# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2073739'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Cl4 N2 Pt, 0.333(C H4 O)'
_chemical_formula_sum            'C10.33 H7.33 Cl4 N2 O0.33 Pt'
_chemical_formula_weight         501.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H6N2PtCl4
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3163(2)
_cell_length_b                   12.5322(4)
_cell_length_c                   22.0934(3)
_cell_angle_alpha                99.217(2)
_cell_angle_beta                 97.693(2)
_cell_angle_gamma                94.038(2)
_cell_volume                     1972.82(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.1560
_cell_measurement_theta_min      3.5760
_shelx_estimated_absorpt_T_max   0.171
_shelx_estimated_absorpt_T_min   0.045
_exptl_absorpt_coefficient_mu    27.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       ?
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24125
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.744
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   0.50    3.69    --  -46.37  60.00 106.00   50
  2  ω     -5.00  24.00   0.50    3.69    --  -46.37  60.00 106.00   58
  3  ω     30.00 118.00   0.50    3.69    --   46.37  60.00 106.00  176
  4  ω     93.00 177.00   0.50    4.14    --  108.56  60.00 106.00  168
  5  ω    135.00 170.00   0.50    4.14    --  108.56  19.00  60.00   70
  6  ω     98.00 125.00   0.50    4.14    --  108.56  19.00  60.00   54
  7  ω     96.00 178.00   0.50    4.14    --  108.56  37.00   0.00  164
  8  ω     88.00 130.00   0.50    4.14    --  108.56 -77.00 120.00   84
  9  ω     60.00 109.00   0.50    4.14    --  108.56 -60.00 -33.00   98
 10  ω     77.00 116.00   0.50    4.14    --  108.56-125.00 -60.00   78
 11  ω     56.00 116.00   0.50    4.14    --  108.56-125.00 -30.00  120
 12  ω     35.00  68.00   0.50    4.14    --  108.56 -37.00  90.00   66
 13  ω     42.00  70.00   0.50    4.14    --  108.56 -19.00 120.00   56
 14  ω     38.00  63.00   0.50    4.14    --  108.56 -37.00 150.00   50
 15  ω     35.00  76.00   0.50    4.14    --  108.56 -19.00  90.00   82
 16  ω     35.00  63.00   0.50    4.14    --  108.56 -19.00  30.00   56
 17  ω     42.00  69.00   0.50    4.14    --  108.56 -37.00   0.00   54
 18  ω     37.00 105.00   0.50    4.14    --  108.56 -99.00 -30.00  136
 19  ω     36.00  67.00   0.50    4.14    --  108.56 -37.00-120.00   62
 20  ω     36.00  68.00   0.50    4.14    --  108.56 -37.00-150.00   64
 21  ω     43.00  69.00   0.50    4.14    --  108.56 -19.00-150.00   52
 22  ω     33.00  58.00   0.50    4.14    --  108.56 -19.00-180.00   50
 23  ω     27.00  63.00   0.50    3.69    --   46.37 -60.00 -33.00   72
 24  ω     41.00  71.00   0.50    4.14    --  108.56-125.00 -60.00   60
 25  ω     41.00 115.00   0.50    4.14    --  108.56-125.00 -90.00  148
 26  ω     39.00 104.00   0.50    4.14    --  108.56 -99.00  30.00  130
 27  ω     58.00 100.00   0.50    4.14    --  108.56 -99.00 120.00   84
 28  ω     54.00 116.00   0.50    4.14    --  108.56-125.00 120.00  124
 29  ω     38.00  99.00   0.50    4.14    --  108.56 -99.00 150.00  122
 30  ω     38.00  65.00   0.50    4.14    --  108.56 -37.00 120.00   54
 31  ω    -21.00  10.00   0.50    3.69    --   46.37 -60.00 -33.00   62
 32  ω    -61.00 -33.00   0.50    3.69    --  -46.37  57.00-150.00   56
 33  ω    -20.00  26.00   0.50    3.69    --  -46.37  57.00-150.00   92
 34  ω     71.00 115.00   0.50    3.69    --   46.37 125.00 -30.00   88
 35  ω    -65.00 -27.00   0.50    4.14    --  -84.50 125.00 -60.00   76
 36  ω    -94.00 -10.00   0.50    3.69    --  -46.37 125.00  60.00  168
 37  ω    -99.00 -11.00   0.50    4.14    --  -84.50  60.00 106.00  176
 38  ω   -109.00 -30.00   0.50    3.69    --  -46.37 -60.00 -33.00  158
 39  ω   -118.00 -91.00   0.50    4.14    --  -84.50-125.00  90.00   54
 40  ω   -153.00-100.00   0.50    4.14    --  -84.50 -60.00 -33.00  106
 41  ω   -155.00-126.00   0.50    4.14    --  -84.50-125.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034186000
_diffrn_orient_matrix_UB_12      0.1123917000
_diffrn_orient_matrix_UB_13      0.0405961000
_diffrn_orient_matrix_UB_21      0.1989856000
_diffrn_orient_matrix_UB_22      -0.0102307000
_diffrn_orient_matrix_UB_23      0.0301366000
_diffrn_orient_matrix_UB_31      0.0770817000
_diffrn_orient_matrix_UB_32      0.0539505000
_diffrn_orient_matrix_UB_33      -0.0504462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7050
_reflns_number_total             8060
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9B(H9B), C10B(H10B), C9A(H9A), C1B(H1B), C7C(H7C), C10A(H10A), C4A(H4A),
 C7B(H7B), C1A(H1A), C4C(H4C), C7A(H7A), C9C(H9C), C4B(H4B), C1C(H1C),
 C10C(H10C), C2A(H2A), C2B(H2B), C2C(H2C)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Pt1B Pt 0.85707(3) 0.23064(2) 0.40616(2) 0.02523(9) Uani 1 1 d . . . . .
Pt1A Pt 0.43586(4) 0.25685(2) 0.33009(2) 0.02584(9) Uani 1 1 d . . . . .
Pt1C Pt 0.26018(4) 0.61209(2) 1.00732(2) 0.02975(9) Uani 1 1 d . . . . .
Cl2B Cl 0.8245(2) 0.35792(13) 0.49014(7) 0.0324(3) Uani 1 1 d . . . . .
Cl1A Cl 0.4905(2) 0.44127(13) 0.33704(8) 0.0343(3) Uani 1 1 d . . . . .
Cl4B Cl 1.1179(2) 0.55293(14) 0.22558(8) 0.0376(4) Uani 1 1 d . . . . .
Cl4A Cl 0.3245(3) -0.24893(13) 0.35945(8) 0.0390(4) Uani 1 1 d . . . . .
Cl1B Cl 0.7757(2) 0.09614(14) 0.45933(8) 0.0378(4) Uani 1 1 d . . . . .
Cl3A Cl 0.1766(3) 0.23993(15) 0.59786(7) 0.0408(4) Uani 1 1 d . . . . .
Cl4C Cl 0.3652(3) 0.33617(15) 0.74240(8) 0.0437(4) Uani 1 1 d . . . . .
Cl2A Cl 0.4847(3) 0.23358(14) 0.22827(8) 0.0385(4) Uani 1 1 d . . . . .
Cl1C Cl 0.2172(3) 0.68618(15) 1.10595(9) 0.0435(4) Uani 1 1 d . . . . .
Cl2C Cl 0.2845(3) 0.78295(14) 0.98307(10) 0.0456(4) Uani 1 1 d . . . . .
Cl3B Cl 1.0326(3) -0.07533(16) 0.15867(9) 0.0488(5) Uani 1 1 d . . . . .
Cl3C Cl 0.1880(3) 0.10318(16) 1.03333(10) 0.0505(5) Uani 1 1 d . . . . .
N2C N 0.2946(7) 0.5365(4) 0.9226(2) 0.0249(10) Uani 1 1 d . . . . .
N2B N 0.9379(7) 0.3374(4) 0.3544(2) 0.0253(11) Uani 1 1 d . . . . .
N2A N 0.3928(8) 0.0958(4) 0.3310(2) 0.0283(11) Uani 1 1 d . . . . .
N1A N 0.3720(7) 0.2643(5) 0.4167(2) 0.0284(11) Uani 1 1 d . . . . .
N1C N 0.2411(7) 0.4556(5) 1.0218(3) 0.0287(12) Uani 1 1 d . . . . .
O1 O 0.5546(9) 0.8843(5) 1.1436(3) 0.0542(15) Uani 1 1 d . . . . .
H1 H 0.475334 0.836391 1.125198 0.081 Uiso 1 1 calc R U . . .
N1B N 0.8950(7) 0.1279(5) 0.3296(3) 0.0279(11) Uani 1 1 d . . . . .
C5C C 0.2517(9) 0.3828(5) 0.9718(3) 0.0286(13) Uani 1 1 d . . . . .
C6B C 0.9690(8) 0.2935(5) 0.2968(3) 0.0251(12) Uani 1 1 d . . . . .
C5B C 0.9480(10) 0.1745(6) 0.2831(3) 0.0315(14) Uani 1 1 d . . . . .
C5A C 0.3276(9) 0.1659(5) 0.4321(3) 0.0261(12) Uani 1 1 d . . . . .
C6C C 0.2811(9) 0.4255(5) 0.9159(3) 0.0289(13) Uani 1 1 d . . . . .
C9B C 1.0186(9) 0.5145(6) 0.3342(3) 0.0302(14) Uani 1 1 d . . . . .
H9B H 1.038259 0.589157 0.347733 0.036 Uiso 1 1 calc R U . . .
C10B C 0.9608(9) 0.4470(5) 0.3720(3) 0.0278(13) Uani 1 1 d . . . . .
H10B H 0.936315 0.477076 0.411058 0.033 Uiso 1 1 calc R U . . .
C9A C 0.3915(9) -0.0918(5) 0.2910(3) 0.0301(13) Uani 1 1 d . . . . .
H9A H 0.402393 -0.146365 0.258103 0.036 Uiso 1 1 calc R U . . .
C1B C 0.8743(10) 0.0186(5) 0.3220(3) 0.0332(14) Uani 1 1 d . . . . .
H1B H 0.833255 -0.014403 0.353152 0.040 Uiso 1 1 calc R U . . .
C7C C 0.3048(9) 0.3623(6) 0.8612(3) 0.0311(14) Uani 1 1 d . . . . .
H7C H 0.295954 0.286999 0.857036 0.037 Uiso 1 1 calc R U . . .
C10A C 0.4179(9) 0.0157(6) 0.2860(3) 0.0317(14) Uani 1 1 d . . . . .
H10A H 0.454685 0.033581 0.249898 0.038 Uiso 1 1 calc R U . . .
C4A C 0.2702(9) 0.1575(5) 0.4883(3) 0.0300(13) Uani 1 1 d . . . . .
H4A H 0.239757 0.089790 0.498393 0.036 Uiso 1 1 calc R U . . .
C7B C 1.0241(9) 0.3604(6) 0.2565(3) 0.0318(14) Uani 1 1 d . . . . .
H7B H 1.044879 0.330254 0.217044 0.038 Uiso 1 1 calc R U . . .
C1A C 0.3623(10) 0.3527(6) 0.4574(3) 0.0360(15) Uani 1 1 d . . . . .
