# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2161128'
loop_
_audit_author_name
_audit_author_address
'Makoto Kobayashi'
;Institute of Materials and Systems for Sustainability, Nagoya University
Japan
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_date             2022-03-22T17:50:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38  H75  Br2  Cl2  N2  Pt1'
_chemical_formula_sum            'C38 H84 Br0.60 Cl3.40 N2 Pt'
_chemical_formula_weight         932.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.59250(10)
_cell_length_b                   8.14060(10)
_cell_length_c                   20.0035(2)
_cell_angle_alpha                88.8910(10)
_cell_angle_beta                 80.8020(10)
_cell_angle_gamma                66.2290(10)
_cell_volume                     1115.54(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    39151
_cell_measurement_theta_min      2.9140
_cell_measurement_theta_max      34.9570
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             483

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0081153000
_diffrn_orient_matrix_UB_12      -0.0834693000
_diffrn_orient_matrix_UB_13      0.0044591000
_diffrn_orient_matrix_UB_21      0.0309106000
_diffrn_orient_matrix_UB_22      -0.0213576000
_diffrn_orient_matrix_UB_23      -0.0353115000
_diffrn_orient_matrix_UB_31      0.0984644000
_diffrn_orient_matrix_UB_32      -0.0407931000
_diffrn_orient_matrix_UB_33      0.0051695000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_number            58022
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             8515
_reflns_number_gt                8475
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8515
_refine_ls_number_parameters     210
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.02
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt -1 1 0.5 0.01789(2) Uani 1 2 d S . P . .
Cl02 Cl -1.08851(4) 0.96892(4) 0.39531(2) 0.02997(7) Uani 0.7629(11) 1 d . . P
. .
Br02 Br -1.08851(4) 0.96892(4) 0.39531(2) 0.02997(7) Uani 0.2371(11) 1 d . . P
. .
Cl03 Cl -0.74635(5) 0.71946(4) 0.47876(2) 0.02969(9) Uani 0.9373(11) 1 d . . P
. .
Br03 Br -0.74635(5) 0.71946(4) 0.47876(2) 0.02969(9) Uani 0.0627(11) 1 d . . P
. .
N004 N -0.32373(17) 0.74392(15) 0.60144(6) 0.01879(19) Uani 1 1 d . . . . .
C005 C -0.11322(19) 0.62393(18) 0.60503(7) 0.0208(2) Uani 1 1 d . . . . .
H05A H -0.030085 0.66388 0.573094 0.025 Uiso 1 1 calc R U . . .
H05B H -0.088745 0.502628 0.590422 0.025 Uiso 1 1 calc R U . . .
C006 C -0.3465(2) 0.7549(2) 0.52818(7) 0.0246(3) Uani 1 1 d . . . . .
H06A H -0.479903 0.828176 0.524522 0.037 Uiso 1 1 calc R U . . .
H06B H -0.310808 0.636392 0.508999 0.037 Uiso 1 1 calc R U . . .
H06C H -0.263483 0.807169 0.50412 0.037 Uiso 1 1 calc R U . . .
C007 C -0.3794(2) 0.92912(19) 0.63026(8) 0.0244(3) Uani 1 1 d . . . . .
H07A H -0.510855 1.003385 0.624582 0.037 Uiso 1 1 calc R U . . .
H07B H -0.292605 0.978701 0.607089 0.037 Uiso 1 1 calc R U . . .
H07C H -0.370584 0.924446 0.677655 0.037 Uiso 1 1 calc R U . . .
C008 C 0.4403(2) 0.32421(18) 0.73194(7) 0.0218(2) Uani 1 1 d . . . . .
H08A H 0.516481 0.31904 0.687595 0.026 Uiso 1 1 calc R U . . .
H08B H 0.424453 0.211887 0.736527 0.026 Uiso 1 1 calc R U . . .
C009 C 0.2391(2) 0.47700(19) 0.73465(7) 0.0223(2) Uani 1 1 d . . . . .
H09A H 0.152492 0.467449 0.774351 0.027 Uiso 1 1 calc R U . . .
H09B H 0.24961 0.591052 0.738947 0.027 Uiso 1 1 calc R U . . .
C010 C 0.1521(2) 0.47306(19) 0.67144(7) 0.0235(2) Uani 1 1 d . . . . .
H10A H 0.148882 0.356228 0.665884 0.028 Uiso 1 1 calc R U . . .
H10B H 0.235852 0.488577 0.632102 0.028 Uiso 1 1 calc R U . . .
C011 C 0.5559(2) 0.33842(19) 0.78578(7) 0.0229(2) Uani 1 1 d . . . . .
H11A H 0.563413 0.454624 0.784291 0.028 Uiso 1 1 calc R U . . .
H11B H 0.488243 0.330135 0.830307 0.028 Uiso 1 1 calc R U . . .
C012 C 1.0950(2) 0.0522(2) 0.81093(8) 0.0261(3) Uani 1 1 d . . . . .
H12A H 1.087763 -0.064084 0.810482 0.031 Uiso 1 1 calc R U . . .
H12B H 1.157123 0.066406 0.766223 0.031 Uiso 1 1 calc R U . . .
C013 C -0.0537(2) 0.6182(2) 0.67425(7) 0.0240(2) Uani 1 1 d . . . . .
H13A H -0.14408 0.591681 0.708087 0.029 Uiso 1 1 calc R U . . .
H13B H -0.056809 0.734009 0.686738 0.029 Uiso 1 1 calc R U . . .
C014 C -0.4576(2) 0.6661(2) 0.63824(8) 0.0252(3) Uani 1 1 d . . . . .
H14A H -0.449278 0.663857 0.685655 0.038 Uiso 1 1 calc R U . . .
