# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rjj
_audit_block_doi                 10.5517/ccdc.csd.cc2kdg6n
_database_code_depnum_ccdc_archive 'CCDC 2365461'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        R-ABA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C4 H10 N O2'
_chemical_formula_sum            'C15 H18 Cl2 N2 O2 Pt'
_chemical_formula_weight         524.30
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.74920(10)
_cell_length_b                   7.66790(10)
_cell_length_c                   16.92060(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.6330(10)
_cell_angle_gamma                90
_cell_volume                     1733.64(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16556
_cell_measurement_temperature    297.99(10)
_cell_measurement_theta_max      75.9400
_cell_measurement_theta_min      4.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       
'ABACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 'slowly evaperate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.151
_diffrn_reflns_theta_min         4.731
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  41.00   0.50    0.50    --    0.00  14.00  22.00   52
  2  ω     53.00  78.00   0.50    0.50    --  101.90 -14.00-148.00   50
  3  ω    120.00 145.00   0.50    0.50    --  101.90  14.00  22.00   50
  4  ω     68.00 111.00   0.50    0.50    --  101.90  14.00  22.00   86
  5  ω    -32.00   8.00   0.50    0.50    --    0.00  77.00  30.00   80
  6  ω    -38.00  20.00   0.50    0.50    --    0.00 -38.00-120.00  116
  7  ω    -34.00  -4.00   0.50    0.50    --    0.00  82.00  60.00   60
  8  ω    -29.00  34.00   0.50    0.50    --    0.00 -82.00-180.00  126
  9  ω     53.00  78.00   0.50    0.50    --    0.00  14.00  22.00   50
 10  ω    -70.00 -45.00   0.50    0.50    --    0.00 -38.00-120.00   50
 11  ω    -29.00  46.00   0.50    0.50    --    0.00  19.00 120.00  150
 12  ω    -48.00 -23.00   0.50    0.50    --    0.00 -14.00-148.00   50
 13  ω    -34.00  37.00   0.50    0.50    --    0.00  82.00 -30.00  142
 14  ω     20.00  45.00   0.50    0.50    --    0.00  77.00  30.00   50
 15  ω    154.00 180.00   0.50    0.50    --  101.90  70.00  79.57   52
 16  ω     71.00  96.00   0.50    0.50    --  101.90  70.00  79.57   50
 17  ω     77.00 103.00   0.50    0.50    --  101.90  53.00 137.38   52
 18  ω     71.00  96.00   0.50    0.50    --  101.90  71.00 155.14   50
 19  ω     71.00  96.00   0.50    0.50    --  101.90  19.00-150.00   50
 20  ω    163.00 188.00   0.50    0.50    --  101.90  57.00  60.00   50
 21  ω     12.00 127.00   0.50    0.50    --  101.90 -57.00  30.00  230
 22  ω    166.00 191.00   0.50    0.50    --  101.90  66.00 114.47   50
 23  ω    133.00 173.00   0.50    0.50    --  101.90  82.00  30.00   80
 24  ω     81.00 126.00   0.50    0.50    --  101.90  82.00  30.00   90
 25  ω     77.00 105.00   0.50    0.50    --  101.90  48.00 130.16   56
 26  ω     72.00  97.00   0.50    0.50    --  101.90  69.00 167.53   50
 27  ω     74.00 100.00   0.50    0.50    --  101.90  66.00 114.47   52
 28  ω     75.00 100.00   0.50    0.50    --  101.90  57.00  60.00   50
 29  ω     18.00  44.00   0.50    0.50    --  101.90 -57.00  60.00   52
 30  ω     89.00 128.00   0.50    0.50    --  101.90 -57.00  60.00   78
 31  ω     75.00 101.00   0.50    0.50    --  101.90  60.00  80.27   52
 32  ω     84.00 110.00   0.50    0.50    --  101.90  38.00-180.00   52
 33  ω     78.00 104.00   0.50    0.50    --  101.90  47.00  59.41   52
 34  ω     92.00 190.00   0.50    0.50    --  101.90  38.00  90.00  196
 35  ω    127.00 174.00   0.50    0.50    --  101.90  43.00  60.04   94
 36  ω     75.00 102.00   0.50    0.50    --  101.90  57.00 150.00   54
 37  ω     82.00 108.00   0.50    0.50    --  101.90  49.00 108.09   52
 38  ω     75.00 100.00   0.50    0.50    --  101.90  57.00 120.00   50
 39  ω     77.00 102.00   0.50    0.50    --  101.90  53.00  87.91   50
 40  ω     76.00 102.00   0.50    0.50    --  101.90  77.00-180.00   52
 41  ω     77.00 103.00   0.50    0.50    --  101.90  77.00 120.00   52
 42  ω     75.00 101.00   0.50    0.50    --  101.90  57.00-180.00   52
 43  ω     78.00 116.00   0.50    0.50    --  101.90  43.00  60.04   76
 44  ω     75.00 101.00   0.50    0.50    --  101.90  57.00  90.00   52
 45  ω     76.00 102.00   0.50    0.50    --  101.90  57.00  30.00   52
 46  ω     78.00 130.00   0.50    0.50    --  101.90  38.00  30.00  104
 47  ω     76.00 102.00   0.50    0.50    --  101.90  77.00  30.00   52
 48  ω     76.00 102.00   0.50    0.50    --  101.90 -57.00 -30.00   52
 49  ω     80.00 105.00   0.50    0.50    --  101.90  65.00  88.09   50
 50  ω     69.00  95.00   0.50    0.50    --  101.90  19.00-180.00   52
 51  ω     25.00 128.00   0.50    0.50    --  101.90 -82.00  30.00  206
 52  ω     89.00 114.00   0.50    0.50    --  101.90  19.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1117969000
_diffrn_orient_matrix_UB_12      -0.0168407000
_diffrn_orient_matrix_UB_13      0.0003545000
_diffrn_orient_matrix_UB_21      -0.0249100000
_diffrn_orient_matrix_UB_22      0.0322737000
_diffrn_orient_matrix_UB_23      -0.0924890000
_diffrn_orient_matrix_UB_31      0.0135573000
_diffrn_orient_matrix_UB_32      0.1974675000
_diffrn_orient_matrix_UB_33      0.0150521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6026
_reflns_number_total             6667
_reflns_odcompleteness_completeness 99.82
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.786
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      0.869
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(2)
 0.05(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C015(H015)
3.b Secondary CH2 refined with riding coordinates:
 C00L(H00g,H00h), C00Q(H00l,H00m)
3.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00F(H00F), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C11(H11)
3.d Idealised Me refined as rotating group:
 C00G(H00b,H00c,H00d), C016(H01a,H01b,H01c), N017(H01d,H01e,H01f), N8(H8a,H8b,
 H8c)
3.e Idealised tetrahedral OH refined as rotating group:
 O00D(H00j), O00R(H00R)
;
_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
Pt01 Pt 0.23493(3) 0.84049(4) 0.01055(2) 0.03139(19) Uani 1 1 d . . . . .
Pt02 Pt 0.73430(3) 0.18396(4) 0.51167(2) 0.02950(17) Uani 1 1 d . . . . .
Cl03 Cl 0.6393(2) 0.2671(6) 0.60923(15) 0.0478(9) Uani 1 1 d . . . . .
Cl04 Cl 0.0952(2) 0.7985(7) -0.09463(15) 0.0500(11) Uani 1 1 d . . . . .
Cl05 Cl 0.59339(19) 0.2374(5) 0.40800(14) 0.0403(9) Uani 1 1 d . . . . .
Cl06 Cl 0.1328(2) 0.7761(6) 0.10541(16) 0.0516(10) Uani 1 1 d . . . . .
N007 N 0.3578(6) 0.9003(15) 0.0960(5) 0.035(3) Uani 1 1 d . . . . .
O008 O 0.1709(6) 0.2637(16) 0.1703(5) 0.064(3) Uani 1 1 d . . . . .
C009 C 0.9128(8) 0.049(2) 0.4760(6) 0.039(3) Uani 1 1 d . . . . .
C00A C 0.4487(9) 0.960(2) 0.2336(6) 0.059(5) Uani 1 1 d . . . . .
H00A H 0.4508 0.9610 0.2889 0.070 Uiso 1 1 calc R U . . .
C00B C 0.4370(8) 0.9682(19) 0.0680(6) 0.035(3) Uani 1 1 d . . . . .
C00C C 0.3271(8) 0.9055(19) -0.0618(5) 0.033(3) Uani 1 1 d . . . . .
O00D O 0.1647(7) 0.177(3) 0.3219(6) 0.082(4) Uani 1 1 d . . . . .
H00J H 0.1718 0.1968 0.2760 0.122 Uiso 1 1 calc R U . . .
C00E C 0.3025(9) 0.896(2) -0.1474(6) 0.048(4) Uani 1 1 d . . . . .
H00E H 0.2397 0.8572 -0.1754 0.057 Uiso 1 1 calc R U . . .
C00F C 0.4880(10) 1.023(3) -0.0635(7) 0.052(4) Uani 1 1 d . . . . .
H00F H 0.5500 1.0633 -0.0347 0.062 Uiso 1 1 calc R U . . .
C00G C 0.1628(11) 0.344(3) -0.0839(8) 0.066(4) Uani 1 1 d . . . . .
H00B H 0.2108 0.4314 -0.0888 0.099 Uiso 1 1 calc R U . . .
H00C H 0.1003 0.3675 -0.1216 0.099 Uiso 1 1 calc R U . . .
H00D H 0.1870 0.2313 -0.0956 0.099 Uiso 1 1 calc R U . . .
C00I C 0.1479(8) 0.3442(19) 0.0002(7) 0.045(3) Uani 1 1 d . . . . .
H00I H 0.1113 0.4502 0.0076 0.054 Uiso 1 1 calc R U . . .
C00J C 0.2497(9) 0.211(2) 0.3758(7) 0.045(3) Uani 1 1 d . . . . .
C00K C 0.3688(9) 0.892(2) 0.1776(6) 0.049(4) Uani 1 1 d . . . . .
H00K H 0.3188 0.8371 0.1971 0.058 Uiso 1 1 calc R U . . .
C00L C 0.2467(8) 0.343(2) 0.0638(7) 0.045(3) Uani 1 1 d . . . . .
H00G H 0.2872 0.2482 0.0507 0.054 Uiso 1 1 calc R U . . .
H00H H 0.2815 0.4506 0.0589 0.054 Uiso 1 1 calc R U . . .
C00M C 0.8180(7) 0.1161(17) 0.4367(5) 0.030(3) Uani 1 1 d . . . . .
C00N C 0.8623(8) 0.058(2) 0.3090(6) 0.048(4) Uani 1 1 d . . . . .
H00N H 0.8433 0.0528 0.2525 0.058 Uiso 1 1 calc R U . . .
C00O C 0.5237(9) 1.022(3) 0.1203(7) 0.053(4) Uani 1 1 d . . . . .
H00O H 0.5792 1.0546 0.1013 0.064 Uiso 1 1 calc R U . . .
C00P C 0.7957(9) 0.1224(18) 0.3535(5) 0.038(3) Uani 1 1 d . . . . .
H00P H 0.7351 0.1702 0.3258 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.2449(9) 0.169(3) 0.4593(7) 0.052(3) Uani 1 1 d . . . . .
H00L H 0.2349 0.0441 0.4634 0.063 Uiso 1 1 calc R U . . .
H00M H 0.1878 0.2275 0.4717 0.063 Uiso 1 1 calc R U . . .
O00R O 0.3232(8) 0.375(2) 0.2003(6) 0.078(4) Uani 1 1 d . . . . .
H00R H 0.3201 0.3511 0.2469 0.117 Uiso 1 1 calc R U . . .
C00S C 0.9350(8) 0.053(2) 0.5652(6) 0.040(4) Uani 1 1 d . . . . .
N00T N 0.8612(6) 0.1177(15) 0.5966(5) 0.037(3) Uani 1 1 d . . . . .
C00U C 0.8702(9) 0.126(2) 0.6763(7) 0.043(4) Uani 1 1 d . . . . .
H00U H 0.8166 0.1633 0.6967 0.051 Uiso 1 1 calc R U . . .
C00V C 0.4669(10) 1.019(3) -0.1474(8) 0.055(4) Uani 1 1 d . . . . .
H00V H 0.5118 1.0637 -0.1755 0.066 Uiso 1 1 calc R U . . .
C00W C 0.2421(8) 0.323(3) 0.1499(7) 0.051(4) Uani 1 1 d . . . . .
C00X C 0.9803(9) -0.007(3) 0.4314(7) 0.050(4) Uani 1 1 d . . . . .
H00X H 1.0425 -0.0519 0.4575 0.060 Uiso 1 1 calc R U . . .
C00Y C 1.0211(11) -0.009(3) 0.6182(9) 0.063(5) Uani 1 1 d . . . . .
H00Y H 1.0704 -0.0635 0.5977 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.3746(10) 0.945(2) -0.1894(6) 0.053(4) Uani 1 1 d . . . . .
H00Z H 0.3618 0.9291 -0.2454 0.064 Uiso 1 1 calc R U . . .
C010 C 0.5257(10) 1.027(3) 0.2034(6) 0.064(5) Uani 1 1 d . . . . .
H010 H 0.5805 1.0761 0.2393 0.077 Uiso 1 1 calc R U . . .
C011 C 0.9529(11) 0.005(3) 0.3486(7) 0.056(4) Uani 1 1 d . . . . .
H011 H 0.9992 -0.0250 0.3188 0.068 Uiso 1 1 calc R U . . .
C012 C 0.9592(10) 0.078(2) 0.7292(7) 0.060(5) Uani 1 1 d . . . . .
H012 H 0.9671 0.0922 0.7849 0.072 Uiso 1 1 calc R U . . .
O014 O 0.3229(6) 0.2686(16) 0.3526(5) 0.062(3) Uani 1 1 d . . . . .
C015 C 0.3403(11) 0.223(2) 0.5222(7) 0.056(4) Uani 1 1 d . . . . .
H015 H 0.3537 0.3457 0.5132 0.067 Uiso 1 1 calc R U . . .
C016 C 0.3282(12) 0.204(2) 0.6084(8) 0.063(4) Uani 1 1 d . . . . .
H01A H 0.2648 0.2510 0.6121 0.095 Uiso 1 1 calc R U . . .
H01B H 0.3811 0.2653 0.6449 0.095 Uiso 1 1 calc R U . . .
H01C H 0.3311 0.0823 0.6230 0.095 Uiso 1 1 calc R U . . .
N017 N 0.4273(7) 0.1174(15) 0.5101(6) 0.050(2) Uani 1 1 d . . . . .
H01D H 0.4364 0.1368 0.4605 0.060 Uiso 1 1 calc R U . . .
H01E H 0.4151 0.0046 0.5157 0.060 Uiso 1 1 calc R U . . .
H01F H 0.4821 0.1482 0.5470 0.060 Uiso 1 1 calc R U . . .
C018 C 0.4177(7) 0.9663(18) -0.0210(6) 0.035(3) Uani 1 1 d . . . . .
C11 C 1.0339(10) 0.010(3) 0.7005(8) 0.067(5) Uani 1 1 d . . . . .
H11 H 1.0935 -0.0235 0.7359 0.080 Uiso 1 1 calc R U . . .
N8 N 0.0851(7) 0.1923(13) 0.0077(6) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.0261 0.2025 -0.0275 0.055 Uiso 1 1 calc R U . . .
H8B H 0.0761 0.1874 0.0581 0.055 Uiso 1 1 calc R U . . .
H8C H 0.1153 0.0953 -0.0028 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl04 2.313(2) . ?
Pt01 Cl06 2.419(3) . ?
Pt01 N007 2.001(8) . ?
Pt01 C00C 2.021(10) . ?
Pt02 Cl03 2.420(3) . ?
Pt02 Cl05 2.323(2) . ?
Pt02 C00M 1.973(9) . ?
Pt02 N00T 2.046(7) . ?
N007 C00B 1.386(14) . ?
N007 C00K 1.355(12) . ?
O008 C00W 1.202(15) . ?
C009 C00M 1.414(14) . ?
C009 C00S 1.468(14) . ?
C009 C00X 1.395(15) . ?
C00A H00A 0.9300 . ?
C00A C00K 1.373(16) . ?
C00A C010 1.376(19) . ?
C00B C00O 1.370(15) . ?
C00B C018 1.468(14) . ?
C00C C00E 1.408(12) . ?
C00C C018 1.358(15) . ?
O00D H00J 0.8200 . ?
O00D C00J 1.328(15) . ?
C00E H00E 0.9300 . ?
C00E C00Z 1.402(17) . ?
C00F H00F 0.9300 . ?
C00F C00V 1.380(16) . ?
C00F C018 1.402(16) . ?
C00G H00B 0.9600 . ?
C00G H00C 0.9600 . ?
C00G H00D 0.9600 . ?
C00G C00I 1.484(17) . ?
C00I H00I 0.9800 . ?
C00I C00L 1.521(15) . ?
C00I N8 1.473(16) . ?
C00J C00Q 1.466(16) . ?
C00J O014 1.244(15) . ?
C00K H00K 0.9300 . ?
C00L H00G 0.9700 . ?
C00L H00H 0.9700 . ?
C00L C00W 1.480(14) . ?
C00M C00P 1.368(11) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.405(14) . ?
C00N C011 1.332(18) . ?
C00O H00O 0.9300 . ?
C00O C010 1.400(15) . ?
C00P H00P 0.9300 . ?
C00Q H00L 0.9700 . ?
C00Q H00M 0.9700 . ?
C00Q C015 1.538(18) . ?
O00R H00R 0.8200 . ?
O00R C00W 1.298(15) . ?
C00S N00T 1.347(14) . ?
C00S C00Y 1.390(16) . ?
N00T C00U 1.327(13) . ?
C00U H00U 0.9300 . ?
C00U C012 1.385(16) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.42(2) . ?
C00X H00X 0.9300 . ?
C00X C011 1.365(16) . ?
C00Y H00Y 0.9300 . ?
C00Y C11 1.369(19) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C11 1.34(2) . ?
C015 H015 0.9800 . ?
C015 C016 1.513(16) . ?
C015 N017 1.497(17) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
N017 H01D 0.8900 . ?
N017 H01E 0.8900 . ?
N017 H01F 0.8900 . ?
C11 H11 0.9300 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?