H1A H 0.395116 0.419745 0.447016 0.043 Uiso 1 1 calc R U . . .
C6A C 0.3441(9) 0.0708(5) 0.3851(3) 0.0259(12) Uani 1 1 d . . . . .
C3A C 0.2591(8) 0.2504(6) 0.5290(3) 0.0299(14) Uani 1 1 d . . . . .
C8A C 0.3473(9) -0.1169(5) 0.3474(3) 0.0298(13) Uani 1 1 d . . . . .
C4C C 0.2346(9) 0.2716(5) 0.9735(3) 0.0305(14) Uani 1 1 d . . . . .
H4C H 0.239728 0.220407 0.938419 0.037 Uiso 1 1 calc R U . . .
C7A C 0.3196(10) -0.0342(5) 0.3938(3) 0.0315(14) Uani 1 1 d . . . . .
H7A H 0.284618 -0.050015 0.430517 0.038 Uiso 1 1 calc R U . . .
C8B C 1.0473(9) 0.4695(5) 0.2751(3) 0.0302(13) Uani 1 1 d . . . . .
C8C C 0.3418(9) 0.4128(6) 0.8125(3) 0.0287(13) Uani 1 1 d . . . . .
C9C C 0.3613(10) 0.5253(6) 0.8195(3) 0.0341(15) Uani 1 1 d . . . . .
H9C H 0.391426 0.560103 0.787484 0.041 Uiso 1 1 calc R U . . .
C4B C 0.9884(9) 0.1139(5) 0.2290(3) 0.0310(14) Uani 1 1 d . . . . .
H4B H 1.026476 0.147728 0.197692 0.037 Uiso 1 1 calc R U . . .
C3B C 0.9705(10) 0.0028(6) 0.2230(3) 0.0378(16) Uani 1 1 d . . . . .
C1C C 0.2171(10) 0.4236(6) 1.0754(3) 0.0353(15) Uani 1 1 d . . . . .
H1C H 0.209471 0.475935 1.109702 0.042 Uiso 1 1 calc R U . . .
C3C C 0.2094(10) 0.2402(6) 1.0301(3) 0.0343(15) Uani 1 1 d . . . . .
C10C C 0.3346(10) 0.5830(6) 0.8751(3) 0.0350(15) Uani 1 1 d . . . . .
H10C H 0.344733 0.658372 0.879999 0.042 Uiso 1 1 calc R U . . .
C2A C 0.3061(9) 0.3506(6) 0.5143(3) 0.0328(14) Uani 1 1 d . . . . .
H2A H 0.300113 0.414308 0.541735 0.039 Uiso 1 1 calc R U . . .
C2B C 0.9122(11) -0.0455(6) 0.2693(4) 0.0387(16) Uani 1 1 d . . . . .
H2B H 0.898266 -0.120748 0.265250 0.046 Uiso 1 1 calc R U . . .
C2C C 0.2035(10) 0.3165(7) 1.0815(3) 0.0390(16) Uani 1 1 d . . . . .
H2C H 0.190651 0.296086 1.119504 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5455(14) 0.9753(7) 1.1146(4) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.538099 0.953015 1.070625 0.085 Uiso 1 1 calc R U . . .
H11B H 0.654380 1.024558 1.129831 0.085 Uiso 1 1 calc R U . . .
H11C H 0.437637 1.010901 1.123361 0.085 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
Pt1B Cl2B 2.2951(15) . ?
Pt1B Cl1B 2.2924(16) . ?
Pt1B N2B 2.001(5) . ?
Pt1B N1B 2.018(6) . ?
Pt1A Cl1A 2.2945(16) . ?
Pt1A Cl2A 2.3006(16) . ?
Pt1A N2A 2.025(6) . ?
Pt1A N1A 2.020(5) . ?
Pt1C Cl1C 2.2990(17) . ?
Pt1C Cl2C 2.2898(18) . ?
Pt1C N2C 2.014(5) . ?
Pt1C N1C 2.035(6) . ?
Cl4B C8B 1.732(6) . ?
Cl4A C8A 1.718(7) . ?
Cl3A C3A 1.732(6) . ?
Cl4C C8C 1.722(7) . ?
Cl3B C3B 1.725(7) . ?
Cl3C C3C 1.727(7) . ?
N2C C6C 1.370(8) . ?
N2C C10C 1.336(9) . ?
N2B C6B 1.359(8) . ?
N2B C10B 1.359(8) . ?
N2A C10A 1.337(8) . ?
N2A C6A 1.367(8) . ?
N1A C5A 1.359(8) . ?
N1A C1A 1.322(9) . ?
N1C C5C 1.330(9) . ?
N1C C1C 1.340(9) . ?
O1 H1 0.8200 . ?
O1 C11 1.397(11) . ?
N1B C5B 1.348(9) . ?
N1B C1B 1.348(9) . ?
C5C C6C 1.456(9) . ?
C5C C4C 1.398(9) . ?
C6B C5B 1.467(9) . ?
C6B C7B 1.395(9) . ?
C5B C4B 1.387(9) . ?
C5A C4A 1.381(9) . ?
C5A C6A 1.474(9) . ?
C6C C7C 1.374(9) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.366(9) . ?
C9B C8B 1.385(9) . ?
C10B H10B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.372(10) . ?
C9A C8A 1.406(9) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.376(10) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.380(9) . ?
C10A H10A 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.366(9) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.355(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.378(10) . ?
C6A C7A 1.362(9) . ?
C3A C2A 1.377(10) . ?
C8A C7A 1.381(9) . ?
C4C H4C 0.9300 . ?
C4C C3C 1.400(9) . ?
C7A H7A 0.9300 . ?
C8C C9C 1.389(10) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.368(10) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.373(10) . ?
C3B C2B 1.369(11) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.368(11) . ?
C3C C2C 1.371(11) . ?
C10C H10C 0.9300 . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C2C H2C 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
Cl1B Pt1B Cl2B 89.38(6) . . ?
N2B Pt1B Cl2B 95.75(16) . . ?
N2B Pt1B Cl1B 174.61(16) . . ?
N2B Pt1B N1B 80.0(2) . . ?
N1B Pt1B Cl2B 175.65(16) . . ?
N1B Pt1B Cl1B 94.88(16) . . ?
Cl1A Pt1A Cl2A 89.71(6) . . ?
N2A Pt1A Cl1A 175.64(16) . . ?
N2A Pt1A Cl2A 94.31(15) . . ?
N1A Pt1A Cl1A 95.05(17) . . ?
N1A Pt1A Cl2A 174.00(16) . . ?
N1A Pt1A N2A 81.0(2) . . ?
Cl2C Pt1C Cl1C 89.36(7) . . ?
N2C Pt1C Cl1C 175.84(16) . . ?
N2C Pt1C Cl2C 94.78(16) . . ?
N2C Pt1C N1C 80.6(2) . . ?
N1C Pt1C Cl1C 95.21(16) . . ?
N1C Pt1C Cl2C 175.43(16) . . ?
C6C N2C Pt1C 114.2(4) . . ?
C10C N2C Pt1C 127.1(4) . . ?
C10C N2C C6C 118.7(5) . . ?
C6B N2B Pt1B 115.3(4) . . ?
C6B N2B C10B 119.0(5) . . ?
C10B N2B Pt1B 125.6(4) . . ?
C10A N2A Pt1A 126.0(4) . . ?
C10A N2A C6A 119.3(6) . . ?
C6A N2A Pt1A 114.6(4) . . ?
C5A N1A Pt1A 114.2(4) . . ?
C1A N1A Pt1A 127.2(5) . . ?
C1A N1A C5A 118.5(6) . . ?
C5C N1C Pt1C 114.0(4) . . ?
C5C N1C C1C 120.4(6) . . ?
C1C N1C Pt1C 125.5(5) . . ?
C11 O1 H1 109.5 . . ?
C5B N1B Pt1B 116.0(4) . . ?
C1B N1B Pt1B 125.7(5) . . ?
C1B N1B C5B 118.3(6) . . ?
N1C C5C C6C 116.5(6) . . ?
N1C C5C C4C 121.1(6) . . ?
C4C C5C C6C 122.5(6) . . ?
N2B C6B C5B 115.0(5) . . ?
N2B C6B C7B 120.3(6) . . ?
C7B C6B C5B 124.7(6) . . ?
N1B C5B C6B 113.7(6) . . ?
N1B C5B C4B 122.3(6) . . ?
C4B C5B C6B 123.9(6) . . ?
N1A C5A C4A 121.3(6) . . ?
N1A C5A C6A 115.8(5) . . ?
C4A C5A C6A 123.0(6) . . ?
N2C C6C C5C 114.6(6) . . ?
N2C C6C C7C 121.2(6) . . ?
C7C C6C C5C 124.1(6) . . ?
C10B C9B H9B 120.7 . . ?
C10B C9B C8B 118.6(6) . . ?
C8B C9B H9B 120.7 . . ?
N2B C10B C9B 122.1(6) . . ?
N2B C10B H10B 118.9 . . ?
C9B C10B H10B 118.9 . . ?
C10A C9A H9A 121.1 . . ?
C10A C9A C8A 117.8(6) . . ?
C8A C9A H9A 121.1 . . ?
N1B C1B H1B 119.1 . . ?
N1B C1B C2B 121.9(7) . . ?
C2B C1B H1B 119.1 . . ?
C6C C7C H7C 120.7 . . ?
C6C C7C C8C 118.7(6) . . ?
C8C C7C H7C 120.7 . . ?
N2A C10A C9A 122.5(6) . . ?
N2A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C5A C4A H4A 120.7 . . ?
C3A C4A C5A 118.7(6) . . ?
C3A C4A H4A 120.7 . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B C6B 119.8(6) . . ?
C8B C7B H7B 120.1 . . ?
N1A C1A H1A 118.3 . . ?
N1A C1A C2A 123.4(7) . . ?
C2A C1A H1A 118.3 . . ?
N2A C6A C5A 114.3(6) . . ?
C7A C6A N2A 121.3(6) . . ?
C7A C6A C5A 124.4(6) . . ?
C4A C3A Cl3A 118.6(5) . . ?
C4A C3A C2A 120.6(6) . . ?
C2A C3A Cl3A 120.7(5) . . ?
C9A C8A Cl4A 121.1(5) . . ?
C7A C8A Cl4A 119.3(5) . . ?
C7A C8A C9A 119.6(6) . . ?
C5C C4C H4C 121.3 . . ?
C5C C4C C3C 117.4(6) . . ?
C3C C4C H4C 121.3 . . ?
C6A C7A C8A 119.3(6) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A H7A 120.3 . . ?
C9B C8B Cl4B 119.8(5) . . ?
C7B C8B Cl4B 120.0(5) . . ?
C7B C8B C9B 120.2(6) . . ?
C7C C8C Cl4C 120.0(5) . . ?
C7C C8C C9C 120.5(6) . . ?
C9C C8C Cl4C 119.5(5) . . ?
C8C C9C H9C 121.2 . . ?
C10C C9C C8C 117.6(6) . . ?
C10C C9C H9C 121.2 . . ?
C5B C4B H4B 120.9 . . ?