H14B H -0.420221 0.54598 0.62043 0.038 Uiso 1 1 calc R U . . .
H14C H -0.58923 0.738663 0.632243 0.038 Uiso 1 1 calc R U . . .
C015 C 1.2209(2) 0.0551(2) 0.86266(8) 0.0259(3) Uani 1 1 d . . . . .
H15A H 1.157555 0.042711 0.907408 0.031 Uiso 1 1 calc R U . . .
H15B H 1.229196 0.170943 0.862657 0.031 Uiso 1 1 calc R U . . .
C016 C 0.8882(2) 0.1989(2) 0.82534(8) 0.0253(3) Uani 1 1 d . . . . .
H16A H 0.82741 0.187448 0.870654 0.03 Uiso 1 1 calc R U . . .
H16B H 0.894945 0.315421 0.824062 0.03 Uiso 1 1 calc R U . . .
C017 C 0.7617(2) 0.1903(2) 0.77483(8) 0.0253(3) Uani 1 1 d . . . . .
H17A H 0.752426 0.074889 0.777316 0.03 Uiso 1 1 calc R U . . .
H17B H 0.826021 0.196683 0.729483 0.03 Uiso 1 1 calc R U . . .
C018 C 1.5515(2) -0.0892(2) 0.90188(8) 0.0254(3) Uani 1 1 d . . . . .
H18A H 1.556438 0.027906 0.903091 0.03 Uiso 1 1 calc R U . . .
H18B H 1.489021 -0.105339 0.946249 0.03 Uiso 1 1 calc R U . . .
C019 C 1.8826(2) -0.2300(2) 0.94050(8) 0.0255(3) Uani 1 1 d . . . . .
H19A H 1.822771 -0.251527 0.984475 0.031 Uiso 1 1 calc R U . . .
H19B H 1.882965 -0.111334 0.943248 0.031 Uiso 1 1 calc R U . . .
C020 C 1.4273(2) -0.0925(2) 0.84939(8) 0.0252(3) Uani 1 1 d . . . . .
H20A H 1.419295 -0.208377 0.849046 0.03 Uiso 1 1 calc R U . . .
H20B H 1.491392 -0.079467 0.804857 0.03 Uiso 1 1 calc R U . . .
C021 C 1.7594(2) -0.2333(2) 0.88782(8) 0.0252(3) Uani 1 1 d . . . . .
H21A H 1.754576 -0.350402 0.886437 0.03 Uiso 1 1 calc R U . . .
H21B H 1.822198 -0.216846 0.843552 0.03 Uiso 1 1 calc R U . . .
C022 C 2.0927(2) -0.3690(2) 0.92481(8) 0.0288(3) Uani 1 1 d . . . . .
H22A H 2.092147 -0.48764 0.922071 0.035 Uiso 1 1 calc R U . . .
H22B H 2.152288 -0.347534 0.880796 0.035 Uiso 1 1 calc R U . . .
C023 C 2.2165(3) -0.3663(3) 0.97721(9) 0.0359(4) Uani 1 1 d . . . . .
H23A H 2.346549 -0.456557 0.964443 0.054 Uiso 1 1 calc R U . . .
H23B H 2.220624 -0.250281 0.979472 0.054 Uiso 1 1 calc R U . . .
H23C H 2.160438 -0.390492 1.020779 0.054 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Cl03 2.3098(3) 2_376 ?
Pt01 Cl03 2.3098(3) . ?
Pt01 Cl02 2.3471(3) . ?
Pt01 Cl02 2.3471(3) 2_376 ?
N004 C007 1.4920(18) . ?
N004 C014 1.4958(17) . ?
N004 C006 1.4997(18) . ?
N004 C005 1.5130(17) . ?
C005 C013 1.5178(19) . ?
C008 C009 1.5259(19) . ?
C008 C011 1.5273(19) . ?
C009 C010 1.5238(19) . ?
C010 C013 1.5253(19) . ?
C011 C017 1.525(2) . ?
C012 C015 1.524(2) . ?
C012 C016 1.527(2) . ?
C015 C020 1.527(2) . ?
C016 C017 1.521(2) . ?
C018 C021 1.525(2) . ?
C018 C020 1.526(2) . ?
C019 C021 1.524(2) . ?
C019 C022 1.524(2) . ?
C022 C023 1.522(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Pt01 Cl03 180 2_376 . ?
Cl03 Pt01 Cl02 90.964(12) 2_376 . ?
Cl03 Pt01 Cl02 89.034(12) . . ?
Cl03 Pt01 Cl02 89.036(12) 2_376 2_376 ?
Cl03 Pt01 Cl02 90.966(12) . 2_376 ?
Cl02 Pt01 Cl02 180 . 2_376 ?
C007 N004 C014 109.35(11) . . ?
C007 N004 C006 108.66(11) . . ?
C014 N004 C006 108.58(11) . . ?
C007 N004 C005 111.72(11) . . ?
C014 N004 C005 110.68(10) . . ?
C006 N004 C005 107.76(11) . . ?
N004 C005 C013 115.59(11) . . ?
C009 C008 C011 115.39(11) . . ?
C010 C009 C008 111.76(12) . . ?
C009 C010 C013 113.04(12) . . ?
C017 C011 C008 111.54(12) . . ?
C015 C012 C016 113.31(12) . . ?
C005 C013 C010 108.87(12) . . ?
C012 C015 C020 113.88(13) . . ?
C017 C016 C012 112.80(12) . . ?
C016 C017 C011 114.64(12) . . ?
C021 C018 C020 113.60(12) . . ?
C021 C019 C022 113.33(13) . . ?
C018 C020 C015 113.40(12) . . ?
C019 C021 C018 113.41(12) . . ?
C023 C022 C019 113.60(14) . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-propanol, water, N-Methylformamide'