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
Cl04 Pt01 Cl06 88.59(10) . . ?
N007 Pt01 Cl04 174.0(3) . . ?
N007 Pt01 Cl06 95.2(3) . . ?
N007 Pt01 C00C 80.7(4) . . ?
C00C Pt01 Cl04 95.4(3) . . ?
C00C Pt01 Cl06 175.6(3) . . ?
Cl05 Pt02 Cl03 88.87(10) . . ?
C00M Pt02 Cl03 177.1(3) . . ?
C00M Pt02 Cl05 94.0(3) . . ?
C00M Pt02 N00T 81.7(4) . . ?
N00T Pt02 Cl03 95.4(3) . . ?
N00T Pt02 Cl05 174.6(3) . . ?
C00B N007 Pt01 115.9(6) . . ?
C00K N007 Pt01 126.7(8) . . ?
C00K N007 C00B 117.2(9) . . ?
C00M C009 C00S 114.9(10) . . ?
C00X C009 C00M 121.0(10) . . ?
C00X C009 C00S 124.0(11) . . ?
C00K C00A H00A 121.8 . . ?
C00K C00A C010 116.5(11) . . ?
C010 C00A H00A 121.8 . . ?
N007 C00B C018 112.4(9) . . ?
C00O C00B N007 121.8(10) . . ?
C00O C00B C018 125.8(11) . . ?
C00E C00C Pt01 125.2(9) . . ?
C018 C00C Pt01 114.1(7) . . ?
C018 C00C C00E 120.7(10) . . ?
C00J O00D H00J 109.5 . . ?
C00C C00E H00E 120.7 . . ?
C00Z C00E C00C 118.7(11) . . ?
C00Z C00E H00E 120.7 . . ?
C00V C00F H00F 119.4 . . ?
C00V C00F C018 121.2(12) . . ?
C018 C00F H00F 119.4 . . ?
H00B C00G H00C 109.5 . . ?
H00B C00G H00D 109.5 . . ?
H00C C00G H00D 109.5 . . ?
C00I C00G H00B 109.5 . . ?
C00I C00G H00C 109.5 . . ?
C00I C00G H00D 109.5 . . ?
C00G C00I H00I 108.4 . . ?
C00G C00I C00L 112.1(10) . . ?
C00L C00I H00I 108.4 . . ?
N8 C00I C00G 107.2(12) . . ?
N8 C00I H00I 108.4 . . ?
N8 C00I C00L 112.1(10) . . ?
O00D C00J C00Q 112.7(11) . . ?
O014 C00J O00D 119.9(12) . . ?
O014 C00J C00Q 127.3(11) . . ?
N007 C00K C00A 124.3(12) . . ?
N007 C00K H00K 117.8 . . ?
C00A C00K H00K 117.8 . . ?
C00I C00L H00G 108.0 . . ?
C00I C00L H00H 108.0 . . ?
H00G C00L H00H 107.2 . . ?
C00W C00L C00I 117.3(9) . . ?
C00W C00L H00G 108.0 . . ?
C00W C00L H00H 108.0 . . ?
C009 C00M Pt02 114.0(7) . . ?
C00P C00M Pt02 129.0(8) . . ?
C00P C00M C009 117.0(9) . . ?
C00P C00N H00N 120.4 . . ?
C011 C00N H00N 120.4 . . ?
C011 C00N C00P 119.2(10) . . ?
C00B C00O H00O 121.2 . . ?
C00B C00O C010 117.7(12) . . ?
C010 C00O H00O 121.2 . . ?
C00M C00P C00N 121.5(10) . . ?
C00M C00P H00P 119.2 . . ?
C00N C00P H00P 119.2 . . ?
C00J C00Q H00L 109.1 . . ?
C00J C00Q H00M 109.1 . . ?
C00J C00Q C015 112.5(11) . . ?
H00L C00Q H00M 107.8 . . ?
C015 C00Q H00L 109.1 . . ?
C015 C00Q H00M 109.1 . . ?
C00W O00R H00R 109.5 . . ?
N00T C00S C009 114.8(10) . . ?
N00T C00S C00Y 118.5(11) . . ?
C00Y C00S C009 126.6(12) . . ?
C00S N00T Pt02 114.3(7) . . ?
C00U N00T Pt02 124.2(8) . . ?
C00U N00T C00S 121.3(9) . . ?
N00T C00U H00U 120.0 . . ?
N00T C00U C012 120.0(12) . . ?
C012 C00U H00U 120.0 . . ?
C00F C00V H00V 121.0 . . ?
C00F C00V C00Z 118.1(13) . . ?
C00Z C00V H00V 121.0 . . ?
O008 C00W C00L 123.3(12) . . ?
O008 C00W O00R 124.0(11) . . ?
O00R C00W C00L 112.7(11) . . ?
C009 C00X H00X 120.8 . . ?
C011 C00X C009 118.4(13) . . ?
C011 C00X H00X 120.8 . . ?
C00S C00Y H00Y 119.8 . . ?
C11 C00Y C00S 120.4(15) . . ?
C11 C00Y H00Y 119.8 . . ?
C00E C00Z C00V 120.7(11) . . ?
C00E C00Z H00Z 119.7 . . ?
C00V C00Z H00Z 119.7 . . ?
C00A C010 C00O 121.9(13) . . ?
C00A C010 H010 119.1 . . ?
C00O C010 H010 119.1 . . ?
C00N C011 C00X 122.5(12) . . ?
C00N C011 H011 118.8 . . ?
C00X C011 H011 118.8 . . ?
C00U C012 H012 119.8 . . ?
C11 C012 C00U 120.4(12) . . ?
C11 C012 H012 119.8 . . ?
C00Q C015 H015 108.1 . . ?
C016 C015 C00Q 111.8(12) . . ?
C016 C015 H015 108.1 . . ?
N017 C015 C00Q 109.8(11) . . ?
N017 C015 H015 108.1 . . ?
N017 C015 C016 110.6(11) . . ?
C015 C016 H01A 109.5 . . ?
C015 C016 H01B 109.5 . . ?
C015 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C015 N017 H01D 109.5 . . ?
C015 N017 H01E 109.5 . . ?
C015 N017 H01F 109.5 . . ?
H01D N017 H01E 109.5 . . ?
H01D N017 H01F 109.5 . . ?
H01E N017 H01F 109.5 . . ?
C00C C018 C00B 116.6(10) . . ?
C00C C018 C00F 120.4(10) . . ?
C00F C018 C00B 123.0(10) . . ?
C00Y C11 H11 120.5 . . ?
C012 C11 C00Y 118.9(12) . . ?
C012 C11 H11 120.5 . . ?
C00I N8 H8A 109.5 . . ?
C00I N8 H8B 109.5 . . ?
C00I N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N007 C00B C00O 176.9(13) . . . . ?
Pt01 N007 C00B C018 -5.8(15) . . . . ?
Pt01 N007 C00K C00A -169.3(12) . . . . ?
Pt01 C00C C00E C00Z -179.8(11) . . . . ?
Pt01 C00C C018 C00B 2.7(17) . . . . ?
Pt01 C00C C018 C00F -177.6(13) . . . . ?
Pt02 C00M C00P C00N -175.9(11) . . . . ?
Pt02 N00T C00U C012 179.8(11) . . . . ?
N007 C00B C00O C010 -8(3) . . . . ?
N007 C00B C018 C00C 1.9(19) . . . . ?
N007 C00B C018 C00F -177.7(15) . . . . ?
C009 C00M C00P C00N 3(2) . . . . ?
C009 C00S N00T Pt02 2.6(18) . . . . ?
C009 C00S N00T C00U 178.6(14) . . . . ?
C009 C00S C00Y C11 177(2) . . . . ?
C009 C00X C011 C00N -4(3) . . . . ?
C00B N007 C00K C00A 6(2) . . . . ?
C00B C00O C010 C00A 8(3) . . . . ?
C00C C00E C00Z C00V -6(3) . . . . ?
O00D C00J C00Q C015 -175.1(16) . . . . ?
C00E C00C C018 C00B -178.8(13) . . . . ?
C00E C00C C018 C00F 1(2) . . . . ?
C00F C00V C00Z C00E 7(3) . . . . ?
C00G C00I C00L C00W -173.2(16) . . . . ?
C00I C00L C00W O008 20(3) . . . . ?
C00I C00L C00W O00R -160.2(15) . . . . ?
C00J C00Q C015 C016 171.3(15) . . . . ?
C00J C00Q C015 N017 -65.5(18) . . . . ?
C00K N007 C00B C00O 1(2) . . . . ?
C00K N007 C00B C018 178.5(13) . . . . ?
C00K C00A C010 C00O -1(3) . . . . ?
C00M C009 C00S N00T 1(2) . . . . ?
C00M C009 C00S C00Y 178.1(17) . . . . ?
C00M C009 C00X C011 0(3) . . . . ?
C00O C00B C018 C00C 179.1(16) . . . . ?
C00O C00B C018 C00F -1(3) . . . . ?
C00P C00N C011 C00X 7(3) . . . . ?
C00S C009 C00M Pt02 -4.0(18) . . . . ?
C00S C009 C00M C00P 177.2(14) . . . . ?
C00S C009 C00X C011 -176.3(18) . . . . ?
C00S N00T C00U C012 4(2) . . . . ?
C00S C00Y C11 C012 5(4) . . . . ?
N00T C00S C00Y C11 -6(3) . . . . ?
N00T C00U C012 C11 -5(3) . . . . ?
C00U C012 C11 C00Y 1(3) . . . . ?
C00V C00F C018 C00B -179.9(17) . . . . ?
C00V C00F C018 C00C 0(3) . . . . ?
C00X C009 C00M Pt02 179.0(14) . . . . ?
C00X C009 C00M C00P 0(2) . . . . ?
C00X C009 C00S N00T 177.7(16) . . . . ?
C00X C009 C00S C00Y -5(3) . . . . ?
C00Y C00S N00T Pt02 -174.8(14) . . . . ?
C00Y C00S N00T C00U 1(3) . . . . ?
C010 C00A C00K N007 -6(3) . . . . ?
C011 C00N C00P C00M -6(3) . . . . ?
O014 C00J C00Q C015 7(3) . . . . ?
C018 C00B C00O C010 175.4(18) . . . . ?
C018 C00C C00E C00Z 2(2) . . . . ?
C018 C00F C00V C00Z -4(3) . . . . ?
N8 C00I C00L C00W -52.5(19) . . . . ?

_olex2_exptl_crystal_mounting_method many
_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 1100.521
_oxdiff_exptl_absorpt_empirical_full_min 0.482
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(2)
2 0.05(2)

####################################################################### 
# 
# 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_rmba100
_audit_block_doi                 10.5517/ccdc.csd.cc2kdg9r
_database_code_depnum_ccdc_archive 'CCDC 2365464'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        R-MBA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C8 H12 N'
_chemical_formula_sum            'C19 H20 Cl2 N2 Pt'
_chemical_formula_weight         542.36
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        P212121
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   23.2773(4)
_cell_length_b                   6.02850(10)
_cell_length_c                   13.0805(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1835.55(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.9750
_cell_measurement_theta_min      3.7770
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    16.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       
'MBACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 
'Use chloroform solution to slowly evaperate.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7961
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.570
_diffrn_reflns_theta_max         66.570
_diffrn_reflns_theta_min         3.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00   9.00   0.50    0.61    --    0.00 -15.00 -81.00  160
  2  ω     56.00  81.00   0.50    2.43    --  101.90 -15.00 -81.00   50
  3  ω     80.00 142.00   0.50    2.43    --  101.90  15.00  88.00  124
  4  ω    -38.00  36.00   0.50    0.61    --    0.00 -82.00 -90.00  148
  5  ω     26.00 127.00   0.50    2.43    --  101.90 -38.00 -90.00  202
  6  ω     12.00 118.00   0.50    2.43    --  101.90 -77.00 120.00  212
  7  ω     39.00 123.00   0.50    2.43    --  101.90 -38.00-180.00  168
  8  ω     12.00 128.00   0.50    2.43    --  101.90 -57.00 120.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0522623000
_diffrn_orient_matrix_UB_12      0.1090516000
_diffrn_orient_matrix_UB_13      0.0209664000
_diffrn_orient_matrix_UB_21      0.0026718000
_diffrn_orient_matrix_UB_22      0.0378367000
_diffrn_orient_matrix_UB_23      -0.0626685000
_diffrn_orient_matrix_UB_31      -0.2501915000
_diffrn_orient_matrix_UB_32      0.0231700000
_diffrn_orient_matrix_UB_33      0.0038167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3038
_reflns_number_total             3196
_reflns_odcompleteness_completeness 98.30
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.087
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 
;
 Flack x determined using 1216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.067
_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)+(0.0626P)²+5.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00D(H00e), C00H(H00H), C00I(H00I),
 C00O(H00O), C00Y(H00Y), C3(H3), C5(H5), C1(H1), C0AA(H0AA), C1AA(H1AA)
2.c Idealised Me refined as rotating group:
 N007(H00b,H00c,H00d), C00E(H00f,H00g,H00j)
;
_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
Pt01 Pt 0.65071(2) 0.25733(8) 0.65861(3) 0.02299(19) Uani 1 1 d . . . . .
Cl03 Cl 0.61067(13) 0.4476(5) 0.7946(2) 0.0300(6) Uani 1 1 d . . . . .
N007 N 0.5096(4) 0.5622(16) 0.6366(7) 0.023(2) Uani 1 1 d . . . . .
H00B H 0.5355 0.4503 0.6285 0.028 Uiso 1 1 calc R U . . .
H00C H 0.4858 0.5300 0.6897 0.028 Uiso 1 1 calc R U . . .
H00D H 0.5286 0.6910 0.6497 0.028 Uiso 1 1 calc R U . . .
C008 C 0.5451(7) 0.817(2) 0.3019(10) 0.039(3) Uani 1 1 d . . . . .
H008 H 0.5431 0.9469 0.2612 0.047 Uiso 1 1 calc R U . . .
C009 C 0.5100(6) 0.798(2) 0.3871(9) 0.032(3) Uani 1 1 d . . . . .
H009 H 0.4840 0.9134 0.4043 0.038 Uiso 1 1 calc R U . . .
C00A C 0.8096(7) 0.493(2) 0.5551(12) 0.038(3) Uani 1 1 d . . . . .
H00A H 0.8348 0.4460 0.5021 0.046 Uiso 1 1 calc R U . . .
N00C N 0.6907(5) 0.0890(18) 0.5427(8) 0.029(2) Uani 1 1 d . . . . .
C00D C 0.5524(6) 0.440(2) 0.4214(9) 0.032(3) Uani 1 1 d . . . . .
H00E H 0.5551 0.3097 0.4623 0.039 Uiso 1 1 calc R U . . .
C00E C 0.4341(6) 0.390(2) 0.5341(10) 0.034(3) Uani 1 1 d . . . . .
H00F H 0.4562 0.2535 0.5225 0.052 Uiso 1 1 calc R U . . .
H00G H 0.4073 0.4119 0.4773 0.052 Uiso 1 1 calc R U . . .
H00J H 0.4125 0.3765 0.5981 0.052 Uiso 1 1 calc R U . . .
C00F C 0.5134(5) 0.607(2) 0.4476(9) 0.027(3) Uani 1 1 d . . . . .
C00H C 0.7029(6) -0.204(2) 0.4252(10) 0.040(3) Uani 1 1 d . . . . .
H00H H 0.6884 -0.3365 0.3959 0.048 Uiso 1 1 calc R U . . .
C00I C 0.7350(6) 0.628(2) 0.7082(12) 0.038(3) Uani 1 1 d . . . . .
H00I H 0.7099 0.6779 0.7607 0.045 Uiso 1 1 calc R U . . .
C00J C 0.7601(6) 0.379(2) 0.5726(10) 0.033(3) Uani 1 1 d . . . . .
C00M C 0.4750(6) 0.587(2) 0.5407(8) 0.028(3) Uani 1 1 d . . . . .
H00M H 0.4516 0.7256 0.5464 0.034 Uiso 1 1 calc R U . . .
C00O C 0.5824(7) 0.652(2) 0.2754(10) 0.038(3) Uani 1 1 d . . . . .
H00O H 0.6052 0.6658 0.2156 0.045 Uiso 1 1 calc R U . . .
C00U C 0.7429(5) 0.177(2) 0.5158(10) 0.030(3) Uani 1 1 d . . . . .
C00Y C 0.6715(6) -0.091(2) 0.5002(9) 0.032(3) Uani 1 1 d . . . . .
H00Y H 0.6352 -0.1481 0.5206 0.038 Uiso 1 1 calc R U . . .
C00Z C 0.7212(5) 0.437(2) 0.6509(10) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.7735(6) 0.079(3) 0.4391(11) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.8080 0.1454 0.4156 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7544(7) -0.120(3) 0.3947(12) 0.048(4) Uani 1 1 d . . . . .
H5 H 0.7769 -0.1947 0.3447 0.058 Uiso 1 1 calc R U . . .
C1 C 0.5872(6) 0.462(2) 0.3362(11) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.6141 0.3497 0.3192 0.047 Uiso 1 1 calc R U . . .
C0AA C 0.7863(6) 0.745(3) 0.6871(11) 0.042(3) Uani 1 1 d . . . . .
H0AA H 0.7950 0.8749 0.7251 0.050 Uiso 1 1 calc R U . . .
C1AA C 0.8235(6) 0.675(2) 0.6135(13) 0.045(4) Uani 1 1 d . . . . .
H1AA H 0.8587 0.7512 0.6026 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.56110(12) 0.0436(5) 0.6508(2) 0.0267(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl03 2.313(3) . ?
Pt01 N00C 2.049(10) . ?
Pt01 C00Z 1.968(14) . ?
Pt01 Cl1 2.454(3) . ?
N007 H00B 0.9100 . ?
N007 H00C 0.9100 . ?
N007 H00D 0.9100 . ?
N007 C00M 1.498(15) . ?
C008 H008 0.9500 . ?
C008 C009 1.39(2) . ?
C008 C00O 1.37(2) . ?
C009 H009 0.9500 . ?
C009 C00F 1.398(18) . ?
C00A H00A 0.9500 . ?
C00A C00J 1.360(19) . ?
C00A C1AA 1.38(2) . ?
N00C C00U 1.372(17) . ?
N00C C00Y 1.300(17) . ?
C00D H00E 0.9500 . ?
C00D C00F 1.402(17) . ?
C00D C1 1.384(19) . ?
C00E H00F 0.9800 . ?
C00E H00G 0.9800 . ?
C00E H00J 0.9800 . ?
C00E C00M 1.528(18) . ?
C00F C00M 1.515(18) . ?
C00H H00H 0.9500 . ?
C00H C00Y 1.398(19) . ?
C00H C5 1.36(2) . ?
C00I H00I 0.9500 . ?
C00I C00Z 1.41(2) . ?
C00I C0AA 1.41(2) . ?
C00J C00U 1.479(19) . ?
C00J C00Z 1.412(19) . ?
C00M H00M 1.0000 . ?
C00O H00O 0.9500 . ?
C00O C1 1.39(2) . ?
C00U C3 1.37(2) . ?
C00Y H00Y 0.9500 . ?
C3 H3 0.9500 . ?
C3 C5 1.41(2) . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C0AA H0AA 0.9500 . ?
C0AA C1AA 1.36(2) . ?
C1AA H1AA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Pt01 Cl1 87.14(10) . . ?
N00C Pt01 Cl03 176.6(3) . . ?
N00C Pt01 Cl1 95.5(3) . . ?
C00Z Pt01 Cl03 95.9(4) . . ?
C00Z Pt01 N00C 81.7(5) . . ?
C00Z Pt01 Cl1 174.4(4) . . ?
H00B N007 H00C 109.5 . . ?
H00B N007 H00D 109.5 . . ?
H00C N007 H00D 109.5 . . ?
C00M N007 H00B 109.5 . . ?
C00M N007 H00C 109.5 . . ?
C00M N007 H00D 109.5 . . ?
C009 C008 H008 119.4 . . ?
C00O C008 H008 119.4 . . ?
C00O C008 C009 121.3(12) . . ?
C008 C009 H009 120.4 . . ?
C008 C009 C00F 119.3(12) . . ?
C00F C009 H009 120.4 . . ?
C00J C00A H00A 119.7 . . ?
C00J C00A C1AA 120.6(14) . . ?
C1AA C00A H00A 119.7 . . ?
C00U N00C Pt01 113.6(8) . . ?
C00Y N00C Pt01 125.0(9) . . ?
C00Y N00C C00U 121.3(11) . . ?
C00F C00D H00E 119.9 . . ?
C1 C00D H00E 119.9 . . ?
C1 C00D C00F 120.3(12) . . ?
H00F C00E H00G 109.5 . . ?
H00F C00E H00J 109.5 . . ?
H00G C00E H00J 109.5 . . ?
C00M C00E H00F 109.5 . . ?
C00M C00E H00G 109.5 . . ?
C00M C00E H00J 109.5 . . ?
C009 C00F C00D 119.4(12) . . ?
C009 C00F C00M 119.2(11) . . ?
C00D C00F C00M 121.4(11) . . ?
C00Y C00H H00H 120.4 . . ?
C5 C00H H00H 120.4 . . ?
C5 C00H C00Y 119.2(14) . . ?
C00Z C00I H00I 120.2 . . ?
C00Z C00I C0AA 119.6(14) . . ?
C0AA C00I H00I 120.2 . . ?
C00A C00J C00U 124.0(13) . . ?
C00A C00J C00Z 122.7(14) . . ?
C00Z C00J C00U 113.2(12) . . ?
N007 C00M C00E 107.7(10) . . ?
N007 C00M C00F 111.4(10) . . ?
N007 C00M H00M 108.3 . . ?
C00E C00M H00M 108.3 . . ?
C00F C00M C00E 112.6(10) . . ?
C00F C00M H00M 108.3 . . ?
C008 C00O H00O 119.9 . . ?
C008 C00O C1 120.1(12) . . ?
C1 C00O H00O 119.9 . . ?
N00C C00U C00J 115.5(11) . . ?
C3 C00U N00C 118.7(12) . . ?
C3 C00U C00J 125.8(13) . . ?
N00C C00Y C00H 121.7(13) . . ?
N00C C00Y H00Y 119.2 . . ?
C00H C00Y H00Y 119.2 . . ?
C00I C00Z Pt01 127.6(10) . . ?
C00I C00Z C00J 116.2(13) . . ?
C00J C00Z Pt01 115.9(10) . . ?
C00U C3 H3 119.7 . . ?
C00U C3 C5 120.7(14) . . ?
C5 C3 H3 119.7 . . ?
C00H C5 C3 118.2(13) . . ?
C00H C5 H5 120.9 . . ?
C3 C5 H5 120.9 . . ?
C00D C1 C00O 119.6(13) . . ?
C00D C1 H1 120.2 . . ?
C00O C1 H1 120.2 . . ?
C00I C0AA H0AA 119.3 . . ?
C1AA C0AA C00I 121.4(14) . . ?
C1AA C0AA H0AA 119.3 . . ?
C00A C1AA H1AA 120.3 . . ?
C0AA C1AA C00A 119.3(13) . . ?
C0AA C1AA H1AA 120.3 . . ?