C3B C4B C5B 118.2(7) . . ?
C3B C4B H4B 120.9 . . ?
C4B C3B Cl3B 119.7(6) . . ?
C2B C3B Cl3B 120.2(6) . . ?
C2B C3B C4B 120.1(7) . . ?
N1C C1C H1C 118.8 . . ?
N1C C1C C2C 122.3(7) . . ?
C2C C1C H1C 118.8 . . ?
C4C C3C Cl3C 118.2(6) . . ?
C2C C3C Cl3C 121.1(5) . . ?
C2C C3C C4C 120.7(7) . . ?
N2C C10C C9C 123.3(6) . . ?
N2C C10C H10C 118.4 . . ?
C9C C10C H10C 118.4 . . ?
C1A C2A H2A 121.3 . . ?
C3A C2A C1A 117.5(6) . . ?
C3A C2A H2A 121.3 . . ?
C1B C2B H2B 120.4 . . ?
C3B C2B C1B 119.2(7) . . ?
C3B C2B H2B 120.4 . . ?
C1C C2C C3C 118.1(6) . . ?
C1C C2C H2C 121.0 . . ?
C3C C2C H2C 121.0 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Pt1B N2B C6B C5B -3.2(7) . . . . ?
Pt1B N2B C6B C7B 179.4(5) . . . . ?
Pt1B N2B C10B C9B 179.2(5) . . . . ?
Pt1B N1B C5B C6B 0.1(7) . . . . ?
Pt1B N1B C5B C4B 176.6(5) . . . . ?
Pt1B N1B C1B C2B -176.7(5) . . . . ?
Pt1A N2A C10A C9A 177.8(5) . . . . ?
Pt1A N2A C6A C5A 1.4(7) . . . . ?
Pt1A N2A C6A C7A -176.7(5) . . . . ?
Pt1A N1A C5A C4A -176.2(5) . . . . ?
Pt1A N1A C5A C6A 3.6(7) . . . . ?
Pt1A N1A C1A C2A 175.7(5) . . . . ?
Pt1C N2C C6C C5C -2.2(7) . . . . ?
Pt1C N2C C6C C7C -178.8(5) . . . . ?
Pt1C N2C C10C C9C 177.9(5) . . . . ?
Pt1C N1C C5C C6C 2.0(8) . . . . ?
Pt1C N1C C5C C4C -177.8(5) . . . . ?
Pt1C N1C C1C C2C 179.3(6) . . . . ?
Cl4A C8A C7A C6A 177.7(5) . . . . ?
Cl3A C3A C2A C1A -177.0(5) . . . . ?
Cl4C C8C C9C C10C 177.5(6) . . . . ?
Cl3B C3B C2B C1B 176.0(6) . . . . ?
Cl3C C3C C2C C1C -178.6(6) . . . . ?
N2C C6C C7C C8C -0.3(10) . . . . ?
N2B C6B C5B N1B 2.0(8) . . . . ?
N2B C6B C5B C4B -174.5(6) . . . . ?
N2B C6B C7B C8B 0.2(10) . . . . ?
N2A C6A C7A C8A 1.0(11) . . . . ?
N1A C5A C4A C3A -0.2(10) . . . . ?
N1A C5A C6A N2A -3.3(8) . . . . ?
N1A C5A C6A C7A 174.7(6) . . . . ?
N1A C1A C2A C3A 0.4(11) . . . . ?
N1C C5C C6C N2C 0.1(9) . . . . ?
N1C C5C C6C C7C 176.6(6) . . . . ?
N1C C5C C4C C3C -1.1(10) . . . . ?
N1C C1C C2C C3C -2.0(12) . . . . ?
N1B C5B C4B C3B 1.0(10) . . . . ?
N1B C1B C2B C3B -0.8(11) . . . . ?
C5C N1C C1C C2C 0.3(11) . . . . ?
C5C C6C C7C C8C -176.5(6) . . . . ?
C5C C4C C3C Cl3C -180.0(5) . . . . ?
C5C C4C C3C C2C -0.5(11) . . . . ?
C6B N2B C10B C9B -1.7(10) . . . . ?
C6B C5B C4B C3B 177.2(6) . . . . ?
C6B C7B C8B Cl4B 179.4(5) . . . . ?
C6B C7B C8B C9B 0.8(11) . . . . ?
C5B N1B C1B C2B 2.4(10) . . . . ?
C5B C6B C7B C8B -176.9(6) . . . . ?
C5B C4B C3B Cl3B -176.1(5) . . . . ?
C5B C4B C3B C2B 0.7(11) . . . . ?
C5A N1A C1A C2A -1.2(11) . . . . ?
C5A C4A C3A Cl3A 177.0(5) . . . . ?
C5A C4A C3A C2A -0.7(10) . . . . ?
C5A C6A C7A C8A -176.9(6) . . . . ?
C6C N2C C10C C9C 0.6(11) . . . . ?
C6C C5C C4C C3C 179.1(6) . . . . ?
C6C C7C C8C Cl4C -178.0(5) . . . . ?
C6C C7C C8C C9C 2.2(10) . . . . ?
C10B N2B C6B C5B 177.6(6) . . . . ?
C10B N2B C6B C7B 0.2(9) . . . . ?
C10B C9B C8B Cl4B 179.2(5) . . . . ?
C10B C9B C8B C7B -2.2(11) . . . . ?
C9A C8A C7A C6A -3.1(11) . . . . ?
C1B N1B C5B C6B -179.1(6) . . . . ?
C1B N1B C5B C4B -2.5(10) . . . . ?
C7C C8C C9C C10C -2.7(11) . . . . ?
C10A N2A C6A C5A 177.7(6) . . . . ?
C10A N2A C6A C7A -0.4(10) . . . . ?
C10A C9A C8A Cl4A -176.3(5) . . . . ?
C10A C9A C8A C7A 4.4(10) . . . . ?
C4A C5A C6A N2A 176.5(6) . . . . ?
C4A C5A C6A C7A -5.5(11) . . . . ?
C4A C3A C2A C1A 0.6(10) . . . . ?
C7B C6B C5B N1B 179.3(6) . . . . ?
C7B C6B C5B C4B 2.9(11) . . . . ?
C1A N1A C5A C4A 1.1(10) . . . . ?
C1A N1A C5A C6A -179.1(6) . . . . ?
C6A N2A C10A C9A 1.9(10) . . . . ?
C6A C5A C4A C3A -180.0(6) . . . . ?
C8A C9A C10A N2A -3.9(11) . . . . ?
C4C C5C C6C N2C 179.9(6) . . . . ?
C4C C5C C6C C7C -3.6(11) . . . . ?
C4C C3C C2C C1C 2.0(11) . . . . ?
C8B C9B C10B N2B 2.7(10) . . . . ?
C8C C9C C10C N2C 1.3(11) . . . . ?
C4B C3B C2B C1B -0.8(11) . . . . ?
C1C N1C C5C C6C -178.9(6) . . . . ?
C1C N1C C5C C4C 1.3(10) . . . . ?
C10C N2C C6C C5C 175.4(6) . . . . ?
C10C N2C C6C C7C -1.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# 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_1-MeCN
_database_code_depnum_ccdc_archive 'CCDC 2073741'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Cl4 N2 Pt, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C12 H9 Cl4 N3 Pt'
_chemical_formula_weight         532.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H6N2Cl4Pt
_chemical_oxdiff_usercomment     150K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   4.20500(10)
_cell_length_b                   15.1349(4)
_cell_length_c                   11.8849(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.547(3)
_cell_angle_gamma                90
_cell_volume                     755.63(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.7860
_cell_measurement_theta_min      3.6970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4364
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.394
_diffrn_reflns_theta_min         3.723
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  27.00   0.50    0.16    --  -46.37  69.00 151.00  186
  2  ω    -45.00 -19.00   0.50    0.20    --  -84.50  69.00 151.00   52
  3  ω    -60.00 -11.00   0.50    0.20    --  -84.50  37.00   0.00   98
  4  ω    -97.00 -26.00   0.50    0.16    --  -46.37 -69.00  19.00  142
  5  ω     17.00  57.00   0.50    0.16    --   46.37 -69.00  19.00   80
  6  ω     45.00  90.00   0.50    0.20    --  108.56 -69.00  19.00   90
  7  ω     93.00 128.00   0.50    0.20    --  108.56 -69.00  19.00   70
  8  ω    112.00 177.00   0.50    0.20    --  108.56  19.00  90.00  130
  9  ω    120.00 178.00   0.50    0.20    --  108.56  69.00 151.00  116
 10  ω    105.00 176.00   0.50    0.20    --  108.56  77.00  90.00  142
 11  ω     88.00 114.00   0.50    0.20    --  108.56  69.00 151.00   52
 12  ω     73.00 106.00   0.50    0.16    --   46.37 125.00   0.00   66
 13  ω     35.00  62.00   0.50    0.20    --  108.56 -19.00  90.00   54
 14  ω     34.00  65.00   0.50    0.20    --  108.56 -19.00  30.00   62
 15  ω     35.00  66.00   0.50    0.20    --  108.56 -37.00   0.00   62
 16  ω     47.00  73.00   0.50    0.20    --  108.56 -77.00-120.00   52
 17  ω     96.00 125.00   0.50    0.20    --  108.56 -77.00-120.00   58
 18  ω     35.00  68.00   0.50    0.20    --  108.56 -37.00-150.00   66
 19  ω     33.00  70.00   0.50    0.20    --  108.56 -19.00-180.00   74
 20  ω     33.00  58.00   0.50    0.20    --  108.56 -19.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0507253000
_diffrn_orient_matrix_UB_12      0.0061674000
_diffrn_orient_matrix_UB_13      -0.1289664000
_diffrn_orient_matrix_UB_21      0.2288864000
_diffrn_orient_matrix_UB_22      0.0794676000
_diffrn_orient_matrix_UB_23      -0.0015567000
_diffrn_orient_matrix_UB_31      0.2816344000
_diffrn_orient_matrix_UB_32      -0.0633757000
_diffrn_orient_matrix_UB_33      -0.0145544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1464
_reflns_number_total             1589
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.204
_refine_diff_density_min         -2.533
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.093
_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)+(0.1017P)²+10.0108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.83045(14) 0.250000 0.01957(5) 0.0279(3) Uani 1 2 d S T P . .
Cl1 Cl 1.0391(7) 0.14401(18) -0.0935(2) 0.0347(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1744(8) 0.5066(2) 0.3793(3) 0.0446(7) Uani 1 1 d . . . . .
N1 N 0.635(2) 0.3360(6) 0.1270(8) 0.0289(19) Uani 1 1 d . . . . .
C1 C 0.475(3) 0.2986(8) 0.2118(9) 0.030(2) Uani 1 1 d . . . . .
N2 N -0.161(4) 0.250000 0.4908(15) 0.052(4) Uani 1 2 d S T P . .
C5 C 0.639(3) 0.4252(8) 0.1162(9) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.739426 0.450502 0.055969 0.040 Uiso 1 1 calc R U . . .
C6 C -0.303(5) 0.250000 0.5709(16) 0.042(4) Uani 1 2 d S T P . .
