 -171.6(3) . . . . ?
Pt1 N1 C8 C9 10.5(6) . . . . ?
Pt1 C1 C2 C3 179.2(3) . . . . ?
Pt1 C1 C6 C7 7.4(4) . . . . ?
Pt1 C1 C6 C5 -178.1(3) . . . . ?
O1 C19 C18 N3 -3.0(5) . . . . ?
O1 C19 C18 C17 -178.0(3) . . . . ?
O2 C19 C18 N3 174.2(3) . . . . ?
O2 C19 C18 C17 -0.8(5) . . . . ?
N3 C18 C17 C16 -2.8(6) . . . . ?
N3 C14 C15 C16 0.3(7) . . . . ?
N2 C13 C12 C11 -178.6(4) . . . . ?
N2 C13 C8 N1 -1.0(4) . . . . ?
N2 C13 C8 C9 177.2(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C1 C6 C7 N1 1.7(5) . . . . ?
C1 C6 C7 N2 176.7(4) . . . . ?
C1 C6 C5 C4 -1.7(6) . . . . ?
C19 C18 C17 C16 171.8(3) . . . . ?
C18 N3 C14 C15 -3.8(6) . . . . ?
C18 C17 C16 C15 -0.8(6) . . . . ?
C13 N2 C7 N1 -0.3(4) . . . . ?
C13 N2 C7 C6 -175.5(4) . . . . ?
C13 C12 C11 C10 0.9(6) . . . . ?
C2 C1 C6 C7 -170.3(3) . . . . ?
C2 C1 C6 C5 4.2(5) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C6 C1 C2 C3 -3.6(5) . . . . ?
C6 C5 C4 C3 -1.5(6) . . . . ?
C12 C13 C8 N1 179.1(3) . . . . ?
C12 C13 C8 C9 -2.7(6) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
C7 N1 C8 C13 0.8(4) . . . . ?
C7 N1 C8 C9 -177.1(4) . . . . ?
C7 N2 C13 C12 -179.3(4) . . . . ?
C7 N2 C13 C8 0.8(4) . . . . ?
C7 C6 C5 C4 172.1(4) . . . . ?
C10 C9 C8 N1 179.5(4) . . . . ?
C10 C9 C8 C13 1.8(5) . . . . ?
C8 N1 C7 N2 -0.3(4) . . . . ?
C8 N1 C7 C6 175.6(3) . . . . ?
C8 C13 C12 C11 1.2(6) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C14 N3 C18 C19 -169.8(3) . . . . ?
C14 N3 C18 C17 5.0(5) . . . . ?
C14 C15 C16 C17 2.0(7) . . . . ?
C5 C6 C7 N1 -172.8(3) . . . . ?
C5 C6 C7 N2 2.2(6) . . . . ?
C21B C20B C21B C20B -42(8) 3_665 . . 2_655 ?
C21A C20A C21A C20A -32(3) 3_665 . . 2_655 ?


_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
;