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
Pt01 N00C C00U C00J -1.5(13) . . . . ?
Pt01 N00C C00U C3 -179.9(10) . . . . ?
Pt01 N00C C00Y C00H -176.4(10) . . . . ?
C008 C009 C00F C00D 0.6(19) . . . . ?
C008 C009 C00F C00M 179.9(12) . . . . ?
C008 C00O C1 C00D 2(2) . . . . ?
C009 C008 C00O C1 -2(2) . . . . ?
C009 C00F C00M N007 -120.1(12) . . . . ?
C009 C00F C00M C00E 118.7(13) . . . . ?
C00A C00J C00U N00C -178.4(12) . . . . ?
C00A C00J C00U C3 0(2) . . . . ?
C00A C00J C00Z Pt01 177.4(11) . . . . ?
C00A C00J C00Z C00I 2.7(19) . . . . ?
N00C C00U C3 C5 -6(2) . . . . ?
C00D C00F C00M N007 59.2(15) . . . . ?
C00D C00F C00M C00E -61.9(16) . . . . ?
C00F C00D C1 C00O -1(2) . . . . ?
C00I C0AA C1AA C00A 3(2) . . . . ?
C00J C00A C1AA C0AA -2(2) . . . . ?
C00J C00U C3 C5 176.2(13) . . . . ?
C00O C008 C009 C00F 1(2) . . . . ?
C00U N00C C00Y C00H -0.1(19) . . . . ?
C00U C00J C00Z Pt01 -5.3(14) . . . . ?
C00U C00J C00Z C00I -180.0(11) . . . . ?
C00U C3 C5 C00H 4(2) . . . . ?
C00Y N00C C00U C00J -178.2(11) . . . . ?
C00Y N00C C00U C3 3.4(18) . . . . ?
C00Y C00H C5 C3 -1(2) . . . . ?
C00Z C00I C0AA C1AA -1(2) . . . . ?
C00Z C00J C00U N00C 4.3(15) . . . . ?
C00Z C00J C00U C3 -177.4(13) . . . . ?
C5 C00H C00Y N00C -1(2) . . . . ?
C1 C00D C00F C009 0(2) . . . . ?
C1 C00D C00F C00M -179.7(12) . . . . ?
C0AA C00I C00Z Pt01 -175.6(10) . . . . ?
C0AA C00I C00Z C00J -1.7(19) . . . . ?
C1AA C00A C00J C00U -177.9(13) . . . . ?
C1AA C00A C00J C00Z -1(2) . . . . ?

_olex2_exptl_crystal_mounting_method Many.
_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.733
####################################################################### 
# 
# 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_sabart
_audit_block_doi                 10.5517/ccdc.csd.cc2kdg8q
_database_code_depnum_ccdc_archive 'CCDC 2365463'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        S-ABA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C4 H10 N O2'
_chemical_formula_sum            'C15 H18 Cl2 N2 O2 Pt'
_chemical_formula_weight         524.30
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.73760(10)
_cell_length_b                   7.67280(10)
_cell_length_c                   16.9169(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.6160(10)
_cell_angle_gamma                90
_cell_volume                     1733.03(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11672
_cell_measurement_temperature    298.00(14)
_cell_measurement_theta_max      75.6160
_cell_measurement_theta_min      4.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       
'ABACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 'slowly evaperate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.816
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  39.00   0.50    0.50    --    0.00  82.00  60.00  146
  2  ω    -34.00  26.00   0.50    0.50    --    0.00  82.00 -30.00  120
  3  ω     -3.00  23.00   0.50    0.50    --    0.00  82.00 -60.00   52
  4  ω    -27.00  38.00   0.50    0.50    --    0.00  82.00-150.00  130
  5  ω    -28.00  46.00   0.50    0.50    --    0.00  77.00 -90.00  148
  6  ω     45.00 124.00   0.50    1.44    --  101.30 -57.00 150.00  158
  7  ω     21.00 126.00   0.50    1.44    --  101.30 -82.00  60.00  210
  8  ω     37.00 136.00   0.50    1.44    --  101.30 -82.00 150.00  198
  9  ω     12.00  71.00   0.50    1.44    --  101.30 -82.00 -30.00  118
 10  ω     84.00 186.00   0.50    1.44    --  101.30  19.00  60.00  204
 11  ω     27.00  86.00   0.50    1.44    --  101.30 -77.00   0.00  118
 12  ω    101.00 136.00   0.50    1.44    --  101.30 -82.00 -60.00   70
 13  ω     83.00 109.00   0.50    1.44    --  101.30 -82.00-120.00   52
 14  ω     46.00  72.00   0.50    1.44    --  101.30 -38.00-180.00   52
 15  ω     16.00  45.00   0.50    1.44    --  101.30 -82.00 -60.00   58
 16  ω     12.00 128.00   0.50    1.44    --  101.30 -57.00  60.00  232
 17  ω     80.00 112.00   0.50    1.44    --  101.30 -38.00-180.00   64
 18  ω     26.00 167.00   0.50    1.44    --  101.30   0.00  30.00  282
 19  ω     85.00 110.00   0.50    1.44    --  101.30 -82.00 -30.00   50
 20  ω     71.00 150.00   0.50    1.44    --  101.30  71.00-168.83  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0275244000
_diffrn_orient_matrix_UB_12      -0.1918875000
_diffrn_orient_matrix_UB_13      -0.0101670000
_diffrn_orient_matrix_UB_21      0.0020577000
_diffrn_orient_matrix_UB_22      -0.0341943000
_diffrn_orient_matrix_UB_23      0.0901194000
_diffrn_orient_matrix_UB_31      -0.1120820000
_diffrn_orient_matrix_UB_32      -0.0478508000
_diffrn_orient_matrix_UB_33      -0.0235860000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                6076
_reflns_number_total             6892
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 2539 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.110
_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)+(0.0323P)²+0.1867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0783
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00R(H00R), C018(H018)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00E,H00G), C010(H01D,H01E)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00Q(H00Q), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011), C014(H014), C016(H016)
2.d Tetrahedral OH refined with riding coordinates:
 O00M(H00M)
2.e Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), N012(H01A,H01B,H01C), N017(H01F,H01G,H01H), C1(H1A,H1B,
 H1C)
2.f Idealised tetrahedral OH refined as rotating group:
 O00H(H00H)
;
_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
Pt01 Pt 0.26571(3) 0.58292(3) -0.01151(3) 0.03665(16) Uani 1 1 d . . . . .
Pt02 Pt 1.23485(3) 0.42664(4) 0.51058(3) 0.03811(17) Uani 1 1 d . . . . .
Cl03 Cl 1.0947(2) 0.4705(7) 0.40524(19) 0.0543(10) Uani 1 1 d . . . . .
Cl04 Cl 0.3615(3) 0.4997(6) -0.1092(2) 0.0540(10) Uani 1 1 d . . . . .
Cl05 Cl 0.4071(2) 0.5294(6) 0.09257(19) 0.0484(9) Uani 1 1 d . . . . .
Cl06 Cl 1.1333(3) 0.4913(7) 0.6059(2) 0.0587(11) Uani 1 1 d . . . . .
N007 N 0.1405(7) 0.6504(16) -0.0966(6) 0.043(3) Uani 1 1 d . . . . .
C008 C 1.3254(8) 0.3599(18) 0.4374(6) 0.038(3) Uani 1 1 d . . . . .
C009 C 0.1292(11) 0.638(2) -0.1767(8) 0.056(4) Uani 1 1 d . . . . .
H009 H 0.1796 0.5874 -0.1975 0.067 Uiso 1 1 calc R U . . .
O00A O 0.6792(7) 0.4954(17) 0.1476(6) 0.070(3) Uani 1 1 d . . . . .
C00B C 0.0644(9) 0.715(2) -0.0653(8) 0.046(3) Uani 1 1 d . . . . .
C00C C 0.0866(9) 0.716(2) 0.0240(8) 0.046(3) Uani 1 1 d . . . . .
C00D C 0.2043(10) 0.646(2) 0.1471(7) 0.051(4) Uani 1 1 d . . . . .
H00D H 0.2668 0.6061 0.1754 0.061 Uiso 1 1 calc R U . . .
N00E N 1.3588(8) 0.3669(17) 0.5958(6) 0.045(3) Uani 1 1 d . . . . .
C00F C 1.4865(10) 0.247(3) 0.4365(9) 0.058(4) Uani 1 1 d . . . . .
H00F H 1.5494 0.2094 0.4647 0.070 Uiso 1 1 calc R U . . .
C00G C 0.6701(14) 0.564(3) -0.1082(9) 0.083(5) Uani 1 1 d . . . . .
H00A H 0.6979 0.6764 -0.1146 0.124 Uiso 1 1 calc R U . . .
H00B H 0.6056 0.5534 -0.1452 0.124 Uiso 1 1 calc R U . . .
H00C H 0.7138 0.4747 -0.1196 0.124 Uiso 1 1 calc R U . . .
O00H O 0.6750(8) 0.392(3) 0.2984(6) 0.091(4) Uani 1 1 d . . . . .
H00H H 0.6803 0.4128 0.2521 0.137 Uiso 1 1 calc R U . . .
O00I O 0.8293(7) 0.5020(19) 0.3303(6) 0.073(3) Uani 1 1 d . . . . .
C00J C 1.4640(13) 0.251(3) 0.3528(10) 0.066(4) Uani 1 1 d . . . . .
H00J H 1.5103 0.2105 0.3248 0.079 Uiso 1 1 calc R U . . .
C00K C 0.1360(10) 0.699(2) 0.1908(8) 0.059(4) Uani 1 1 d . . . . .
H00K H 0.1518 0.6894 0.2471 0.070 Uiso 1 1 calc R U . . .
C00L C 0.0436(12) 0.698(2) -0.2289(9) 0.069(5) Uani 1 1 d . . . . .
H00L H 0.0376 0.6921 -0.2848 0.082 Uiso 1 1 calc R U . . .
O00M O 0.8349(7) 0.594(3) 0.1778(7) 0.087(4) Uani 1 1 d . . . . .
H00M H 0.8327 0.5606 0.2234 0.131 Uiso 1 1 calc R U . . .
C00N C -0.0318(10) 0.766(3) -0.1999(9) 0.070(5) Uani 1 1 d . . . . .
H00N H -0.0901 0.8058 -0.2352 0.084 Uiso 1 1 calc R U . . .
C00O C 0.7534(10) 0.596(3) 0.0401(8) 0.060(3) Uani 1 1 d . . . . .
H00E H 0.8101 0.5368 0.0273 0.072 Uiso 1 1 calc R U . . .
H00G H 0.7639 0.7207 0.0356 0.072 Uiso 1 1 calc R U . . .
C00P C 1.4186(9) 0.2989(18) 0.4787(8) 0.042(3) Uani 1 1 d . . . . .
C00Q C -0.0207(13) 0.775(3) -0.1182(10) 0.065(4) Uani 1 1 d . . . . .
H00Q H -0.0718 0.8227 -0.0975 0.078 Uiso 1 1 calc R U . . .
C00R C 0.6589(11) 0.544(2) -0.0218(9) 0.064(4) Uani 1 1 d . . . . .
H00R H 0.6454 0.4213 -0.0130 0.077 Uiso 1 1 calc R U . . .
C00S C 0.7501(9) 0.555(3) 0.1259(9) 0.060(4) Uani 1 1 d . . . . .
C00T C 1.4353(10) 0.299(2) 0.5677(7) 0.049(4) Uani 1 1 d . . . . .
C00U C 0.0187(11) 0.776(3) 0.0677(8) 0.056(4) Uani 1 1 d . . . . .
H00U H -0.0431 0.8207 0.0408 0.067 Uiso 1 1 calc R U . . .
C00V C 1.3021(9) 0.373(2) 0.3528(7) 0.046(3) Uani 1 1 d . . . . .
H00V H 1.2413 0.4196 0.3247 0.055 Uiso 1 1 calc R U . . .
C00W C 1.5229(12) 0.244(3) 0.6215(10) 0.065(5) Uani 1 1 d . . . . .
H00W H 1.5770 0.2046 0.6022 0.077 Uiso 1 1 calc R U . . .
C00X C 1.3732(12) 0.313(2) 0.3109(9) 0.066(5) Uani 1 1 d . . . . .
H00X H 1.3581 0.3163 0.2544 0.080 Uiso 1 1 calc R U . . .
C00Y C 1.4509(11) 0.317(3) 0.7325(8) 0.068(5) Uani 1 1 d . . . . .
H00Y H 1.4560 0.3245 0.7882 0.082 Uiso 1 1 calc R U . . .
C00Z C 0.1826(9) 0.6484(19) 0.0622(7) 0.043(3) Uani 1 1 d . . . . .
C010 C 0.7524(8) 0.424(2) 0.4365(7) 0.052(3) Uani 1 1 d . . . . .
H01D H 0.7177 0.3158 0.4416 0.062 Uiso 1 1 calc R U . . .
H01E H 0.7114 0.5181 0.4488 0.062 Uiso 1 1 calc R U . . .
C011 C 0.0448(12) 0.767(3) 0.1509(10) 0.067(5) Uani 1 1 d . . . . .
H011 H 0.0006 0.8072 0.1808 0.080 Uiso 1 1 calc R U . . .
N012 N 0.5718(6) 0.6487(12) -0.0099(5) 0.056(2) Uani 1 1 d . . . . .
H01A H 0.5165 0.6142 -0.0454 0.068 Uiso 1 1 calc R U . . .
H01B H 0.5826 0.7611 -0.0177 0.068 Uiso 1 1 calc R U . . .
H01C H 0.5643 0.6330 0.0404 0.068 Uiso 1 1 calc R U . . .
C013 C 0.7576(10) 0.442(3) 0.3513(8) 0.060(3) Uani 1 1 d . . . . .
C014 C 1.5279(12) 0.249(3) 0.7026(8) 0.079(6) Uani 1 1 d . . . . .
H014 H 1.5846 0.2064 0.7387 0.094 Uiso 1 1 calc R U . . .
C016 C 1.3668(11) 0.372(2) 0.6776(8) 0.056(4) Uani 1 1 d . . . . .
H016 H 1.3131 0.4138 0.6968 0.067 Uiso 1 1 calc R U . . .
N017 N 0.9136(6) 0.5739(11) 0.4923(6) 0.058(2) Uani 1 1 d . . . . .
H01F H 0.9256 0.5728 0.4428 0.069 Uiso 1 1 calc R U . . .
H01G H 0.9713 0.5680 0.5295 0.069 Uiso 1 1 calc R U . . .
H01H H 0.8819 0.6719 0.4991 0.069 Uiso 1 1 calc R U . . .
C018 C 0.8510(9) 0.4238(19) 0.5013(8) 0.057(3) Uani 1 1 d . . . . .
H018 H 0.8878 0.3181 0.4937 0.068 Uiso 1 1 calc R U . . .
C1 C 0.8342(12) 0.419(3) 0.5859(8) 0.076(4) Uani 1 1 d . . . . .
H1A H 0.7975 0.5203 0.5949 0.114 Uiso 1 1 calc R U . . .
H1B H 0.8976 0.4164 0.6247 0.114 Uiso 1 1 calc R U . . .
H1C H 0.7967 0.3161 0.5922 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl04 2.427(3) . ?
Pt01 Cl05 2.330(3) . ?
Pt01 N007 2.032(9) . ?
Pt01 C00Z 1.945(13) . ?
Pt02 Cl03 2.319(3) . ?
Pt02 Cl06 2.419(3) . ?
Pt02 C008 2.017(9) . ?
Pt02 N00E 2.008(10) . ?
N007 C009 1.331(16) . ?
N007 C00B 1.370(15) . ?
C008 C00P 1.389(16) . ?
C008 C00V 1.394(15) . ?
C009 H009 0.9300 . ?
C009 C00L 1.374(19) . ?
O00A C00S 1.208(17) . ?
C00B C00C 1.468(18) . ?
C00B C00Q 1.375(18) . ?
C00C C00U 1.396(18) . ?
C00C C00Z 1.424(16) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.386(18) . ?
C00D C00Z 1.396(16) . ?
N00E C00T 1.354(17) . ?
N00E C016 1.364(15) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.376(19) . ?
C00F C00P 1.360(19) . ?
C00G H00A 0.9600 . ?
C00G H00B 0.9600 . ?
C00G H00C 0.9600 . ?
C00G C00R 1.51(2) . ?
O00H H00H 0.8200 . ?
O00H C013 1.325(16) . ?
O00I C013 1.215(17) . ?
C00J H00J 0.9300 . ?
C00J C00X 1.37(2) . ?
C00K H00K 0.9300 . ?
C00K C011 1.377(19) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.35(2) . ?
O00M H00M 0.8200 . ?
O00M C00S 1.318(16) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.36(2) . ?
C00O H00E 0.9700 . ?
C00O H00G 0.9700 . ?
C00O C00R 1.52(2) . ?
C00O C00S 1.497(18) . ?
C00P C00T 1.468(18) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9800 . ?
C00R N012 1.492(16) . ?
C00T C00W 1.394(19) . ?
C00U H00U 0.9300 . ?
C00U C011 1.371(19) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.41(2) . ?
C00W H00W 0.9300 . ?
C00W C014 1.36(2) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.38(2) . ?
C00Y C016 1.368(18) . ?
C010 H01D 0.9700 . ?
C010 H01E 0.9700 . ?
C010 C013 1.466(17) . ?
C010 C018 1.530(17) . ?
C011 H011 0.9300 . ?
N012 H01A 0.8900 . ?
N012 H01B 0.8900 . ?
N012 H01C 0.8900 . ?
C014 H014 0.9300 . ?
C016 H016 0.9300 . ?
N017 H01F 0.8900 . ?
N017 H01G 0.8900 . ?
N017 H01H 0.8900 . ?
N017 C018 1.466(15) . ?
C018 H018 0.9800 . ?
C018 C1 1.504(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
Cl05 Pt01 Cl04 88.80(12) . . ?
N007 Pt01 Cl04 95.1(3) . . ?
N007 Pt01 Cl05 174.6(3) . . ?
C00Z Pt01 Cl04 177.0(3) . . ?
C00Z Pt01 Cl05 94.1(3) . . ?
C00Z Pt01 N007 82.1(4) . . ?
Cl03 Pt02 Cl06 88.73(12) . . ?
C008 Pt02 Cl03 94.9(3) . . ?
C008 Pt02 Cl06 175.7(4) . . ?
N00E Pt02 Cl03 174.2(4) . . ?
N00E Pt02 Cl06 95.3(3) . . ?
N00E Pt02 C008 80.9(4) . . ?
C009 N007 Pt01 125.4(10) . . ?
C009 N007 C00B 120.2(11) . . ?
C00B N007 Pt01 114.4(8) . . ?
C00P C008 Pt02 113.9(8) . . ?
C00P C008 C00V 120.2(10) . . ?
C00V C008 Pt02 125.9(10) . . ?
N007 C009 H009 119.8 . . ?
N007 C009 C00L 120.5(14) . . ?
C00L C009 H009 119.8 . . ?
N007 C00B C00C 114.1(11) . . ?
N007 C00B C00Q 118.6(13) . . ?
C00Q C00B C00C 127.2(13) . . ?
C00U C00C C00B 123.0(12) . . ?
C00U C00C C00Z 122.8(13) . . ?
C00Z C00C C00B 114.2(11) . . ?
C00K C00D H00D 118.8 . . ?
C00K C00D C00Z 122.4(13) . . ?
C00Z C00D H00D 118.8 . . ?
C00T N00E Pt02 115.6(8) . . ?
C00T N00E C016 118.9(11) . . ?
C016 N00E Pt02 125.1(9) . . ?
C00J C00F H00F 119.4 . . ?
C00P C00F H00F 119.4 . . ?
C00P C00F C00J 121.3(15) . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C00R C00G H00A 109.5 . . ?
C00R C00G H00B 109.5 . . ?
C00R C00G H00C 109.5 . . ?
C013 O00H H00H 109.5 . . ?
C00F C00J H00J 120.1 . . ?
C00X C00J C00F 119.7(15) . . ?
C00X C00J H00J 120.1 . . ?
C00D C00K H00K 119.9 . . ?
C011 C00K C00D 120.2(13) . . ?
C011 C00K H00K 119.9 . . ?
C009 C00L H00L 119.7 . . ?
C00N C00L C009 120.6(15) . . ?
C00N C00L H00L 119.7 . . ?
C00S O00M H00M 109.5 . . ?
C00L C00N H00N 120.7 . . ?
C00L C00N C00Q 118.6(14) . . ?
C00Q C00N H00N 120.7 . . ?
H00E C00O H00G 107.7 . . ?
C00R C00O H00E 108.9 . . ?
C00R C00O H00G 108.9 . . ?
C00S C00O H00E 108.9 . . ?
C00S C00O H00G 108.9 . . ?
C00S C00O C00R 113.3(12) . . ?
C008 C00P C00T 114.7(11) . . ?
C00F C00P C008 119.9(13) . . ?
C00F C00P C00T 125.4(13) . . ?
C00B C00Q H00Q 119.3 . . ?
C00N C00Q C00B 121.4(16) . . ?
C00N C00Q H00Q 119.3 . . ?
C00G C00R C00O 112.0(13) . . ?
C00G C00R H00R 108.1 . . ?
C00O C00R H00R 108.1 . . ?
N012 C00R C00G 110.1(13) . . ?
N012 C00R C00O 110.4(12) . . ?
N012 C00R H00R 108.1 . . ?
O00A C00S O00M 122.2(14) . . ?
O00A C00S C00O 125.9(13) . . ?
O00M C00S C00O 111.9(12) . . ?
N00E C00T C00P 114.5(12) . . ?
N00E C00T C00W 120.6(12) . . ?
C00W C00T C00P 124.8(14) . . ?
C00C C00U H00U 120.6 . . ?
C011 C00U C00C 118.8(14) . . ?
C011 C00U H00U 120.6 . . ?
C008 C00V H00V 120.9 . . ?
C008 C00V C00X 118.3(13) . . ?
C00X C00V H00V 120.9 . . ?
C00T C00W H00W 120.6 . . ?
C014 C00W C00T 118.7(15) . . ?
C014 C00W H00W 120.6 . . ?
C00J C00X C00V 120.5(14) . . ?
C00J C00X H00X 119.7 . . ?
C00V C00X H00X 119.7 . . ?
C014 C00Y H00Y 121.1 . . ?
C016 C00Y H00Y 121.1 . . ?
C016 C00Y C014 117.8(14) . . ?
C00C C00Z Pt01 115.1(8) . . ?
C00D C00Z Pt01 129.8(10) . . ?
C00D C00Z C00C 115.1(12) . . ?
H01D C010 H01E 107.2 . . ?
C013 C010 H01D 107.9 . . ?
C013 C010 H01E 107.9 . . ?
C013 C010 C018 117.7(10) . . ?
C018 C010 H01D 107.9 . . ?
C018 C010 H01E 107.9 . . ?
C00K C011 H011 119.7 . . ?
C00U C011 C00K 120.7(13) . . ?
C00U C011 H011 119.7 . . ?
C00R N012 H01A 109.5 . . ?
C00R N012 H01B 109.5 . . ?
C00R N012 H01C 109.5 . . ?
H01A N012 H01B 109.5 . . ?
H01A N012 H01C 109.5 . . ?
H01B N012 H01C 109.5 . . ?
O00H C013 C010 113.8(12) . . ?
O00I C013 O00H 122.5(13) . . ?
O00I C013 C010 123.7(13) . . ?
C00W C014 C00Y 121.5(15) . . ?
C00W C014 H014 119.2 . . ?
C00Y C014 H014 119.2 . . ?
N00E C016 C00Y 122.3(14) . . ?
N00E C016 H016 118.9 . . ?
C00Y C016 H016 118.9 . . ?
H01F N017 H01G 109.5 . . ?
H01F N017 H01H 109.5 . . ?
H01G N017 H01H 109.5 . . ?
C018 N017 H01F 109.5 . . ?
C018 N017 H01G 109.5 . . ?
C018 N017 H01H 109.5 . . ?
C010 C018 H018 107.6 . . ?
N017 C018 C010 111.6(10) . . ?
N017 C018 H018 107.6 . . ?
N017 C018 C1 110.2(13) . . ?
C1 C018 C010 111.9(11) . . ?
C1 C018 H018 107.6 . . ?
C018 C1 H1A 109.5 . . ?
C018 C1 H1B 109.5 . . ?
C018 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N007 C009 C00L -175.6(13) . . . . ?
Pt01 N007 C00B C00C -2.2(18) . . . . ?
Pt01 N007 C00B C00Q 175.6(14) . . . . ?
Pt02 C008 C00P C00F 179.2(13) . . . . ?
Pt02 C008 C00P C00T -1.8(18) . . . . ?
Pt02 C008 C00V C00X -177.4(11) . . . . ?
Pt02 N00E C00T C00P 6.3(18) . . . . ?
Pt02 N00E C00T C00W -176.4(14) . . . . ?
Pt02 N00E C016 C00Y 174.9(14) . . . . ?
N007 C009 C00L C00N -2(3) . . . . ?
N007 C00B C00C C00U -179.6(15) . . . . ?
N007 C00B C00C C00Z -1(2) . . . . ?
N007 C00B C00Q C00N 2(3) . . . . ?
C008 C00P C00T N00E -3(2) . . . . ?
C008 C00P C00T C00W 180.0(16) . . . . ?
C008 C00V C00X C00J -2(3) . . . . ?
C009 N007 C00B C00C 178.3(15) . . . . ?
C009 N007 C00B C00Q -4(2) . . . . ?
C009 C00L C00N C00Q 1(3) . . . . ?
C00B N007 C009 C00L 4(3) . . . . ?
C00B C00C C00U C011 177.8(18) . . . . ?
C00B C00C C00Z Pt01 3.8(19) . . . . ?
C00B C00C C00Z C00D -178.7(15) . . . . ?
C00C C00B C00Q C00N 180(2) . . . . ?
C00C C00U C011 C00K -1(3) . . . . ?
C00D C00K C011 C00U 3(3) . . . . ?
N00E C00T C00W C014 4(3) . . . . ?
C00F C00J C00X C00V -1(3) . . . . ?
C00F C00P C00T N00E 176.0(16) . . . . ?
C00F C00P C00T C00W -1(3) . . . . ?
C00J C00F C00P C008 -2(3) . . . . ?
C00J C00F C00P C00T 179.7(18) . . . . ?
C00K C00D C00Z Pt01 179.2(13) . . . . ?
C00K C00D C00Z C00C 2(2) . . . . ?
C00L C00N C00Q C00B -1(3) . . . . ?
C00P C008 C00V C00X 4(2) . . . . ?
C00P C00F C00J C00X 3(3) . . . . ?
C00P C00T C00W C014 -179(2) . . . . ?
C00Q C00B C00C C00U 3(3) . . . . ?
C00Q C00B C00C C00Z -178.5(17) . . . . ?
C00R C00O C00S O00A -4(3) . . . . ?
C00R C00O C00S O00M 177.1(16) . . . . ?
C00S C00O C00R C00G -171.8(17) . . . . ?
C00S C00O C00R N012 65.1(19) . . . . ?
C00T N00E C016 C00Y 3(3) . . . . ?
C00T C00W C014 C00Y -4(4) . . . . ?
C00U C00C C00Z Pt01 -177.6(14) . . . . ?
C00U C00C C00Z C00D 0(2) . . . . ?
C00V C008 C00P C00F -2(2) . . . . ?
C00V C008 C00P C00T 177.3(13) . . . . ?
C00Z C00C C00U C011 -1(3) . . . . ?
C00Z C00D C00K C011 -4(3) . . . . ?
C013 C010 C018 N017 52(2) . . . . ?
C013 C010 C018 C1 175.5(17) . . . . ?
C014 C00Y C016 N00E -2(3) . . . . ?
C016 N00E C00T C00P 179.4(15) . . . . ?
C016 N00E C00T C00W -3(3) . . . . ?
C016 C00Y C014 C00W 3(4) . . . . ?
C018 C010 C013 O00H 161.8(16) . . . . ?
C018 C010 C013 O00I -20(3) . . . . ?