C3 C 0.345(3) 0.4408(8) 0.2804(10) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.336(3) 0.3489(8) 0.2909(10) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.236485 0.322623 0.350720 0.041 Uiso 1 1 calc R U . . .
C4 C 0.497(3) 0.4786(8) 0.1922(10) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.503417 0.539687 0.184322 0.045 Uiso 1 1 calc R U . . .
C7 C -0.476(5) 0.250000 0.6749(19) 0.053(5) Uani 1 2 d S T P . .
H7A H -0.639337 0.205729 0.670276 0.079 Uiso 0.5 1 calc R U P A -1
H7B H -0.570671 0.306953 0.685260 0.079 Uiso 0.5 1 calc R U P A -1
H7C H -0.330958 0.237318 0.737571 0.079 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.292(3) 4_565 ?
Pt1 Cl1 2.292(3) . ?
Pt1 N1 2.023(9) . ?
Pt1 N1 2.023(9) 4_565 ?
Cl2 C3 1.722(12) . ?
N1 C1 1.359(14) . ?
N1 C5 1.356(15) . ?
C1 C1 1.47(2) 4_565 ?
C1 C2 1.363(16) . ?
N2 C6 1.15(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(16) . ?
C6 C7 1.46(3) . ?
C3 C2 1.396(17) . ?
C3 C4 1.377(17) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
Cl1 Pt1 Cl1 88.82(14) 4_565 . ?
N1 Pt1 Cl1 175.6(3) . . ?
N1 Pt1 Cl1 175.6(3) 4_565 4_565 ?
N1 Pt1 Cl1 95.5(3) . 4_565 ?
N1 Pt1 Cl1 95.5(3) 4_565 . ?
N1 Pt1 N1 80.1(5) . 4_565 ?
C1 N1 Pt1 115.3(7) . . ?
C5 N1 Pt1 125.0(8) . . ?
C5 N1 C1 119.5(10) . . ?
N1 C1 C1 114.6(6) . 4_565 ?
N1 C1 C2 121.4(10) . . ?
C2 C1 C1 124.0(7) . 4_565 ?
N1 C5 H5 119.4 . . ?
N1 C5 C4 121.2(11) . . ?
C4 C5 H5 119.4 . . ?
N2 C6 C7 178(2) . . ?
C2 C3 Cl2 120.1(10) . . ?
C4 C3 Cl2 120.1(10) . . ?
C4 C3 C2 119.8(11) . . ?
C1 C2 C3 118.7(11) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Pt1 N1 C1 C1 0.7(8) . . . 4_565 ?
Pt1 N1 C1 C2 179.1(8) . . . . ?
Pt1 N1 C5 C4 179.2(9) . . . . ?
Cl2 C3 C2 C1 -179.5(9) . . . . ?
Cl2 C3 C4 C5 178.2(9) . . . . ?
N1 C1 C2 C3 3.2(17) . . . . ?
N1 C5 C4 C3 -0.8(19) . . . . ?
C1 N1 C5 C4 3.1(18) . . . . ?
C1 C1 C2 C3 -178.5(8) 4_565 . . . ?
C5 N1 C1 C1 177.2(8) . . . 4_565 ?
C5 N1 C1 C2 -4.3(16) . . . . ?
C2 C3 C4 C5 -0.3(19) . . . . ?
C4 C3 C2 C1 -0.9(18) . . . . ?

_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 1.930
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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_2-Me2CO
_database_code_depnum_ccdc_archive 'CCDC 2073743'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Br2 Cl2 N2 Pt, 0.5(C6 H12 O2)'
_chemical_formula_sum            'C13 H12 Br2 Cl2 N2 O Pt'
_chemical_formula_weight         638.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H6N2Br2Cl2Pt
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'
Br Br -0.6763 1.2805 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.5085(2)
_cell_length_b                   6.86050(10)
_cell_length_c                   14.2988(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.7380(10)
_cell_angle_gamma                90
_cell_volume                     1711.66(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.3970
_cell_measurement_theta_min      3.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.222
_diffrn_reflns_theta_min         3.101
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 118.00   0.50    0.05    --   46.62  62.00-178.00  178
  2  ω    127.00 178.00   0.50    0.05    --  108.56  62.00-178.00  102
  3  ω     91.00 123.00   0.50    0.05    --  108.56  62.00-178.00   64
  4  ω     41.00  67.00   0.50    0.05    --  108.56 -37.00 -30.00   52
  5  ω     38.00  69.00   0.50    0.05    --  108.56 -37.00 -90.00   62
  6  ω     34.00  76.00   0.50    0.05    --  108.56 -19.00-120.00   84
  7  ω     37.00  67.00   0.50    0.05    --  108.56 -37.00-120.00   60
  8  ω     36.00  62.00   0.50    0.05    --  108.56 -37.00 -60.00   52
  9  ω     61.00 109.00   0.50    0.05    --  108.56 -99.00 -60.00   96
 10  ω     78.00 126.00   0.50    0.05    --  108.56 -62.00  43.00   96
 11  ω     96.00 143.00   0.50    0.05    --  108.56  37.00 120.00   94
 12  ω     72.00 114.00   0.50    0.05    --   46.62 125.00  60.00   84
 13  ω     36.00  76.00   0.50    0.05    --  108.56 -19.00  90.00   80
 14  ω     41.00  70.00   0.50    0.05    --  108.56 -62.00  43.00   58
 15  ω     35.00  63.00   0.50    0.05    --  108.56 -37.00  30.00   56
 16  ω     36.00  62.00   0.50    0.05    --  108.56 -37.00  60.00   52
 17  ω     38.00  63.00   0.50    0.05    --  108.56 -37.00 150.00   50
 18  ω    -17.00  63.00   0.50    0.05    --   46.62 -62.00  43.00  160
 19  ω     35.00  69.00   0.50    0.05    --  108.56 -37.00-150.00   68
 20  ω     35.00  60.00   0.50    0.05    --  108.56 -37.00-180.00   50
 21  ω    -64.00 -19.00   0.50    0.05    --  -46.62  62.00-178.00   90
 22  ω    -13.00  16.00   0.50    0.05    --  -46.62  62.00-178.00   58
 23  ω    -60.00 -35.00   0.50    0.05    --  -84.50  62.00-178.00   50
 24  ω   -117.00 -91.00   0.50    0.05    --  -84.50 -99.00 120.00   52
 25  ω   -144.00-119.00   0.50    0.05    --  -84.50 -99.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390026000
_diffrn_orient_matrix_UB_12      -0.0624411000
_diffrn_orient_matrix_UB_13      -0.0957875000
_diffrn_orient_matrix_UB_21      0.0479673000
_diffrn_orient_matrix_UB_22      0.1511162000
_diffrn_orient_matrix_UB_23      -0.0492136000
_diffrn_orient_matrix_UB_31      0.0630494000
_diffrn_orient_matrix_UB_32      -0.1539195000
_diffrn_orient_matrix_UB_33      -0.0093291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1795
_reflns_number_total             1906
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.075
_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)+(0.0700P)²+6.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C10(H10), C9(H9), C2(H2), C1(H1)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.24267(2) 0.500000 0.51256(2) 0.02788(16) Uani 1 2 d S T P . .
Br1 Br 0.33540(6) 0.500000 0.64777(6) 0.0373(3) Uani 1 2 d S T P . .
Br2 Br 0.14295(6) 0.500000 0.61901(7) 0.0473(3) Uani 1 2 d S T P . .
Cl2 Cl 0.03348(13) 0.500000 0.11524(17) 0.0496(7) Uani 1 2 d S T P . .
Cl1 Cl 0.47343(13) 0.500000 0.17980(17) 0.0501(7) Uani 1 2 d S T P . .
O1 O 0.2540(5) 0.500000 0.0380(6) 0.062(3) Uani 1 2 d S T P . .
N2 N 0.1712(4) 0.500000 0.3934(5) 0.0306(16) Uani 1 2 d S T P . .
C6 C 0.2057(4) 0.500000 0.3131(5) 0.0230(16) Uani 1 2 d S T P . .
N1 N 0.3198(4) 0.500000 0.4152(5) 0.0292(16) Uani 1 2 d S T P . .
C5 C 0.2900(5) 0.500000 0.3256(6) 0.0260(16) Uani 1 2 d S T P . .
C7 C 0.1649(5) 0.500000 0.2247(6) 0.0279(17) Uani 1 2 d S T P . .
H7 H 0.189846 0.500000 0.169715 0.033 Uiso 1 2 calc R U P . .
C4 C 0.3358(5) 0.500000 0.2507(6) 0.0280(17) Uani 1 2 d S T P . .
H4 H 0.313816 0.500000 0.189172 0.034 Uiso 1 2 calc R U P . .
C10 C 0.0935(5) 0.500000 0.3883(6) 0.034(2) Uani 1 2 d S T P . .
H10 H 0.069081 0.500000 0.443677 0.041 Uiso 1 2 calc R U P . .
C12 C 0.2641(7) 0.500000 -0.0444(7) 0.041(2) Uani 1 2 d S T P . .
C8 C 0.0867(5) 0.500000 0.2229(6) 0.035(2) Uani 1 2 d S T P . .
C9 C 0.0504(5) 0.500000 0.3052(7) 0.037(2) Uani 1 2 d S T P . .
H9 H -0.002831 0.500000 0.303487 0.045 Uiso 1 2 calc R U P . .
C3 C 0.4150(5) 0.500000 0.2693(6) 0.0320(19) Uani 1 2 d S T P . .
C2 C 0.4463(5) 0.500000 0.3622(7) 0.045(3) Uani 1 2 d S T P . .
H2 H 0.499033 0.500000 0.376641 0.054 Uiso 1 2 calc R U P . .
C1 C 0.3971(5) 0.500000 0.4312(7) 0.048(3) Uani 1 2 d S T P . .
H1 H 0.417894 0.500000 0.493213 0.057 Uiso 1 2 calc R U P . .
C13 C 0.2008(8) 0.500000 -0.1183(10) 0.067(4) Uani 1 2 d S T P . .
H13A H 0.214101 0.419914 -0.169556 0.101 Uiso 0.5 1 calc R U P A -1
H13B H 0.191361 0.630837 -0.140094 0.101 Uiso 0.5 1 calc R U P A -1
H13C H 0.155477 0.449249 -0.093604 0.101 Uiso 0.5 1 calc R U P A -1
C11 C 0.3439(8) 0.500000 -0.0749(9) 0.071(4) Uani 1 2 d S T P . .
H11A H 0.345390 0.423207 -0.130870 0.106 Uiso 0.5 1 calc R U P B -1
H11B H 0.378340 0.445493 -0.026102 0.106 Uiso 0.5 1 calc R U P B -1
H11C H 0.359069 0.631300 -0.087377 0.106 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.4197(9) . ?
Pt1 Br2 2.4093(10) . ?
Pt1 N2 2.029(8) . ?
Pt1 N1 2.018(7) . ?
Cl2 C8 1.732(9) . ?
Cl1 C3 1.703(9) . ?
O1 C12 1.206(13) . ?
N2 C6 1.342(10) . ?
N2 C10 1.356(11) . ?
C6 C5 1.472(11) . ?
C6 C7 1.400(11) . ?
N1 C5 1.342(10) . ?
