# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2083871'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 Br N4 O8 P2 Pt'
_chemical_formula_weight         685.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6978(15)
_cell_length_b                   8.6438(18)
_cell_length_c                   8.8483(19)
_cell_angle_alpha                85.271(4)
_cell_angle_beta                 86.921(5)
_cell_angle_gamma                67.163(4)
_cell_volume                     470.37(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3655
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      34.9

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_F_000             327
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    9.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3655
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.301
_diffrn_reflns_theta_max         34.882
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3655
_reflns_number_gt                3616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3655
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.5000 0.0000 0.0000 0.01978(5) Uani 1 2 d S . P . .
Br1 Br 0.86137(9) 0.01303(7) -0.00373(6) 0.02944(10) Uani 0.5 1 d . . P . .
P1 P 0.73738(12) 0.24396(8) 0.48939(8) 0.02608(13) Uani 1 1 d . . . . .
N1 N 0.3566(4) 0.2476(3) 0.0400(2) 0.0232(4) Uani 1 1 d . . . . .
O3 O 0.7794(4) 0.1049(3) 0.3857(3) 0.0423(6) Uani 1 1 d . . . . .
N2 N 0.5028(4) -0.0160(3) 0.2337(2) 0.0264(4) Uani 1 1 d . . . . .
H2A H 0.4935 -0.1121 0.2702 0.032 Uiso 1 1 calc R U . . .
H2B H 0.6258 -0.0138 0.2647 0.032 Uiso 1 1 calc R U . . .
O4 O 0.5263(4) 0.2956(3) 0.5783(3) 0.0425(6) Uani 1 1 d . . . . .
O1 O 0.7503(5) 0.4006(3) 0.3947(3) 0.0538(8) Uani 1 1 d . . . . .
H7 H 0.7276 0.4770 0.4507 0.081 Uiso 1 1 calc R U . . .
O2 O 0.9302(5) 0.1903(3) 0.6010(3) 0.0565(8) Uani 1 1 d . . . . .
H8 H 0.9386 0.1039 0.6511 0.085 Uiso 1 1 calc R U . . .
C1 C 0.3331(5) 0.3754(3) -0.0645(3) 0.0264(5) Uani 1 1 d . . . . .
H1 H 0.3793 0.3522 -0.1641 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2879(5) 0.2804(3) 0.1852(3) 0.0256(5) Uani 1 1 d . . . . .
C6 C 0.3148(5) 0.1292(4) 0.2899(3) 0.0308(6) Uani 1 1 d . . . . .
H6A H 0.3404 0.1495 0.3919 0.037 Uiso 1 1 calc R U . . .
H6B H 0.1845 0.1055 0.2922 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2406(5) 0.5416(3) -0.0257(3) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.2234 0.6292 -0.0989 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1749(5) 0.5751(3) 0.1224(4) 0.0322(6) Uani 1 1 d . . . . .
H3 H 0.1148 0.6855 0.1504 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1987(5) 0.4431(4) 0.2298(3) 0.0316(6) Uani 1 1 d . . . . .
H4 H 0.1553 0.4640 0.3302 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 N1 2.030(2) 2_655 ?
Pt01 N1 2.030(2) . ?
Pt01 N2 2.062(2) 2_655 ?
Pt01 N2 2.062(2) . ?
Pt01 Br1 2.4647(8) . ?
Pt01 Br1 2.4647(8) 2_655 ?
Br1 Br1 1.7859(13) 2_755 ?
P1 O3 1.502(2) . ?
P1 O4 1.505(2) . ?
P1 O1 1.562(3) . ?
P1 O2 1.567(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.356(3) . ?
N2 C6 1.489(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
O1 H7 0.8200 . ?
O2 H8 0.8200 . ?
C1 C2 1.391(4) . ?
C1 H1 0.9300 . ?
C5 C4 1.380(4) . ?
C5 C6 1.494(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt01 N1 180.0 2_655 . ?
N1 Pt01 N2 79.83(9) 2_655 2_655 ?
N1 Pt01 N2 100.17(9) . 2_655 ?
N1 Pt01 N2 100.17(9) 2_655 . ?
N1 Pt01 N2 79.83(9) . . ?
N2 Pt01 N2 180.0 2_655 . ?
N1 Pt01 Br1 89.07(7) 2_655 . ?
N1 Pt01 Br1 90.93(7) . . ?
N2 Pt01 Br1 91.36(8) 2_655 . ?
N2 Pt01 Br1 88.64(8) . . ?
N1 Pt01 Br1 90.93(7) 2_655 2_655 ?
N1 Pt01 Br1 89.07(7) . 2_655 ?
N2 Pt01 Br1 88.64(8) 2_655 2_655 ?
N2 Pt01 Br1 91.36(8) . 2_655 ?
Br1 Pt01 Br1 180.0 . 2_655 ?
Br1 Br1 Pt01 170.65(5) 2_755 . ?
O3 P1 O4 115.63(16) . . ?
O3 P1 O1 108.99(17) . . ?
O4 P1 O1 109.41(13) . . ?
O3 P1 O2 108.57(13) . . ?
O4 P1 O2 109.62(18) . . ?
O1 P1 O2 104.0(2) . . ?
C1 N1 C5 119.9(2) . . ?
C1 N1 Pt01 124.82(18) . . ?
C5 N1 Pt01 115.24(17) . . ?
C6 N2 Pt01 108.55(16) . . ?
C6 N2 H2A 110.0 . . ?
Pt01 N2 H2A 110.0 . . ?
C6 N2 H2B 110.0 . . ?
Pt01 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
P1 O1 H7 109.5 . . ?
P1 O2 H8 109.5 . . ?
N1 C1 C2 121.0(2) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 115.2(2) . . ?
C4 C5 C6 123.6(2) . . ?
N2 C6 C5 108.2(2) . . ?
N2 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.159



_exptl_crystal_recrystallization_method electrocrystallization