_olex2_exptl_crystal_mounting_method many
_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 4.595
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_rmbart
_audit_block_doi                 10.5517/ccdc.csd.cc2kdgbs
_database_code_depnum_ccdc_archive 'CCDC 2365465'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        R-MBA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C8 H12 N'
_chemical_formula_sum            'C19 H20 Cl2 N2 Pt'
_chemical_formula_weight         542.36
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        P212121
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   23.2671(10)
_cell_length_b                   6.1257(3)
_cell_length_c                   13.2471(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1888.07(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    279(8)
_cell_measurement_theta_max      29.5730
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    7.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       
'MBACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 
'Use chloroform solution to slowly evaperate.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12683
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.376
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.869
_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  14.00   0.50   13.88    --    1.10  25.00-104.00   62
  2  ω    -39.00  33.00   0.50   13.88    --   -1.10 -82.00  90.00  144
  3  ω    -38.00 -11.00   0.50   13.88    --   -1.10 -82.00-150.00   54
  4  ω      1.00  27.00   0.50   13.88    --   -1.10 -82.00-150.00   52
  5  ω     65.00  90.00   0.50   13.88    --    1.10  25.00-104.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0375549000
_diffrn_orient_matrix_UB_12      0.0182791000
_diffrn_orient_matrix_UB_13      -0.0268987000
_diffrn_orient_matrix_UB_21      -0.0043282000
_diffrn_orient_matrix_UB_22      0.0501421000
_diffrn_orient_matrix_UB_23      0.0105823000
_diffrn_orient_matrix_UB_31      0.1094344000
_diffrn_orient_matrix_UB_32      -0.0042920000
_diffrn_orient_matrix_UB_33      0.0096976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                3984
_reflns_number_total             4748
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      0.988
_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00E(H00E), C00I(H00I), C00N(H00N), C00O(H00O),
 C8(H8), C9(H9), C3AA(H3AA), C6(H6), C7(H7), C1AA(H1AA), C10(H10)
2.c Idealised Me refined as rotating group:
 N2AA(H2AA,H2AB,H2AC), C3(H3A,H3B,H3C)
;
_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
Pt01 Pt 0.65122(2) 0.75697(4) 0.66241(2) 0.03957(7) Uani 1 1 d . . . . .
Cl02 Cl 0.61109(7) 0.9432(3) 0.79694(14) 0.0581(4) Uani 1 1 d . . . . .
Cl03 Cl 0.56205(7) 0.5439(2) 0.65489(14) 0.0530(4) Uani 1 1 d . . . . .
C004 C 0.7211(3) 0.9386(10) 0.6536(5) 0.0475(14) Uani 1 1 d . . . . .
C007 C 0.5114(3) 0.2873(12) 0.3890(5) 0.063(2) Uani 1 1 d . . . . .
H007 H 0.4856 0.3981 0.4052 0.075 Uiso 1 1 calc R U . . .
C00A C 0.7595(3) 0.8764(12) 0.5770(5) 0.0539(17) Uani 1 1 d . . . . .
N00B N 0.6913(2) 0.5980(9) 0.5492(4) 0.0475(13) Uani 1 1 d . . . . .
C00C C 0.5456(4) 0.3070(13) 0.3040(6) 0.079(3) Uani 1 1 d . . . . .
H00C H 0.5429 0.4304 0.2634 0.095 Uiso 1 1 calc R U . . .
C00E C 0.5830(4) 0.1468(16) 0.2803(6) 0.083(3) Uani 1 1 d . . . . .
H00E H 0.6060 0.1606 0.2232 0.099 Uiso 1 1 calc R U . . .
C00I C 0.7033(4) 0.3098(14) 0.4305(6) 0.076(3) Uani 1 1 d . . . . .
H00I H 0.6894 0.1813 0.4022 0.092 Uiso 1 1 calc R U . . .
C00J C 0.7424(3) 0.6826(11) 0.5197(5) 0.0517(17) Uani 1 1 d . . . . .
C00N C 0.8095(3) 0.9966(15) 0.5592(7) 0.073(2) Uani 1 1 d . . . . .
H00N H 0.8348 0.9540 0.5085 0.087 Uiso 1 1 calc R U . . .
C00O C 0.6728(3) 0.4144(12) 0.5048(6) 0.0586(18) Uani 1 1 d . . . . .
H00O H 0.6378 0.3556 0.5252 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7540(4) 0.3960(17) 0.3988(6) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.7751 0.3279 0.3482 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7736(3) 0.5863(16) 0.4428(6) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.8077 0.6495 0.4208 0.085 Uiso 1 1 calc R U . . .
C3AA C 0.7847(3) 1.2447(17) 0.6914(7) 0.079(2) Uani 1 1 d . . . . .
H3AA H 0.7931 1.3688 0.7290 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5536(3) -0.0582(12) 0.4251(5) 0.0592(18) Uani 1 1 d . . . . .
H6 H 0.5566 -0.1815 0.4657 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8211(4) 1.1771(15) 0.6164(8) 0.082(3) Uani 1 1 d . . . . .
H7 H 0.8546 1.2559 0.6040 0.098 Uiso 1 1 calc R U . . .
C0AA C 0.5150(3) 0.1045(11) 0.4504(5) 0.0460(15) Uani 1 1 d . . . . .
C1AA C 0.5876(4) -0.0397(14) 0.3405(6) 0.078(2) Uani 1 1 d . . . . .
H1AA H 0.6134 -0.1499 0.3237 0.093 Uiso 1 1 calc R U . . .
C10 C 0.7351(3) 1.1253(12) 0.7104(6) 0.0616(19) Uani 1 1 d . . . . .
H10 H 0.7106 1.1698 0.7619 0.074 Uiso 1 1 calc R U . . .
N2AA N 0.5107(2) 0.0635(9) 0.6357(4) 0.0482(13) Uani 1 1 d . . . . .
H2AA H 0.5317 -0.0577 0.6330 0.058 Uiso 1 1 calc R U . . .
H2AB H 0.4871 0.0571 0.6885 0.058 Uiso 1 1 calc R U . . .
H2AC H 0.5337 0.1787 0.6420 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4763(3) 0.0845(11) 0.5411(5) 0.0488(15) Uani 1 1 d . . . . .
H4 H 0.4533 0.2180 0.5459 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4355(3) -0.1081(14) 0.5356(6) 0.072(2) Uani 1 1 d . . . . .
H3A H 0.4098 -0.0889 0.4797 0.108 Uiso 1 1 calc R U . . .
H3B H 0.4139 -0.1172 0.5971 0.108 Uiso 1 1 calc R U . . .
H3C H 0.4572 -0.2401 0.5265 0.108 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl02 2.3130(16) . ?
Pt01 Cl03 2.4531(15) . ?
Pt01 C004 1.973(6) . ?
Pt01 N00B 2.017(5) . ?
C004 C00A 1.404(9) . ?
C004 C10 1.408(10) . ?
C007 H007 0.9300 . ?
C007 C00C 1.385(11) . ?
C007 C0AA 1.386(9) . ?
C00A C00J 1.465(9) . ?
C00A C00N 1.397(10) . ?
N00B C00J 1.353(8) . ?
N00B C00O 1.340(9) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.348(11) . ?
C00E H00E 0.9300 . ?
C00E C1AA 1.397(11) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.372(9) . ?
C00I C8 1.360(12) . ?
C00J C9 1.384(9) . ?
C00N H00N 0.9300 . ?
C00N C7 1.368(12) . ?
C00O H00O 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.381(12) . ?
C9 H9 0.9300 . ?
C3AA H3AA 0.9300 . ?
C3AA C7 1.370(12) . ?
C3AA C10 1.390(10) . ?
C6 H6 0.9300 . ?
C6 C0AA 1.383(9) . ?
C6 C1AA 1.377(10) . ?
C7 H7 0.9300 . ?
C0AA C4 1.506(8) . ?
C1AA H1AA 0.9300 . ?
C10 H10 0.9300 . ?
N2AA H2AA 0.8900 . ?
N2AA H2AB 0.8900 . ?
N2AA H2AC 0.8900 . ?
N2AA C4 1.491(8) . ?
C4 H4 0.9800 . ?
C4 C3 1.515(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
Cl02 Pt01 Cl03 87.26(6) . . ?
C004 Pt01 Cl02 95.7(2) . . ?
C004 Pt01 Cl03 173.85(19) . . ?
C004 Pt01 N00B 81.2(3) . . ?
N00B Pt01 Cl02 176.22(16) . . ?
N00B Pt01 Cl03 95.99(17) . . ?
C00A C004 Pt01 114.5(5) . . ?
C00A C004 C10 117.3(6) . . ?
C10 C004 Pt01 128.1(5) . . ?
C00C C007 H007 119.6 . . ?
C00C C007 C0AA 120.8(7) . . ?
C0AA C007 H007 119.6 . . ?
C004 C00A C00J 114.9(6) . . ?
C00N C00A C004 120.6(8) . . ?
C00N C00A C00J 124.5(7) . . ?
C00J N00B Pt01 115.8(5) . . ?
C00O N00B Pt01 125.6(5) . . ?
C00O N00B C00J 118.5(6) . . ?
C007 C00C H00C 120.1 . . ?
C00E C00C C007 119.8(7) . . ?
C00E C00C H00C 120.1 . . ?
C00C C00E H00E 119.6 . . ?
C00C C00E C1AA 120.8(8) . . ?
C1AA C00E H00E 119.6 . . ?
C00O C00I H00I 120.4 . . ?
C8 C00I H00I 120.4 . . ?
C8 C00I C00O 119.3(8) . . ?
N00B C00J C00A 113.5(6) . . ?
N00B C00J C9 120.7(7) . . ?
C9 C00J C00A 125.8(7) . . ?
C00A C00N H00N 120.1 . . ?
C7 C00N C00A 119.8(8) . . ?
C7 C00N H00N 120.1 . . ?
N00B C00O C00I 122.7(7) . . ?
N00B C00O H00O 118.7 . . ?
C00I C00O H00O 118.7 . . ?
C00I C8 H8 120.5 . . ?
C00I C8 C9 118.9(8) . . ?
C9 C8 H8 120.5 . . ?
C00J C9 H9 120.1 . . ?
C8 C9 C00J 119.8(8) . . ?
C8 C9 H9 120.1 . . ?
C7 C3AA H3AA 120.4 . . ?
C7 C3AA C10 119.1(9) . . ?
C10 C3AA H3AA 120.4 . . ?
C0AA C6 H6 119.6 . . ?
C1AA C6 H6 119.6 . . ?
C1AA C6 C0AA 120.8(7) . . ?
C00N C7 C3AA 121.6(8) . . ?
C00N C7 H7 119.2 . . ?
C3AA C7 H7 119.2 . . ?
C007 C0AA C4 119.9(6) . . ?
C6 C0AA C007 118.6(6) . . ?
C6 C0AA C4 121.5(6) . . ?
C00E C1AA H1AA 120.4 . . ?
C6 C1AA C00E 119.2(8) . . ?
C6 C1AA H1AA 120.4 . . ?
C004 C10 H10 119.2 . . ?
C3AA C10 C004 121.5(8) . . ?
C3AA C10 H10 119.2 . . ?
H2AA N2AA H2AB 109.5 . . ?
H2AA N2AA H2AC 109.5 . . ?
H2AB N2AA H2AC 109.5 . . ?
C4 N2AA H2AA 109.5 . . ?
C4 N2AA H2AB 109.5 . . ?
C4 N2AA H2AC 109.5 . . ?
C0AA C4 H4 108.1 . . ?
C0AA C4 C3 113.5(6) . . ?
N2AA C4 C0AA 110.9(5) . . ?
N2AA C4 H4 108.1 . . ?
N2AA C4 C3 108.0(6) . . ?
C3 C4 H4 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 C004 C00A C00J -2.4(7) . . . . ?
Pt01 C004 C00A C00N 177.1(5) . . . . ?
Pt01 C004 C10 C3AA -176.0(6) . . . . ?
Pt01 N00B C00J C00A 0.5(7) . . . . ?
Pt01 N00B C00J C9 179.9(5) . . . . ?
Pt01 N00B C00O C00I -177.5(5) . . . . ?
C004 C00A C00J N00B 1.2(8) . . . . ?
C004 C00A C00J C9 -178.1(7) . . . . ?
C004 C00A C00N C7 -0.3(11) . . . . ?
C007 C00C C00E C1AA 0.0(13) . . . . ?
C007 C0AA C4 N2AA -120.9(6) . . . . ?
C007 C0AA C4 C3 117.2(7) . . . . ?
C00A C004 C10 C3AA 0.5(10) . . . . ?
C00A C00J C9 C8 176.3(7) . . . . ?
C00A C00N C7 C3AA -0.2(13) . . . . ?
N00B C00J C9 C8 -3.1(11) . . . . ?
C00C C007 C0AA C6 0.1(11) . . . . ?
C00C C007 C0AA C4 -178.6(7) . . . . ?
C00C C00E C1AA C6 -0.2(13) . . . . ?
C00I C8 C9 C00J 1.6(13) . . . . ?
C00J C00A C00N C7 179.1(7) . . . . ?
C00J N00B C00O C00I -0.3(10) . . . . ?
C00N C00A C00J N00B -178.2(7) . . . . ?
C00N C00A C00J C9 2.4(11) . . . . ?
C00O N00B C00J C00A -177.0(5) . . . . ?
C00O N00B C00J C9 2.4(10) . . . . ?
C00O C00I C8 C9 0.4(13) . . . . ?
C8 C00I C00O N00B -1.1(12) . . . . ?
C6 C0AA C4 N2AA 60.4(8) . . . . ?
C6 C0AA C4 C3 -61.4(9) . . . . ?
C7 C3AA C10 C004 -0.9(12) . . . . ?
C0AA C007 C00C C00E 0.0(12) . . . . ?
C0AA C6 C1AA C00E 0.3(12) . . . . ?
C1AA C6 C0AA C007 -0.3(11) . . . . ?
C1AA C6 C0AA C4 178.4(7) . . . . ?
C10 C004 C00A C00J -179.3(6) . . . . ?
C10 C004 C00A C00N 0.1(9) . . . . ?
C10 C3AA C7 C00N 0.7(13) . . . . ?