N1 C1 1.355(11) . ?
C5 C4 1.389(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.391(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.355(13) . ?
C12 C13 1.467(16) . ?
C12 C11 1.498(18) . ?
C8 C9 1.383(13) . ?
C9 H9 0.9300 . ?
C3 C2 1.394(13) . ?
C2 H2 0.9300 . ?
C2 C1 1.362(14) . ?
C1 H1 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
Br2 Pt1 Br1 88.20(4) . . ?
N2 Pt1 Br1 176.0(2) . . ?
N2 Pt1 Br2 95.8(2) . . ?
N1 Pt1 Br1 96.24(19) . . ?
N1 Pt1 Br2 175.56(19) . . ?
N1 Pt1 N2 79.7(3) . . ?
C6 N2 Pt1 115.4(5) . . ?
C6 N2 C10 118.4(7) . . ?
C10 N2 Pt1 126.3(6) . . ?
N2 C6 C5 114.5(7) . . ?
N2 C6 C7 122.7(7) . . ?
C7 C6 C5 122.8(7) . . ?
C5 N1 Pt1 115.5(6) . . ?
C5 N1 C1 117.7(8) . . ?
C1 N1 Pt1 126.8(6) . . ?
N1 C5 C6 114.9(7) . . ?
N1 C5 C4 122.2(8) . . ?
C4 C5 C6 122.9(7) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 116.9(8) . . ?
C8 C7 H7 121.5 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(8) . . ?
C3 C4 H4 120.6 . . ?
N2 C10 H10 119.0 . . ?
C9 C10 N2 122.1(8) . . ?
C9 C10 H10 119.0 . . ?
O1 C12 C13 122.7(12) . . ?
O1 C12 C11 120.0(11) . . ?
C13 C12 C11 117.2(11) . . ?
C7 C8 Cl2 118.7(7) . . ?
C7 C8 C9 120.9(8) . . ?
C9 C8 Cl2 120.3(7) . . ?
C10 C9 C8 119.0(8) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C4 C3 Cl1 120.5(7) . . ?
C4 C3 C2 119.3(8) . . ?
C2 C3 Cl1 120.3(7) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.0(8) . . ?
C1 C2 H2 121.0 . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Pt1 N2 C6 C5 0.000(1) . . . . ?
Pt1 N2 C6 C7 180.000(1) . . . . ?
Pt1 N2 C10 C9 180.000(1) . . . . ?
Pt1 N1 C5 C6 0.000(1) . . . . ?
Pt1 N1 C5 C4 180.000(1) . . . . ?
Pt1 N1 C1 C2 180.000(1) . . . . ?
Cl2 C8 C9 C10 180.000(1) . . . . ?
Cl1 C3 C2 C1 180.000(1) . . . . ?
N2 C6 C5 N1 0.000(1) . . . . ?
N2 C6 C5 C4 180.000(1) . . . . ?
N2 C6 C7 C8 0.000(1) . . . . ?
N2 C10 C9 C8 0.000(1) . . . . ?
C6 N2 C10 C9 0.000(1) . . . . ?
C6 C5 C4 C3 180.000(1) . . . . ?
C6 C7 C8 Cl2 180.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
N1 C5 C4 C3 0.000(1) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C5 N1 C1 C2 0.000(1) . . . . ?
C5 C4 C3 Cl1 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C7 C6 C5 N1 180.000(1) . . . . ?
C7 C6 C5 C4 0.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C4 C3 C2 C1 0.000(1) . . . . ?
C10 N2 C6 C5 180.000(1) . . . . ?
C10 N2 C6 C7 0.000(1) . . . . ?
C3 C2 C1 N1 0.000(1) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?

_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 3.039
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_1-Me2CO
_database_code_depnum_ccdc_archive 'CCDC 2073740'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Cl4 N2 Pt, 0.5(C6 H12 O2)'
_chemical_formula_sum            'C13 H12 Cl4 N2 O Pt'
_chemical_formula_weight         549.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H6N2Cl4
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.3962(4)
_cell_length_b                   6.72420(10)
_cell_length_c                   14.1075(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.761(2)
_cell_angle_gamma                90
_cell_volume                     1646.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.1700
_cell_measurement_theta_min      3.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5205
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.492
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -46.00   0.50    0.53    --  -46.37 -28.00  16.00   70
  2  ω     34.00 121.00   0.50    0.53    --   46.37  28.00 178.00  174
  3  ω    -19.00  50.00   0.50    0.53    --   46.37 -28.00  16.00  138
  4  ω   -113.00 -71.00   0.50    0.44    --  -84.50 -28.00  16.00   84
  5  ω    -59.00 -33.00   0.50    0.44    --  -84.50  28.00 178.00   52
  6  ω    105.00 170.00   0.50    0.44    --  108.56  28.00 178.00  130
  7  ω     33.00  65.00   0.50    0.44    --  108.56 -28.00  16.00   64
  8  ω     65.00  95.00   0.50    0.53    --   46.37-125.00-180.00   60
  9  ω   -123.00 -85.00   0.50    0.44    --  -84.50 -99.00 120.00   76
 10  ω    -68.00 -11.00   0.50    0.44    --  -84.50  37.00   0.00  114
 11  ω   -155.00-130.00   0.50    0.44    --  -84.50 -99.00 120.00   50
 12  ω     39.00  68.00   0.50    0.44    --  108.56 -37.00-150.00   58
 13  ω     41.00  76.00   0.50    0.44    --  108.56 -19.00-120.00   70
 14  ω     35.00  68.00   0.50    0.44    --  108.56 -37.00-180.00   66
 15  ω     36.00  68.00   0.50    0.44    --  108.56 -19.00 -30.00   64
 16  ω     37.00  69.00   0.50    0.44    --  108.56 -37.00 -60.00   64
 17  ω     43.00  69.00   0.50    0.44    --  108.56 -37.00  60.00   52
 18  ω     81.00 106.00   0.50    0.44    --  108.56 -99.00  90.00   50
 19  ω     70.00  97.00   0.50    0.44    --  108.56 -99.00-150.00   54
 20  ω     38.00  64.00   0.50    0.44    --  108.56 -37.00  90.00   52
 21  ω     48.00  74.00   0.50    0.44    --  108.56 -99.00  90.00   52
 22  ω     44.00  69.00   0.50    0.44    --  108.56 -99.00 -90.00   50
 23  ω     45.00  70.00   0.50    0.44    --  108.56 -19.00-150.00   50
 24  ω     37.00  63.00   0.50    0.44    --  108.56 -99.00-120.00   52
 25  ω     73.00 102.00   0.50    0.44    --  108.56 -99.00-120.00   58
 26  ω     41.00  74.00   0.50    0.44    --  108.56 -99.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876842000
_diffrn_orient_matrix_UB_12      -0.0107509000
_diffrn_orient_matrix_UB_13      0.0230780000
_diffrn_orient_matrix_UB_21      -0.0107244000
_diffrn_orient_matrix_UB_22      0.0812076000
_diffrn_orient_matrix_UB_23      0.1003663000
_diffrn_orient_matrix_UB_31      -0.0084636000
_diffrn_orient_matrix_UB_32      -0.2140417000
_diffrn_orient_matrix_UB_33      0.0369335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1786
_reflns_number_total             1828
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.125
_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)+(0.0557P)²+4.3382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C4(H4), C1(H1), C7(H7), C2(H2)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.75600(2) 0.500000 0.48235(2) 0.02336(12) Uani 1 2 d S T P . .
Cl1 Cl 0.66518(9) 0.500000 0.35589(11) 0.0315(3) Uani 1 2 d S T P . .
Cl2 Cl 0.85162(10) 0.500000 0.37709(12) 0.0353(4) Uani 1 2 d S T P . .
Cl3 Cl 0.52607(10) 0.500000 0.82535(12) 0.0467(4) Uani 1 2 d S T P . .
Cl4 Cl 0.96937(10) 0.500000 0.87766(13) 0.0469(4) Uani 1 2 d S T P . .
N2 N 0.8288(3) 0.500000 0.5987(4) 0.0253(11) Uani 1 2 d S T P . .
N1 N 0.6793(3) 0.500000 0.5825(4) 0.0269(11) Uani 1 2 d S T P . .
O1 O 0.7474(4) 0.500000 0.9623(4) 0.0571(18) Uani 1 2 d S T P . .
C6 C 0.7948(3) 0.500000 0.6834(4) 0.0243(12) Uani 1 2 d S T P . .
C12 C 0.7382(5) 0.500000 1.0461(6) 0.0362(15) Uani 1 2 d S T P . .
C3 C 0.5856(4) 0.500000 0.7326(5) 0.0325(13) Uani 1 2 d S T P . .
C10 C 0.9063(4) 0.500000 0.6011(5) 0.0333(14) Uani 1 2 d S T P . .
H10 H 0.930131 0.500000 0.543939 0.040 Uiso 1 2 calc R U P . .
C9 C 0.9524(4) 0.500000 0.6862(5) 0.0371(15) Uani 1 2 d S T P . .
H9 H 1.005849 0.500000 0.686159 0.044 Uiso 1 2 calc R U P . .
C8 C 0.9157(4) 0.500000 0.7705(5) 0.0336(14) Uani 1 2 d S T P . .
C4 C 0.6643(4) 0.500000 0.7496(4) 0.0277(12) Uani 1 2 d S T P . .
H4 H 0.686358 0.500000 0.811445 0.033 Uiso 1 2 calc R U P . .
C1 C 0.6019(4) 0.500000 0.5676(5) 0.0324(14) Uani 1 2 d S T P . .
H1 H 0.580532 0.500000 0.505437 0.039 Uiso 1 2 calc R U P . .
C5 C 0.7096(3) 0.500000 0.6737(4) 0.0231(11) Uani 1 2 d S T P . .
C7 C 0.8364(4) 0.500000 0.7698(5) 0.0303(13) Uani 1 2 d S T P . .
H7 H 0.811632 0.500000 0.826288 0.036 Uiso 1 2 calc R U P . .
C2 C 0.5534(4) 0.500000 0.6407(5) 0.0352(15) Uani 1 2 d S T P . .
H2 H 0.500260 0.500000 0.628429 0.042 Uiso 1 2 calc R U P . .
C13 C 0.8047(6) 0.500000 1.1179(7) 0.063(3) Uani 1 2 d S T P . .
H13A H 0.847876 0.435810 1.091958 0.095 Uiso 0.5 1 calc R U P A -1
H13B H 0.790946 0.429634 1.173566 0.095 Uiso 0.5 1 calc R U P A -1
H13C H 0.818104 0.634556 1.134635 0.095 Uiso 0.5 1 calc R U P A -1
C11 C 0.6594(6) 0.500000 1.0815(7) 0.066(3) Uani 1 2 d S T P . .
H11A H 0.623387 0.449743 1.032811 0.098 Uiso 0.5 1 calc R U P B -1
H11B H 0.645376 0.633268 1.097553 0.098 Uiso 0.5 1 calc R U P B -1
H11C H 0.658688 0.416989 1.136750 0.098 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3042(16) . ?
Pt1 Cl2 2.3014(15) . ?
Pt1 N2 2.006(5) . ?
Pt1 N1 2.006(5) . ?