_olex2_exptl_crystal_mounting_method Many.
_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 38.037
_oxdiff_exptl_absorpt_empirical_full_min 0.697

# start Validation Reply Form
_vrf_PLAT902_rmbart              
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Mismatch between cell parameters in the CIF and .fcf file.
;
# 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_rjj_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2kdg7p
_database_code_depnum_ccdc_archive 'CCDC 2365462'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        S-ABA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C4 H10 N O2'
_chemical_formula_sum            'C15 H18 Cl2 N2 O2 Pt'
_chemical_formula_weight         524.30
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.7103(4)
_cell_length_b                   7.5618(3)
_cell_length_c                   16.8169(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.556(3)
_cell_angle_gamma                90
_cell_volume                     1694.91(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.7050
_cell_measurement_theta_min      4.7220
_shelx_estimated_absorpt_T_max   0.260
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    18.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       
'ABACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 'slowly evaperate.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14386
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  46.00   0.50    0.52    --    0.00  77.00  60.00  154
  2  ω    -89.00 -37.00   0.50    0.52    --    0.00 -19.00  60.00  104
  3  ω     -8.00  21.00   0.50    0.52    --    0.00 -82.00-120.00   58
  4  ω    -88.00 -28.00   0.50    0.52    --    0.00 -38.00   0.00  120
  5  ω     -5.00  23.00   0.50    0.52    --    0.00 -38.00   0.00   56
  6  ω     13.00  38.00   0.50    0.52    --    0.00  82.00-150.00   50
  7  ω    -33.00   5.00   0.50    0.52    --    0.00  82.00-150.00   76
  8  ω     83.00 183.00   0.50    2.07    --  101.90  57.00  90.00  200
  9  ω     69.00 189.00   0.50    2.07    --  101.90  19.00  30.00  240
 10  ω     13.00  46.00   0.50    2.07    --  101.90 -19.00  30.00   66
 11  ω     78.00 135.00   0.50    2.07    --  101.90  57.00  30.00  114
 12  ω     82.00 110.00   0.50    2.07    --  101.90  82.00 -30.00   56
 13  ω     75.00 155.00   0.50    2.07    --  101.90  77.00-150.00  160
 14  ω    161.00 188.00   0.50    2.07    --  101.90  77.00-150.00   54
 15  ω     24.00 124.00   0.50    2.07    --  101.90 -19.00 -90.00  200
 16  ω     69.00 179.00   0.50    2.07    --  101.90  19.00-180.00  220
 17  ω     13.00 112.00   0.50    2.07    --  101.90 -38.00-180.00  198
 18  ω     63.00 118.00   0.50    2.07    --  101.90 -19.00  30.00  110
 19  ω    150.00 175.00   0.50    2.07    --  101.90  38.00 -30.00   50
 20  ω     18.00 133.00   0.50    2.07    --  101.90 -77.00 -60.00  230
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364296000
_diffrn_orient_matrix_UB_12      0.1774861000
_diffrn_orient_matrix_UB_13      0.0415547000
_diffrn_orient_matrix_UB_21      -0.0953435000
_diffrn_orient_matrix_UB_22      0.0110948000
_diffrn_orient_matrix_UB_23      0.0333708000
_diffrn_orient_matrix_UB_31      0.0543243000
_diffrn_orient_matrix_UB_32      -0.0993842000
_diffrn_orient_matrix_UB_33      0.0776810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5117
_reflns_number_total             5933
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.198
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      0.994
_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)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1067
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00N) \\sim Ueq, Uanis(C011) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00N) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C00Z(H00Z), C011(H011)
3.b Secondary CH2 refined with riding coordinates:
 C00S(H00U,H00V), C00U(H00D,H00E)
3.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C015(H015), C017(H017), C00T(H00T), C00A(H00A), C00G(H00G),
 C00R(H00R), C00B(H00B), C014(H014), C00H(H00H), C016(H016), C00Q(H00Q),
 C00F(H00F), C013(H013), C00C(H00C), C00L(H00L)
3.d Fitted hexagon refined as free rotating group:
 N008(C00W,C015,C017,C00T,C00X), C00A(C00G,C00R,C00E,N00D,C00B), C00M(C009,
 C014,C00H,C016,C00Q), C00N(C00V,C00F,C013,C00C,C00L)
3.e Tetrahedral OH refined with riding coordinates:
 O00P(H00P)
3.f Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K), N00O(H00N,H00O,H00S), N012(H01A,H01B,H01C), C018(H01D,
 H01E,H01F)
3.g Idealised tetrahedral OH refined as rotating group:
 O00J(H00M)
;
_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
Pt01 Pt 0.23639(5) 0.26155(5) 0.01188(4) 0.0195(2) Uani 1 1 d . . . . .
Pt02 Pt 0.73538(5) 0.61127(5) 0.51062(4) 0.0202(2) Uani 1 1 d . . . . .
Cl03 Cl 0.1410(3) 0.1746(7) 0.1106(3) 0.0260(11) Uani 1 1 d . . . . .
Cl04 Cl 0.0939(3) 0.2094(7) -0.0928(3) 0.0219(11) Uani 1 1 d . . . . .
Cl05 Cl 0.5951(3) 0.6572(8) 0.4042(3) 0.0271(12) Uani 1 1 d . . . . .
Cl06 Cl 0.6332(3) 0.6783(7) 0.6067(3) 0.0280(11) Uani 1 1 d . . . . .
O007 O 0.3308(8) 0.6843(17) 0.3295(7) 0.033(3) Uani 1 1 d . . . . .
N008 N 0.8585(7) 0.5472(16) 0.5966(5) 0.025(4) Uani 1 1 d G . . . .
C00W C 0.8655(7) 0.5531(17) 0.6804(6) 0.034(5) Uani 1 1 d G . . . .
H00W H 0.8115 0.5989 0.7006 0.040 Uiso 1 1 calc R U . . .
C015 C 0.9516(9) 0.492(2) 0.7345(4) 0.035(5) Uani 1 1 d G . . . .
H015 H 0.9563 0.4957 0.7918 0.042 Uiso 1 1 calc R U . . .
C017 C 1.0306(8) 0.425(2) 0.7049(6) 0.038(6) Uani 1 1 d G . . . .
H017 H 1.0894 0.3827 0.7419 0.046 Uiso 1 1 calc R U . . .
C00T C 1.0236(7) 0.4188(18) 0.6212(7) 0.028(5) Uani 1 1 d G . . . .
H00T H 1.0776 0.3729 0.6009 0.034 Uiso 1 1 calc R U . . .
C00X C 0.9376(8) 0.4801(17) 0.5670(5) 0.023(4) Uani 1 1 d G . . . .
C00A C 0.4569(8) 0.3797(18) 0.2331(4) 0.033(5) Uani 1 1 d G . . . .
H00A H 0.4631 0.3738 0.2905 0.039 Uiso 1 1 calc R U . . .
C00G C 0.5344(7) 0.4503(19) 0.2025(6) 0.033(5) Uani 1 1 d G . . . .
H00G H 0.5935 0.4926 0.2390 0.040 Uiso 1 1 calc R U . . .
C00R C 0.5253(7) 0.4589(19) 0.1185(6) 0.032(5) Uani 1 1 d G . . . .
H00R H 0.5782 0.5071 0.0976 0.038 Uiso 1 1 calc R U . . .
C00E C 0.4388(8) 0.3969(18) 0.0652(4) 0.029(5) Uani 1 1 d G . . . .
N00D N 0.3614(7) 0.3264(16) 0.0957(5) 0.019(3) Uani 1 1 d G . . . .
C00B C 0.3705(7) 0.3177(15) 0.1797(5) 0.019(4) Uani 1 1 d G . . . .
H00B H 0.3176 0.2695 0.2006 0.023 Uiso 1 1 calc R U . . .
C00I C 0.1676(15) 0.743(3) -0.1120(11) 0.039(5) Uani 1 1 d . . . . .
H00I H 0.1030 0.7289 -0.1513 0.059 Uiso 1 1 calc R U . . .
H00J H 0.2154 0.6561 -0.1233 0.059 Uiso 1 1 calc R U . . .
H00K H 0.1934 0.8628 -0.1169 0.059 Uiso 1 1 calc R U . . .
O00J O 0.3357(9) 0.767(2) 0.1765(7) 0.040(3) Uani 1 1 d . . . . .
H00M H 0.3364 0.7171 0.2212 0.061 Uiso 1 1 calc R U . . .
O00K O 0.1771(8) 0.6708(19) 0.1450(7) 0.036(3) Uani 1 1 d . . . . .
C00M C 0.8249(7) 0.5483(17) 0.4362(6) 0.025(4) Uani 1 1 d G . . . .
C009 C 0.9171(8) 0.4826(18) 0.4788(5) 0.023(4) Uani 1 1 d G . . . .
C014 C 0.9871(7) 0.4258(18) 0.4365(6) 0.030(5) Uani 1 1 d G . . . .
H014 H 1.0501 0.3809 0.4656 0.036 Uiso 1 1 calc R U . . .
C00H C 0.9649(7) 0.4345(19) 0.3516(6) 0.030(4) Uani 1 1 d G . . . .
H00H H 1.0128 0.3956 0.3227 0.036 Uiso 1 1 calc R U . . .
C016 C 0.8728(8) 0.5002(18) 0.3090(5) 0.029(4) Uani 1 1 d G . . . .
H016 H 0.8576 0.5062 0.2509 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.8028(6) 0.5571(17) 0.3513(6) 0.022(4) Uani 1 1 d G . . . .
H00Q H 0.7398 0.6019 0.3222 0.027 Uiso 1 1 calc R U . . .
C00N C 0.3242(7) 0.3323(18) -0.0627(6) 0.021(4) Uani 1 1 d G U . . .
C00V C 0.4172(8) 0.3994(18) -0.0228(4) 0.025(4) Uani 1 1 d G . . . .
C00F C 0.4839(7) 0.4585(18) -0.0677(6) 0.025(4) Uani 1 1 d G . . . .
H00F H 0.5474 0.5044 -0.0404 0.029 Uiso 1 1 calc R U . . .
C013 C 0.4577(8) 0.4503(19) -0.1527(6) 0.033(5) Uani 1 1 d G . . . .
H013 H 0.5033 0.4907 -0.1834 0.039 Uiso 1 1 calc R U . . .
C00C C 0.3647(8) 0.3832(19) -0.1926(4) 0.030(5) Uani 1 1 d G . . . .
H00C H 0.3468 0.3776 -0.2507 0.036 Uiso 1 1 calc R U . . .
C00L C 0.2980(7) 0.3241(18) -0.1477(6) 0.028(4) Uani 1 1 d G . . . .
H00L H 0.2345 0.2782 -0.1750 0.033 Uiso 1 1 calc R U . . .
N00O N 0.0701(8) 0.8264(16) -0.0122(7) 0.027(2) Uani 1 1 d . . . . .
H00N H 0.0112 0.7823 -0.0423 0.032 Uiso 1 1 calc R U . . .
H00O H 0.0784 0.9390 -0.0285 0.032 Uiso 1 1 calc R U . . .
H00S H 0.0690 0.8263 0.0417 0.032 Uiso 1 1 calc R U . . .
O00P O 0.1754(8) 0.572(2) 0.2980(7) 0.037(3) Uani 1 1 d . . . . .
H00P H 0.1806 0.5943 0.2503 0.055 Uiso 1 1 calc R U . . .
C00S C 0.2524(11) 0.767(3) 0.0388(9) 0.027(4) Uani 1 1 d . . . . .
H00U H 0.3085 0.6988 0.0265 0.032 Uiso 1 1 calc R U . . .
H00V H 0.2663 0.8943 0.0318 0.032 Uiso 1 1 calc R U . . .
C00U C 0.2521(11) 0.600(3) 0.4369(10) 0.025(3) Uani 1 1 d . . . . .
H00D H 0.2179 0.4860 0.4410 0.030 Uiso 1 1 calc R U . . .
H00E H 0.2092 0.6944 0.4511 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.2498(13) 0.736(3) 0.1248(11) 0.034(5) Uani 1 1 d . . . . .
C00Z C 0.1535(11) 0.716(2) -0.0243(9) 0.025(3) Uani 1 1 d . . . . .
H00Z H 0.1378 0.5889 -0.0166 0.030 Uiso 1 1 calc R U . . .
C010 C 0.2560(13) 0.625(3) 0.3504(11) 0.035(4) Uani 1 1 d . . . . .
C011 C 0.3508(12) 0.600(2) 0.5016(10) 0.029(4) Uani 1 1 d . U . . .
H011 H 0.3886 0.4894 0.4956 0.035 Uiso 1 1 calc R U . . .
N012 N 0.4152(8) 0.7599(15) 0.4917(7) 0.028(3) Uani 1 1 d . . . . .
H01A H 0.4219 0.7653 0.4391 0.034 Uiso 1 1 calc R U . . .
H01B H 0.4768 0.7491 0.5262 0.034 Uiso 1 1 calc R U . . .
H01C H 0.3851 0.8604 0.5037 0.034 Uiso 1 1 calc R U . . .
C018 C 0.3339(12) 0.607(3) 0.5884(10) 0.029(4) Uani 1 1 d . . . . .
H01D H 0.3009 0.7187 0.5961 0.043 Uiso 1 1 calc R U . . .
H01E H 0.3987 0.5995 0.6282 0.043 Uiso 1 1 calc R U . . .
H01F H 0.2914 0.5078 0.5966 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl03 2.433(4) . ?
Pt01 Cl04 2.336(4) . ?
Pt01 N00D 2.009(7) . ?
Pt01 C00N 2.005(7) . ?
Pt02 Cl05 2.326(4) . ?
Pt02 Cl06 2.427(4) . ?
Pt02 N008 2.008(8) . ?
Pt02 C00M 2.005(7) . ?
O007 C010 1.24(2) . ?
N008 C00W 1.3900 . ?
N008 C00X 1.3900 . ?
C00W H00W 0.9500 . ?
C00W C015 1.3900 . ?
C015 H015 0.9500 . ?
C015 C017 1.3900 . ?
C017 H017 0.9500 . ?
C017 C00T 1.3900 . ?
C00T H00T 0.9500 . ?
C00T C00X 1.3900 . ?
C00X C009 1.444(11) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.3900 . ?
C00A C00B 1.3900 . ?
C00G H00G 0.9500 . ?
C00G C00R 1.3900 . ?
C00R H00R 0.9500 . ?
C00R C00E 1.3900 . ?
C00E N00D 1.3900 . ?
C00E C00V 1.438(10) . ?
N00D C00B 1.3900 . ?
C00B H00B 0.9500 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00I C00Z 1.55(2) . ?
O00J H00M 0.8400 . ?
O00J C00Y 1.31(2) . ?
O00K C00Y 1.23(2) . ?
C00M C009 1.3900 . ?
C00M C00Q 1.3900 . ?
C009 C014 1.3900 . ?
C014 H014 0.9500 . ?
C014 C00H 1.3900 . ?
C00H H00H 0.9500 . ?
C00H C016 1.3900 . ?
C016 H016 0.9500 . ?
C016 C00Q 1.3900 . ?
C00Q H00Q 0.9500 . ?
C00N C00V 1.3900 . ?
C00N C00L 1.3900 . ?
C00V C00F 1.3900 . ?
C00F H00F 0.9500 . ?
C00F C013 1.3900 . ?
C013 H013 0.9500 . ?
C013 C00C 1.3900 . ?
C00C H00C 0.9500 . ?
C00C C00L 1.3900 . ?
C00L H00L 0.9500 . ?
N00O H00N 0.9100 . ?
N00O H00O 0.9100 . ?
N00O H00S 0.9100 . ?
N00O C00Z 1.468(18) . ?
O00P H00P 0.8400 . ?
O00P C010 1.31(2) . ?
C00S H00U 0.9900 . ?
C00S H00V 0.9900 . ?
C00S C00Y 1.47(2) . ?
C00S C00Z 1.56(2) . ?
C00U H00D 0.9900 . ?
C00U H00E 0.9900 . ?
C00U C010 1.48(2) . ?
C00U C011 1.52(2) . ?
C00Z H00Z 1.0000 . ?
C011 H011 1.0000 . ?
C011 N012 1.530(19) . ?
C011 C018 1.53(2) . ?
N012 H01A 0.9100 . ?
N012 H01B 0.9100 . ?
N012 H01C 0.9100 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl04 Pt01 Cl03 88.85(15) . . ?
N00D Pt01 Cl03 95.4(3) . . ?
N00D Pt01 Cl04 174.6(3) . . ?
C00N Pt01 Cl03 175.8(3) . . ?
C00N Pt01 Cl04 95.3(3) . . ?
C00N Pt01 N00D 80.5(4) . . ?
Cl05 Pt02 Cl06 88.78(15) . . ?
N008 Pt02 Cl05 173.9(4) . . ?
N008 Pt02 Cl06 95.2(3) . . ?
C00M Pt02 Cl05 94.1(3) . . ?
C00M Pt02 Cl06 176.8(3) . . ?
C00M Pt02 N008 81.8(4) . . ?
C00W N008 Pt02 124.7(5) . . ?
C00W N008 C00X 120.0 . . ?
C00X N008 Pt02 115.1(6) . . ?
N008 C00W H00W 120.0 . . ?
N008 C00W C015 120.0 . . ?
C015 C00W H00W 120.0 . . ?
C00W C015 H015 120.0 . . ?
C00W C015 C017 120.0 . . ?
C017 C015 H015 120.0 . . ?
C015 C017 H017 120.0 . . ?
C00T C017 C015 120.0 . . ?
C00T C017 H017 120.0 . . ?
C017 C00T H00T 120.0 . . ?
C00X C00T C017 120.0 . . ?
C00X C00T H00T 120.0 . . ?
N008 C00X C009 112.5(8) . . ?
C00T C00X N008 120.0 . . ?
C00T C00X C009 127.5(8) . . ?
C00G C00A H00A 120.0 . . ?
C00G C00A C00B 120.0 . . ?
C00B C00A H00A 120.0 . . ?
C00A C00G H00G 120.0 . . ?
C00R C00G C00A 120.0 . . ?
C00R C00G H00G 120.0 . . ?
C00G C00R H00R 120.0 . . ?
C00E C00R C00G 120.0 . . ?
C00E C00R H00R 120.0 . . ?
C00R C00E C00V 126.8(8) . . ?
N00D C00E C00R 120.0 . . ?
N00D C00E C00V 113.2(8) . . ?
C00E N00D Pt01 115.7(5) . . ?
C00B N00D Pt01 124.1(5) . . ?
C00B N00D C00E 120.0 . . ?
C00A C00B H00B 120.0 . . ?
N00D C00B C00A 120.0 . . ?
N00D C00B H00B 120.0 . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00Z C00I H00I 109.5 . . ?
C00Z C00I H00J 109.5 . . ?
C00Z C00I H00K 109.5 . . ?
C00Y O00J H00M 109.5 . . ?
C009 C00M Pt02 112.3(5) . . ?
C009 C00M C00Q 120.0 . . ?
C00Q C00M Pt02 127.7(5) . . ?
C00M C009 C00X 117.9(8) . . ?
C00M C009 C014 120.0 . . ?
C014 C009 C00X 122.0(8) . . ?
C009 C014 H014 120.0 . . ?
C00H C014 C009 120.0 . . ?
C00H C014 H014 120.0 . . ?
C014 C00H H00H 120.0 . . ?
C014 C00H C016 120.0 . . ?
C016 C00H H00H 120.0 . . ?
C00H C016 H016 120.0 . . ?
C00Q C016 C00H 120.0 . . ?
C00Q C016 H016 120.0 . . ?
C00M C00Q H00Q 120.0 . . ?
C016 C00Q C00M 120.0 . . ?
C016 C00Q H00Q 120.0 . . ?
C00V C00N Pt01 114.3(5) . . ?
C00V C00N C00L 120.0 . . ?
C00L C00N Pt01 125.6(5) . . ?
C00N C00V C00E 115.9(8) . . ?
C00F C00V C00E 124.0(8) . . ?
C00F C00V C00N 120.0 . . ?
C00V C00F H00F 120.0 . . ?
C00V C00F C013 120.0 . . ?
C013 C00F H00F 120.0 . . ?
C00F C013 H013 120.0 . . ?
C00C C013 C00F 120.0 . . ?
C00C C013 H013 120.0 . . ?
C013 C00C H00C 120.0 . . ?
C013 C00C C00L 120.0 . . ?
C00L C00C H00C 120.0 . . ?
C00N C00L H00L 120.0 . . ?
C00C C00L C00N 120.0 . . ?
C00C C00L H00L 120.0 . . ?
H00N N00O H00O 109.5 . . ?
H00N N00O H00S 109.5 . . ?
H00O N00O H00S 109.5 . . ?
C00Z N00O H00N 109.5 . . ?
C00Z N00O H00O 109.5 . . ?
C00Z N00O H00S 109.5 . . ?
C010 O00P H00P 109.5 . . ?
H00U C00S H00V 107.6 . . ?
C00Y C00S H00U 108.7 . . ?
C00Y C00S H00V 108.7 . . ?
C00Y C00S C00Z 114.2(14) . . ?
C00Z C00S H00U 108.7 . . ?
C00Z C00S H00V 108.7 . . ?
H00D C00U H00E 107.1 . . ?
C010 C00U H00D 107.8 . . ?
C010 C00U H00E 107.8 . . ?
C010 C00U C011 118.1(13) . . ?
C011 C00U H00D 107.8 . . ?
C011 C00U H00E 107.8 . . ?
O00J C00Y C00S 113.5(15) . . ?
O00K C00Y O00J 123.3(16) . . ?
O00K C00Y C00S 122.9(16) . . ?
C00I C00Z C00S 109.4(14) . . ?
C00I C00Z H00Z 109.3 . . ?
N00O C00Z C00I 109.4(13) . . ?
N00O C00Z C00S 110.2(13) . . ?
N00O C00Z H00Z 109.3 . . ?
C00S C00Z H00Z 109.3 . . ?
O007 C010 O00P 123.0(16) . . ?
O007 C010 C00U 123.1(17) . . ?
O00P C010 C00U 113.8(15) . . ?
C00U C011 H011 108.9 . . ?
C00U C011 N012 111.1(13) . . ?
C00U C011 C018 111.9(13) . . ?
N012 C011 H011 108.9 . . ?
N012 C011 C018 107.1(13) . . ?
C018 C011 H011 108.9 . . ?
C011 N012 H01A 109.5 . . ?
C011 N012 H01B 109.5 . . ?
C011 N012 H01C 109.5 . . ?
H01A N012 H01B 109.5 . . ?
H01A N012 H01C 109.5 . . ?
H01B N012 H01C 109.5 . . ?
C011 C018 H01D 109.5 . . ?
C011 C018 H01E 109.5 . . ?
C011 C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N00D C00B C00A -174.4(10) . . . . ?
Pt01 C00N C00V C00E 4.1(11) . . . . ?
Pt01 C00N C00V C00F -178.0(9) . . . . ?
Pt01 C00N C00L C00C 177.7(10) . . . . ?
Pt02 N008 C00W C015 174.6(10) . . . . ?
Pt02 N008 C00X C00T -175.1(9) . . . . ?
Pt02 N008 C00X C009 4.4(10) . . . . ?
Pt02 C00M C009 C00X -4.0(10) . . . . ?
Pt02 C00M C009 C014 177.5(8) . . . . ?
Pt02 C00M C00Q C016 -177.0(10) . . . . ?
N008 C00W C015 C017 0.0 . . . . ?
N008 C00X C009 C00M -0.2(12) . . . . ?
N008 C00X C009 C014 178.3(7) . . . . ?
C00W N008 C00X C00T 0.0 . . . . ?
C00W N008 C00X C009 179.5(12) . . . . ?
C00W C015 C017 C00T 0.0 . . . . ?
C015 C017 C00T C00X 0.0 . . . . ?
C017 C00T C00X N008 0.0 . . . . ?
C017 C00T C00X C009 -179.4(14) . . . . ?
C00T C00X C009 C00M 179.2(8) . . . . ?
C00T C00X C009 C014 -2.3(15) . . . . ?
C00X N008 C00W C015 0.0 . . . . ?
C00X C009 C014 C00H -178.5(13) . . . . ?
C00A C00G C00R C00E 0.0 . . . . ?
C00G C00A C00B N00D 0.0 . . . . ?
C00G C00R C00E N00D 0.0 . . . . ?
C00G C00R C00E C00V 178.8(14) . . . . ?
C00R C00E N00D Pt01 174.9(9) . . . . ?
C00R C00E N00D C00B 0.0 . . . . ?
C00R C00E C00V C00N -178.9(8) . . . . ?
C00R C00E C00V C00F 3.3(16) . . . . ?
C00E N00D C00B C00A 0.0 . . . . ?
C00E C00V C00F C013 177.8(13) . . . . ?
N00D C00E C00V C00N 0.0(12) . . . . ?
N00D C00E C00V C00F -177.9(8) . . . . ?
C00B C00A C00G C00R 0.0 . . . . ?
C00M C009 C014 C00H 0.0 . . . . ?
C009 C00M C00Q C016 0.0 . . . . ?
C009 C014 C00H C016 0.0 . . . . ?
C014 C00H C016 C00Q 0.0 . . . . ?
C00H C016 C00Q C00M 0.0 . . . . ?
C00Q C00M C009 C00X 178.5(12) . . . . ?
C00Q C00M C009 C014 0.0 . . . . ?
C00N C00V C00F C013 0.0 . . . . ?
C00V C00E N00D Pt01 -4.0(11) . . . . ?
C00V C00E N00D C00B -178.9(12) . . . . ?
C00V C00N C00L C00C 0.0 . . . . ?
C00V C00F C013 C00C 0.0 . . . . ?
C00F C013 C00C C00L 0.0 . . . . ?
C013 C00C C00L C00N 0.0 . . . . ?
C00L C00N C00V C00E -178.0(12) . . . . ?
C00L C00N C00V C00F 0.0 . . . . ?
C00Y C00S C00Z C00I -176.5(19) . . . . ?
C00Y C00S C00Z N00O 63(2) . . . . ?
C00Z C00S C00Y O00J 175.1(17) . . . . ?
C00Z C00S C00Y O00K 2(3) . . . . ?
C010 C00U C011 N012 50(2) . . . . ?
C010 C00U C011 C018 169.4(18) . . . . ?
C011 C00U C010 O007 -17(3) . . . . ?
C011 C00U C010 O00P 160.6(17) . . . . ?


_olex2_exptl_crystal_mounting_method many
_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 4.073
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_rjj_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc2kdg5m
_database_code_depnum_ccdc_archive 'CCDC 2365460'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
'Jiajia Ren'
;Nankai University
China
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        RABA
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C4 H10 N O2'
_chemical_formula_sum            'C15 H18 Cl2 N2 O2 Pt'
_chemical_formula_weight         524.30
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.74620(10)
_cell_length_b                   7.54290(10)
_cell_length_c                   16.79970(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.6710(10)
_cell_angle_gamma                90
_cell_volume                     1692.55(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7392
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5170
_cell_measurement_theta_min      4.7260
_shelx_estimated_absorpt_T_max   0.259
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    18.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       
'ABACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 'slowly evaperate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10528
_diffrn_reflns_point_group_measured_fraction_full 0.739
_diffrn_reflns_point_group_measured_fraction_max 0.700
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.883
_diffrn_reflns_theta_min         4.748
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  55.00   0.50    0.50    --    0.00  25.00 122.00   50
  2  ω    -40.00 -14.00   0.50    0.50    --    0.00 -25.00 -41.00   52
  3  ω     47.00  72.00   0.50    0.50    --  101.30 -25.00 -41.00   50
  4  ω    132.00 186.00   0.50    0.50    --  101.30  25.00 122.00  108
  5  ω    -34.00  39.00   0.50    0.50    --    0.00  82.00  90.00  146
  6  ω    -16.00  47.00   0.50    0.50    --    0.00  77.00 -30.00  126
  7  ω     -1.00  39.00   0.50    0.50    --    0.00  82.00   0.00   80
  8  ω     84.00 191.00   0.50    0.50    --  101.30  38.00  90.00  214
  9  ω     12.00 132.00   0.50    0.50    --  101.30 -77.00-180.00  240
 10  ω     78.00 128.00   0.50    0.50    --  101.30  19.00  60.00  100
 11  ω     12.00 128.00   0.50    0.50    --  101.30 -57.00 -30.00  232
 12  ω    151.00 176.00   0.50    0.50    --  101.30  19.00  60.00   50
 13  ω    103.00 129.00   0.50    0.50    --  101.30  82.00 -90.00   52
 14  ω     24.00 118.00   0.50    0.50    --  101.30 -57.00-180.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0710114000
_diffrn_orient_matrix_UB_12      0.0497942000
_diffrn_orient_matrix_UB_13      0.0824438000
_diffrn_orient_matrix_UB_21      -0.0909164000
_diffrn_orient_matrix_UB_22      0.0424596000
_diffrn_orient_matrix_UB_23      0.0355069000
_diffrn_orient_matrix_UB_31      -0.0017107000
_diffrn_orient_matrix_UB_32      -0.1934914000
_diffrn_orient_matrix_UB_33      0.0290458000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.349
_reflns_Friedel_fraction_full    0.435
_reflns_Friedel_fraction_max     0.393
_reflns_number_gt                4568
_reflns_number_total             4959
_reflns_odcompleteness_completeness 99.76
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.009(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      0.751
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0947
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00Y) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N016) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C00D(H00O), C018(H018)
3.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C015(H01D,H01E)
3.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C010(H010), C017(H017), C0AA(H0AA)
3.d Tetrahedral OH refined with riding coordinates:
 O00F(H00F)
3.e Idealised Me refined as rotating group:
 C00O(H00Q,H00U,H00W), N00W(H00X,H00Y,H), C00Z(H00D,H00E,H00I), N011(H01A,H01B,
 H01C)
3.f Idealised tetrahedral OH refined as rotating group:
 O00Y(H00Z)
;
_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
Pt01 Pt 0.26340(2) 0.16779(4) 0.48787(2) 0.01408(14) Uani 1 1 d . . . . .
Pt02 Pt 0.76442(2) 0.81928(4) 0.98938(2) 0.01463(14) Uani 1 1 d . . . . .
Cl03 Cl 0.40503(15) 0.2195(4) 0.59225(12) 0.0196(6) Uani 1 1 d . . . . .
Cl04 Cl 0.35846(16) 0.2542(4) 0.38965(12) 0.0195(5) Uani 1 1 d . . . . .
Cl05 Cl 0.90435(14) 0.7752(4) 1.09569(11) 0.0199(5) Uani 1 1 d . . . . .
Cl06 Cl 0.86670(16) 0.7549(4) 0.89353(13) 0.0239(6) Uani 1 1 d . . . . .
N007 N 0.6398(5) 0.8841(12) 0.9029(4) 0.0167(18) Uani 1 1 d . . . . .
O008 O 0.6753(4) 0.2572(10) 0.6448(3) 0.0226(16) Uani 1 1 d . . . . .
C009 C 0.0839(7) 0.0334(17) 0.5241(6) 0.021(2) Uani 1 1 d . . . . .
C00A C 0.1786(6) 0.1008(15) 0.5635(4) 0.013(2) Uani 1 1 d . . . . .
C00B C 0.7505(7) 0.1633(18) 0.5361(6) 0.022(2) Uani 1 1 d . . . . .
H00A H 0.7639 0.0385 0.5298 0.026 Uiso 1 1 calc R U . . .
H00B H 0.8052 0.2298 0.5232 0.026 Uiso 1 1 calc R U . . .
C00C C 0.0416(8) -0.0177(19) 0.6516(6) 0.030(3) Uani 1 1 d . . . . .
H00C H -0.0032 -0.0564 0.6815 0.036 Uiso 1 1 calc R U . . .
C00D C 0.8524(6) 0.3276(13) 1.0019(5) 0.0199(19) Uani 1 1 d . . . . .
H00O H 0.8893 0.4363 0.9964 0.024 Uiso 1 1 calc R U . . .
C00E C 0.0620(7) 0.0353(17) 0.4330(5) 0.021(2) Uani 1 1 d . . . . .
O00F O 0.8348(5) 0.1646(13) 0.6751(4) 0.033(2) Uani 1 1 d . . . . .
H00F H 0.8340 0.2039 0.7205 0.050 Uiso 1 1 calc R U . . .
C00G C 0.6328(7) 0.8783(18) 0.8221(6) 0.025(3) Uani 1 1 d . . . . .
H00G H 0.6855 0.8308 0.8031 0.030 Uiso 1 1 calc R U . . .
C00H C 0.0155(7) -0.0258(18) 0.5678(5) 0.022(2) Uani 1 1 d . . . . .
H00H H -0.0466 -0.0699 0.5406 0.026 Uiso 1 1 calc R U . . .
C00I C 0.5619(6) 0.9482(17) 0.9321(5) 0.016(2) Uani 1 1 d . . . . .
C00J C 0.6961(7) 0.8753(16) 1.1477(5) 0.020(2) Uani 1 1 d . . . . .
H00J H 0.7584 0.8340 1.1761 0.024 Uiso 1 1 calc R U . . .
C00K C -0.0253(7) -0.024(2) 0.3794(6) 0.030(3) Uani 1 1 d . . . . .
H00K H -0.0771 -0.0708 0.3999 0.036 Uiso 1 1 calc R U . . .
C00L C -0.0344(7) -0.014(2) 0.2980(5) 0.028(3) Uani 1 1 d . . . . .
H00L H -0.0927 -0.0532 0.2622 0.033 Uiso 1 1 calc R U . . .
C00M C 0.5110(7) 1.0035(18) 1.0632(5) 0.021(2) Uani 1 1 d . . . . .
H00M H 0.4489 1.0454 1.0348 0.026 Uiso 1 1 calc R U . . .
C00N C 0.2024(6) 0.1068(16) 0.6476(5) 0.018(2) Uani 1 1 d . . . . .
H00N H 0.2644 0.1507 0.6752 0.022 Uiso 1 1 calc R U . . .
C00O C 0.8352(8) 0.3201(18) 1.0876(5) 0.028(2) Uani 1 1 d . . . . .
H00Q H 0.7951 0.2183 1.0925 0.042 Uiso 1 1 calc R U . . .
H00U H 0.8012 0.4257 1.0979 0.042 Uiso 1 1 calc R U . . .
H00W H 0.8985 0.3116 1.1267 0.042 Uiso 1 1 calc R U . . .
C00P C 0.5491(7) 0.9415(18) 0.7659(5) 0.026(3) Uani 1 1 d . . . . .
H00P H 0.5460 0.9388 0.7101 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.7590(6) 0.3081(18) 0.8490(5) 0.025(2) Uani 1 1 d . . . . .
C00R C 0.0422(8) 0.0554(17) 0.2676(5) 0.028(3) Uani 1 1 d . . . . .
H00R H 0.0359 0.0643 0.2114 0.034 Uiso 1 1 calc R U . . .
C00S C 0.4770(8) 1.0105(19) 0.8790(5) 0.026(3) Uani 1 1 d . . . . .
H00S H 0.4243 1.0539 0.8992 0.031 Uiso 1 1 calc R U . . .
C00T C 0.1348(7) 0.0480(16) 0.6923(5) 0.023(3) Uani 1 1 d . . . . .
H00T H 0.1520 0.0527 0.7492 0.027 Uiso 1 1 calc R U . . .
O00U O 0.8311(5) 0.2472(11) 0.8293(4) 0.0286(19) Uani 1 1 d . . . . .
C00V C 0.6260(7) 0.9289(17) 1.1907(5) 0.024(3) Uani 1 1 d . . . . .
H00V H 0.6410 0.9188 1.2475 0.029 Uiso 1 1 calc R U . . .
N00W N 0.9151(5) 0.1720(11) 0.9919(4) 0.0205(17) Uani 1 1 d . . . . .
H00X H 0.9277 0.1747 0.9423 0.025 Uiso 1 1 calc R U . . .
H00Y H 0.8826 0.0726 0.9975 0.025 Uiso 1 1 calc R U . . .
H H 0.9726 0.1757 1.0298 0.025 Uiso 1 1 calc R U . . .
C00X C 0.6739(7) 0.8831(17) 1.0627(5) 0.019(2) Uani 1 1 d . . . . .
O00Y O 0.6747(5) 0.3610(12) 0.7982(4) 0.0290(19) Uani 1 1 d . U . . .
H00Z H 0.6769 0.3384 0.7509 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.6663(8) 0.1878(19) 0.3876(6) 0.031(3) Uani 1 1 d . . . . .
H00D H 0.7050 0.2841 0.3738 0.047 Uiso 1 1 calc R U . . .
H00E H 0.6014 0.1864 0.3505 0.047 Uiso 1 1 calc R U . . .
H00I H 0.7000 0.0778 0.3835 0.047 Uiso 1 1 calc R U . . .
C010 C 0.1275(7) 0.1106(17) 0.3214(5) 0.021(2) Uani 1 1 d . . . . .
H010 H 0.1794 0.1561 0.3007 0.025 Uiso 1 1 calc R U . . .
N011 N 0.5691(5) 0.1044(11) 0.4877(4) 0.0216(16) Uani 1 1 d . . . . .
H01A H 0.5149 0.1280 0.4483 0.026 Uiso 1 1 calc R U . . .
H01B H 0.5573 0.1314 0.5361 0.026 Uiso 1 1 calc R U . . .
H01C H 0.5838 -0.0103 0.4866 0.026 Uiso 1 1 calc R U . . .
C015 C 0.7530(6) 0.3278(16) 0.9362(5) 0.018(2) Uani 1 1 d . . . . .
H01D H 0.7118 0.2323 0.9487 0.021 Uiso 1 1 calc R U . . .
H01E H 0.7186 0.4381 0.9411 0.021 Uiso 1 1 calc R U . . .
N016 N 0.1395(5) 0.1018(14) 0.4023(4) 0.0198(18) Uani 1 1 d . U . . .
C017 C 0.4699(8) 1.009(2) 0.7950(5) 0.032(3) Uani 1 1 d . . . . .
H017 H 0.4130 1.0520 0.7588 0.038 Uiso 1 1 calc R U . . .
C018 C 0.6548(7) 0.2117(15) 0.4744(5) 0.024(2) Uani 1 1 d . . . . .
H018 H 0.6403 0.3369 0.4822 0.029 Uiso 1 1 calc R U . . .
C019 C 0.5803(6) 0.9479(17) 1.0203(5) 0.018(2) Uani 1 1 d . . . . .
C1 C 0.7502(6) 0.1970(15) 0.6248(6) 0.022(2) Uani 1 1 d . . . . .
C0AA C 0.5343(7) 0.9970(17) 1.1497(5) 0.019(2) Uani 1 1 d . . . . .
H0AA H 0.4888 1.0377 1.1786 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl03 2.325(2) . ?
Pt01 Cl04 2.424(2) . ?
Pt01 C00A 1.982(7) . ?
Pt01 N016 2.014(7) . ?
Pt02 Cl05 2.319(2) . ?
Pt02 Cl06 2.424(2) . ?
Pt02 N007 2.026(7) . ?
Pt02 C00X 2.006(8) . ?
N007 C00G 1.339(10) . ?
N007 C00I 1.367(10) . ?
O008 C1 1.241(11) . ?
C009 C00A 1.409(12) . ?
C009 C00E 1.488(12) . ?
C009 C00H 1.396(11) . ?
C00A C00N 1.373(10) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00B C018 1.515(12) . ?
C00B C1 1.513(12) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.369(12) . ?
C00C C00T 1.392(14) . ?
C00D H00O 0.9800 . ?
C00D C00O 1.514(12) . ?
C00D N00W 1.489(12) . ?
C00D C015 1.540(11) . ?
C00E C00K 1.393(13) . ?
C00E N016 1.382(11) . ?
O00F H00F 0.8200 . ?
O00F C1 1.289(10) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.389(13) . ?
C00H H00H 0.9300 . ?
C00I C00S 1.374(12) . ?
C00I C019 1.443(11) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.394(12) . ?
C00J C00X 1.389(10) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.346(13) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.377(14) . ?
C00M H00M 0.9300 . ?
C00M C019 1.387(12) . ?
C00M C0AA 1.413(10) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.398(12) . ?
C00O H00Q 0.9600 . ?
C00O H00U 0.9600 . ?
C00O H00W 0.9600 . ?
C00P H00P 0.9300 . ?
C00P C017 1.389(13) . ?
C00Q O00U 1.207(10) . ?
C00Q O00Y 1.329(11) . ?
C00Q C015 1.495(10) . ?
C00R H00R 0.9300 . ?
C00R C010 1.366(13) . ?
C00S H00S 0.9300 . ?
C00S C017 1.391(11) . ?
C00T H00T 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C0AA 1.385(13) . ?
N00W H00X 0.8900 . ?
N00W H00Y 0.8900 . ?
N00W H 0.8900 . ?
C00X C019 1.403(13) . ?
O00Y H00Z 0.8200 . ?
C00Z H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C00Z H00I 0.9600 . ?
C00Z C018 1.515(12) . ?
C010 H010 0.9300 . ?
C010 N016 1.332(10) . ?
N011 H01A 0.8900 . ?
N011 H01B 0.8900 . ?
N011 H01C 0.8900 . ?
N011 C018 1.488(11) . ?
C015 H01D 0.9700 . ?
C015 H01E 0.9700 . ?
C017 H017 0.9300 . ?
C018 H018 0.9800 . ?
C0AA H0AA 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
Cl03 Pt01 Cl04 88.76(7) . . ?
C00A Pt01 Cl03 94.2(2) . . ?
C00A Pt01 Cl04 176.7(2) . . ?
C00A Pt01 N016 82.4(3) . . ?
N016 Pt01 Cl03 174.8(3) . . ?
N016 Pt01 Cl04 94.7(2) . . ?
Cl05 Pt02 Cl06 88.69(7) . . ?
N007 Pt02 Cl05 173.4(3) . . ?
N007 Pt02 Cl06 95.6(2) . . ?
C00X Pt02 Cl05 94.8(3) . . ?
C00X Pt02 Cl06 176.0(3) . . ?
C00X Pt02 N007 80.8(3) . . ?
C00G N007 Pt02 124.4(6) . . ?
C00G N007 C00I 120.0(8) . . ?
C00I N007 Pt02 115.4(5) . . ?
C00A C009 C00E 114.8(8) . . ?
C00H C009 C00A 122.0(8) . . ?
C00H C009 C00E 123.2(9) . . ?
C009 C00A Pt01 114.1(6) . . ?
C00N C00A Pt01 128.2(6) . . ?
C00N C00A C009 117.7(8) . . ?
H00A C00B H00B 107.5 . . ?
C018 C00B H00A 108.4 . . ?
C018 C00B H00B 108.4 . . ?
C1 C00B H00A 108.4 . . ?
C1 C00B H00B 108.4 . . ?
C1 C00B C018 115.4(8) . . ?
C00H C00C H00C 119.7 . . ?
C00H C00C C00T 120.5(9) . . ?
C00T C00C H00C 119.7 . . ?
C00O C00D H00O 108.8 . . ?
C00O C00D C015 111.7(7) . . ?
N00W C00D H00O 108.8 . . ?
N00W C00D C00O 107.6(8) . . ?
N00W C00D C015 111.0(7) . . ?
C015 C00D H00O 108.8 . . ?
C00K C00E C009 126.5(9) . . ?
N016 C00E C009 113.6(8) . . ?
N016 C00E C00K 119.9(8) . . ?
C1 O00F H00F 109.5 . . ?
N007 C00G H00G 119.1 . . ?
N007 C00G C00P 121.8(9) . . ?
C00P C00G H00G 119.1 . . ?
C009 C00H H00H 120.6 . . ?
C00C C00H C009 118.8(9) . . ?
C00C C00H H00H 120.6 . . ?
N007 C00I C00S 120.3(8) . . ?
N007 C00I C019 114.0(8) . . ?
C00S C00I C019 125.7(9) . . ?
C00V C00J H00J 119.7 . . ?
C00X C00J H00J 119.7 . . ?
C00X C00J C00V 120.6(9) . . ?
C00E C00K H00K 120.1 . . ?
C00L C00K C00E 119.8(10) . . ?
C00L C00K H00K 120.1 . . ?
C00K C00L H00L 119.9 . . ?
C00K C00L C00R 120.2(10) . . ?
C00R C00L H00L 119.9 . . ?
C019 C00M H00M 119.8 . . ?
C019 C00M C0AA 120.4(9) . . ?
C0AA C00M H00M 119.8 . . ?
C00A C00N H00N 119.5 . . ?
C00A C00N C00T 121.0(8) . . ?
C00T C00N H00N 119.5 . . ?
C00D C00O H00Q 109.5 . . ?
C00D C00O H00U 109.5 . . ?
C00D C00O H00W 109.5 . . ?
H00Q C00O H00U 109.5 . . ?
H00Q C00O H00W 109.5 . . ?
H00U C00O H00W 109.5 . . ?
C00G C00P H00P 120.7 . . ?
C017 C00P C00G 118.6(8) . . ?
C017 C00P H00P 120.7 . . ?
O00U C00Q O00Y 126.0(8) . . ?
O00U C00Q C015 123.1(8) . . ?
O00Y C00Q C015 110.9(7) . . ?
C00L C00R H00R 120.6 . . ?
C010 C00R C00L 118.8(9) . . ?
C010 C00R H00R 120.6 . . ?
C00I C00S H00S 120.0 . . ?
C00I C00S C017 120.0(10) . . ?
C017 C00S H00S 120.0 . . ?
C00C C00T C00N 120.0(8) . . ?
C00C C00T H00T 120.0 . . ?
C00N C00T H00T 120.0 . . ?
C00J C00V H00V 119.7 . . ?
C0AA C00V C00J 120.6(8) . . ?
C0AA C00V H00V 119.7 . . ?
C00D N00W H00X 109.5 . . ?
C00D N00W H00Y 109.5 . . ?
C00D N00W H 109.5 . . ?
H00X N00W H00Y 109.5 . . ?
H00X N00W H 109.5 . . ?
H00Y N00W H 109.5 . . ?
C00J C00X Pt02 127.1(8) . . ?
C00J C00X C019 119.3(8) . . ?
C019 C00X Pt02 113.6(6) . . ?
C00Q O00Y H00Z 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00I 109.5 . . ?
H00E C00Z H00I 109.5 . . ?
C018 C00Z H00D 109.5 . . ?
C018 C00Z H00E 109.5 . . ?
C018 C00Z H00I 109.5 . . ?
C00R C010 H010 118.7 . . ?
N016 C010 C00R 122.7(9) . . ?
N016 C010 H010 118.7 . . ?
H01A N011 H01B 109.5 . . ?
H01A N011 H01C 109.5 . . ?
H01B N011 H01C 109.5 . . ?
C018 N011 H01A 109.5 . . ?
C018 N011 H01B 109.5 . . ?
C018 N011 H01C 109.5 . . ?
C00D C015 H01D 108.0 . . ?
C00D C015 H01E 108.0 . . ?
C00Q C015 C00D 117.2(7) . . ?
C00Q C015 H01D 108.0 . . ?
C00Q C015 H01E 108.0 . . ?
H01D C015 H01E 107.2 . . ?
C00E N016 Pt01 114.8(6) . . ?
C010 N016 Pt01 126.6(6) . . ?
C010 N016 C00E 118.6(8) . . ?
C00P C017 C00S 119.2(9) . . ?
C00P C017 H017 120.4 . . ?
C00S C017 H017 120.4 . . ?
C00B C018 C00Z 111.0(8) . . ?
C00B C018 H018 108.2 . . ?
C00Z C018 H018 108.2 . . ?
N011 C018 C00B 110.9(8) . . ?
N011 C018 C00Z 110.3(8) . . ?
N011 C018 H018 108.2 . . ?
C00M C019 C00I 123.9(9) . . ?
C00M C019 C00X 120.1(8) . . ?
C00X C019 C00I 116.0(8) . . ?
O008 C1 C00B 121.5(8) . . ?
O008 C1 O00F 124.7(9) . . ?
O00F C1 C00B 113.7(8) . . ?
C00M C0AA H0AA 120.6 . . ?
C00V C0AA C00M 118.9(9) . . ?
C00V C0AA H0AA 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 C00A C00N C00T -177.5(9) . . . . ?
Pt02 N007 C00G C00P -173.3(9) . . . . ?
Pt02 N007 C00I C00S 174.4(10) . . . . ?
Pt02 N007 C00I C019 -3.7(13) . . . . ?
Pt02 C00X C019 C00I 3.6(15) . . . . ?
Pt02 C00X C019 C00M -177.7(10) . . . . ?
N007 C00G C00P C017 -1(2) . . . . ?
N007 C00I C00S C017 0(2) . . . . ?
N007 C00I C019 C00M -178.6(12) . . . . ?
N007 C00I C019 C00X 0.1(17) . . . . ?
C009 C00A C00N C00T 0.0(18) . . . . ?
C009 C00E C00K C00L 179.9(14) . . . . ?
C009 C00E N016 Pt01 2.7(14) . . . . ?
C009 C00E N016 C010 -179.6(11) . . . . ?
C00A C009 C00E C00K 179.7(12) . . . . ?
C00A C009 C00E N016 0.6(17) . . . . ?
C00A C009 C00H C00C 0(2) . . . . ?
C00A C00N C00T C00C -0.1(19) . . . . ?
C00E C009 C00A Pt01 -3.7(15) . . . . ?
C00E C009 C00A C00N 178.4(10) . . . . ?
C00E C009 C00H C00C -178.2(13) . . . . ?
C00E C00K C00L C00R 0(2) . . . . ?
C00G N007 C00I C00S -1.4(19) . . . . ?
C00G N007 C00I C019 -179.5(11) . . . . ?
C00G C00P C017 C00S 0(2) . . . . ?
C00H C009 C00A Pt01 177.9(10) . . . . ?
C00H C009 C00A C00N 0.0(19) . . . . ?
C00H C009 C00E C00K -2(2) . . . . ?
C00H C009 C00E N016 179.0(11) . . . . ?
C00H C00C C00T C00N 0(2) . . . . ?
C00I N007 C00G C00P 2.1(19) . . . . ?
C00I C00S C017 C00P 1(2) . . . . ?
C00J C00V C0AA C00M 3(2) . . . . ?
C00J C00X C019 C00I -178.7(11) . . . . ?
C00J C00X C019 C00M 0.1(19) . . . . ?
C00K C00E N016 Pt01 -176.4(10) . . . . ?
C00K C00E N016 C010 1.3(18) . . . . ?
C00K C00L C00R C010 1(2) . . . . ?
C00L C00R C010 N016 -1(2) . . . . ?
C00O C00D C015 C00Q -171.2(11) . . . . ?
C00R C010 N016 Pt01 176.9(9) . . . . ?
C00R C010 N016 C00E -0.5(18) . . . . ?
C00S C00I C019 C00M 3(2) . . . . ?
C00S C00I C019 C00X -177.9(12) . . . . ?
C00T C00C C00H C009 0(2) . . . . ?
O00U C00Q C015 C00D 20.0(18) . . . . ?
C00V C00J C00X Pt02 178.2(9) . . . . ?
C00V C00J C00X C019 0.8(19) . . . . ?
N00W C00D C015 C00Q -51.1(13) . . . . ?
C00X C00J C00V C0AA -2.4(19) . . . . ?
O00Y C00Q C015 C00D -161.8(10) . . . . ?
N016 C00E C00K C00L -1(2) . . . . ?
C018 C00B C1 O008 1.3(16) . . . . ?
C018 C00B C1 O00F -175.9(10) . . . . ?
C019 C00I C00S C017 177.9(14) . . . . ?
C019 C00M C0AA C00V -2(2) . . . . ?
C1 C00B C018 C00Z 175.0(10) . . . . ?
C1 C00B C018 N011 -62.0(13) . . . . ?
C0AA C00M C019 C00I 179.2(12) . . . . ?
C0AA C00M C019 C00X 1(2) . . . . ?