Cl3 C3 1.721(6) . ?
Cl4 C8 1.724(7) . ?
N2 C6 1.368(8) . ?
N2 C10 1.347(8) . ?
N1 C1 1.349(8) . ?
N1 C5 1.357(8) . ?
O1 C12 1.204(10) . ?
C6 C5 1.479(8) . ?
C6 C7 1.376(8) . ?
C12 C13 1.486(11) . ?
C12 C11 1.489(13) . ?
C3 C4 1.374(9) . ?
C3 C2 1.378(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.399(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(11) . ?
C8 C7 1.380(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(9) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
Cl2 Pt1 Cl1 89.33(6) . . ?
N2 Pt1 Cl1 175.86(14) . . ?
N2 Pt1 Cl2 94.81(15) . . ?
N2 Pt1 N1 80.6(2) . . ?
N1 Pt1 Cl1 95.25(15) . . ?
N1 Pt1 Cl2 175.42(15) . . ?
C6 N2 Pt1 115.4(4) . . ?
C10 N2 Pt1 126.7(5) . . ?
C10 N2 C6 117.9(6) . . ?
C1 N1 Pt1 126.4(4) . . ?
C1 N1 C5 118.0(5) . . ?
C5 N1 Pt1 115.6(4) . . ?
N2 C6 C5 114.0(5) . . ?
N2 C6 C7 122.8(6) . . ?
C7 C6 C5 123.2(5) . . ?
O1 C12 C13 121.5(9) . . ?
O1 C12 C11 120.8(8) . . ?
C13 C12 C11 117.7(9) . . ?
C4 C3 Cl3 120.6(5) . . ?
C4 C3 C2 120.1(6) . . ?
C2 C3 Cl3 119.2(5) . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.5(6) . . ?
C9 C10 H10 118.7 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 H9 121.1 . . ?
C9 C8 Cl4 120.0(5) . . ?
C7 C8 Cl4 119.3(5) . . ?
C7 C8 C9 120.7(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(6) . . ?
C2 C1 H1 118.7 . . ?
N1 C5 C6 114.3(5) . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 C6 123.5(5) . . ?
C6 C7 C8 118.3(6) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2 120.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Pt1 N2 C6 C5 0.000(1) . . . . ?
Pt1 N2 C6 C7 180.000(1) . . . . ?
Pt1 N2 C10 C9 180.000(1) . . . . ?
Pt1 N1 C1 C2 180.000(1) . . . . ?
Pt1 N1 C5 C6 0.000(1) . . . . ?
Pt1 N1 C5 C4 180.000(1) . . . . ?
Cl3 C3 C4 C5 180.000(1) . . . . ?
Cl3 C3 C2 C1 180.000(1) . . . . ?
Cl4 C8 C7 C6 180.000(1) . . . . ?
N2 C6 C5 N1 0.000(1) . . . . ?
N2 C6 C5 C4 180.000(1) . . . . ?
N2 C6 C7 C8 0.000(2) . . . . ?
N2 C10 C9 C8 0.000(2) . . . . ?
N1 C1 C2 C3 0.000(2) . . . . ?
C6 N2 C10 C9 0.000(2) . . . . ?
C3 C4 C5 N1 0.000(2) . . . . ?
C3 C4 C5 C6 180.000(1) . . . . ?
C10 N2 C6 C5 180.000(1) . . . . ?
C10 N2 C6 C7 0.000(2) . . . . ?
C10 C9 C8 Cl4 180.000(1) . . . . ?
C10 C9 C8 C7 0.000(2) . . . . ?
C9 C8 C7 C6 0.000(2) . . . . ?
C4 C3 C2 C1 0.000(2) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(2) . . . . ?
C5 N1 C1 C2 0.000(2) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C7 C6 C5 N1 180.000(1) . . . . ?
C7 C6 C5 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?

_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 2.242
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_2-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2073742'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Br2 Cl2 N2 Pt, 0.333(C H4 O)'
_chemical_formula_sum            'C10.33 H7.33 Br2 Cl2 N2 O0.33 Pt'
_chemical_formula_weight         590.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H6N2Br2Cl2Pt
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'
Br Br -0.6763 1.2805 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.45320(10)
_cell_length_b                   12.7323(2)
_cell_length_c                   22.1827(3)
_cell_angle_alpha                99.6290(10)
_cell_angle_beta                 98.1860(10)
_cell_angle_gamma                94.7940(10)
_cell_volume                     2041.78(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10666
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.5520
_cell_measurement_theta_min      3.5570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.849
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -64.00   0.50    1.29    --  -46.37-151.00-106.00   52
  2  ω   -120.00 -94.00   0.50    5.22    --  -84.50-151.00-106.00   52
  3  ω   -134.00-107.00   0.50    5.22    --  -84.50-121.00  54.00   54
  4  ω    -76.00 -46.00   0.50    5.22    --  -84.50  19.00   0.00   60
  5  ω    -59.00 -10.00   0.50    5.22    --  -84.50  37.00   0.00   98
  6  ω    -88.00  -8.00   0.50    1.29    --  -46.37 121.00 136.00  160
  7  ω    -80.00 -55.00   0.50    1.29    --  -46.37 151.00 -62.00   50
  8  ω   -103.00 -78.00   0.50    5.22    --  -84.50 151.00 -62.00   50
  9  ω   -107.00 -82.00   0.50    5.22    --  -84.50 121.00 136.00   50
 10  ω    -29.00  62.00   0.50    1.29    --   46.37 -19.00 -30.00  182
 11  ω     89.00 116.00   0.50    1.29    --   46.37  77.00-150.00   54
 12  ω     58.00  89.00   0.50    1.29    --   46.37 151.00 -62.00   62
 13  ω     87.00 113.00   0.50    5.22    --  108.56 151.00 -62.00   52
 14  ω    143.00 176.00   0.50    5.22    --  108.56 125.00 -90.00   66
 15  ω     96.00 166.00   0.50    5.22    --  108.56  37.00  60.00  140
 16  ω    125.00 150.00   0.50    5.22    --  108.56 121.00 136.00   50
 17  ω     38.00  68.00   0.50    5.22    --  108.56 -37.00  90.00   60
 18  ω     38.00  68.00   0.50    5.22    --  108.56 -19.00  60.00   60
 19  ω     41.00  66.00   0.50    5.22    --  108.56 -57.00   0.00   50
 20  ω     83.00 118.00   0.50    5.22    --  108.56 -57.00   0.00   70
 21  ω     77.00 103.00   0.50    5.22    --  108.56 -99.00 -60.00   52
 22  ω     80.00 125.00   0.50    5.22    --  108.56-151.00-106.00   90
 23  ω     57.00 100.00   0.50    1.29    --   46.37-151.00-106.00   86
 24  ω     82.00 125.00   0.50    5.22    --  108.56 -57.00-150.00   86
 25  ω     43.00  90.00   0.50    5.22    --  108.56 -99.00 -90.00   94
 26  ω     35.00  68.00   0.50    5.22    --  108.56 -37.00 -60.00   66
 27  ω     38.00  66.00   0.50    5.22    --  108.56 -37.00   0.00   56
 28  ω     35.00  64.00   0.50    5.22    --  108.56 -37.00  60.00   58
 29  ω     44.00 122.00   0.50    5.22    --  108.56 -77.00   0.00  156
 30  ω     65.00 109.00   0.50    5.22    --  108.56-121.00  54.00   88
 31  ω     67.00  98.00   0.50    5.22    --  108.56 -99.00 120.00   62
 32  ω     38.00  76.00   0.50    5.22    --  108.56 -19.00  90.00   76
 33  ω     35.00  69.00   0.50    5.22    --  108.56 -37.00 150.00   68
 34  ω     39.00  70.00   0.50    5.22    --  108.56 -19.00 150.00   62
 35  ω     41.00  66.00   0.50    5.22    --  108.56 -37.00  30.00   50
 36  ω     36.00  61.00   0.50    5.22    --  108.56 -19.00   0.00   50
 37  ω     44.00  70.00   0.50    5.22    --  108.56 -19.00 -60.00   52
 38  ω     37.00  67.00   0.50    5.22    --  108.56 -57.00-150.00   60
 39  ω     46.00 107.00   0.50    5.22    --  108.56 -99.00-150.00  122
 40  ω     49.00  74.00   0.50    5.22    --  108.56 -19.00-150.00   50
 41  ω     39.00  68.00   0.50    5.22    --  108.56 -37.00-150.00   58
 42  ω     24.00  51.00   0.50    1.29    --   46.37  77.00-150.00   54
 43  ω     75.00 102.00   0.50    5.22    --  108.56 125.00 -90.00   54
 44  ω    -29.00  61.00   0.50    1.29    --   46.37 -19.00-120.00  180
 45  ω     36.00 112.00   0.50    5.22    --  108.56-125.00   0.00  152
 46  ω     27.00  54.00   0.50    1.29    --   46.37-121.00  54.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361791000
_diffrn_orient_matrix_UB_12      -0.1180978000
_diffrn_orient_matrix_UB_13      0.0066553000
_diffrn_orient_matrix_UB_21      -0.0149523000
_diffrn_orient_matrix_UB_22      -0.0347976000
_diffrn_orient_matrix_UB_23      -0.0706311000
_diffrn_orient_matrix_UB_31      0.2064217000
_diffrn_orient_matrix_UB_32      -0.0093887000
_diffrn_orient_matrix_UB_33      0.0076086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7265
_reflns_number_total             8301
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.097
_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)+(0.0482P)²+15.1791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C1C(H1C), C7C(H7C), C4B(H4B), C1A(H1A), C4C(H4C), C10A(H10A),
 C9C(H9C), C7A(H7A), C2A(H2A), C10C(H10C), C2B(H2B), C9A(H9A), C10B(H10B),
 C7B(H7B), C2C(H2C), C4A(H4A), C9B(H9B)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Pt1A Pt 0.92149(4) 0.25902(3) 0.32884(2) 0.02287(9) Uani 1 1 d . . . . .
Pt1C Pt 0.76019(4) 0.60772(3) 1.00184(2) 0.02559(10) Uani 1 1 d . . . . .
Pt1B Pt 0.34834(4) 0.23063(3) 0.40043(2) 0.02340(9) Uani 1 1 d . . . . .
Br1B Br 0.31728(12) 0.35962(8) 0.49034(4) 0.0337(2) Uani 1 1 d . . . . .
Br1A Br 0.97180(14) 0.23564(8) 0.22243(5) 0.0385(2) Uani 1 1 d . . . . .
Br2A Br 0.97949(13) 0.45055(8) 0.33695(5) 0.0360(2) Uani 1 1 d . . . . .
Br1C Br 0.70791(14) 0.69106(9) 1.10287(5) 0.0435(2) Uani 1 1 d . . . . .
Br2B Br 0.26686(15) 0.09041(9) 0.45450(5) 0.0440(2) Uani 1 1 d . . . . .
Br2C Br 0.78212(15) 0.78221(8) 0.97269(6) 0.0467(3) Uani 1 1 d . . . . .
Cl1B Cl 0.6003(3) 0.55248(18) 0.22228(10) 0.0356(4) Uani 1 1 d . . . . .
Cl1A Cl 0.8069(3) -0.24113(18) 0.35654(12) 0.0419(5) Uani 1 1 d . . . . .
Cl2A Cl 0.6825(3) 0.2406(2) 0.59739(10) 0.0419(5) Uani 1 1 d . . . . .
Cl2C Cl 0.8791(4) 0.3203(2) 0.74352(11) 0.0454(6) Uani 1 1 d . . . . .
Cl1C Cl 0.6899(4) 0.1098(2) 1.03607(13) 0.0459(6) Uani 1 1 d . . . . .
Cl2B Cl 0.5267(3) -0.0650(2) 0.15216(13) 0.0485(6) Uani 1 1 d . . . . .
N2B N 0.3831(9) 0.1299(6) 0.3232(3) 0.0284(15) Uani 1 1 d . . . . .
N1B N 0.4283(8) 0.3386(6) 0.3496(3) 0.0238(14) Uani 1 1 d . . . . .
N2C N 0.8029(9) 0.5280(5) 0.9192(3) 0.0242(14) Uani 1 1 d . . . . .
N1C N 0.7408(9) 0.4557(6) 1.0191(3) 0.0246(14) Uani 1 1 d . . . . .
N1A N 0.8750(9) 0.0988(6) 0.3290(3) 0.0233(13) Uani 1 1 d . . . . .
N2A N 0.8583(8) 0.2666(6) 0.4150(3) 0.0251(14) Uani 1 1 d . . . . .
O1 O 0.9424(11) 0.1102(7) 0.8600(4) 0.056(2) Uani 1 1 d . . . . .
H1 H 1.032381 0.153654 0.873679 0.083 Uiso 1 1 calc R U . . .
C5B C 0.4583(10) 0.2959(6) 0.2923(4) 0.0239(16) Uani 1 1 d . . . . .
C5C C 0.7559(10) 0.3789(7) 0.9711(4) 0.0231(16) Uani 1 1 d . . . . .
C6C C 0.7900(11) 0.4191(7) 0.9141(4) 0.0250(16) Uani 1 1 d . . . . .
C6B C 0.4375(10) 0.1800(7) 0.2773(4) 0.0245(16) Uani 1 1 d . . . . .
C6A C 0.8149(11) 0.1680(7) 0.4298(4) 0.0268(17) Uani 1 1 d . . . . .
C1B C 0.4505(12) 0.4451(7) 0.3681(4) 0.0285(17) Uani 1 1 d . . . . .
H1B H 0.430764 0.473941 0.407724 0.034 Uiso 1 1 calc R U . . .
C5A C 0.8279(11) 0.0754(7) 0.3825(4) 0.0257(16) Uani 1 1 d . . . . .
C1C C 0.7139(12) 0.4259(8) 1.0729(4) 0.0319(19) Uani 1 1 d . . . . .
H1C H 0.703696 0.478378 1.106519 0.038 Uiso 1 1 calc R U . . .
C7C C 0.8128(11) 0.3523(7) 0.8607(4) 0.0268(17) Uani 1 1 d . . . . .
H7C H 0.801914 0.278218 0.857620 0.032 Uiso 1 1 calc R U . . .
C4B C 0.5085(12) 0.3612(7) 0.2514(4) 0.0299(18) Uani 1 1 d . . . . .
H4B H 0.526867 0.331282 0.211857 0.036 Uiso 1 1 calc R U . . .
C3B C 0.5303(11) 0.4701(7) 0.2705(4) 0.0291(18) Uani 1 1 d . . . . .
C1A C 0.8981(11) 0.0194(8) 0.2843(4) 0.0306(18) Uani 1 1 d . . . . .
H1A H 0.928623 0.036176 0.247516 0.037 Uiso 1 1 calc R U . . .
C4C C 0.7421(11) 0.2721(7) 0.9745(4) 0.0283(17) Uani 1 1 d . . . . .
H4C H 0.751570 0.220491 0.940459 0.034 Uiso 1 1 calc R U . . .
C10A C 0.8501(12) 0.3539(7) 0.4569(4) 0.0308(18) Uani 1 1 d . . . . .
H10A H 0.879600 0.420641 0.447005 0.037 Uiso 1 1 calc R U . . .
C9C C 0.8732(13) 0.5086(8) 0.8171(4) 0.0329(19) Uani 1 1 d . . . . .
H9C H 0.905718 0.540212 0.784712 0.039 Uiso 1 1 calc R U . . .
C3A C 0.8310(11) -0.1103(7) 0.3447(4) 0.0295(18) Uani 1 1 d . . . . .
C7A C 0.7601(12) 0.1571(8) 0.4861(4) 0.0299(18) Uani 1 1 d . . . . .
H7A H 0.728401 0.090188 0.495500 0.036 Uiso 1 1 calc R U . . .
C2A C 0.8785(12) -0.0864(8) 0.2905(4) 0.0323(19) Uani 1 1 d . . . . .
H2A H 0.896932 -0.140371 0.258875 0.039 Uiso 1 1 calc R U . . .
C10C C 0.8449(11) 0.5708(7) 0.8713(4) 0.0279(17) Uani 1 1 d . . . . .
H10C H 0.855538 0.644915 0.874659 0.033 Uiso 1 1 calc R U . . .
C8C C 0.8524(12) 0.4001(7) 0.8118(4) 0.0283(17) Uani 1 1 d . . . . .
C2B C 0.5019(12) 0.5131(7) 0.3298(4) 0.0317(18) Uani 1 1 d . . . . .
H2B H 0.517448 0.586859 0.343417 0.038 Uiso 1 1 calc R U . . .
C9A C 0.8007(11) 0.3503(8) 0.5135(4) 0.0324(19) Uani 1 1 d . . . . .
H9A H 0.798057 0.412956 0.541592 0.039 Uiso 1 1 calc R U . . .
C10B C 0.3651(13) 0.0227(8) 0.3141(5) 0.038(2) Uani 1 1 d . . . . .
H10B H 0.325572 -0.011246 0.344576 0.045 Uiso 1 1 calc R U . . .
C7B C 0.4812(11) 0.1197(7) 0.2239(4) 0.0315(19) Uani 1 1 d . . . . .
H7B H 0.522665 0.153791 0.193729 0.038 Uiso 1 1 calc R U . . .
C2C C 0.7011(12) 0.3200(8) 1.0796(4) 0.034(2) Uani 1 1 d . . . . .
H2C H 0.684329 0.301430 1.117407 0.040 Uiso 1 1 calc R U . . .
C3C C 0.7134(11) 0.2432(8) 1.0304(4) 0.0297(18) Uani 1 1 d . . . . .
C4A C 0.8025(11) -0.0300(8) 0.3912(4) 0.0312(18) Uani 1 1 d . . . . .
H4A H 0.767053 -0.045918 0.427482 0.037 Uiso 1 1 calc R U . . .
C9B C 0.4032(13) -0.0395(7) 0.2611(5) 0.037(2) Uani 1 1 d . . . . .
H9B H 0.388898 -0.113890 0.255899 0.044 Uiso 1 1 calc R U . . .
C8B C 0.4627(12) 0.0112(8) 0.2162(5) 0.036(2) Uani 1 1 d . . . . .
C8A C 0.7550(11) 0.2522(8) 0.5279(4) 0.0290(18) Uani 1 1 d . . . . .
C11 C 0.9525(18) 0.0206(10) 0.8901(6) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.836976 -0.022851 0.880654 0.092 Uiso 1 1 calc R U . . .
H11B H 0.982075 0.045057 0.934081 0.092 Uiso 1 1 calc R U . . .
H11C H 1.045168 -0.020927 0.876107 0.092 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
Pt1A Br1A 2.4161(10) . ?
Pt1A Br2A 2.4127(10) . ?
Pt1A N1A 2.042(7) . ?
Pt1A N2A 2.022(7) . ?
Pt1C Br1C 2.4130(11) . ?
Pt1C Br2C 2.4147(12) . ?
Pt1C N2C 2.023(7) . ?
Pt1C N1C 2.033(7) . ?
Pt1B Br1B 2.4142(10) . ?
Pt1B Br2B 2.3951(11) . ?
Pt1B N2B 2.023(7) . ?
Pt1B N1B 2.022(7) . ?
Cl1B C3B 1.721(9) . ?
Cl1A C3A 1.728(9) . ?
Cl2A C8A 1.728(9) . ?
Cl2C C8C 1.723(9) . ?
Cl1C C3C 1.720(9) . ?
Cl2B C8B 1.731(9) . ?
N2B C6B 1.379(11) . ?
N2B C10B 1.339(12) . ?
N1B C5B 1.353(10) . ?
N1B C1B 1.339(11) . ?
N2C C6C 1.365(11) . ?
N2C C10C 1.336(11) . ?
N1C C5C 1.345(11) . ?
N1C C1C 1.347(11) . ?
N1A C5A 1.356(11) . ?
N1A C1A 1.333(12) . ?
N2A C6A 1.373(11) . ?
N2A C10A 1.336(11) . ?
O1 H1 0.8200 . ?
O1 C11 1.417(15) . ?
C5B C6B 1.448(11) . ?
C5B C4B 1.397(13) . ?
C5C C6C 1.487(11) . ?
C5C C4C 1.370(12) . ?
C6C C7C 1.379(12) . ?
C6B C7B 1.394(12) . ?
C6A C5A 1.461(11) . ?
C6A C7A 1.394(12) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.380(13) . ?
C5A C4A 1.388(13) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.378(14) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.384(12) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.369(13) . ?
C3B C2B 1.388(13) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.375(13) . ?
C4C H4C 0.9300 . ?
C4C C3C 1.390(12) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.364(13) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.378(13) . ?
C9C C8C 1.361(13) . ?
C3A C2A 1.375(13) . ?
C3A C4A 1.379(13) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.404(12) . ?
C2A H2A 0.9300 . ?
C10C H10C 0.9300 . ?
C2B H2B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.368(14) . ?
C10B H10B 0.9300 . ?
C10B C9B 1.381(14) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.357(13) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.359(14) . ?
C4A H4A 0.9300 . ?
C9B H9B 0.9300 . ?
C9B C8B 1.379(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
Br2A Pt1A Br1A 89.47(4) . . ?
N1A Pt1A Br1A 94.61(19) . . ?
N1A Pt1A Br2A 175.75(19) . . ?
N2A Pt1A Br1A 174.2(2) . . ?
N2A Pt1A Br2A 94.9(2) . . ?
N2A Pt1A N1A 81.1(3) . . ?
Br1C Pt1C Br2C 89.05(4) . . ?
N2C Pt1C Br1C 176.0(2) . . ?
N2C Pt1C Br2C 94.9(2) . . ?
N2C Pt1C N1C 80.6(3) . . ?
N1C Pt1C Br1C 95.4(2) . . ?
N1C Pt1C Br2C 175.4(2) . . ?
Br2B Pt1B Br1B 88.74(4) . . ?
N2B Pt1B Br1B 176.4(2) . . ?
N2B Pt1B Br2B 94.7(2) . . ?
N1B Pt1B Br1B 96.4(2) . . ?
N1B Pt1B Br2B 174.53(19) . . ?
N1B Pt1B N2B 80.2(3) . . ?