_olex2_exptl_crystal_mounting_method many
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.696
_oxdiff_exptl_absorpt_empirical_full_min 0.609

# start Validation Reply Form
_vrf_PLAT915_rjj                 
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         39 %     
RESPONSE: X-ray measurements were acquired at 100 K with optimized radiation
exposure time and intensity. The final structure was satisfactory for
confirming the desired chemical information with R1 = 0.0314, wR2 = 0.0947,
and a data completeness of 99.76%. The diffraction at high angles was non-ideal, 
which coupled with the lower symmetry of the system resulted in less redundancy.
The best crystal was selected. 
;
# 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_smbart
_audit_block_doi                 10.5517/ccdc.csd.cc2kdgdv
_database_code_depnum_ccdc_archive 'CCDC 2365467'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        S-MBA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C8 H12 N'
_chemical_formula_sum            'C19 H20 Cl2 N2 Pt'
_chemical_formula_weight         542.36
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        P212121
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.1233(7)
_cell_length_b                   13.2555(14)
_cell_length_c                   23.260(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1888.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1812
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5840
_cell_measurement_theta_min      3.6220
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    7.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       
'MBACl and Pt dimers stirred at room temperature.'
_exptl_crystal_recrystallization_method 
'Use chloroform solution to sloely evaperate.'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9545
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  45.00   0.50   15.00    --   -1.10 -13.00  70.00  116
  2  ω    -30.00  30.00   0.50   15.00    --   -1.10 -82.00-180.00  120
  3  ω    -34.00  23.00   0.50   15.00    --   -1.10 -82.00  60.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187340000
_diffrn_orient_matrix_UB_12      0.0492201000
_diffrn_orient_matrix_UB_13      -0.0108908000
_diffrn_orient_matrix_UB_21      -0.0093544000
_diffrn_orient_matrix_UB_22      0.0199358000
_diffrn_orient_matrix_UB_23      0.0281841000
_diffrn_orient_matrix_UB_31      0.1139039000
_diffrn_orient_matrix_UB_32      -0.0065996000
_diffrn_orient_matrix_UB_33      0.0041400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2440
_reflns_number_total             3311
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C007, C00K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C004(H004)
3.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C6(H6), C3(H3), C00L(H00L), C006(H006), C00B(H00B), C00M(H00M),
 C00K(H00K), C007(H007), C00A(H00A), C00E(H00E), C0AA(H0AA), C008(H008)
3.c Fitted hexagon refined as free rotating group:
 C005(C6,C3,C00L,C00I,C006), C00B(C00G,C00F,C00M,C00K,C007), C00D(N00C,C00A,
 C00E,C0AA,C008)
3.d Idealised Me refined as rotating group:
 N00N(H00C,H00D,H00F), C4(H4A,H4B,H4C)
;
_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
Pt01 Pt 0.75775(13) 0.33749(4) 0.65124(2) 0.04337(18) Uani 1 1 d . . . . .
Cl02 Cl 0.9435(7) 0.2027(3) 0.6112(2) 0.0602(12) Uani 1 1 d . . . . .
Cl03 Cl 0.5442(6) 0.3448(4) 0.56181(19) 0.0566(11) Uani 1 1 d . . . . .
C004 C 0.085(3) 0.4585(11) 0.4759(7) 0.048(4) Uani 1 1 d . . . . .
H004 H 0.2186 0.4538 0.4528 0.057 Uiso 1 1 calc R U . . .
C005 C 0.3077(19) 0.6944(9) 0.5456(7) 0.088(7) Uani 1 1 d G . . . .
H005 H 0.4316 0.7348 0.5429 0.106 Uiso 1 1 calc R U . . .
C6 C 0.143(2) 0.7195(8) 0.5841(6) 0.082(7) Uani 1 1 d G . . . .
H6 H 0.1563 0.7766 0.6071 0.099 Uiso 1 1 calc R U . . .
C3 C -0.042(2) 0.6593(9) 0.5882(6) 0.085(6) Uani 1 1 d G . . . .
H3 H -0.1528 0.6760 0.6140 0.102 Uiso 1 1 calc R U . . .
C00L C -0.0626(15) 0.5740(8) 0.5539(6) 0.060(5) Uani 1 1 d G . . . .
H00L H -0.1865 0.5337 0.5566 0.071 Uiso 1 1 calc R U . . .
C00I C 0.1024(18) 0.5489(8) 0.5154(5) 0.057(5) Uani 1 1 d G . . . .
C006 C 0.2875(16) 0.6092(10) 0.5113(5) 0.058(5) Uani 1 1 d G . . . .
H006 H 0.3979 0.5924 0.4855 0.069 Uiso 1 1 calc R U . . .
C00B C 1.1233(19) 0.2906(8) 0.7340(5) 0.065(5) Uani 1 1 d G . . . .
H00B H 1.1671 0.2402 0.7087 0.078 Uiso 1 1 calc R U . . .
C00G C 0.9391(17) 0.3481(9) 0.7220(4) 0.051(4) Uani 1 1 d G . . . .
C00F C 0.8738(17) 0.4234(9) 0.7598(5) 0.059(5) Uani 1 1 d G . . . .
C00M C 0.993(2) 0.4412(9) 0.8097(5) 0.069(6) Uani 1 1 d G . . . .
H00M H 0.9490 0.4916 0.8350 0.082 Uiso 1 1 calc R U . . .
C00K C 1.177(2) 0.3837(11) 0.8217(5) 0.094(9) Uani 1 1 d G U . . .
H00K H 1.2564 0.3956 0.8551 0.112 Uiso 1 1 calc R U . . .
C007 C 1.2422(17) 0.3084(9) 0.7839(6) 0.080(5) Uani 1 1 d G U . . .
H007 H 1.3655 0.2699 0.7919 0.096 Uiso 1 1 calc R U . . .
C00D C 0.6845(16) 0.4809(9) 0.7434(5) 0.058(5) Uani 1 1 d G . . . .
N00C N 0.5955(16) 0.4502(7) 0.6913(5) 0.050(4) Uani 1 1 d G . . . .
C00A C 0.4069(17) 0.4958(9) 0.6706(4) 0.069(6) Uani 1 1 d G . . . .
H00A H 0.3474 0.4753 0.6358 0.083 Uiso 1 1 calc R U . . .
C00E C 0.3073(17) 0.5722(9) 0.7021(6) 0.078(7) Uani 1 1 d G . . . .
H00E H 0.1811 0.6028 0.6882 0.094 Uiso 1 1 calc R U . . .
C0AA C 0.396(2) 0.6030(8) 0.7542(6) 0.082(7) Uani 1 1 d G . . . .
H0AA H 0.3296 0.6541 0.7752 0.099 Uiso 1 1 calc R U . . .
C008 C 0.585(2) 0.5573(10) 0.7749(4) 0.073(6) Uani 1 1 d G . . . .
H008 H 0.6445 0.5778 0.8097 0.088 Uiso 1 1 calc R U . . .
N00N N 0.064(2) 0.3654(10) 0.5121(6) 0.049(4) Uani 1 1 d . . . . .
H00C H 0.0687 0.3111 0.4896 0.059 Uiso 1 1 calc R U . . .
H00D H -0.0620 0.3668 0.5310 0.059 Uiso 1 1 calc R U . . .
H00F H 0.1741 0.3629 0.5372 0.059 Uiso 1 1 calc R U . . .
C4 C -0.110(3) 0.4633(14) 0.4360(9) 0.069(6) Uani 1 1 d . . . . .
H4A H -0.2409 0.4721 0.4583 0.103 Uiso 1 1 calc R U . . .
H4B H -0.1198 0.4018 0.4144 0.103 Uiso 1 1 calc R U . . .
H4C H -0.0936 0.5192 0.4101 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl02 2.315(4) . ?
Pt01 Cl03 2.459(4) . ?
Pt01 C00G 1.990(8) . ?
Pt01 N00C 2.021(8) . ?
C004 H004 0.9800 . ?
C004 C00I 1.513(18) . ?
C004 N00N 1.500(19) . ?
C004 C4 1.51(2) . ?
C005 H005 0.9300 . ?
C005 C6 1.3900 . ?
C005 C006 1.3900 . ?
C6 H6 0.9300 . ?
C6 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C00L 1.3900 . ?
C00L H00L 0.9300 . ?
C00L C00I 1.3900 . ?
C00I C006 1.3900 . ?
C006 H006 0.9300 . ?
C00B H00B 0.9300 . ?
C00B C00G 1.3900 . ?
C00B C007 1.3900 . ?
C00G C00F 1.3900 . ?
C00F C00M 1.3900 . ?
C00F C00D 1.438(13) . ?
C00M H00M 0.9300 . ?
C00M C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C007 1.3900 . ?
C007 H007 0.9300 . ?
C00D N00C 1.3900 . ?
C00D C008 1.3900 . ?
N00C C00A 1.3900 . ?
C00A H00A 0.9300 . ?
C00A C00E 1.3900 . ?
C00E H00E 0.9300 . ?
C00E C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C008 1.3900 . ?
C008 H008 0.9300 . ?
N00N H00C 0.8900 . ?
N00N H00D 0.8900 . ?
N00N H00F 0.8900 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
Cl02 Pt01 Cl03 87.18(16) . . ?
C00G Pt01 Cl02 96.5(4) . . ?
C00G Pt01 Cl03 173.4(4) . . ?
C00G Pt01 N00C 80.8(5) . . ?
N00C Pt01 Cl02 176.2(3) . . ?
N00C Pt01 Cl03 95.7(3) . . ?
C00I C004 H004 109.0 . . ?
C00I C004 C4 113.2(13) . . ?
N00N C004 H004 109.0 . . ?
N00N C004 C00I 108.5(12) . . ?
N00N C004 C4 108.2(13) . . ?
C4 C004 H004 109.0 . . ?
C6 C005 H005 120.0 . . ?
C6 C005 C006 120.0 . . ?
C006 C005 H005 120.0 . . ?
C005 C6 H6 120.0 . . ?
C005 C6 C3 120.0 . . ?
C3 C6 H6 120.0 . . ?
C6 C3 H3 120.0 . . ?
C00L C3 C6 120.0 . . ?
C00L C3 H3 120.0 . . ?
C3 C00L H00L 120.0 . . ?
C3 C00L C00I 120.0 . . ?
C00I C00L H00L 120.0 . . ?
C00L C00I C004 121.9(10) . . ?
C00L C00I C006 120.0 . . ?
C006 C00I C004 118.0(10) . . ?
C005 C006 H006 120.0 . . ?
C00I C006 C005 120.0 . . ?
C00I C006 H006 120.0 . . ?
C00G C00B H00B 120.0 . . ?
C00G C00B C007 120.0 . . ?
C007 C00B H00B 120.0 . . ?
C00B C00G Pt01 125.5(7) . . ?
C00F C00G Pt01 114.4(7) . . ?
C00F C00G C00B 120.0 . . ?
C00G C00F C00M 120.0 . . ?
C00G C00F C00D 116.4(9) . . ?
C00M C00F C00D 123.6(9) . . ?
C00F C00M H00M 120.0 . . ?
C00K C00M C00F 120.0 . . ?
C00K C00M H00M 120.0 . . ?
C00M C00K H00K 120.0 . . ?
C007 C00K C00M 120.0 . . ?
C007 C00K H00K 120.0 . . ?
C00B C007 H007 120.0 . . ?
C00K C007 C00B 120.0 . . ?
C00K C007 H007 120.0 . . ?
N00C C00D C00F 113.1(9) . . ?
N00C C00D C008 120.0 . . ?
C008 C00D C00F 126.9(10) . . ?
C00D N00C Pt01 115.2(7) . . ?
C00A N00C Pt01 124.8(7) . . ?
C00A N00C C00D 120.0 . . ?
N00C C00A H00A 120.0 . . ?
N00C C00A C00E 120.0 . . ?
C00E C00A H00A 120.0 . . ?
C00A C00E H00E 120.0 . . ?
C0AA C00E C00A 120.0 . . ?
C0AA C00E H00E 120.0 . . ?
C00E C0AA H0AA 120.0 . . ?
C00E C0AA C008 120.0 . . ?
C008 C0AA H0AA 120.0 . . ?
C00D C008 H008 120.0 . . ?
C0AA C008 C00D 120.0 . . ?
C0AA C008 H008 120.0 . . ?
C004 N00N H00C 109.5 . . ?
C004 N00N H00D 109.5 . . ?
C004 N00N H00F 109.5 . . ?
H00C N00N H00D 109.5 . . ?
H00C N00N H00F 109.5 . . ?
H00D N00N H00F 109.5 . . ?
C004 C4 H4A 109.5 . . ?
C004 C4 H4B 109.5 . . ?
C004 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 C00G C00F C00M -177.4(8) . . . . ?
Pt01 C00G C00F C00D 1.2(9) . . . . ?
Pt01 N00C C00A C00E 179.4(8) . . . . ?
C004 C00I C006 C005 178.3(12) . . . . ?
C005 C6 C3 C00L 0.0 . . . . ?
C6 C005 C006 C00I 0.0 . . . . ?
C6 C3 C00L C00I 0.0 . . . . ?
C3 C00L C00I C004 -178.3(12) . . . . ?
C3 C00L C00I C006 0.0 . . . . ?
C00L C00I C006 C005 0.0 . . . . ?
C006 C005 C6 C3 0.0 . . . . ?
C00B C00G C00F C00M 0.0 . . . . ?
C00B C00G C00F C00D 178.6(10) . . . . ?
C00G C00B C007 C00K 0.0 . . . . ?
C00G C00F C00M C00K 0.0 . . . . ?
C00G C00F C00D N00C 0.4(10) . . . . ?
C00G C00F C00D C008 177.8(7) . . . . ?
C00F C00M C00K C007 0.0 . . . . ?
C00F C00D N00C Pt01 -1.9(9) . . . . ?
C00F C00D N00C C00A 177.6(9) . . . . ?
C00F C00D C008 C0AA -177.2(11) . . . . ?
C00M C00F C00D N00C 179.0(7) . . . . ?
C00M C00F C00D C008 -3.7(13) . . . . ?
C00M C00K C007 C00B 0.0 . . . . ?
C007 C00B C00G Pt01 177.1(9) . . . . ?
C007 C00B C00G C00F 0.0 . . . . ?
C00D C00F C00M C00K -178.5(11) . . . . ?
C00D N00C C00A C00E 0.0 . . . . ?
N00C C00D C008 C0AA 0.0 . . . . ?
N00C C00A C00E C0AA 0.0 . . . . ?
C00A C00E C0AA C008 0.0 . . . . ?
C00E C0AA C008 C00D 0.0 . . . . ?
C008 C00D N00C Pt01 -179.4(7) . . . . ?
C008 C00D N00C C00A 0.0 . . . . ?
N00N C004 C00I C00L -60.7(15) . . . . ?
N00N C004 C00I C006 121.0(11) . . . . ?
C4 C004 C00I C00L 59.4(16) . . . . ?
C4 C004 C00I C006 -118.9(13) . . . . ?