C6B N2B Pt1B 114.7(6) . . ?
C10B N2B Pt1B 126.7(7) . . ?
C10B N2B C6B 118.6(8) . . ?
C5B N1B Pt1B 115.0(6) . . ?
C1B N1B Pt1B 125.3(6) . . ?
C1B N1B C5B 119.7(7) . . ?
C6C N2C Pt1C 114.5(6) . . ?
C10C N2C Pt1C 126.9(6) . . ?
C10C N2C C6C 118.5(7) . . ?
C5C N1C Pt1C 115.2(6) . . ?
C5C N1C C1C 118.3(8) . . ?
C1C N1C Pt1C 126.5(6) . . ?
C5A N1A Pt1A 114.0(5) . . ?
C1A N1A Pt1A 126.3(6) . . ?
C1A N1A C5A 119.5(7) . . ?
C6A N2A Pt1A 113.7(6) . . ?
C10A N2A Pt1A 128.1(6) . . ?
C10A N2A C6A 118.2(7) . . ?
C11 O1 H1 109.5 . . ?
N1B C5B C6B 115.7(7) . . ?
N1B C5B C4B 121.1(8) . . ?
C4B C5B C6B 123.2(8) . . ?
N1C C5C C6C 114.6(7) . . ?
N1C C5C C4C 122.6(8) . . ?
C4C C5C C6C 122.7(8) . . ?
N2C C6C C5C 114.9(7) . . ?
N2C C6C C7C 122.2(8) . . ?
C7C C6C C5C 122.8(8) . . ?
N2B C6B C5B 114.4(7) . . ?
N2B C6B C7B 120.3(8) . . ?
C7B C6B C5B 125.1(8) . . ?
N2A C6A C5A 115.9(7) . . ?
N2A C6A C7A 122.0(8) . . ?
C7A C6A C5A 122.1(8) . . ?
N1B C1B H1B 119.3 . . ?
N1B C1B C2B 121.4(8) . . ?
C2B C1B H1B 119.3 . . ?
N1A C5A C6A 115.3(8) . . ?
N1A C5A C4A 121.0(8) . . ?
C4A C5A C6A 123.7(8) . . ?
N1C C1C H1C 119.1 . . ?
N1C C1C C2C 121.9(8) . . ?
C2C C1C H1C 119.1 . . ?
C6C C7C H7C 121.4 . . ?
C6C C7C C8C 117.2(8) . . ?
C8C C7C H7C 121.4 . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B C5B 118.9(8) . . ?
C3B C4B H4B 120.6 . . ?
C4B C3B Cl1B 120.0(7) . . ?
C4B C3B C2B 119.5(8) . . ?
C2B C3B Cl1B 120.5(7) . . ?
N1A C1A H1A 118.8 . . ?
N1A C1A C2A 122.4(8) . . ?
C2A C1A H1A 118.8 . . ?
C5C C4C H4C 121.0 . . ?
C5C C4C C3C 118.1(8) . . ?
C3C C4C H4C 121.0 . . ?
N2A C10A H10A 118.2 . . ?
N2A C10A C9A 123.5(9) . . ?
C9A C10A H10A 118.2 . . ?
C10C C9C H9C 120.7 . . ?
C8C C9C H9C 120.7 . . ?
C8C C9C C10C 118.6(8) . . ?
C2A C3A Cl1A 121.0(7) . . ?
C2A C3A C4A 120.6(9) . . ?
C4A C3A Cl1A 118.4(7) . . ?
C6A C7A H7A 121.7 . . ?
C6A C7A C8A 116.6(8) . . ?
C8A C7A H7A 121.7 . . ?
C1A C2A C3A 118.2(8) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
N2C C10C C9C 122.1(8) . . ?
N2C C10C H10C 118.9 . . ?
C9C C10C H10C 118.9 . . ?
C7C C8C Cl2C 119.2(7) . . ?
C9C C8C Cl2C 119.6(7) . . ?
C9C C8C C7C 121.2(8) . . ?
C1B C2B C3B 119.3(8) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C10A C9A H9A 120.8 . . ?
C10A C9A C8A 118.4(8) . . ?
C8A C9A H9A 120.8 . . ?
N2B C10B H10B 118.7 . . ?
N2B C10B C9B 122.5(10) . . ?
C9B C10B H10B 118.7 . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B C6B 119.7(9) . . ?
C8B C7B H7B 120.2 . . ?
C1C C2C H2C 120.4 . . ?
C3C C2C C1C 119.1(8) . . ?
C3C C2C H2C 120.4 . . ?
C4C C3C Cl1C 119.5(7) . . ?
C2C C3C Cl1C 120.6(7) . . ?
C2C C3C C4C 119.9(9) . . ?
C5A C4A H4A 120.8 . . ?
C3A C4A C5A 118.3(8) . . ?
C3A C4A H4A 120.8 . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B C10B 118.5(9) . . ?
C8B C9B H9B 120.7 . . ?
C7B C8B Cl2B 120.5(8) . . ?
C7B C8B C9B 120.3(9) . . ?
C9B C8B Cl2B 119.1(7) . . ?
C7A C8A Cl2A 117.4(7) . . ?
C9A C8A Cl2A 121.3(7) . . ?
C9A C8A C7A 121.3(8) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Pt1A N1A C5A C6A 1.3(9) . . . . ?
Pt1A N1A C5A C4A -176.1(6) . . . . ?
Pt1A N1A C1A C2A 174.3(6) . . . . ?
Pt1A N2A C6A C5A 2.2(9) . . . . ?
Pt1A N2A C6A C7A -177.2(6) . . . . ?
Pt1A N2A C10A C9A 178.0(6) . . . . ?
Pt1C N2C C6C C5C -2.8(9) . . . . ?
Pt1C N2C C6C C7C 179.1(6) . . . . ?
Pt1C N2C C10C C9C 179.3(6) . . . . ?
Pt1C N1C C5C C6C 1.8(8) . . . . ?
Pt1C N1C C5C C4C -178.6(6) . . . . ?
Pt1C N1C C1C C2C 179.4(6) . . . . ?
Pt1B N2B C6B C5B -0.6(8) . . . . ?
Pt1B N2B C6B C7B 174.5(6) . . . . ?
Pt1B N2B C10B C9B -175.7(7) . . . . ?
Pt1B N1B C5B C6B -2.9(9) . . . . ?
Pt1B N1B C5B C4B 178.0(6) . . . . ?
Pt1B N1B C1B C2B -178.6(6) . . . . ?
Cl1B C3B C2B C1B -178.3(7) . . . . ?
Cl1A C3A C2A C1A -179.0(7) . . . . ?
Cl1A C3A C4A C5A 177.8(6) . . . . ?
N2B C6B C7B C8B 2.6(12) . . . . ?
N2B C10B C9B C8B 0.3(14) . . . . ?
N1B C5B C6B N2B 2.3(10) . . . . ?
N1B C5B C6B C7B -172.6(7) . . . . ?
N1B C5B C4B C3B 1.1(12) . . . . ?
N1B C1B C2B C3B 0.4(13) . . . . ?
N2C C6C C7C C8C 0.9(12) . . . . ?
N1C C5C C6C N2C 0.7(10) . . . . ?
N1C C5C C6C C7C 178.7(7) . . . . ?
N1C C5C C4C C3C -0.8(12) . . . . ?
N1C C1C C2C C3C -0.9(13) . . . . ?
N1A C5A C4A C3A 1.7(12) . . . . ?
N1A C1A C2A C3A 0.9(13) . . . . ?
N2A C6A C5A N1A -2.3(11) . . . . ?
N2A C6A C5A C4A 175.0(8) . . . . ?
N2A C6A C7A C8A -1.3(12) . . . . ?
N2A C10A C9A C8A -0.8(13) . . . . ?
C5B N1B C1B C2B 0.6(12) . . . . ?
C5B C6B C7B C8B 177.3(8) . . . . ?
C5B C4B C3B Cl1B 177.6(6) . . . . ?
C5B C4B C3B C2B -0.1(12) . . . . ?
C5C N1C C1C C2C -0.2(12) . . . . ?
C5C C6C C7C C8C -177.0(7) . . . . ?
C5C C4C C3C Cl1C 178.5(6) . . . . ?
C5C C4C C3C C2C -0.4(12) . . . . ?
C6C N2C C10C C9C 0.9(12) . . . . ?
C6C C5C C4C C3C 178.8(7) . . . . ?
C6C C7C C8C Cl2C -179.1(6) . . . . ?
C6C C7C C8C C9C 1.8(13) . . . . ?
C6B N2B C10B C9B 1.5(13) . . . . ?
C6B C5B C4B C3B -178.0(7) . . . . ?
C6B C7B C8B Cl2B -176.8(6) . . . . ?
C6B C7B C8B C9B -0.7(13) . . . . ?
C6A N2A C10A C9A -0.1(13) . . . . ?
C6A C5A C4A C3A -175.5(8) . . . . ?
C6A C7A C8A Cl2A 178.6(6) . . . . ?
C6A C7A C8A C9A 0.4(12) . . . . ?
C1B N1B C5B C6B 177.8(7) . . . . ?
C1B N1B C5B C4B -1.4(11) . . . . ?
C5A N1A C1A C2A -1.0(12) . . . . ?
C5A C6A C7A C8A 179.3(7) . . . . ?
C1C N1C C5C C6C -178.5(7) . . . . ?
C1C N1C C5C C4C 1.1(11) . . . . ?
C1C C2C C3C Cl1C -177.7(7) . . . . ?
C1C C2C C3C C4C 1.3(13) . . . . ?
C4B C5B C6B N2B -178.6(7) . . . . ?
C4B C5B C6B C7B 6.5(13) . . . . ?
C4B C3B C2B C1B -0.6(13) . . . . ?
C1A N1A C5A C6A 177.0(7) . . . . ?
C1A N1A C5A C4A -0.4(12) . . . . ?
C4C C5C C6C N2C -179.0(7) . . . . ?
C4C C5C C6C C7C -0.9(12) . . . . ?
C10A N2A C6A C5A -179.4(7) . . . . ?
C10A N2A C6A C7A 1.2(12) . . . . ?
C10A C9A C8A Cl2A -177.5(7) . . . . ?
C10A C9A C8A C7A 0.6(13) . . . . ?
C7A C6A C5A N1A 177.1(8) . . . . ?
C7A C6A C5A C4A -5.6(13) . . . . ?
C2A C3A C4A C5A -1.8(13) . . . . ?
C10C N2C C6C C5C 175.8(7) . . . . ?
C10C N2C C6C C7C -2.3(12) . . . . ?
C10C C9C C8C Cl2C 177.8(7) . . . . ?
C10C C9C C8C C7C -3.2(13) . . . . ?
C8C C9C C10C N2C 1.8(13) . . . . ?
C10B N2B C6B C5B -178.2(7) . . . . ?
C10B N2B C6B C7B -3.0(11) . . . . ?
C10B C9B C8B Cl2B 175.4(7) . . . . ?
C10B C9B C8B C7B -0.8(14) . . . . ?
C4A C3A C2A C1A 0.5(13) . . . . ?

_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 1.981
_oxdiff_exptl_absorpt_empirical_full_min 0.529