_olex2_exptl_crystal_mounting_method Many
_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 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.696

# start Validation Reply Form
_vrf_PLAT902_smbart              
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Mismatch between cell parameters in the CIF and .fcf file.
;
# 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_smba
_audit_block_doi                 10.5517/ccdc.csd.cc2kdgct
_database_code_depnum_ccdc_archive 'CCDC 2365466'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4MH01105H 2024
loop_
_audit_author_name
_audit_author_address
RenJiajia
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        S-MBA.[Pt(ppy)Cl2]
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C8 H12 N'
_chemical_formula_sum            'C19 H20 Cl2 N2 Pt'
_chemical_formula_weight         542.36
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        P212121
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.02970(10)
_cell_length_b                   13.0932(3)
_cell_length_c                   23.2882(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1838.56(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    100.01(19)
_cell_measurement_theta_max      73.2480
_cell_measurement_theta_min      3.7920
_shelx_estimated_absorpt_T_max   0.282
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    16.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       
'MBACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 
'Use chloroform solution to slowly evaporate.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8483
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -11.00   0.50    4.03    --    0.00 -58.00  25.00   50
  2  ω    -19.00   9.00   0.50    4.03    --    0.00  78.00  25.00   56
  3  ω    -30.00  -5.00   0.50    4.03    --    0.00 -78.00 -99.00   50
  4  ω     92.00 122.00   0.50   10.00    --  101.30 -58.00  25.00   60
  5  ω    132.00 183.00   0.50   10.00    --  101.30  78.00  25.00  102
  6  ω     97.00 124.00   0.50   10.00    --  101.30  58.00 165.00   54
  7  ω     84.00 124.00   0.50   10.00    --  101.30  78.00  25.00   80
  8  ω     56.00  86.00   0.50   10.00    --  101.30 -58.00  25.00   60
  9  ω    -33.00  48.00   0.50    4.03    --    0.00  77.00-120.00  162
 10  ω    -15.00  19.00   0.50    4.03    --    0.00  58.00 165.00   68
 11  ω     82.00 191.00   0.50   10.00    --  101.30  82.00  90.00  218
 12  ω     12.00 138.00   0.50   10.00    --  101.30 -82.00  30.00  252
 13  ω     19.00 124.00   0.50   10.00    --  101.30 -38.00-120.00  210
 14  ω     50.00  75.00   0.50   10.00    --  101.30 -78.00 -99.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1728794000
_diffrn_orient_matrix_UB_12      -0.0860440000
_diffrn_orient_matrix_UB_13      0.0044293000
_diffrn_orient_matrix_UB_21      0.1280455000
_diffrn_orient_matrix_UB_22      -0.0619814000
_diffrn_orient_matrix_UB_23      -0.0454412000
_diffrn_orient_matrix_UB_31      0.1376493000
_diffrn_orient_matrix_UB_32      -0.0508629000
_diffrn_orient_matrix_UB_33      0.0479431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2783
_reflns_number_total             3185
_reflns_odcompleteness_completeness 98.77
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.455
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details 
;
 Flack x determined using 959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.017
_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)+(0.1110P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00F) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00P) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N006) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C00D(H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C008(H008), C1(H1), C00O(H00O), C009(H009),
 C00A(H00F), C00B(H00G), C00I(H00I), C00S(H00S), C00E(H00E), C007(H007),
 C00U(H00U)
3.c Fitted hexagon refined as free rotating group:
 N006(C00G,C012,C013,C008,C1), C00O(C009,C00A,C00B,C00I,C00P), C00S(C00N,C00F,
 C00E,C007,C00U)
3.d Idealised Me refined as rotating group:
 N00J(H00A,H00B,H00C), C00V(H00H,H00J,H00K)
;
_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
Pt01 Pt 0.25802(13) 0.65888(5) 0.34924(3) 0.0222(3) Uani 1 1 d . . . . .
Cl02 Cl 0.0460(7) 0.6510(4) 0.43886(18) 0.0257(10) Uani 1 1 d . . . . .
Cl03 Cl 0.4481(8) 0.7946(4) 0.38944(19) 0.0296(11) Uani 1 1 d . . . . .
N006 N 0.094(2) 0.5458(8) 0.3090(5) 0.034(4) Uani 1 1 d G U . . .
C00G C 0.1830(19) 0.5154(10) 0.2567(5) 0.035(5) Uani 1 1 d G . . . .
C012 C 0.078(2) 0.4400(10) 0.2246(4) 0.043(6) Uani 1 1 d G . . . .
H012 H 0.1374 0.4197 0.1895 0.052 Uiso 1 1 calc R U . . .
C013 C -0.116(2) 0.3951(9) 0.2449(5) 0.040(6) Uani 1 1 d G . . . .
H013 H -0.1858 0.3447 0.2234 0.049 Uiso 1 1 calc R U . . .
C008 C -0.2043(19) 0.4255(10) 0.2972(6) 0.039(6) Uani 1 1 d G . . . .
H008 H -0.3338 0.3955 0.3108 0.046 Uiso 1 1 calc R U . . .
C1 C -0.099(2) 0.5009(9) 0.3293(4) 0.028(4) Uani 1 1 d G U . . .
H1 H -0.1587 0.5213 0.3644 0.034 Uiso 1 1 calc R U . . .
C00D C 0.585(3) 0.5429(13) 0.5252(8) 0.023(4) Uani 1 1 d . . . . .
H00D H 0.7201 0.5475 0.5485 0.028 Uiso 1 1 calc R U . . .
N00J N 0.565(3) 0.6366(11) 0.4916(6) 0.024(4) Uani 1 1 d . . . . .
H00A H 0.6770 0.6404 0.4668 0.029 Uiso 1 1 calc R U . . .
H00B H 0.5693 0.6902 0.5151 0.029 Uiso 1 1 calc R U . . .
H00C H 0.4372 0.6362 0.4726 0.029 Uiso 1 1 calc R U . . .
C00O C 0.4378(17) 0.4209(9) 0.4479(5) 0.028(4) Uani 1 1 d G . . . .
H00O H 0.3107 0.4609 0.4450 0.033 Uiso 1 1 calc R U . . .
C009 C 0.4608(19) 0.3345(10) 0.4137(5) 0.033(5) Uani 1 1 d G . . . .
H009 H 0.3491 0.3166 0.3881 0.040 Uiso 1 1 calc R U . . .
C00A C 0.651(2) 0.2748(8) 0.4180(6) 0.038(5) Uani 1 1 d G . . . .
H00F H 0.6662 0.2169 0.3951 0.045 Uiso 1 1 calc R U . . .
C00B C 0.8177(17) 0.3016(9) 0.4563(6) 0.038(6) Uani 1 1 d G . . . .
H00G H 0.9447 0.2616 0.4591 0.046 Uiso 1 1 calc R U . . .
C00I C 0.7946(18) 0.3880(9) 0.4904(5) 0.028(4) Uani 1 1 d G U . . .
H00I H 0.9063 0.4060 0.5160 0.033 Uiso 1 1 calc R U . . .
C00P C 0.605(2) 0.4477(8) 0.4862(5) 0.019(4) Uani 1 1 d G U . . .
C00S C 0.491(2) 0.5555(10) 0.1893(5) 0.038(5) Uani 1 1 d G . . . .
H00S H 0.4444 0.5043 0.1644 0.046 Uiso 1 1 calc R U . . .
C00N C 0.373(2) 0.5748(10) 0.2394(5) 0.030(5) Uani 1 1 d G . . . .
C00F C 0.442(2) 0.6514(10) 0.2766(5) 0.029(4) Uani 1 1 d G U . . .
C00E C 0.630(2) 0.7087(9) 0.2638(5) 0.038(5) Uani 1 1 d G . . . .
H00E H 0.6763 0.7599 0.2887 0.045 Uiso 1 1 calc R U . . .
C007 C 0.748(2) 0.6894(11) 0.2137(6) 0.041(5) Uani 1 1 d G . . . .
H007 H 0.8735 0.7278 0.2051 0.050 Uiso 1 1 calc R U . . .
C00U C 0.679(2) 0.6128(12) 0.1765(5) 0.042(6) Uani 1 1 d G . . . .
H00U H 0.7575 0.5999 0.1429 0.051 Uiso 1 1 calc R U . . .
C00V C 0.387(3) 0.5342(15) 0.5656(8) 0.028(4) Uani 1 1 d . . . . .
H00H H 0.3853 0.5916 0.5912 0.042 Uiso 1 1 calc R U . . .
H00J H 0.3985 0.4722 0.5874 0.042 Uiso 1 1 calc R U . . .
H00K H 0.2525 0.5333 0.5435 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl02 2.450(4) . ?
Pt01 Cl03 2.312(5) . ?
Pt01 N006 2.011(8) . ?
Pt01 C00F 2.025(9) . ?
N006 C00G 1.3900 . ?
N006 C1 1.3900 . ?
C00G C012 1.3900 . ?
C00G C00N 1.441(14) . ?
C012 H012 0.9300 . ?
C012 C013 1.3900 . ?
C013 H013 0.9300 . ?
C013 C008 1.3900 . ?
C008 H008 0.9300 . ?
C008 C1 1.3900 . ?
C1 H1 0.9300 . ?
C00D H00D 0.9800 . ?
C00D N00J 1.46(2) . ?
C00D C00P 1.546(19) . ?
C00D C00V 1.53(3) . ?
N00J H00A 0.8900 . ?
N00J H00B 0.8900 . ?
N00J H00C 0.8900 . ?
C00O H00O 0.9300 . ?
C00O C009 1.3900 . ?
C00O C00P 1.3900 . ?
C009 H009 0.9300 . ?
C009 C00A 1.3900 . ?
C00A H00F 0.9300 . ?
C00A C00B 1.3900 . ?
C00B H00G 0.9300 . ?
C00B C00I 1.3900 . ?
C00I H00I 0.9300 . ?
C00I C00P 1.3900 . ?
C00S H00S 0.9300 . ?
C00S C00N 1.3900 . ?
C00S C00U 1.3900 . ?
C00N C00F 1.3900 . ?
C00F C00E 1.3900 . ?
C00E H00E 0.9300 . ?
C00E C007 1.3900 . ?
C007 H007 0.9300 . ?
C007 C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00V H00H 0.9600 . ?
C00V H00J 0.9600 . ?
C00V H00K 0.9600 . ?

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
Cl03 Pt01 Cl02 86.91(16) . . ?
N006 Pt01 Cl02 96.3(4) . . ?
N006 Pt01 Cl03 176.1(4) . . ?
N006 Pt01 C00F 81.1(5) . . ?
C00F Pt01 Cl02 174.5(4) . . ?
C00F Pt01 Cl03 95.9(4) . . ?
C00G N006 Pt01 115.5(7) . . ?
C00G N006 C1 120.0 . . ?
C1 N006 Pt01 124.5(7) . . ?
N006 C00G C00N 113.3(9) . . ?
C012 C00G N006 120.0 . . ?
C012 C00G C00N 126.5(9) . . ?
C00G C012 H012 120.0 . . ?
C00G C012 C013 120.0 . . ?
C013 C012 H012 120.0 . . ?
C012 C013 H013 120.0 . . ?
C008 C013 C012 120.0 . . ?
C008 C013 H013 120.0 . . ?
C013 C008 H008 120.0 . . ?
C013 C008 C1 120.0 . . ?
C1 C008 H008 120.0 . . ?
N006 C1 H1 120.0 . . ?
C008 C1 N006 120.0 . . ?
C008 C1 H1 120.0 . . ?
N00J C00D H00D 108.2 . . ?
N00J C00D C00P 111.7(14) . . ?
N00J C00D C00V 109.2(16) . . ?
C00P C00D H00D 108.2 . . ?
C00V C00D H00D 108.2 . . ?
C00V C00D C00P 111.2(14) . . ?
C00D N00J H00A 109.5 . . ?
C00D N00J H00B 109.5 . . ?
C00D N00J H00C 109.5 . . ?
H00A N00J H00B 109.5 . . ?
H00A N00J H00C 109.5 . . ?
H00B N00J H00C 109.5 . . ?
C009 C00O H00O 120.0 . . ?
C009 C00O C00P 120.0 . . ?
C00P C00O H00O 120.0 . . ?
C00O C009 H009 120.0 . . ?
C00A C009 C00O 120.0 . . ?
C00A C009 H009 120.0 . . ?
C009 C00A H00F 120.0 . . ?
C009 C00A C00B 120.0 . . ?
C00B C00A H00F 120.0 . . ?
C00A C00B H00G 120.0 . . ?
C00I C00B C00A 120.0 . . ?
C00I C00B H00G 120.0 . . ?
C00B C00I H00I 120.0 . . ?
C00B C00I C00P 120.0 . . ?
C00P C00I H00I 120.0 . . ?
C00O C00P C00D 121.7(11) . . ?
C00I C00P C00D 118.3(11) . . ?
C00I C00P C00O 120.0 . . ?
C00N C00S H00S 120.0 . . ?
C00N C00S C00U 120.0 . . ?
C00U C00S H00S 120.0 . . ?
C00S C00N C00G 122.9(9) . . ?
C00F C00N C00G 117.1(9) . . ?
C00F C00N C00S 120.0 . . ?
C00N C00F Pt01 113.0(7) . . ?
C00N C00F C00E 120.0 . . ?
C00E C00F Pt01 126.9(7) . . ?
C00F C00E H00E 120.0 . . ?
C007 C00E C00F 120.0 . . ?
C007 C00E H00E 120.0 . . ?
C00E C007 H007 120.0 . . ?
C00E C007 C00U 120.0 . . ?
C00U C007 H007 120.0 . . ?
C00S C00U H00U 120.0 . . ?
C007 C00U C00S 120.0 . . ?
C007 C00U H00U 120.0 . . ?
C00D C00V H00H 109.5 . . ?
C00D C00V H00J 109.5 . . ?
C00D C00V H00K 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00H C00V H00K 109.5 . . ?
H00J C00V H00K 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt01 N006 C00G C012 -177.9(9) . . . . ?
Pt01 N006 C00G C00N -2.8(11) . . . . ?
Pt01 N006 C1 C008 177.7(9) . . . . ?
Pt01 C00F C00E C007 175.3(11) . . . . ?
N006 C00G C012 C013 0.0 . . . . ?
N006 C00G C00N C00S 178.1(8) . . . . ?
N006 C00G C00N C00F 0.9(13) . . . . ?
C00G N006 C1 C008 0.0 . . . . ?
C00G C012 C013 C008 0.0 . . . . ?
C00G C00N C00F Pt01 1.4(11) . . . . ?
C00G C00N C00F C00E 177.3(13) . . . . ?
C012 C00G C00N C00S -7.1(16) . . . . ?
C012 C00G C00N C00F 175.7(8) . . . . ?
C012 C013 C008 C1 0.0 . . . . ?
C013 C008 C1 N006 0.0 . . . . ?
C1 N006 C00G C012 0.0 . . . . ?
C1 N006 C00G C00N 175.1(12) . . . . ?
N00J C00D C00P C00O -60.9(18) . . . . ?
N00J C00D C00P C00I 119.5(14) . . . . ?
C00O C009 C00A C00B 0.0 . . . . ?
C009 C00O C00P C00D -179.6(13) . . . . ?
C009 C00O C00P C00I 0.0 . . . . ?
C009 C00A C00B C00I 0.0 . . . . ?
C00A C00B C00I C00P 0.0 . . . . ?
C00B C00I C00P C00D 179.6(13) . . . . ?
C00B C00I C00P C00O 0.0 . . . . ?
C00P C00O C009 C00A 0.0 . . . . ?
C00S C00N C00F Pt01 -175.9(10) . . . . ?
C00S C00N C00F C00E 0.0 . . . . ?
C00N C00G C012 C013 -174.4(14) . . . . ?
C00N C00S C00U C007 0.0 . . . . ?
C00N C00F C00E C007 0.0 . . . . ?
C00F C00E C007 C00U 0.0 . . . . ?
C00E C007 C00U C00S 0.0 . . . . ?
C00U C00S C00N C00G -177.1(14) . . . . ?
C00U C00S C00N C00F 0.0 . . . . ?
C00V C00D C00P C00O 61.4(17) . . . . ?
C00V C00D C00P C00I -118.3(14) . . . . ?


_olex2_exptl_crystal_mounting_method many
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.749
_oxdiff_exptl_absorpt_empirical_full_min 0.293

# start Validation Reply Form
_vrf_PLAT971_smba                
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From Pt01            3.28 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of platinum. 
This alert, probably due to difficulties in absorption correction.
It is common for residual density to remain near heavy atoms, due to 
fourier termination ripples.
;
# end Validation Reply Form
